smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(OC)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@H]1COC(C)(C)O1	ZINC000005063463	194403216	/nfs/dbraw/zinc/40/32/16/194403216.db2.gz	IMSKFQCOQDKJKO-XMTFNYHQSA-N	0	0	460.545	2.359	40	30		JEEBRN
CC(=O)c1c(C)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c(C#N)c1-c1cccc2ccccc21	ZINC000005956201	194409770	/nfs/dbraw/zinc/40/97/70/194409770.db2.gz	QOLXSKVAIOOLDH-DEMACUESSA-N	0	0	480.542	2.393	40	30		JEEBRN
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCC(=O)OC	ZINC000059139923	195392884	/nfs/dbraw/zinc/39/28/84/195392884.db2.gz	MBXJYHGPCFMRPT-UHFFFAOYSA-N	0	0	467.341	2.328	40	30		JEEBRN
C/C(=N\N)c1ccc2c(c1)OCCOCCOc1ccc(/C(C)=N/N)cc1OCCOCCO2	ZINC000012362231	518459707	/nfs/dbraw/zinc/45/97/07/518459707.db2.gz	ZDKBPVCPQVDTIR-XUIWWLCJSA-N	0	0	472.542	2.314	40	30		JEEBRN
C=C1C[C@H]2[C@@](C)(C(=O)C(=O)C3C(C)(C)C(=O)C[C@H](O)[C@@]32C)[C@]2(C(=O)OC)C(=O)[C@H](C)OC(=O)[C@@]12C	ZINC000031160283	518666604	/nfs/dbraw/zinc/66/66/04/518666604.db2.gz	YGLJLBFWQLNDEJ-NJVDBKHASA-N	0	0	488.533	2.010	40	30	biogenic,in-vitro	JEEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000035877223	520501898	/nfs/dbraw/zinc/50/18/98/520501898.db2.gz	KFSJSXGNFDTNGM-ABCOOTEDSA-N	0	0	472.450	2.500	40	30		JEEBRN
CCOc1ccc(C(=O)C2C(C(=O)OC)=Nc3nnnn3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000010232107	520873994	/nfs/dbraw/zinc/87/39/94/520873994.db2.gz	QAJUOPOXDACAMG-GOSISDBHSA-N	0	0	450.411	2.305	40	30		JEEBRN
CN(C)c1ccc(-c2nnnn2[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc(C#N)c4)CO[C@H]23)cc1	ZINC000004147542	522127818	/nfs/dbraw/zinc/12/78/18/522127818.db2.gz	BXXYBBSAGKQKCD-DOIPELPJSA-N	0	0	461.482	2.234	40	30	biogenic,in-vitro	JEEBRN
COc1ccc(/C=N/OCC(=O)NCCCCNC(=O)CO/N=C/c2ccc(OC)cc2)cc1	ZINC000033701538	523452371	/nfs/dbraw/zinc/45/23/71/523452371.db2.gz	TWZDBHBPVDDHKZ-DPCVLPDWSA-N	0	0	470.526	2.118	40	30		JEEBRN
CO[C@H]1C=CC=C([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)C1	ZINC000035980702	523961486	/nfs/dbraw/zinc/96/14/86/523961486.db2.gz	OOFWQVPRPSNJKI-GQOCTPOGSA-N	0	0	480.561	2.449	40	30		JEEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000020561638	523969395	/nfs/dbraw/zinc/96/93/95/523969395.db2.gz	ZACWGELWUDIVGA-FOPRYUNUSA-N	0	0	459.495	2.203	40	30		JEEBRN
COc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000032635292	526137554	/nfs/dbraw/zinc/13/75/54/526137554.db2.gz	RKJSXUYKYWRADM-XNONZUHUSA-N	0	0	469.585	2.211	40	30		JEEBRN
N#C[C@H](C(=O)NCCNC(=O)[C@H](C#N)C(=S)Nc1ccccc1)C(=S)Nc1ccccc1	ZINC000018068632	526506009	/nfs/dbraw/zinc/50/60/09/526506009.db2.gz	NYEUCDVTOMVMAH-HDICACEKSA-N	0	0	464.576	2.377	40	30		JEEBRN
N#Cc1c(-c2ccc(Cl)cc2)c2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1=S)CCCC2	ZINC000006007072	526515808	/nfs/dbraw/zinc/51/58/08/526515808.db2.gz	CDGNAJQMMNFZRS-MYGYKHERSA-N	0	0	462.955	2.261	40	30		JEEBRN
N#Cc1c(-c2ccc(Cl)cc2)c2c(n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1=S)CCCC2	ZINC000006007070	526515839	/nfs/dbraw/zinc/51/58/39/526515839.db2.gz	CDGNAJQMMNFZRS-OUJGAGHGSA-N	0	0	462.955	2.261	40	30		JEEBRN
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1=S	ZINC000006004557	526517637	/nfs/dbraw/zinc/51/76/37/526517637.db2.gz	JOCROWQIHNGUKC-VJFDXUIRSA-N	0	0	450.516	2.396	40	30		JEEBRN
Cn1c2nc(NN=Cc3cccc([N+](=O)[O-])c3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O	ZINC000033334880	527121445	/nfs/dbraw/zinc/12/14/45/527121445.db2.gz	TYYCVDUYJIZMSO-KSEXSDGBSA-N	0	0	467.873	2.490	40	30		JEEBRN
NNC(=S)NNC(C(=O)Nc1ccc(Cl)c(Cl)c1)=C([C@@H]1OC(=O)c2ccccc21)[N+](=O)[O-]	ZINC000017216056	527269049	/nfs/dbraw/zinc/26/90/49/527269049.db2.gz	HBURQZBWTNGUJE-KAHLMOIESA-N	0	0	497.320	2.183	40	30		JEEBRN
C#C[C@@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@H]1OC(C)(C)O[C@H]1[C@H]1COC(C)(C)O1	ZINC000004946663	554483874	/nfs/dbraw/zinc/48/38/74/554483874.db2.gz	RTSOYJNCANRTQG-NCOADZHNSA-N	0	0	450.400	2.333	40	30		JEEBRN
Cc1ccc(-c2c(C#N)c(=S)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c3c2C(=O)CC(C)(C)C3)cc1	ZINC000005536887	554491972	/nfs/dbraw/zinc/49/19/72/554491972.db2.gz	LRPQGROTWAFGTD-GEFFGTOZSA-N	0	0	484.574	2.192	40	30		JEEBRN
CCOC(=O)[C@@H]1C(c2ccc(F)cc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	ZINC000013408046	555396953	/nfs/dbraw/zinc/39/69/53/555396953.db2.gz	LJNCRMQIEZEHFK-NKPGLDSYSA-N	0	0	491.356	2.373	40	30		JEEBRN
CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	ZINC000019909298	555537120	/nfs/dbraw/zinc/53/71/20/555537120.db2.gz	GXJISIOPLWMKPJ-ZGRTYHRDSA-N	0	0	478.519	2.486	40	30		JEEBRN
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]2C(=O)NO)cc1	ZINC000013804669	555622937	/nfs/dbraw/zinc/62/29/37/555622937.db2.gz	KXZZWRQJKQVMKR-HSZRJFAPSA-N	0	0	495.557	2.383	40	30	in-vitro	JEEBRN
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(S(N)(=O)=O)cc1	ZINC000014404118	555807073	/nfs/dbraw/zinc/80/70/73/555807073.db2.gz	ZXVYZQQCMCGACZ-BSBNDGSWSA-N	0	0	477.524	2.222	40	30		JEEBRN
COc1cc(CN=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc(OC)c1OC	ZINC000012580221	556078421	/nfs/dbraw/zinc/07/84/21/556078421.db2.gz	MJADYSOMPVECMJ-FYJGNVAPSA-N	0	0	480.499	2.088	40	30		JEEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	ZINC000032507793	556442465	/nfs/dbraw/zinc/44/24/65/556442465.db2.gz	AADRNFYTSCVHHX-JITNXMJGSA-N	0	0	462.524	2.394	40	30		JEEBRN
COc1ccc(CN2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032508391	556443140	/nfs/dbraw/zinc/44/31/40/556443140.db2.gz	CCTUMMZVYLMOIW-ZKACAFABSA-N	0	0	483.612	2.207	40	30		JEEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc3c(c2)OCO3)cc1OC	ZINC000032508233	556443176	/nfs/dbraw/zinc/44/31/76/556443176.db2.gz	OXKCAAQQJVLMHU-XWMUZAHQSA-N	0	0	490.559	2.277	40	30		JEEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc3c(c2)OCO3)cc1OC	ZINC000032508235	556443182	/nfs/dbraw/zinc/44/31/82/556443182.db2.gz	OXKCAAQQJVLMHU-CGDOESGZSA-N	0	0	490.559	2.277	40	30		JEEBRN
COc1ccccc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000032634471	556455641	/nfs/dbraw/zinc/45/56/41/556455641.db2.gz	KLAUTSAKWOXJID-UABOMPJPSA-N	0	0	469.585	2.211	40	30		JEEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	ZINC000032634454	556455658	/nfs/dbraw/zinc/45/56/58/556455658.db2.gz	WAOBVTUMYLCWQS-MYKXQOSBSA-N	0	0	457.549	2.342	40	30		JEEBRN
C=C1C[C@H]2[C@]3(C)C(C(=O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@@]12C)C(C)(C)C(=O)C[C@H]3O	ZINC000035270833	560086870	/nfs/dbraw/zinc/08/68/70/560086870.db2.gz	YGLJLBFWQLNDEJ-SJDODCRFSA-N	0	0	488.533	2.010	40	30	biogenic,in-vitro	JEEBRN
O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)ON1C(=O)CCC1=O	ZINC000071788241	569698299	/nfs/dbraw/zinc/69/82/99/569698299.db2.gz	LXDKEAJZVMCBRR-SFHVURJKSA-N	0	0	454.435	2.022	40	30		JEEBRN
C=CCNC(=O)/C(C#N)=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1	ZINC000097993586	569748787	/nfs/dbraw/zinc/74/87/87/569748787.db2.gz	FGJQWAAMBVBZBH-XSRHVAFNSA-N	0	0	453.470	2.306	40	30		JEEBRN
Cc1cc(C)cc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101309474	569791230	/nfs/dbraw/zinc/79/12/30/569791230.db2.gz	RVTNUOYGEUQJLB-BEDPTPRDSA-N	0	0	453.586	2.430	40	30		JEEBRN
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1)C1CC1	ZINC000101317783	569793092	/nfs/dbraw/zinc/79/30/92/569793092.db2.gz	XXAXPSHTZXDCRW-BREGNPSQSA-N	0	0	462.334	2.303	40	30		JEEBRN
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000038309959	569801251	/nfs/dbraw/zinc/80/12/51/569801251.db2.gz	ISSQQUKLQJHHOR-OSNGSNEUSA-N	0	0	452.494	2.415	40	30	in-vitro	JEEBRN
O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1C=C[C@H]2[C@H]2C(N=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C[C@@H]21	ZINC000043761785	569838456	/nfs/dbraw/zinc/83/84/56/569838456.db2.gz	UVZZHCYJZWPTAK-KKKORKEBSA-N	0	0	475.421	2.387	40	30		JEEBRN
COC(=O)C(=O)/C(=C\NC(=S)N/N=C1\C(=O)Nc2ccccc21)C(=O)c1c(C)[nH]c2ccccc21	ZINC000104303966	569845078	/nfs/dbraw/zinc/84/50/78/569845078.db2.gz	FBUFGRLOILTEBD-PTNGSMBKSA-N	0	0	489.513	2.106	40	30		JEEBRN
COc1c(C=N[N-]c2nc(N(C)C)nc(NCc3ccccc3)[nH+]2)cc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000408718019	570025942	/nfs/dbraw/zinc/02/59/42/570025942.db2.gz	CGSLLSLTOKAMPA-WSDLNYQXSA-N	0	0	467.446	2.243	40	30		JEEBRN
COc1cc(C=NNc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)ccc1OC(C)=O	ZINC000408718279	570026057	/nfs/dbraw/zinc/02/60/57/570026057.db2.gz	HGBNXCSGWXZQBL-WGOQTCKBSA-N	0	0	477.525	2.122	40	30		JEEBRN
COc1c(OC(C)=O)ccc(CN=Nc2nc3nonc3nc2Nc2ccc(F)cc2)c1[N+](=O)[O-]	ZINC000408721245	570026856	/nfs/dbraw/zinc/02/68/56/570026856.db2.gz	NKBWOYLJXPUDSL-AFPJDJCSSA-N	0	0	482.388	2.027	40	30		JEEBRN
Ic1ccc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCOCC3)n2)o1	ZINC000408726257	570028158	/nfs/dbraw/zinc/02/81/58/570028158.db2.gz	KNOCJFVAIYWYGE-XDHOZWIPSA-N	0	0	483.314	2.342	40	30		JEEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cccs1	ZINC000408956350	570084959	/nfs/dbraw/zinc/08/49/59/570084959.db2.gz	RGZVVFNLJRUZDI-IHSVQVTCSA-N	0	0	474.539	2.269	40	30		JEEBRN
O=C(COc1ccc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc1)N1CCOCC1	ZINC000409016670	570101274	/nfs/dbraw/zinc/10/12/74/570101274.db2.gz	VIQFIEQZTIMYEH-JLPGSUDCSA-N	0	0	453.520	2.390	40	30		JEEBRN
C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC	ZINC000409125614	570137710	/nfs/dbraw/zinc/13/77/10/570137710.db2.gz	ACHTXJCHDXRGAK-LICLKQGHSA-N	0	0	495.351	2.365	40	30		JEEBRN
C#CCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3ccccc3C(=O)OC)CCC[C@H]2O)cc1	ZINC000012480521	291465609	/nfs/dbraw/zinc/46/56/09/291465609.db2.gz	IDEXECZKYHHZTN-FGZHOGPDSA-N	0	0	465.506	2.272	40	30	biogenic,in-vitro	JEEBRN
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	ZINC000004273381	194386664	/nfs/dbraw/zinc/38/66/64/194386664.db2.gz	FEBLZLNTKCEFIT-PFMILFMQSA-N	0	0	452.494	2.367	40	30	biogenic,in-vitro	JEEBRN
CCN1CCN(C(=O)/C(C#N)=c2/s/c(=C\c3ccc(Cl)cc3)c(=O)n2-c2ccccc2)CC1	ZINC000033482457	521659813	/nfs/dbraw/zinc/65/98/13/521659813.db2.gz	XGNGWXNPWRLTLS-JAQJGPGCSA-N	0	0	479.005	2.220	40	30		JEEBRN
CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=S)Nc2cccc(C#N)c2)c1	ZINC000004147728	522285141	/nfs/dbraw/zinc/28/51/41/522285141.db2.gz	FZGRAXXUBIJEMT-UWHLTILDSA-N	0	0	492.565	2.097	40	30	biogenic,in-vitro	JEEBRN
Cc1ccc(S(=O)(=O)O[C@H]2[C@H]3OC(C)(C)O[C@@H]3O[C@@H]2[C@@H]2CSC(=S=O)S2)cc1	ZINC000004933635	525626432	/nfs/dbraw/zinc/62/64/32/525626432.db2.gz	DTXXISPQLZREMC-JARUQAPTSA-N	0	0	464.608	2.094	40	30		JEEBRN
N#Cc1c(-c2ccc(Cl)cc2)c2c(n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1=S)CCCC2	ZINC000006007075	526516391	/nfs/dbraw/zinc/51/63/91/526516391.db2.gz	CDGNAJQMMNFZRS-KTIPNOMGSA-N	0	0	462.955	2.261	40	30		JEEBRN
CC(=O)c1c(C)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=S)c(C#N)c1-c1cccc2ccccc21	ZINC000005956196	554498840	/nfs/dbraw/zinc/49/88/40/554498840.db2.gz	QOLXSKVAIOOLDH-UZZNCIHVSA-N	0	0	480.542	2.393	40	30		JEEBRN
COc1ccc(/C=N/[C@@H]2[C@@H](OC)O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H]2OS(C)(=O)=O)cc1	ZINC000006507204	554548235	/nfs/dbraw/zinc/54/82/35/554548235.db2.gz	IQGXVJWECOFTEP-OSANLVPCSA-N	0	0	477.535	2.313	40	30		JEEBRN
CCOc1cc(C=NNc2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)[nH]2)ccc1O	ZINC000020175756	555681952	/nfs/dbraw/zinc/68/19/52/555681952.db2.gz	WMGJSRZQPQQJKQ-AUEPDCJTSA-N	0	0	470.511	2.492	40	30		JEEBRN
CCOC(=O)C1=C(COC(=O)CO/N=C/c2ccc(OC)cc2)NC(=O)N[C@H]1c1ccc(C)o1	ZINC000023014588	556000260	/nfs/dbraw/zinc/00/02/60/556000260.db2.gz	ZZLZPYGOFOZIAO-ZGRCRBMVSA-N	0	0	471.466	2.362	40	30		JEEBRN
C#CCOc1c(I)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OC	ZINC000027369874	556277182	/nfs/dbraw/zinc/27/71/82/556277182.db2.gz	DHCXEYHZFDKELT-MDWZMJQESA-N	0	0	456.261	2.418	40	30		JEEBRN
COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c(OC)c1	ZINC000013085384	556284099	/nfs/dbraw/zinc/28/40/99/556284099.db2.gz	CFGICRIEZPTWAL-HSZRJFAPSA-N	0	0	493.564	2.435	40	30		JEEBRN
C=CCN1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000032504462	556438945	/nfs/dbraw/zinc/43/89/45/556438945.db2.gz	RQAHFYKLFHNCLG-FDGKAANRSA-N	0	0	479.624	2.405	40	30		JEEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	ZINC000032507534	556441587	/nfs/dbraw/zinc/44/15/87/556441587.db2.gz	UQJFVOMFEXUUIC-ACDXOUECSA-N	0	0	485.603	2.380	40	30		JEEBRN
COc1ccc(CN2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032508390	556443122	/nfs/dbraw/zinc/44/31/22/556443122.db2.gz	CCTUMMZVYLMOIW-XWFMMPOZSA-N	0	0	483.612	2.207	40	30		JEEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	ZINC000032634455	556455638	/nfs/dbraw/zinc/45/56/38/556455638.db2.gz	WAOBVTUMYLCWQS-YRUMVWCYSA-N	0	0	457.549	2.342	40	30		JEEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	ZINC000032634809	556456188	/nfs/dbraw/zinc/45/61/88/556456188.db2.gz	HJEIWVXRHYNIPU-HKKHXYRBSA-N	0	0	475.539	2.481	40	30		JEEBRN
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	ZINC000032639327	556458348	/nfs/dbraw/zinc/45/83/48/556458348.db2.gz	IEFNWGYBWXGBSV-AAGTZJIKSA-N	0	0	453.767	2.350	40	30		JEEBRN
COc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032639659	556458866	/nfs/dbraw/zinc/45/88/66/556458866.db2.gz	HWFUOCJNUFQTLL-MYSGOMSKSA-N	0	0	469.585	2.211	40	30		JEEBRN
CC1(C)OC[C@]23C=CC(=O)[C@]12C(=O)[C@H](O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	ZINC000252505048	560040981	/nfs/dbraw/zinc/04/09/81/560040981.db2.gz	IUXAGRKMQRVAMG-FTRWCNCBSA-N	0	0	468.502	2.302	40	30	biogenic,in-vitro	JEEBRN
CC[C@H](C)C(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@@]4(O)C(=O)C(C)=C[C@@H]4[C@]3(O)[C@H](C)[C@@H]1OC(C)=O)C2(C)C	ZINC000072320301	560078067	/nfs/dbraw/zinc/07/80/67/560078067.db2.gz	LJNNQVFOVQWDMN-NHVMBNEOSA-N	0	0	490.593	2.098	40	30	biogenic,in-vitro	JEEBRN
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2c3ccccc3N(C)C2=O)C[C@@H](C)O1	ZINC000059489858	569605819	/nfs/dbraw/zinc/60/58/19/569605819.db2.gz	RVKBJXOKBDTVHN-VSXDWEEXSA-N	0	0	473.511	2.185	40	30		JEEBRN
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	ZINC000033702528	569631042	/nfs/dbraw/zinc/63/10/42/569631042.db2.gz	ZTBGTYNKSASNMX-MRXNPFEDSA-N	0	0	488.595	2.432	40	30		JEEBRN
CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C/c3cccc(Cl)c3)c(=O)n2-c2ccc(F)cc2)CC1	ZINC000097993603	569748804	/nfs/dbraw/zinc/74/88/04/569748804.db2.gz	BPTCPRQORCHWCR-HQTVGPENSA-N	0	0	496.995	2.359	40	30		JEEBRN
CS(=O)(=O)O[C@H](COCc1ccccc1)[C@@H](COCc1ccccc1)OS(C)(=O)=O	ZINC000100420341	569759769	/nfs/dbraw/zinc/75/97/69/569759769.db2.gz	KKTNTHUHISMHRV-WOJBJXKFSA-N	0	0	458.554	2.110	40	30		JEEBRN
CS(=O)(=O)O[C@@H](COCc1ccccc1)[C@H](COCc1ccccc1)OS(C)(=O)=O	ZINC000100420344	569759837	/nfs/dbraw/zinc/75/98/37/569759837.db2.gz	KKTNTHUHISMHRV-PMACEKPBSA-N	0	0	458.554	2.110	40	30		JEEBRN
C=CCN1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000036638591	569779506	/nfs/dbraw/zinc/77/95/06/569779506.db2.gz	RQAHFYKLFHNCLG-IHHSFFOWSA-N	0	0	479.624	2.405	40	30		JEEBRN
COc1ccc(CCN2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101302684	569790639	/nfs/dbraw/zinc/79/06/39/569790639.db2.gz	XQWNMAVUZPDZGB-SFEJASTKSA-N	0	0	460.577	2.414	40	30		JEEBRN
Cc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C	ZINC000101310800	569791540	/nfs/dbraw/zinc/79/15/40/569791540.db2.gz	VMKOPFFZYADTHA-BEDPTPRDSA-N	0	0	453.586	2.430	40	30		JEEBRN
Cc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1C	ZINC000101310792	569791567	/nfs/dbraw/zinc/79/15/67/569791567.db2.gz	VMKOPFFZYADTHA-MYSGOMSKSA-N	0	0	453.586	2.430	40	30		JEEBRN
Cc1ccc(C)c(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101313083	569791914	/nfs/dbraw/zinc/79/19/14/569791914.db2.gz	XOJRZFPVONOSDV-XNONZUHUSA-N	0	0	453.586	2.430	40	30		JEEBRN
Cc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F	ZINC000101314822	569792505	/nfs/dbraw/zinc/79/25/05/569792505.db2.gz	LFXITUODMWUFRD-YRUMVWCYSA-N	0	0	457.549	2.260	40	30		JEEBRN
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(OCCC#N)Oc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	ZINC000217356494	569879955	/nfs/dbraw/zinc/87/99/55/569879955.db2.gz	CSTDPXBQOOLNCL-OYMALDSQSA-N	0	0	485.817	2.281	40	30		JEEBRN
C=CCc1cc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC	ZINC000224461503	569945143	/nfs/dbraw/zinc/94/51/43/569945143.db2.gz	IBMDLPLDICNOHK-UHFFFAOYSA-N	0	0	460.552	2.253	40	30		JEEBRN
C=CCN(c1cccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1)S(C)(=O)=O	ZINC000225087937	569974144	/nfs/dbraw/zinc/97/41/44/569974144.db2.gz	XGPZIKJHMAYFLQ-UHFFFAOYSA-N	0	0	463.537	2.093	40	30		JEEBRN
CNc1c(I)cc(/C=N/NC(N)=S)cc1I	ZINC000408743309	570032822	/nfs/dbraw/zinc/03/28/22/570032822.db2.gz	VREJRGNDAZHEGH-LNKIKWGQSA-N	0	0	460.082	2.105	40	30		JEEBRN
NC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(I)cc2)cc1	ZINC000408753242	570034847	/nfs/dbraw/zinc/03/48/47/570034847.db2.gz	FUHDYKGVVONZSY-DJKKODMXSA-N	0	0	454.293	2.476	40	30		JEEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cccc(OC)c1	ZINC000408951163	570084100	/nfs/dbraw/zinc/08/41/00/570084100.db2.gz	MTRFQCSWXCLJQH-ASVXZCSJSA-N	0	0	498.536	2.216	40	30		JEEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cccc(OC)c1	ZINC000408951164	570084143	/nfs/dbraw/zinc/08/41/43/570084143.db2.gz	MTRFQCSWXCLJQH-LUHBCCLNSA-N	0	0	498.536	2.216	40	30		JEEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(F)cc1	ZINC000408958935	570085243	/nfs/dbraw/zinc/08/52/43/570085243.db2.gz	XLHCWLOBSAYFNB-XIABNSLWSA-N	0	0	486.500	2.346	40	30		JEEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(OC)cc1	ZINC000408959050	570085283	/nfs/dbraw/zinc/08/52/83/570085283.db2.gz	YDEHJNWVMWSLHD-ASVXZCSJSA-N	0	0	498.536	2.216	40	30		JEEBRN
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br	ZINC000409125548	570137681	/nfs/dbraw/zinc/13/76/81/570137681.db2.gz	AVKPZZFBCKFAHJ-LFIBNONCSA-N	0	0	465.325	2.356	40	30		JEEBRN
CCOc1cc(/C=N\NC(=S)NCc2ccccc2)ccc1OCC(=O)N1CCOCC1	ZINC000409208518	570168164	/nfs/dbraw/zinc/16/81/64/570168164.db2.gz	CQVPUTCYXIWZOB-XYGWBWBKSA-N	0	0	456.568	2.321	40	30		JEEBRN
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c([N+](=O)[O-])c1	ZINC000409295940	570195311	/nfs/dbraw/zinc/19/53/11/570195311.db2.gz	POSVGSIUSBVBTJ-UHFFFAOYSA-N	0	0	460.244	2.122	40	30		JEEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)c(OC)c1	ZINC000409304185	570197516	/nfs/dbraw/zinc/19/75/16/570197516.db2.gz	JGKNRVCNPFVYQM-UHFFFAOYSA-N	0	0	489.326	2.485	40	30		JEEBRN
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(N)=O	ZINC000409307139	570198249	/nfs/dbraw/zinc/19/82/49/570198249.db2.gz	SZTSAAOZMXATLN-UHFFFAOYSA-N	0	0	475.299	2.231	40	30		JEEBRN
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](N(C#N)Cc2ccccc2)[C@@H]1OS(C)(=O)=O	ZINC000004887155	194401463	/nfs/dbraw/zinc/40/14/63/194401463.db2.gz	ZUQUBSYMNMUBGH-ZKPZVSKHSA-N	0	0	474.535	2.169	40	30		JEEBRN
C#C[C@@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@H]1OC(C)(C)O[C@H]1[C@@H]1COC(C)(C)O1	ZINC000004946664	194401885	/nfs/dbraw/zinc/40/18/85/194401885.db2.gz	RTSOYJNCANRTQG-QZWWFDLISA-N	0	0	450.400	2.333	40	30		JEEBRN
CNNC(C(=O)Nc1ccc(C)c(C)c1)=C(C(=O)OC)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000008653473	194472880	/nfs/dbraw/zinc/47/28/80/194472880.db2.gz	GRAXNVGMRWCEGC-ICUSRCCUSA-N	0	0	466.454	2.331	40	30		JEEBRN
COc1ccc(N2CCN(CC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)cc1	ZINC000057711664	195357692	/nfs/dbraw/zinc/35/76/92/195357692.db2.gz	AHSRPPKESAKIGF-UHFFFAOYSA-N	0	0	474.583	2.126	40	30		JEEBRN
CCc1c(C)sc(NC(=O)[C@@H]2C[C@H](c3cn(CC)nc3C)NS(=O)(=O)N2C)c1C#N	ZINC000057730416	195358744	/nfs/dbraw/zinc/35/87/44/195358744.db2.gz	QBFTYDYOOGHMHY-SJORKVTESA-N	0	0	450.590	2.234	40	30		JEEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	ZINC000032634211	518824470	/nfs/dbraw/zinc/82/44/70/518824470.db2.gz	LQPYTFKBYWGHJZ-NWCBFNCISA-N	0	0	459.977	2.466	40	30		JEEBRN
C=CCn1c(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)nnc1-c1ccncc1	ZINC000016363837	519214343	/nfs/dbraw/zinc/21/43/43/519214343.db2.gz	BKRYIIGUZWSYOV-UHFFFAOYSA-N	0	0	480.510	2.356	40	30		JEEBRN
CC(C)N1c2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C1=O	ZINC000009403582	519699829	/nfs/dbraw/zinc/69/98/29/519699829.db2.gz	JWAQUFBLUODGDN-ATJXCDBQSA-N	0	0	473.511	2.187	40	30		JEEBRN
CCN(CC)c1ccc(/C=N\N2C(=O)c3cccc4c(NC(CO)(CO)CO)ccc(c43)C2=O)cc1	ZINC000019143514	520884600	/nfs/dbraw/zinc/88/46/00/520884600.db2.gz	PQCUNHFMRAQSOA-MUXKCCDJSA-N	0	0	490.560	2.444	40	30		JEEBRN
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	ZINC000032639604	521066581	/nfs/dbraw/zinc/06/65/81/521066581.db2.gz	HFHXNNVDMQRZDJ-AZNAFKMUSA-N	0	0	450.323	2.303	40	30		JEEBRN
CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C/c3ccc(Cl)cc3)c(=O)n2-c2ccccc2)CC1	ZINC000033482461	521659620	/nfs/dbraw/zinc/65/96/20/521659620.db2.gz	XGNGWXNPWRLTLS-XONZCVNRSA-N	0	0	479.005	2.220	40	30		JEEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000012319984	523970399	/nfs/dbraw/zinc/97/03/99/523970399.db2.gz	JINILXIAMWRGMF-OYYNGEPBSA-N	0	0	458.467	2.397	40	30		JEEBRN
Cc1ccc(Cn2c3nn(CC#N)c(=O)n3c3cc(C(=O)NC4CCCC4)ccc3c2=O)cc1	ZINC000045943690	524770627	/nfs/dbraw/zinc/77/06/27/524770627.db2.gz	GOVQJNBBIWKOJA-UHFFFAOYSA-N	0	0	456.506	2.364	40	30		JEEBRN
O=C(Oc1cccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1)c1ccccc1	ZINC000033395431	526445213	/nfs/dbraw/zinc/44/52/13/526445213.db2.gz	LGSCANMPYGERSL-ITYLOYPMSA-N	0	0	489.536	2.210	40	30		JEEBRN
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1=S	ZINC000006004555	526517489	/nfs/dbraw/zinc/51/74/89/526517489.db2.gz	JOCROWQIHNGUKC-BUPNWXMQSA-N	0	0	450.516	2.396	40	30		JEEBRN
COC(=O)[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000004824835	554482630	/nfs/dbraw/zinc/48/26/30/554482630.db2.gz	GGDHRBZBKSCHGZ-RDTXWAMCSA-N	0	0	465.440	2.337	40	30		JEEBRN
CCc1cc(-c2cccc3ccccc32)c(C#N)c(=S)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000005955346	554498842	/nfs/dbraw/zinc/49/88/42/554498842.db2.gz	CTCYOPSKCJOLSB-VJFDXUIRSA-N	0	0	452.532	2.444	40	30		JEEBRN
CCOC(=O)[C@H]1C(c2ccc(F)cc2)[C@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	ZINC000013408058	555396873	/nfs/dbraw/zinc/39/68/73/555396873.db2.gz	LJNCRMQIEZEHFK-HJUPKNEGSA-N	0	0	491.356	2.373	40	30		JEEBRN
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(S(N)(=O)=O)cc1	ZINC000014404121	555807142	/nfs/dbraw/zinc/80/71/42/555807142.db2.gz	ZXVYZQQCMCGACZ-XOMICKMZSA-N	0	0	477.524	2.222	40	30		JEEBRN
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(N)=S)cc2Br)cc1	ZINC000015224634	555886192	/nfs/dbraw/zinc/88/61/92/555886192.db2.gz	MNNDIVIMXVXPDN-DJKKODMXSA-N	0	0	471.358	2.342	40	30		JEEBRN
NC(=O)C1=c2sc(=Cc3ccccc3)c(=O)n2C(N)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1	ZINC000016451028	556139806	/nfs/dbraw/zinc/13/98/06/556139806.db2.gz	GXYYPZVUYYFQNE-UZLGTAQGSA-N	0	0	479.561	2.182	40	30		JEEBRN
COc1ccccc1C[C@H](NC(C)=O)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	ZINC000013085110	556283231	/nfs/dbraw/zinc/28/32/31/556283231.db2.gz	ATVYXXLCBXRVJG-QFIPXVFZSA-N	0	0	463.538	2.427	40	30		JEEBRN
CN(C)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032502821	556437385	/nfs/dbraw/zinc/43/73/85/556437385.db2.gz	OWZFIVQBUZUXBP-XWFMMPOZSA-N	0	0	482.628	2.269	40	30		JEEBRN
CN(C)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032502825	556437486	/nfs/dbraw/zinc/43/74/86/556437486.db2.gz	OWZFIVQBUZUXBP-LHUFXSHWSA-N	0	0	482.628	2.269	40	30		JEEBRN
COc1ccc(CCN2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032503645	556437728	/nfs/dbraw/zinc/43/77/28/556437728.db2.gz	KMEYWEDVAKYYDZ-TWAXNNGESA-N	0	0	497.639	2.250	40	30		JEEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc3c(c2)OCO3)cc1	ZINC000032507726	556442172	/nfs/dbraw/zinc/44/21/72/556442172.db2.gz	GDLGZSTZRLPUIF-NZBXZTISSA-N	0	0	474.560	2.264	40	30		JEEBRN
COc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000032507723	556442216	/nfs/dbraw/zinc/44/22/16/556442216.db2.gz	BNBVSSUDUMQXDX-JHIQSCMMSA-N	0	0	490.003	2.475	40	30		JEEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	ZINC000032507863	556442440	/nfs/dbraw/zinc/44/24/40/556442440.db2.gz	UCJDWUUJNLGVQW-BLUJNEACSA-N	0	0	474.560	2.264	40	30		JEEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	ZINC000032507789	556442459	/nfs/dbraw/zinc/44/24/59/556442459.db2.gz	AADRNFYTSCVHHX-FCKOFNPBSA-N	0	0	462.524	2.394	40	30		JEEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	ZINC000032507795	556442472	/nfs/dbraw/zinc/44/24/72/556442472.db2.gz	AADRNFYTSCVHHX-JFHYSVCESA-N	0	0	462.524	2.394	40	30		JEEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	ZINC000032508231	556443137	/nfs/dbraw/zinc/44/31/37/556443137.db2.gz	OIAYOIHUMVLXAM-AHUWTGMKSA-N	0	0	460.533	2.268	40	30		JEEBRN
COc1ccc(OC)c(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000032634388	556455664	/nfs/dbraw/zinc/45/56/64/556455664.db2.gz	WQQQDZTUCCFNRJ-VPOZQFSISA-N	0	0	499.611	2.220	40	30		JEEBRN
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	ZINC000032639326	556458266	/nfs/dbraw/zinc/45/82/66/556458266.db2.gz	IEFNWGYBWXGBSV-DRYFDLRVSA-N	0	0	453.767	2.350	40	30		JEEBRN
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2c3ccccc3N(C)C2=O)C[C@H](C)O1	ZINC000059489857	569605919	/nfs/dbraw/zinc/60/59/19/569605919.db2.gz	RVKBJXOKBDTVHN-VUVNTABSSA-N	0	0	473.511	2.185	40	30		JEEBRN
CC(=O)OC[C@H](CO)c1c(O)c(O)c2c(c1O)C(=O)C(=O)C1C(C)(C)[C@@H](OC(C)=O)CC[C@]21C	ZINC000068601968	569691410	/nfs/dbraw/zinc/69/14/10/569691410.db2.gz	TZUQHNPSYKAAGX-LUFVGAHGSA-N	0	0	478.494	2.460	40	30		JEEBRN
CCCCCCCCO[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	ZINC000072400213	569703581	/nfs/dbraw/zinc/70/35/81/569703581.db2.gz	MKWRBOCGIQFSER-MNVIUDHYSA-N	0	0	459.536	2.020	40	30		JEEBRN
C=CCN(CN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O)CN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O	ZINC000101113576	569783366	/nfs/dbraw/zinc/78/33/66/569783366.db2.gz	IHOWRWZSZUUKCI-WNKDZCFJSA-N	0	0	452.338	2.425	40	30		JEEBRN
CCOc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101309287	569791232	/nfs/dbraw/zinc/79/12/32/569791232.db2.gz	JDXMCFNPSSHJGU-BEDPTPRDSA-N	0	0	469.585	2.211	40	30		JEEBRN
CCOc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101309284	569791241	/nfs/dbraw/zinc/79/12/41/569791241.db2.gz	JDXMCFNPSSHJGU-MYSGOMSKSA-N	0	0	469.585	2.211	40	30		JEEBRN
Cc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1C	ZINC000101310791	569791611	/nfs/dbraw/zinc/79/16/11/569791611.db2.gz	VMKOPFFZYADTHA-PKNAGCDMSA-N	0	0	453.586	2.430	40	30		JEEBRN
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1)C1CC1	ZINC000101317788	569793099	/nfs/dbraw/zinc/79/30/99/569793099.db2.gz	XXAXPSHTZXDCRW-LTUGMUNRSA-N	0	0	462.334	2.303	40	30		JEEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000102009508	569808917	/nfs/dbraw/zinc/80/89/17/569808917.db2.gz	ZACWGELWUDIVGA-CCMJGWDWSA-N	0	0	459.495	2.203	40	30		JEEBRN
Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@H](COS(=O)(=O)c3ccc(C)cc3)CO2)cc1	ZINC000104376502	569845461	/nfs/dbraw/zinc/84/54/61/569845461.db2.gz	ZWQHYTBRRKEKBF-ROUUACIJSA-N	0	0	456.538	2.198	40	30		JEEBRN
CCOC(=O)[C@@H]1C[C@@H]2/C(=N/NC(N)=S)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1	ZINC000218904231	569883602	/nfs/dbraw/zinc/88/36/02/569883602.db2.gz	RHOODRQSFWQUPU-IPXATQFHSA-N	0	0	452.602	2.069	40	30		JEEBRN
C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	ZINC000223114734	569899809	/nfs/dbraw/zinc/89/98/09/569899809.db2.gz	SWBMVMIFZLGTEW-NRFANRHFSA-N	0	0	478.014	2.474	40	30		JEEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	ZINC000408704623	570024124	/nfs/dbraw/zinc/02/41/24/570024124.db2.gz	QPEFBJAJGNHDHZ-HNNXBMFYSA-N	0	0	459.524	2.167	40	30		JEEBRN
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(S(N)(=O)=O)cc3)o2)cc1	ZINC000408870684	570059527	/nfs/dbraw/zinc/05/95/27/570059527.db2.gz	XCCILBILVSCSJL-DHRITJCHSA-N	0	0	498.517	2.109	40	30		JEEBRN
C#CCOc1ccc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1I	ZINC000408903383	570070006	/nfs/dbraw/zinc/07/00/06/570070006.db2.gz	SGALZMJCGXBUJQ-FMIVXFBMSA-N	0	0	452.273	2.116	40	30		JEEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccccc1	ZINC000408955288	570084885	/nfs/dbraw/zinc/08/48/85/570084885.db2.gz	QHRMVUBRMGDVCY-IXUOJCAQSA-N	0	0	468.510	2.207	40	30		JEEBRN
N#Cc1ccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CC=C[C@@H](CNC(=O)[C@@H]3C2)O4)cc1	ZINC000253404984	570097128	/nfs/dbraw/zinc/09/71/28/570097128.db2.gz	RPAQPIFZAJMPMT-LSQMVHIFSA-N	0	0	486.572	2.497	40	30		JEEBRN
O=C(CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)ON1C(=O)CCC1=O	ZINC000255987787	570106539	/nfs/dbraw/zinc/10/65/39/570106539.db2.gz	MKPBJHNMTZCVEA-LJQANCHMSA-N	0	0	468.462	2.412	40	30		JEEBRN
O=[N+]([O-])c1cc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c(Cl)cc1Cl	ZINC000409210703	570169554	/nfs/dbraw/zinc/16/95/54/570169554.db2.gz	GIHDFKQADMXWBN-NHDPSOOVSA-N	0	0	483.316	2.206	40	30		JEEBRN
CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1C(=O)[C@H](O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	ZINC000257741532	291468825	/nfs/dbraw/zinc/46/88/25/291468825.db2.gz	YZMKFMIZNSOPSN-ZFKLHQIFSA-N	0	0	486.517	2.108	40	30	biogenic,in-vitro	JEEBRN
COC(OC)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H]1COC(C)(C)O1	ZINC000005063459	194403278	/nfs/dbraw/zinc/40/32/78/194403278.db2.gz	IMSKFQCOQDKJKO-WNRNVDISSA-N	0	0	460.545	2.359	40	30		JEEBRN
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	ZINC000005202040	194403536	/nfs/dbraw/zinc/40/35/36/194403536.db2.gz	GXJISIOPLWMKPJ-AJIIZAQNSA-N	0	0	478.519	2.486	40	30		JEEBRN
Cc1ccc(-c2c(C#N)c(=S)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c3c2C(=O)CC(C)(C)C3)cc1	ZINC000005536891	194406590	/nfs/dbraw/zinc/40/65/90/194406590.db2.gz	LRPQGROTWAFGTD-CJBTUOLMSA-N	0	0	484.574	2.192	40	30		JEEBRN
C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON=C1CCCC1	ZINC000005957548	194409994	/nfs/dbraw/zinc/40/99/94/194409994.db2.gz	GIHGPMYOIHAAGA-LPHOPBHVSA-N	0	0	474.558	2.217	40	30		JEEBRN
C=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1\SC(=S)N(CC)C1=O	ZINC000033690107	519152719	/nfs/dbraw/zinc/15/27/19/519152719.db2.gz	NHNQYHNSMVWTGC-DJTQBEGKSA-N	0	0	477.658	2.401	40	30		JEEBRN
CCOC(=O)[C@@H](C(C)=O)[C@H](C(C)=O)c1cc(N)nc(NC(=N)Nc2cc(Cl)ccc2OC)n1	ZINC000035376443	520998348	/nfs/dbraw/zinc/99/83/48/520998348.db2.gz	OJFWZXKOFJULDG-MSOLQXFVSA-N	0	0	476.921	2.220	40	30		JEEBRN
CCc1nnc(N=NCc2cc(Br)cc(I)c2O)n1N	ZINC000016162587	522757286	/nfs/dbraw/zinc/75/72/86/522757286.db2.gz	MRMQWNKLEMLOJW-PJQLUOCWSA-N	0	0	451.066	2.073	40	30		JEEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	ZINC000020561278	523970194	/nfs/dbraw/zinc/97/01/94/523970194.db2.gz	VDPWVNNHSANLFE-FOPRYUNUSA-N	0	0	459.495	2.203	40	30		JEEBRN
COc1ccc(CN2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032508392	524018704	/nfs/dbraw/zinc/01/87/04/524018704.db2.gz	CCTUMMZVYLMOIW-LHUFXSHWSA-N	0	0	483.612	2.207	40	30		JEEBRN
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=S)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000006004579	525713624	/nfs/dbraw/zinc/71/36/24/525713624.db2.gz	YYPNGFTVCGQJQI-AHJNKEMKSA-N	0	0	454.504	2.297	40	30		JEEBRN
N#CCCN(CCC#N)C(=O)CSc1nnc(SCC(=O)N(CCC#N)CCC#N)s1	ZINC000020157068	526454960	/nfs/dbraw/zinc/45/49/60/526454960.db2.gz	AUPSOTPGTAGXAF-UHFFFAOYSA-N	0	0	476.613	2.034	40	30		JEEBRN
Cc1ccc(S(=O)(=O)OC[C@H]2CO[C@H](COS(=O)(=O)c3ccc(C)cc3)CO2)cc1	ZINC000001685064	553982407	/nfs/dbraw/zinc/98/24/07/553982407.db2.gz	ZWQHYTBRRKEKBF-HDICACEKSA-N	0	0	456.538	2.198	40	30		JEEBRN
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	ZINC000005202042	554487102	/nfs/dbraw/zinc/48/71/02/554487102.db2.gz	GXJISIOPLWMKPJ-YOCVKEFZSA-N	0	0	478.519	2.486	40	30		JEEBRN
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	ZINC000019909301	555537105	/nfs/dbraw/zinc/53/71/05/555537105.db2.gz	GXJISIOPLWMKPJ-PZORDLPLSA-N	0	0	478.519	2.486	40	30		JEEBRN
COCc1cc(C)[nH+]c(NNC=C2C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)c1C#N	ZINC000016312261	556134903	/nfs/dbraw/zinc/13/49/03/556134903.db2.gz	MLWGBMAJWRLSIC-ATXJHCGVSA-N	0	0	450.524	2.487	40	30		JEEBRN
CCOC(=O)C(=O)C(=C(NN(C)C)C(=O)Nc1ccc(C)cc1C)c1nc2ccccc2[nH]c1=O	ZINC000017216062	556242240	/nfs/dbraw/zinc/24/22/40/556242240.db2.gz	IKKCDXPZMQQPIR-GEBBVNGGSA-N	0	0	477.521	2.312	40	30		JEEBRN
Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(F)cc23)NC(=O)CSc2nnnn2C)n1	ZINC000018077283	556283857	/nfs/dbraw/zinc/28/38/57/556283857.db2.gz	WTEZWSZXHCBWQR-UHFFFAOYSA-N	0	0	482.549	2.156	40	30		JEEBRN
COc1cc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)cc(OC)c1	ZINC000013085537	556284371	/nfs/dbraw/zinc/28/43/71/556284371.db2.gz	DQKZSZVMVBAHAT-DEOSSOPVSA-N	0	0	493.564	2.435	40	30		JEEBRN
CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C\c3ccc(C)cc3C)c(=O)n2-c2ccccc2C)CC1	ZINC000028733952	556340582	/nfs/dbraw/zinc/34/05/82/556340582.db2.gz	GHDVVBDDAZZZDE-LKEYXPSUSA-N	0	0	486.641	2.491	40	30		JEEBRN
COc1ccc(CCN2CNC(=NS(=O)(=O)c3ccc(Br)cc3)NC2)cc1OC	ZINC000030874636	556385990	/nfs/dbraw/zinc/38/59/90/556385990.db2.gz	HDVPACACJJGVKF-UHFFFAOYSA-N	0	0	483.388	2.164	40	30		JEEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	ZINC000032508229	556443143	/nfs/dbraw/zinc/44/31/43/556443143.db2.gz	OIAYOIHUMVLXAM-RQDDAKKMSA-N	0	0	460.533	2.268	40	30		JEEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	ZINC000032634453	556455626	/nfs/dbraw/zinc/45/56/26/556455626.db2.gz	WAOBVTUMYLCWQS-SQMCUVOGSA-N	0	0	457.549	2.342	40	30		JEEBRN
Cn1c2nc(NN=Cc3ccccc3[N+](=O)[O-])n(CCCc3ccccc3)c2c(=O)n(C)c1=O	ZINC000032815338	556502786	/nfs/dbraw/zinc/50/27/86/556502786.db2.gz	GUXYCAAXXCCGAO-BUVRLJJBSA-N	0	0	461.482	2.421	40	30		JEEBRN
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	ZINC000118922125	560045360	/nfs/dbraw/zinc/04/53/60/560045360.db2.gz	FEBLZLNTKCEFIT-SMVXAHDMSA-N	0	0	452.494	2.367	40	30	biogenic,in-vitro	JEEBRN
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2C(=O)Nc3ccccc32)C[C@H](C)O1	ZINC000059489831	569605907	/nfs/dbraw/zinc/60/59/07/569605907.db2.gz	JTPIQRBDDNJUPX-BETUJISGSA-N	0	0	459.484	2.161	40	30		JEEBRN
C=CCN1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000036638593	569779516	/nfs/dbraw/zinc/77/95/16/569779516.db2.gz	RQAHFYKLFHNCLG-HTTDXBOPSA-N	0	0	479.624	2.405	40	30		JEEBRN
COc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	ZINC000101312657	569791757	/nfs/dbraw/zinc/79/17/57/569791757.db2.gz	CNKONQACFVPFHH-VAIHUBBGSA-N	0	0	462.549	2.384	40	30		JEEBRN
COc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	ZINC000101312655	569791763	/nfs/dbraw/zinc/79/17/63/569791763.db2.gz	CNKONQACFVPFHH-AEZKDZDTSA-N	0	0	462.549	2.384	40	30		JEEBRN
C=CCn1c2nn(CC(=O)Nc3ccccc3F)c(=O)n2c2cc(C(=O)N[C@@H](C)CC)ccc2c1=O	ZINC000038486844	569801536	/nfs/dbraw/zinc/80/15/36/569801536.db2.gz	SRZBLSQSPFYRIW-HNNXBMFYSA-N	0	0	492.511	2.303	40	30		JEEBRN
COCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(OC)cc1OC	ZINC000102959718	569829966	/nfs/dbraw/zinc/82/99/66/569829966.db2.gz	PMJRDOLOFVKHQJ-NZSCJIQFSA-N	0	0	456.524	2.468	40	30		JEEBRN
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1	ZINC000224278238	569938992	/nfs/dbraw/zinc/93/89/92/569938992.db2.gz	BDKDGEOJGIRRMJ-LLVKDONJSA-N	0	0	456.571	2.381	40	30		JEEBRN
COc1cc(/C=N/NC(N)=S)cc(Br)c1OS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000408762986	570037312	/nfs/dbraw/zinc/03/73/12/570037312.db2.gz	CZJHSUCLRVREAB-QGMBQPNBSA-N	0	0	489.329	2.301	40	30		JEEBRN
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(OCC)c2)C(=O)NC1=S	ZINC000408902663	570069373	/nfs/dbraw/zinc/06/93/73/570069373.db2.gz	PMHVFJNYYLAXFS-MDWZMJQESA-N	0	0	452.916	2.493	40	30		JEEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccccc1OC	ZINC000408948053	570083738	/nfs/dbraw/zinc/08/37/38/570083738.db2.gz	KCNIJCYFPFWHHY-SRAHDCGTSA-N	0	0	498.536	2.216	40	30		JEEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(C)o1	ZINC000408957527	570085116	/nfs/dbraw/zinc/08/51/16/570085116.db2.gz	TXPWQOVACQKZNU-VABOSUEISA-N	0	0	472.498	2.109	40	30		JEEBRN
N#Cc1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(COc3ccccc3)nn2)c1	ZINC000003842103	194363835	/nfs/dbraw/zinc/36/38/35/194363835.db2.gz	NYZSTWBTWJLBQU-FNAHDJPLSA-N	0	0	462.535	2.423	40	30	biogenic,in-vitro	JEEBRN
N#Cc1ccc(C#N)c2c1OCCOCCOc1c(C#N)ccc(C#N)c1OCCOCCO2	ZINC000003847084	194364285	/nfs/dbraw/zinc/36/42/85/194364285.db2.gz	QIELMYGWICJVSQ-UHFFFAOYSA-N	0	0	460.446	2.436	40	30		JEEBRN
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](N(C#N)Cc2ccccc2)[C@@H]1OS(C)(=O)=O	ZINC000004887156	194401313	/nfs/dbraw/zinc/40/13/13/194401313.db2.gz	ZUQUBSYMNMUBGH-WKOLOUIMSA-N	0	0	474.535	2.169	40	30		JEEBRN
N#CNC1=NCN(C2CCCCCC2)CN1CN1CN(C2CCCCCC2)CN=C1NC#N	ZINC000021267157	195292602	/nfs/dbraw/zinc/29/26/02/195292602.db2.gz	LEFOFKAZEBUPSX-UHFFFAOYSA-N	0	0	454.627	2.308	40	30		JEEBRN
CCc1c(C)sc(NC(=O)[C@H]2C[C@H](c3cn(CC)nc3C)NS(=O)(=O)N2C)c1C#N	ZINC000057730422	195358624	/nfs/dbraw/zinc/35/86/24/195358624.db2.gz	QBFTYDYOOGHMHY-IAGOWNOFSA-N	0	0	450.590	2.234	40	30		JEEBRN
CCc1c(C)sc(NC(=O)[C@@H]2C[C@@H](c3cn(CC)nc3C)NS(=O)(=O)N2C)c1C#N	ZINC000057730431	195358959	/nfs/dbraw/zinc/35/89/59/195358959.db2.gz	QBFTYDYOOGHMHY-IRXDYDNUSA-N	0	0	450.590	2.234	40	30		JEEBRN
C/C(=N\N)c1ccc2c(c1)OCCOCCOc1cc(/C(C)=N/N)ccc1OCCOCCO2	ZINC000012362230	518459918	/nfs/dbraw/zinc/45/99/18/518459918.db2.gz	MRQXLLULZZALOY-XUIWWLCJSA-N	0	0	472.542	2.314	40	30		JEEBRN
CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3ccc(OC)cc3)[nH]2)cc1	ZINC000009695125	520053860	/nfs/dbraw/zinc/05/38/60/520053860.db2.gz	VABLXZHDDQLPIE-CIAFOILYSA-N	0	0	489.583	2.288	40	30		JEEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000035877222	520499882	/nfs/dbraw/zinc/49/98/82/520499882.db2.gz	KFSJSXGNFDTNGM-XVWMFJGMSA-N	0	0	472.450	2.500	40	30		JEEBRN
CC[C@@]1(C)NC(=O)N(N=Cc2cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)C1=O	ZINC000009468112	523732183	/nfs/dbraw/zinc/73/21/83/523732183.db2.gz	PDTIJAJUQJRGOK-DGEAWOGYSA-N	0	0	487.582	2.169	40	30		JEEBRN
CO[C@H]1C=CC=C([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)C1	ZINC000035980699	523962049	/nfs/dbraw/zinc/96/20/49/523962049.db2.gz	OOFWQVPRPSNJKI-QATBIIFWSA-N	0	0	480.561	2.449	40	30		JEEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1	ZINC000020561501	523969238	/nfs/dbraw/zinc/96/92/38/523969238.db2.gz	OHGRKQICVPIWCI-FOPRYUNUSA-N	0	0	489.521	2.212	40	30		JEEBRN
COc1ccc(Cl)cc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000032634525	524217340	/nfs/dbraw/zinc/21/73/40/524217340.db2.gz	KZMVKQHUGOAEQH-YXDNYIMLSA-N	0	0	490.003	2.475	40	30		JEEBRN
COc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	ZINC000032635202	524383392	/nfs/dbraw/zinc/38/33/92/524383392.db2.gz	ATASGAVSRAFSMK-MTBKWOTGSA-N	0	0	499.611	2.220	40	30		JEEBRN
O=C(Oc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)c1ccccc1	ZINC000033395444	526439830	/nfs/dbraw/zinc/43/98/30/526439830.db2.gz	GAYXWYJSKSMVDX-ITYLOYPMSA-N	0	0	489.536	2.210	40	30		JEEBRN
O=S(=O)(c1ccc(Cl)c(NC(=S)N/N=C/c2ccc3c(c2)OCO3)c1)N1CCOCC1	ZINC000012311331	527272381	/nfs/dbraw/zinc/27/23/81/527272381.db2.gz	JNRZQHJSBWIJOR-SRZZPIQSSA-N	0	0	482.971	2.410	40	30		JEEBRN
O=c1nc(N2CCOCC2)ccn1C(/N=C(\c1ccccc1)N1CCOCC1)=C(Cl)Cl	ZINC000000973050	527496417	/nfs/dbraw/zinc/49/64/17/527496417.db2.gz	VJRBKSSZOJVTOS-NCELDCMTSA-N	0	0	464.353	2.420	40	30		JEEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1	ZINC000102558036	536897155	/nfs/dbraw/zinc/89/71/55/536897155.db2.gz	OHGRKQICVPIWCI-CCMJGWDWSA-N	0	0	489.521	2.212	40	30		JEEBRN
C#C[C@@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1	ZINC000004946661	554483448	/nfs/dbraw/zinc/48/34/48/554483448.db2.gz	RTSOYJNCANRTQG-WCXIOVBPSA-N	0	0	450.400	2.333	40	30		JEEBRN
CO[C@H]1C=CC=C([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)C1	ZINC000016734791	556155831	/nfs/dbraw/zinc/15/58/31/556155831.db2.gz	OOFWQVPRPSNJKI-CODAWKSHSA-N	0	0	480.561	2.449	40	30		JEEBRN
COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c(OC)c1	ZINC000019117495	556331198	/nfs/dbraw/zinc/33/11/98/556331198.db2.gz	XDZYIXCGOQFMRN-QHCPKHFHSA-N	0	0	479.581	2.420	40	30		JEEBRN
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	ZINC000032639603	556458883	/nfs/dbraw/zinc/45/88/83/556458883.db2.gz	HFHXNNVDMQRZDJ-DDGKQPTKSA-N	0	0	450.323	2.303	40	30		JEEBRN
C=C1C(=O)[C@]23[C@H](OC(C)=O)[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]12CCC[C@@](C)(CO[C@@H]1O)[C@H]2C[C@H]3OC(C)=O	ZINC000068564891	569691233	/nfs/dbraw/zinc/69/12/33/569691233.db2.gz	MFPFSPOVOCFXOL-JRPXADFQSA-N	0	0	490.549	2.088	40	30		JEEBRN
O=S(=O)(N1CCOCC1)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I	ZINC000068591368	569691399	/nfs/dbraw/zinc/69/13/99/569691399.db2.gz	HZQVFGPHOCPYDK-UHFFFAOYSA-N	0	0	493.110	2.471	40	30		JEEBRN
Cc1ccc(CN2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101302104	569790526	/nfs/dbraw/zinc/79/05/26/569790526.db2.gz	RLLIDNPWFPWGOG-BEDPTPRDSA-N	0	0	453.586	2.117	40	30		JEEBRN
COc1ccc(CCN2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101302682	569790649	/nfs/dbraw/zinc/79/06/49/569790649.db2.gz	XQWNMAVUZPDZGB-SBONIWPVSA-N	0	0	460.577	2.414	40	30		JEEBRN
Cc1ccc(C)c(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101313081	569791885	/nfs/dbraw/zinc/79/18/85/569791885.db2.gz	XOJRZFPVONOSDV-MYSGOMSKSA-N	0	0	453.586	2.430	40	30		JEEBRN
Cc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F	ZINC000101314826	569792597	/nfs/dbraw/zinc/79/25/97/569792597.db2.gz	LFXITUODMWUFRD-MYKXQOSBSA-N	0	0	457.549	2.260	40	30		JEEBRN
Cc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	ZINC000101318311	569793189	/nfs/dbraw/zinc/79/31/89/569793189.db2.gz	VNVHRVMSASWYPK-BEDPTPRDSA-N	0	0	453.586	2.430	40	30		JEEBRN
O=C1N=c2ccccc2=C1NNC(=S)NC=C(c1ccccc1)[S@](=O)Cc1ccccc1	ZINC000038169786	569799747	/nfs/dbraw/zinc/79/97/47/569799747.db2.gz	QHOCOHLAXRXRDF-AYZHLXDASA-N	0	0	460.584	2.282	40	30		JEEBRN
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)o2)cc1	ZINC000138156381	569865762	/nfs/dbraw/zinc/86/57/62/569865762.db2.gz	GKMKBWOQAUPCJX-DOTOQJQBSA-N	0	0	465.535	2.249	40	30		JEEBRN
C=CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	ZINC000222859036	569892912	/nfs/dbraw/zinc/89/29/12/569892912.db2.gz	KCANDVNLKATIST-GOSISDBHSA-N	0	0	461.559	2.307	40	30		JEEBRN
C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1	ZINC000224278287	569938976	/nfs/dbraw/zinc/93/89/76/569938976.db2.gz	BDKDGEOJGIRRMJ-NSHDSACASA-N	0	0	456.571	2.381	40	30		JEEBRN
CN(C)c1ccc(C=[NH+][N-]c2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1[N+](=O)[O-]	ZINC000408718218	570026094	/nfs/dbraw/zinc/02/60/94/570026094.db2.gz	BXELUVULKFJTOD-PCLIKHOPSA-N	0	0	477.529	2.162	40	30		JEEBRN
COc1c(C=NNc2nc3nonc3nc2Nc2ccc(F)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000408721583	570026970	/nfs/dbraw/zinc/02/69/70/570026970.db2.gz	VFHHXVOXOLIHHM-ZBKNUEDVSA-N	0	0	469.349	2.010	40	30		JEEBRN
NC(=S)N/N=C/c1cc(Br)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000408756402	570035540	/nfs/dbraw/zinc/03/55/40/570035540.db2.gz	ZKGOPGFKURGUPN-CAOOACKPSA-N	0	0	459.303	2.292	40	30		JEEBRN
NC(=S)N/N=C/c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(Br)c1	ZINC000408762917	570037293	/nfs/dbraw/zinc/03/72/93/570037293.db2.gz	CMHQCWASXOWNKP-CAOOACKPSA-N	0	0	459.303	2.292	40	30		JEEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccccc1OC	ZINC000408948055	570083685	/nfs/dbraw/zinc/08/36/85/570083685.db2.gz	KCNIJCYFPFWHHY-UKQVIMOZSA-N	0	0	498.536	2.216	40	30		JEEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccccc1OC	ZINC000408948050	570083692	/nfs/dbraw/zinc/08/36/92/570083692.db2.gz	KCNIJCYFPFWHHY-LUHBCCLNSA-N	0	0	498.536	2.216	40	30		JEEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccccc1F	ZINC000408958251	570085105	/nfs/dbraw/zinc/08/51/05/570085105.db2.gz	VJBWRBPLKOPOKE-GKIICUKPSA-N	0	0	486.500	2.346	40	30		JEEBRN
O=C(CC[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1	ZINC000255972529	570106516	/nfs/dbraw/zinc/10/65/16/570106516.db2.gz	FSHGVTPZOIGKTM-LJQANCHMSA-N	0	0	468.462	2.412	40	30		JEEBRN
C[C@@H]1CN(C(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	ZINC000255961441	570106561	/nfs/dbraw/zinc/10/65/61/570106561.db2.gz	FYHOEYZYPDASGB-KQULMXBQSA-N	0	0	482.653	2.342	40	30		JEEBRN
CCOc1cc(/C=N/n2c(C)nc3ccccc3c2=O)ccc1OCC(=O)N1CCOCC1	ZINC000409219766	570173961	/nfs/dbraw/zinc/17/39/61/570173961.db2.gz	UQNOAYPKMXJKOI-MFKUBSTISA-N	0	0	450.495	2.223	40	30		JEEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(N)=O	ZINC000409283477	570191812	/nfs/dbraw/zinc/19/18/12/570191812.db2.gz	QPSJCVANOVNZPK-UHFFFAOYSA-N	0	0	474.271	2.376	40	30		JEEBRN
CC[C@H](C)C(=O)O[C@@]12[C@@H]([C@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]4[C@]3(O)[C@@H](C)[C@H]1OC(C)=O)C2(C)C	ZINC000252505354	291470121	/nfs/dbraw/zinc/47/01/21/291470121.db2.gz	LJNNQVFOVQWDMN-OXUGWXCOSA-N	0	0	490.593	2.098	40	30	biogenic,in-vitro	JEEBRN
CCc1cc(-c2cccc3ccccc32)c(C#N)c(=S)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000005955345	194409746	/nfs/dbraw/zinc/40/97/46/194409746.db2.gz	CTCYOPSKCJOLSB-BUPNWXMQSA-N	0	0	452.532	2.444	40	30		JEEBRN
C(=Nn1cnnc1[N-][NH+]=Cc1ccc(N2CCOCC2)cc1)c1ccc(N2CCOCC2)cc1	ZINC000033395587	518378091	/nfs/dbraw/zinc/37/80/91/518378091.db2.gz	WBRGKJLIIPBGPM-QGDAOSHXSA-N	0	0	460.542	2.280	40	30		JEEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	ZINC000032504076	518823256	/nfs/dbraw/zinc/82/32/56/518823256.db2.gz	FRNVVWRKMJVYBY-NUQINZOXSA-N	0	0	474.004	2.462	40	30		JEEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	ZINC000032504078	518824483	/nfs/dbraw/zinc/82/44/83/518824483.db2.gz	FRNVVWRKMJVYBY-SQMCUVOGSA-N	0	0	474.004	2.462	40	30		JEEBRN
CC(=O)/N=C1\N(C)/C(=C/c2ccc(NC(C)=O)cc2)C(=O)N1/C=C1\C(=O)Oc2ccccc2C1=O	ZINC000031852868	519355755	/nfs/dbraw/zinc/35/57/55/519355755.db2.gz	NLHYKSVARBVTRF-VJXKZDLFSA-N	0	0	472.457	2.348	40	30		JEEBRN
CCOC(=O)[C@@H]1C(c2ccc(F)cc2)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	ZINC000013408054	521093373	/nfs/dbraw/zinc/09/33/73/521093373.db2.gz	LJNCRMQIEZEHFK-FPISHFTHSA-N	0	0	491.356	2.373	40	30		JEEBRN
COCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(N2CCOCC2)cc1	ZINC000021334080	522828274	/nfs/dbraw/zinc/82/82/74/522828274.db2.gz	CSEAQAAFNGPQEE-WSXCSPIKSA-N	0	0	481.578	2.287	40	30		JEEBRN
COCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(OC)cc1OC	ZINC000021334086	522828801	/nfs/dbraw/zinc/82/88/01/522828801.db2.gz	PMJRDOLOFVKHQJ-PLGLAXGTSA-N	0	0	456.524	2.468	40	30		JEEBRN
COCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cc(OC)c(OC)c(OC)c1	ZINC000021334070	522829464	/nfs/dbraw/zinc/82/94/64/522829464.db2.gz	UMDPELHUDIYJAR-JIHGJWPOSA-N	0	0	486.550	2.476	40	30		JEEBRN
COc1ccccc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000032634472	524533745	/nfs/dbraw/zinc/53/37/45/524533745.db2.gz	KLAUTSAKWOXJID-XSAZEUPQSA-N	0	0	469.585	2.211	40	30		JEEBRN
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@@H]3O[C@@H]2[C@@H]2CSC(=S=O)S2)cc1	ZINC000004933636	525625769	/nfs/dbraw/zinc/62/57/69/525625769.db2.gz	DTXXISPQLZREMC-ZQNQSHIBSA-N	0	0	464.608	2.094	40	30		JEEBRN
Cc1ccc(S(=O)(=O)O[C@H]2[C@H]([C@@H]3CSC(=S=O)S3)O[C@H]3OC(C)(C)O[C@H]23)cc1	ZINC000004933634	525625899	/nfs/dbraw/zinc/62/58/99/525625899.db2.gz	DTXXISPQLZREMC-LXFSFDBISA-N	0	0	464.608	2.094	40	30		JEEBRN
COc1cccc(CN=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1OC	ZINC000009139584	525772020	/nfs/dbraw/zinc/77/20/20/525772020.db2.gz	PEIZJBUOGDRGOW-DEDYPNTBSA-N	0	0	450.473	2.079	40	30		JEEBRN
Cc1ccsc1/C=c1/s/c(=C(/C#N)C(=O)N2CCOCC2)n(-c2ccc(Cl)cc2)c1=O	ZINC000033761196	525816923	/nfs/dbraw/zinc/81/69/23/525816923.db2.gz	KQFSDVXLRZHFES-GOHMGGAMSA-N	0	0	471.991	2.284	40	30		JEEBRN
C[C@@]12C(=O)C[C@@H]3[C@](C)([C@H]1[C@H](O)C[C@@]1(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@]421)[C@H](O)CC(=O)OC3(C)C	ZINC000035456305	525909185	/nfs/dbraw/zinc/90/91/85/525909185.db2.gz	ITMCBHIQGZAEPX-ZIYFPNHFSA-N	0	0	488.533	2.090	40	30	biogenic,in-vitro	JEEBRN
N#CCn1nc2n(c1=O)c1cc(C(=O)NC3CCCCC3)ccc1c(=O)n2Cc1ccccc1	ZINC000045943672	526488594	/nfs/dbraw/zinc/48/85/94/526488594.db2.gz	BLHGJZOPPHSMSB-UHFFFAOYSA-N	0	0	456.506	2.445	40	30		JEEBRN
N#Cc1c(-c2ccc(Cl)cc2)c2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1=S)CCCC2	ZINC000006007069	526516338	/nfs/dbraw/zinc/51/63/38/526516338.db2.gz	CDGNAJQMMNFZRS-YNWKUBOOSA-N	0	0	462.955	2.261	40	30		JEEBRN
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1=S	ZINC000006004558	526517729	/nfs/dbraw/zinc/51/77/29/526517729.db2.gz	JOCROWQIHNGUKC-NQQQLTFYSA-N	0	0	450.516	2.396	40	30		JEEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000102559109	536897109	/nfs/dbraw/zinc/89/71/09/536897109.db2.gz	KFFLFDYNZODULP-JLBUNGTFSA-N	0	0	458.467	2.397	40	30		JEEBRN
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](N(C#N)Cc2ccccc2)[C@H]1OS(C)(=O)=O	ZINC000004887152	554482817	/nfs/dbraw/zinc/48/28/17/554482817.db2.gz	ZUQUBSYMNMUBGH-NVNANWAMSA-N	0	0	474.535	2.169	40	30		JEEBRN
NNC(=S)NNC(C(=O)Nc1ccc(Cl)c(Cl)c1)=C([C@H]1OC(=O)c2ccccc21)[N+](=O)[O-]	ZINC000005834697	554494720	/nfs/dbraw/zinc/49/47/20/554494720.db2.gz	HBURQZBWTNGUJE-ARUUCFRESA-N	0	0	497.320	2.183	40	30		JEEBRN
Cc1cn(-c2ccccc2)c(C)c1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	ZINC000013151865	555359178	/nfs/dbraw/zinc/35/91/78/555359178.db2.gz	WAOICBCOTNRDAO-XYGWBWBKSA-N	0	0	462.558	2.398	40	30		JEEBRN
CC/N=C1\S[C@H](C(=O)Nc2ccccc2)CC(=O)N1CCc1ccc(S(N)(=O)=O)cc1	ZINC000013424064	555398168	/nfs/dbraw/zinc/39/81/68/555398168.db2.gz	GSBJYDUBUVCXBW-NKWDDMGQSA-N	0	0	460.581	2.225	40	30		JEEBRN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	ZINC000014399813	555805192	/nfs/dbraw/zinc/80/51/92/555805192.db2.gz	MLVZBKZFOBOSCD-UHFFFAOYSA-N	0	0	459.524	2.168	40	30		JEEBRN
CCOCCn1c(N=NCc2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000012558750	556048528	/nfs/dbraw/zinc/04/85/28/556048528.db2.gz	BIKQIVCKTSVJLW-MFKUBSTISA-N	0	0	462.510	2.485	40	30		JEEBRN
COc1ccc(Br)cc1CN=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(C)C	ZINC000012559316	556049993	/nfs/dbraw/zinc/04/99/93/556049993.db2.gz	RQVMZRQOOWHFNV-ZVBGSRNCSA-N	0	0	463.336	2.307	40	30		JEEBRN
C=CCn1c2nnc(SCC(=O)NCC(C)(C)N3C[C@H](C)O[C@@H](C)C3)n2c2ccccc2c1=O	ZINC000025445020	556216036	/nfs/dbraw/zinc/21/60/36/556216036.db2.gz	CCPSQHCEKUZYCR-IRXDYDNUSA-N	0	0	484.626	2.326	40	30		JEEBRN
COc1cc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)cc(OC)c1	ZINC000013085534	556284410	/nfs/dbraw/zinc/28/44/10/556284410.db2.gz	DQKZSZVMVBAHAT-XMMPIXPASA-N	0	0	493.564	2.435	40	30		JEEBRN
C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)s1	ZINC000018118549	556290045	/nfs/dbraw/zinc/29/00/45/556290045.db2.gz	AXUFGXHQBXZKDY-UHFFFAOYSA-N	0	0	456.571	2.098	40	30		JEEBRN
COc1ccc(CCN2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032503646	556437822	/nfs/dbraw/zinc/43/78/22/556437822.db2.gz	KMEYWEDVAKYYDZ-TZMHZFMESA-N	0	0	497.639	2.250	40	30		JEEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	ZINC000032503792	556438026	/nfs/dbraw/zinc/43/80/26/556438026.db2.gz	HAIRXSXXLQPTGQ-YRUMVWCYSA-N	0	0	474.004	2.462	40	30		JEEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc3c(c2)OCO3)cc1OC	ZINC000032508234	556443185	/nfs/dbraw/zinc/44/31/85/556443185.db2.gz	OXKCAAQQJVLMHU-PYDWJGINSA-N	0	0	490.559	2.277	40	30		JEEBRN
COc1ccc(OC)c(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000032634387	556455277	/nfs/dbraw/zinc/45/52/77/556455277.db2.gz	WQQQDZTUCCFNRJ-IRNXGYASSA-N	0	0	499.611	2.220	40	30		JEEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	ZINC000032634174	556455289	/nfs/dbraw/zinc/45/52/89/556455289.db2.gz	LQALMGXUOHXORD-SQMCUVOGSA-N	0	0	457.549	2.342	40	30		JEEBRN
COc1ccccc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000032634473	556455674	/nfs/dbraw/zinc/45/56/74/556455674.db2.gz	KLAUTSAKWOXJID-DRHFFQLASA-N	0	0	469.585	2.211	40	30		JEEBRN
COc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000032635293	556456765	/nfs/dbraw/zinc/45/67/65/556456765.db2.gz	RKJSXUYKYWRADM-BEDPTPRDSA-N	0	0	469.585	2.211	40	30		JEEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	ZINC000032639538	556458555	/nfs/dbraw/zinc/45/85/55/556458555.db2.gz	STLZVSZYZVJPQV-GTBJWYNWSA-N	0	0	459.977	2.466	40	30		JEEBRN
COc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032639660	556458835	/nfs/dbraw/zinc/45/88/35/556458835.db2.gz	HWFUOCJNUFQTLL-XNONZUHUSA-N	0	0	469.585	2.211	40	30		JEEBRN
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	ZINC000032639602	556458846	/nfs/dbraw/zinc/45/88/46/556458846.db2.gz	HFHXNNVDMQRZDJ-NZQCTYEBSA-N	0	0	450.323	2.303	40	30		JEEBRN
C[C@]12C[C@@H](O)[C@H]3[C@@](C)(C(=O)C[C@H]4[C@@]3(C)[C@@H](O)CC(=O)OC4(C)C)[C@@]13O[C@H]3C(=O)O[C@H]2c1ccoc1	ZINC000253388281	560039573	/nfs/dbraw/zinc/03/95/73/560039573.db2.gz	ITMCBHIQGZAEPX-MJUBUCAASA-N	0	0	488.533	2.090	40	30	biogenic,in-vitro	JEEBRN
CC[C@@H](C)C(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@@]4(O)C(=O)C(C)=C[C@@H]4[C@]3(O)[C@H](C)[C@@H]1OC(C)=O)C2(C)C	ZINC000072320300	560078074	/nfs/dbraw/zinc/07/80/74/560078074.db2.gz	LJNNQVFOVQWDMN-ZGZFQUPLSA-N	0	0	490.593	2.098	40	30	biogenic,in-vitro	JEEBRN
CCNC(=S)N/N=C/c1cc(I)c(OCC(=O)OCC)c(OCC)c1	ZINC000033736985	569632885	/nfs/dbraw/zinc/63/28/85/569632885.db2.gz	GXNJJBGBRWSHFQ-DJKKODMXSA-N	0	0	479.340	2.450	40	30		JEEBRN
CC(=O)OC[C@@H](CO)c1c(O)c(O)c2c(c1O)C(=O)C(=O)C1C(C)(C)[C@@H](OC(C)=O)CC[C@]21C	ZINC000068601966	569691376	/nfs/dbraw/zinc/69/13/76/569691376.db2.gz	TZUQHNPSYKAAGX-RSPPDBIESA-N	0	0	478.494	2.460	40	30		JEEBRN
COc1ccc(OC)c(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101304440	569790818	/nfs/dbraw/zinc/79/08/18/569790818.db2.gz	KGSTVUHLXBZKQR-VAIHUBBGSA-N	0	0	462.549	2.384	40	30		JEEBRN
COc1ccc(OC)c(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101304437	569790829	/nfs/dbraw/zinc/79/08/29/569790829.db2.gz	KGSTVUHLXBZKQR-AEZKDZDTSA-N	0	0	462.549	2.384	40	30		JEEBRN
COc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	ZINC000101312652	569791774	/nfs/dbraw/zinc/79/17/74/569791774.db2.gz	CNKONQACFVPFHH-FGRRUMEVSA-N	0	0	462.549	2.384	40	30		JEEBRN
Cc1ccc(C)c(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101313085	569791919	/nfs/dbraw/zinc/79/19/19/569791919.db2.gz	XOJRZFPVONOSDV-BEDPTPRDSA-N	0	0	453.586	2.430	40	30		JEEBRN
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1)C1CC1	ZINC000101317777	569793067	/nfs/dbraw/zinc/79/30/67/569793067.db2.gz	XXAXPSHTZXDCRW-BLCHQYFCSA-N	0	0	462.334	2.303	40	30		JEEBRN
O=C(CO/N=C/c1ccc(Oc2ncccn2)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000040119639	569816631	/nfs/dbraw/zinc/81/66/31/569816631.db2.gz	HZXKRLUCBUHCMY-WGOQTCKBSA-N	0	0	497.533	2.279	40	30		JEEBRN
C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC	ZINC000214671890	569876875	/nfs/dbraw/zinc/87/68/75/569876875.db2.gz	IQDPMQJDGAKIAC-LFIBNONCSA-N	0	0	495.351	2.365	40	30		JEEBRN
C=CCNC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC	ZINC000224881159	569961716	/nfs/dbraw/zinc/96/17/16/569961716.db2.gz	MSEUCWJZKBZDOG-UHFFFAOYSA-N	0	0	487.578	2.203	40	30		JEEBRN
C=CCSc1nnc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)CC)s1	ZINC000225658942	570012948	/nfs/dbraw/zinc/01/29/48/570012948.db2.gz	GMWWYUJTSWXUAI-UHFFFAOYSA-N	0	0	456.571	2.382	40	30		JEEBRN
COc1ccc([N+](=O)[O-])cc1C=NNc1nc(NCc2ccccc2)nc(N2CCOCC2)n1	ZINC000408720525	570026547	/nfs/dbraw/zinc/02/65/47/570026547.db2.gz	SXGJWWRIBCCPME-BUVRLJJBSA-N	0	0	464.486	2.105	40	30		JEEBRN
Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)o1	ZINC000408724362	570027825	/nfs/dbraw/zinc/02/78/25/570027825.db2.gz	CWJOVUFVFBUIGL-BUVRLJJBSA-N	0	0	494.512	2.467	40	30		JEEBRN
Fc1ccc(-c2ccc(C=NN=c3nc(N4CCOCC4)[nH]c(N4CCOCC4)n3)o2)cc1	ZINC000408732070	570029452	/nfs/dbraw/zinc/02/94/52/570029452.db2.gz	RMKPWXZUWPFEJQ-IWIPYMOSSA-N	0	0	453.478	2.390	40	30		JEEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cccc(F)c1	ZINC000408941924	570082805	/nfs/dbraw/zinc/08/28/05/570082805.db2.gz	DEFAGURCYPOVAZ-GSKHPKCTSA-N	0	0	486.500	2.346	40	30		JEEBRN
C=CCN1C(=O)/C(=C\c2cc(Br)c(I)o2)C(=O)NC1=S	ZINC000408952150	570084272	/nfs/dbraw/zinc/08/42/72/570084272.db2.gz	KNESGLWVJPNHTI-DAXSKMNVSA-N	0	0	467.082	2.459	40	30		JEEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cccs1	ZINC000408956349	570085062	/nfs/dbraw/zinc/08/50/62/570085062.db2.gz	RGZVVFNLJRUZDI-BROWTRMISA-N	0	0	474.539	2.269	40	30		JEEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(F)cc1	ZINC000408958934	570085266	/nfs/dbraw/zinc/08/52/66/570085266.db2.gz	XLHCWLOBSAYFNB-JXTZEJCMSA-N	0	0	486.500	2.346	40	30		JEEBRN
CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1C(=O)[C@H](O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	ZINC000257741529	291468835	/nfs/dbraw/zinc/46/88/35/291468835.db2.gz	YZMKFMIZNSOPSN-MLCDSOGTSA-N	0	0	486.517	2.108	40	30	biogenic,in-vitro	JEEBRN
C=CCN1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000032504460	518822595	/nfs/dbraw/zinc/82/25/95/518822595.db2.gz	RQAHFYKLFHNCLG-IRTUFMPPSA-N	0	0	479.624	2.405	40	30		JEEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	ZINC000032504772	518825033	/nfs/dbraw/zinc/82/50/33/518825033.db2.gz	IAFQEYXDIVJJDI-XNONZUHUSA-N	0	0	453.586	2.198	40	30		JEEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	ZINC000032507352	518825925	/nfs/dbraw/zinc/82/59/25/518825925.db2.gz	LZBRSRBGQBKBTB-IFLRXUOCSA-N	0	0	471.576	2.338	40	30		JEEBRN
C=CCn1c2nn(CC(=O)Nc3cccc(F)c3)c(=O)n2c2cc(C(=O)NCC(C)C)ccc2c1=O	ZINC000038486849	519272028	/nfs/dbraw/zinc/27/20/28/519272028.db2.gz	TWWCWBBZWXUWHF-UHFFFAOYSA-N	0	0	492.511	2.161	40	30		JEEBRN
CC(=O)/N=C1\N(C)/C(=C/c2ccc3c(c2)OCO3)C(=O)N1/C=C1\C(=O)Oc2ccccc2C1=O	ZINC000008665050	519356359	/nfs/dbraw/zinc/35/63/59/519356359.db2.gz	HMFFAKDEDRZZJF-WLGCMIALSA-N	0	0	459.414	2.119	40	30		JEEBRN
CC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000021981449	519758272	/nfs/dbraw/zinc/75/82/72/519758272.db2.gz	KPAAFLZUAVPWNQ-OSNGSNEUSA-N	0	0	452.494	2.415	40	30		JEEBRN
CCOC(=O)[C@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@H](C(N)=O)[C@H]1c1cccc(Br)c1	ZINC000012413617	521350228	/nfs/dbraw/zinc/35/02/28/521350228.db2.gz	LDYNTISEXPQSKO-TWFHAPMSSA-N	0	0	458.312	2.187	40	30		JEEBRN
COc1cc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)cc(OC)c1	ZINC000019117471	522503097	/nfs/dbraw/zinc/50/30/97/522503097.db2.gz	XUPNGJIRZPOYHU-DEOSSOPVSA-N	0	0	479.581	2.420	40	30		JEEBRN
COc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000032507722	524382294	/nfs/dbraw/zinc/38/22/94/524382294.db2.gz	BNBVSSUDUMQXDX-HLOYVEQYSA-N	0	0	490.003	2.475	40	30		JEEBRN
COc1ccccc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000032634470	524533671	/nfs/dbraw/zinc/53/36/71/524533671.db2.gz	KLAUTSAKWOXJID-YIAMGWMBSA-N	0	0	469.585	2.211	40	30		JEEBRN
N#CCCCCC12c3c(O)n(-c4ccccc4)c(O)c3ON1Oc1c(O)n(-c3ccccc3)c(O)c12	ZINC000018066915	526443719	/nfs/dbraw/zinc/44/37/19/526443719.db2.gz	UPTACKWVJNZJIM-XGQDGPERSA-N	0	0	486.484	2.118	40	30		JEEBRN
O=[N+]([O-])c1ccc(S(=O)(=O)OCCCCOS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000001598414	553980169	/nfs/dbraw/zinc/98/01/69/553980169.db2.gz	IHDDYQPZDSDOCZ-UHFFFAOYSA-N	0	0	460.442	2.394	40	30		JEEBRN
O=[N+]([O-])c1cccc(S(=O)(=O)OCCCCOS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1	ZINC000001696521	553983326	/nfs/dbraw/zinc/98/33/26/553983326.db2.gz	UKQSJULXYUUUFU-UHFFFAOYSA-N	0	0	460.442	2.394	40	30		JEEBRN
CC(=O)C(=NNc1ccc(S(=O)(=O)c2ccc(NN=C(C(C)=O)C(C)=O)cc2)cc1)C(C)=O	ZINC000001720632	553984631	/nfs/dbraw/zinc/98/46/31/553984631.db2.gz	GRKLNTZBWPCMIT-UHFFFAOYSA-N	0	0	470.507	2.411	40	30		JEEBRN
COC(=O)[C@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)CN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000004824838	554482548	/nfs/dbraw/zinc/48/25/48/554482548.db2.gz	GGDHRBZBKSCHGZ-KBXCAEBGSA-N	0	0	465.440	2.337	40	30		JEEBRN
COC(=O)[C@H]1[C@H](C(=O)OC)[C@]2(OC(c3ccccc3)=CC2=O)[C@]12OC(c1ccccc1)=CC2=O	ZINC000013779313	555618268	/nfs/dbraw/zinc/61/82/68/555618268.db2.gz	OBLAAFXTCWDHCU-QMWXCIFZSA-N	0	0	460.438	2.337	40	30		JEEBRN
C=CCN(c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1)S(C)(=O)=O	ZINC000010288343	555674076	/nfs/dbraw/zinc/67/40/76/555674076.db2.gz	SIQPZCXXNARPAA-UHFFFAOYSA-N	0	0	477.608	2.094	40	30		JEEBRN
COCc1cc(C)[nH+]c(NNC=C2C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)c1C#N	ZINC000016312264	556134869	/nfs/dbraw/zinc/13/48/69/556134869.db2.gz	MLWGBMAJWRLSIC-KNQBZKNYSA-N	0	0	450.524	2.487	40	30		JEEBRN
C=C1C[C@H]2[C@@](C)(C(=O)C(=O)C3C(C)(C)C(=O)C[C@H](O)[C@@]32C)[C@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@@]12C	ZINC000031160279	556393009	/nfs/dbraw/zinc/39/30/09/556393009.db2.gz	YGLJLBFWQLNDEJ-AUXUQFBSSA-N	0	0	488.533	2.010	40	30	biogenic,in-vitro	JEEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	ZINC000032507349	556440937	/nfs/dbraw/zinc/44/09/37/556440937.db2.gz	LZBRSRBGQBKBTB-QWCNIOESSA-N	0	0	471.576	2.338	40	30		JEEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	ZINC000032508232	556443162	/nfs/dbraw/zinc/44/31/62/556443162.db2.gz	OIAYOIHUMVLXAM-UEZDXALASA-N	0	0	460.533	2.268	40	30		JEEBRN
CC1(C)OC[C@]23C=CC(=O)[C@]12C(=O)[C@H](O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	ZINC000252505049	560040986	/nfs/dbraw/zinc/04/09/86/560040986.db2.gz	IUXAGRKMQRVAMG-JDUUHEPLSA-N	0	0	468.502	2.302	40	30	biogenic,in-vitro	JEEBRN
COc1ccccc1OC[C@H](O)C[N+]1([O-])CC[N+]([O-])(CC(=O)Nc2c(C)cccc2C)CC1	ZINC000065748597	569676625	/nfs/dbraw/zinc/67/66/25/569676625.db2.gz	BIUBGFGNJNWYSV-RHKGEPBNSA-N	0	0	459.543	2.333	40	30	in-vitro	JEEBRN
C=CCN(CN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O)CN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O	ZINC000101113572	569783299	/nfs/dbraw/zinc/78/32/99/569783299.db2.gz	IHOWRWZSZUUKCI-QAETUUGQSA-N	0	0	452.338	2.425	40	30		JEEBRN
C=CCn1c2nn(CC(=O)Nc3cccc(F)c3)c(=O)n2c2cc(C(=O)N[C@H](C)CC)ccc2c1=O	ZINC000038486845	569801587	/nfs/dbraw/zinc/80/15/87/569801587.db2.gz	ZBGAWQYIZAIQSZ-OAHLLOKOSA-N	0	0	492.511	2.303	40	30		JEEBRN
CNNC(C(=O)Nc1ccc(C)c(C)c1)=C(C(=O)OC)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000104290228	569844710	/nfs/dbraw/zinc/84/47/10/569844710.db2.gz	GRAXNVGMRWCEGC-FMOUDUAQSA-N	0	0	466.454	2.331	40	30		JEEBRN
NNC(=S)NNC(C(=O)Nc1ccc(Cl)c(Cl)c1)=C([C@H]1OC(=O)c2ccccc21)[N+](=O)[O-]	ZINC000104297128	569844945	/nfs/dbraw/zinc/84/49/45/569844945.db2.gz	HBURQZBWTNGUJE-GDMIRABGSA-N	0	0	497.320	2.183	40	30		JEEBRN
CCOP(=O)(Cc1ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc1)OCC	ZINC000104339335	569845172	/nfs/dbraw/zinc/84/51/72/569845172.db2.gz	VLYJACBVBZECPL-UHFFFAOYSA-N	0	0	487.533	2.212	40	30		JEEBRN
COc1ccc(-c2ccc(CN=Nc3nc(OC)nc(N4CCOCC4)n3)o2)c([N+](=O)[O-])c1	ZINC000408718320	570026016	/nfs/dbraw/zinc/02/60/16/570026016.db2.gz	JXFIDIGIHOMIQD-CIAFOILYSA-N	0	0	455.431	2.340	40	30		JEEBRN
COc1ccc([N+](=O)[O-])cc1-c1ccc(CN=Nc2nc(OC)nc(N3CCOCC3)n2)o1	ZINC000408718509	570026086	/nfs/dbraw/zinc/02/60/86/570026086.db2.gz	SQLAGVYWFZXUPI-CIAFOILYSA-N	0	0	455.431	2.340	40	30		JEEBRN
CCN1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000245229188	570055968	/nfs/dbraw/zinc/05/59/68/570055968.db2.gz	PYMYFRCCGAWFTH-UFYUQSNPSA-N	0	0	467.613	2.239	40	30		JEEBRN
CCN1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000245229187	570055972	/nfs/dbraw/zinc/05/59/72/570055972.db2.gz	PYMYFRCCGAWFTH-OTDNTAQQSA-N	0	0	467.613	2.239	40	30		JEEBRN
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)OC)c(OCC)c2)C(=O)NC1=S	ZINC000408901200	570068565	/nfs/dbraw/zinc/06/85/65/570068565.db2.gz	BZLWMNHTBCVXNL-KPKJPENVSA-N	0	0	483.340	2.212	40	30		JEEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cccc(F)c1	ZINC000408941914	570082789	/nfs/dbraw/zinc/08/27/89/570082789.db2.gz	DEFAGURCYPOVAZ-GKIICUKPSA-N	0	0	486.500	2.346	40	30		JEEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccccc1	ZINC000408955293	570084859	/nfs/dbraw/zinc/08/48/59/570084859.db2.gz	QHRMVUBRMGDVCY-OYHJGKDFSA-N	0	0	468.510	2.207	40	30		JEEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cccs1	ZINC000408956352	570084986	/nfs/dbraw/zinc/08/49/86/570084986.db2.gz	RGZVVFNLJRUZDI-XILVHTRDSA-N	0	0	474.539	2.269	40	30		JEEBRN
COC(=O)COc1cc(Br)c([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	ZINC000409124467	570137238	/nfs/dbraw/zinc/13/72/38/570137238.db2.gz	HVTGJXLMUCESII-QGZVFWFLSA-N	0	0	496.310	2.474	40	30		JEEBRN
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)o1	ZINC000409140677	570144459	/nfs/dbraw/zinc/14/44/59/570144459.db2.gz	HSNIVSKRYCGTNF-FBKCMUNRSA-N	0	0	455.583	2.335	40	30		JEEBRN
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)o1	ZINC000409140678	570144496	/nfs/dbraw/zinc/14/44/96/570144496.db2.gz	HSNIVSKRYCGTNF-KWZJRMENSA-N	0	0	455.583	2.335	40	30		JEEBRN
Cc1ccc(-c2ccc(C=NN=c3nc(N4CCOCC4)[nH]c(N4CCOCC4)n3)o2)c([N+](=O)[O-])c1	ZINC000409202731	570166100	/nfs/dbraw/zinc/16/61/00/570166100.db2.gz	RSMAHMYQPPUOAK-BUVRLJJBSA-N	0	0	494.512	2.467	40	30		JEEBRN
COCc1cc(C)nc(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)c1C#N	ZINC000408541866	570191726	/nfs/dbraw/zinc/19/17/26/570191726.db2.gz	FHUSGFWNTZHRIN-UHFFFAOYSA-N	0	0	456.484	2.238	40	30		JEEBRN
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(N)=O	ZINC000409291119	570194029	/nfs/dbraw/zinc/19/40/29/570194029.db2.gz	BYKPNJGNNIGODG-UHFFFAOYSA-N	0	0	460.244	2.122	40	30		JEEBRN
CC1(C)O[C@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	ZINC000005223037	194404164	/nfs/dbraw/zinc/40/41/64/194404164.db2.gz	FEBLZLNTKCEFIT-UPPVAQMISA-N	0	0	452.494	2.367	40	30	biogenic,in-vitro	JEEBRN
C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON=C1CCCC1	ZINC000005957550	194409952	/nfs/dbraw/zinc/40/99/52/194409952.db2.gz	GIHGPMYOIHAAGA-APWZRJJASA-N	0	0	474.558	2.217	40	30		JEEBRN
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](N(C#N)Cc2ccccc2)[C@H]1OS(C)(=O)=O	ZINC000004887153	194401431	/nfs/dbraw/zinc/40/14/31/194401431.db2.gz	ZUQUBSYMNMUBGH-HXJAPYIESA-N	0	0	474.535	2.169	40	30		JEEBRN
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(OCCC#N)Oc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	ZINC000012654381	195077594	/nfs/dbraw/zinc/07/75/94/195077594.db2.gz	CSTDPXBQOOLNCL-XETSPNORSA-N	0	0	485.817	2.281	40	30		JEEBRN
COC(=O)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCCC3)n(-c3ccc(C)cc3)c2=O)cc1	ZINC000102963539	130431801	/nfs/dbraw/zinc/43/18/01/130431801.db2.gz	MYENDEKMPZAXFQ-WQVDJDJCSA-N	0	0	473.554	2.120	40	30		JEEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	ZINC000032639537	518824419	/nfs/dbraw/zinc/82/44/19/518824419.db2.gz	STLZVSZYZVJPQV-NWCBFNCISA-N	0	0	459.977	2.466	40	30		JEEBRN
CC1(C)O[C@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	ZINC000022059335	520612851	/nfs/dbraw/zinc/61/28/51/520612851.db2.gz	FEBLZLNTKCEFIT-SCNHQGDISA-N	0	0	452.494	2.367	40	30	biogenic,in-vitro	JEEBRN
CCOc1ccc(C(=O)C2C(C(=O)OC)=Nc3nnnn3[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000010232108	520874241	/nfs/dbraw/zinc/87/42/41/520874241.db2.gz	QAJUOPOXDACAMG-SFHVURJKSA-N	0	0	450.411	2.305	40	30		JEEBRN
C[NH+]1CCN(c2nc(=NN=Cc3cccc([N+](=O)[O-])c3[O-])nc(Nc3ccc([N+](=O)[O-])cc3)[nH]2)CC1	ZINC000014921268	523927691	/nfs/dbraw/zinc/92/76/91/523927691.db2.gz	RFLVMAMRMWKZOI-LPYMAVHISA-N	0	0	494.472	2.335	40	30		JEEBRN
COc1ccc(OC)c(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c1	ZINC000026440936	524842273	/nfs/dbraw/zinc/84/22/73/524842273.db2.gz	FBATUWHIUNETKB-QHCPKHFHSA-N	0	0	479.581	2.420	40	30		JEEBRN
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=S)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000006004574	525713977	/nfs/dbraw/zinc/71/39/77/525713977.db2.gz	YYPNGFTVCGQJQI-ZSYZGHEHSA-N	0	0	454.504	2.297	40	30		JEEBRN
C[C@@]12C(=O)C[C@H]3[C@](C)([C@H]1[C@H](O)C[C@@]1(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@]421)[C@H](O)CC(=O)OC3(C)C	ZINC000035456311	525910532	/nfs/dbraw/zinc/91/05/32/525910532.db2.gz	ITMCBHIQGZAEPX-JNCWDRLRSA-N	0	0	488.533	2.090	40	30	biogenic,in-vitro	JEEBRN
CCCCn1c(N=NCc2cc(Br)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C	ZINC000096306591	535138103	/nfs/dbraw/zinc/13/81/03/535138103.db2.gz	RRLANQNMFWWKSW-SRZZPIQSSA-N	0	0	463.336	2.451	40	30		JEEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000102558049	536896953	/nfs/dbraw/zinc/89/69/53/536896953.db2.gz	JINILXIAMWRGMF-JLBUNGTFSA-N	0	0	458.467	2.397	40	30		JEEBRN
COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000004824839	554482516	/nfs/dbraw/zinc/48/25/16/554482516.db2.gz	GGDHRBZBKSCHGZ-KDOFPFPSSA-N	0	0	465.440	2.337	40	30		JEEBRN
CCc1cc(-c2cccc3ccccc32)c(C#N)c(=S)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000005955348	554498868	/nfs/dbraw/zinc/49/88/68/554498868.db2.gz	CTCYOPSKCJOLSB-NQQQLTFYSA-N	0	0	452.532	2.444	40	30		JEEBRN
COc1ccc(CNC(=O)CSc2nnc(NN=Cc3c(C)nn(C)c3C)[nH]2)cc1OC	ZINC000020294185	555762680	/nfs/dbraw/zinc/76/26/80/555762680.db2.gz	XSUHZTIIMKUXGN-LSHDLFTRSA-N	0	0	458.548	2.027	40	30		JEEBRN
N#C[C@@H](C(=O)NCCNC(=O)[C@H](C#N)C(=S)Nc1ccccc1)C(=S)Nc1ccccc1	ZINC000012273690	555947513	/nfs/dbraw/zinc/94/75/13/555947513.db2.gz	NYEUCDVTOMVMAH-ROUUACIJSA-N	0	0	464.576	2.377	40	30		JEEBRN
CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C\c3cccc(C)c3)c(=O)n2-c2ccc(F)cc2)CC1	ZINC000012976070	556168751	/nfs/dbraw/zinc/16/87/51/556168751.db2.gz	CWTSCZOZEHENIZ-RGSHQYCDSA-N	0	0	476.577	2.014	40	30		JEEBRN
C=CCn1c2nnc(SCC(=O)NCC(C)(C)N3C[C@@H](C)O[C@@H](C)C3)n2c2ccccc2c1=O	ZINC000025445013	556216049	/nfs/dbraw/zinc/21/60/49/556216049.db2.gz	CCPSQHCEKUZYCR-CALCHBBNSA-N	0	0	484.626	2.326	40	30		JEEBRN
CCOC(=O)C(=O)C(=C(NN(C)C)C(=O)Nc1ccc(C)cc1C)c1nc2ccccc2[nH]c1=O	ZINC000017216059	556242226	/nfs/dbraw/zinc/24/22/26/556242226.db2.gz	IKKCDXPZMQQPIR-KOZAYMPMSA-N	0	0	477.521	2.312	40	30		JEEBRN
COc1ccc(CCN2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032503640	556437694	/nfs/dbraw/zinc/43/76/94/556437694.db2.gz	KMEYWEDVAKYYDZ-IGQVJXEMSA-N	0	0	497.639	2.250	40	30		JEEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	ZINC000032507533	556441598	/nfs/dbraw/zinc/44/15/98/556441598.db2.gz	UQJFVOMFEXUUIC-DULHLBTOSA-N	0	0	485.603	2.380	40	30		JEEBRN
COc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000032507721	556442222	/nfs/dbraw/zinc/44/22/22/556442222.db2.gz	BNBVSSUDUMQXDX-YXDNYIMLSA-N	0	0	490.003	2.475	40	30		JEEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc3c(c2)OCO3)cc1OC	ZINC000032508236	556443172	/nfs/dbraw/zinc/44/31/72/556443172.db2.gz	OXKCAAQQJVLMHU-OTYLHDSMSA-N	0	0	490.559	2.277	40	30		JEEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	ZINC000032634147	556455243	/nfs/dbraw/zinc/45/52/43/556455243.db2.gz	CKNWDPGOQMMNTC-NWCBFNCISA-N	0	0	459.977	2.466	40	30		JEEBRN
COc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000032635291	556456782	/nfs/dbraw/zinc/45/67/82/556456782.db2.gz	RKJSXUYKYWRADM-MYSGOMSKSA-N	0	0	469.585	2.211	40	30		JEEBRN
COc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032639658	556458823	/nfs/dbraw/zinc/45/88/23/556458823.db2.gz	HWFUOCJNUFQTLL-PKNAGCDMSA-N	0	0	469.585	2.211	40	30		JEEBRN
CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C\c3cccc(Cl)c3)c(=O)n2-c2ccc(F)cc2)CC1	ZINC000032666009	556466717	/nfs/dbraw/zinc/46/67/17/556466717.db2.gz	BPTCPRQORCHWCR-DZLBOJMASA-N	0	0	496.995	2.359	40	30		JEEBRN
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2C(=O)Nc3ccccc32)C[C@@H](C)O1	ZINC000059489833	569605794	/nfs/dbraw/zinc/60/57/94/569605794.db2.gz	JTPIQRBDDNJUPX-CHWSQXEVSA-N	0	0	459.484	2.161	40	30		JEEBRN
COc1ccccc1OC[C@@H](O)C[N+]1([O-])CC[N+]([O-])(CC(=O)Nc2c(C)cccc2C)CC1	ZINC000065748596	569676643	/nfs/dbraw/zinc/67/66/43/569676643.db2.gz	BIUBGFGNJNWYSV-FUNONRDXSA-N	0	0	459.543	2.333	40	30	in-vitro	JEEBRN
CCCCCCCCO[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	ZINC000072400214	569703662	/nfs/dbraw/zinc/70/36/62/569703662.db2.gz	MKWRBOCGIQFSER-AHJNKEMKSA-N	0	0	459.536	2.020	40	30		JEEBRN
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	ZINC000036371088	569773476	/nfs/dbraw/zinc/77/34/76/569773476.db2.gz	ISSQQUKLQJHHOR-QFFLSEKRSA-N	0	0	452.494	2.415	40	30		JEEBRN
Cc1ccc(CN2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101302095	569790520	/nfs/dbraw/zinc/79/05/20/569790520.db2.gz	RLLIDNPWFPWGOG-MYSGOMSKSA-N	0	0	453.586	2.117	40	30		JEEBRN
CCOc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101309286	569791228	/nfs/dbraw/zinc/79/12/28/569791228.db2.gz	JDXMCFNPSSHJGU-XNONZUHUSA-N	0	0	469.585	2.211	40	30		JEEBRN
Cc1cc(C)cc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101309469	569791269	/nfs/dbraw/zinc/79/12/69/569791269.db2.gz	RVTNUOYGEUQJLB-PKNAGCDMSA-N	0	0	453.586	2.430	40	30		JEEBRN
CCN1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101315084	569792600	/nfs/dbraw/zinc/79/26/00/569792600.db2.gz	PYMYFRCCGAWFTH-CMIJDTEHSA-N	0	0	467.613	2.239	40	30		JEEBRN
Cc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C	ZINC000101318300	569793183	/nfs/dbraw/zinc/79/31/83/569793183.db2.gz	VNVHRVMSASWYPK-PKNAGCDMSA-N	0	0	453.586	2.430	40	30		JEEBRN
C=CCn1c2nn(CC(=O)Nc3ccccc3F)c(=O)n2c2cc(C(=O)N[C@H](C)CC)ccc2c1=O	ZINC000038486843	569801607	/nfs/dbraw/zinc/80/16/07/569801607.db2.gz	SRZBLSQSPFYRIW-OAHLLOKOSA-N	0	0	492.511	2.303	40	30		JEEBRN
Cc1cc(C)c(C)c(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@]3(O)c3ccccc32)c1C	ZINC000102612490	569814581	/nfs/dbraw/zinc/81/45/81/569814581.db2.gz	NCQREQTZXWVHTB-VHBBHFJJSA-N	0	0	456.564	2.465	40	30		JEEBRN
COc1ccc(/C=C2/C(=O)N(/C=C3\C(=O)Oc4ccccc4C3=O)/C(=N\C(C)=O)N2C)cc1OC	ZINC000104302008	569845002	/nfs/dbraw/zinc/84/50/02/569845002.db2.gz	BCBYRGIBXNMMSF-GELRAKKNSA-N	0	0	475.457	2.407	40	30		JEEBRN
C#CCOc1c(I)cc(I)cc1/C=N\n1cnnc1	ZINC000408731288	570029145	/nfs/dbraw/zinc/02/91/45/570029145.db2.gz	JLVACFHVQQKYEG-FMQZQXMHSA-N	0	0	478.031	2.382	40	30		JEEBRN
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1	ZINC000409073493	570119229	/nfs/dbraw/zinc/11/92/29/570119229.db2.gz	ZKSUOJSTVJRAJB-UHFFFAOYSA-N	0	0	472.544	2.414	40	30		JEEBRN
C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)OCC)c(I)c2)C1=O	ZINC000409132991	570141052	/nfs/dbraw/zinc/14/10/52/570141052.db2.gz	PVULHUIXIYIBKN-UKTHLTGXSA-N	0	0	456.236	2.312	40	30		JEEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(N)=O	ZINC000409280697	570191040	/nfs/dbraw/zinc/19/10/40/570191040.db2.gz	KTMVRQAOHLXGCB-UHFFFAOYSA-N	0	0	459.300	2.476	40	30		JEEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(OC)c1	ZINC000409281499	570191319	/nfs/dbraw/zinc/19/13/19/570191319.db2.gz	MOQIZNPMLWOCTQ-UHFFFAOYSA-N	0	0	459.300	2.476	40	30		JEEBRN
C=CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OCC	ZINC000408547981	570194131	/nfs/dbraw/zinc/19/41/31/570194131.db2.gz	BHVSKUNFCKYVBL-MDWZMJQESA-N	0	0	486.262	2.320	40	30		JEEBRN
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(N)=O	ZINC000409293861	570194691	/nfs/dbraw/zinc/19/46/91/570194691.db2.gz	MDGLMFOLUWGPLL-UHFFFAOYSA-N	0	0	458.316	2.280	40	30		JEEBRN
COC(=O)[C@@H]1Cc2ncn(Cc3ccc(OC)cc3)c2CN1S(=O)(=O)c1ccc(C#N)cc1	ZINC000015676417	291471569	/nfs/dbraw/zinc/47/15/69/291471569.db2.gz	FKJWMAHSKZISDH-NRFANRHFSA-N	0	0	466.519	2.100	40	30	biogenic,in-vitro	JEEBRN
C=C1C(=O)[C@]23[C@H](OC(C)=O)[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]12CCC[C@@](C)(CO[C@H]1O)[C@H]2C[C@H]3OC(C)=O	ZINC000004268215	518658784	/nfs/dbraw/zinc/65/87/84/518658784.db2.gz	MFPFSPOVOCFXOL-DFKNLUPJSA-N	0	0	490.549	2.088	40	30		JEEBRN
C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)COC)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]12C	ZINC000003841100	518741766	/nfs/dbraw/zinc/74/17/66/518741766.db2.gz	CWTWWHMAILKWDV-CUBWWMDSSA-N	0	0	465.616	2.178	40	30	biogenic,in-vitro	JEEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	ZINC000032639536	518823230	/nfs/dbraw/zinc/82/32/30/518823230.db2.gz	STLZVSZYZVJPQV-QURIBOAPSA-N	0	0	459.977	2.466	40	30		JEEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	ZINC000032634148	518824609	/nfs/dbraw/zinc/82/46/09/518824609.db2.gz	CKNWDPGOQMMNTC-GTBJWYNWSA-N	0	0	459.977	2.466	40	30		JEEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	ZINC000032507536	518825182	/nfs/dbraw/zinc/82/51/82/518825182.db2.gz	UQJFVOMFEXUUIC-MRFKTNQMSA-N	0	0	485.603	2.380	40	30		JEEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	ZINC000032634810	518825809	/nfs/dbraw/zinc/82/58/09/518825809.db2.gz	HJEIWVXRHYNIPU-YBZSAHNDSA-N	0	0	475.539	2.481	40	30		JEEBRN
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	ZINC000032639605	521069346	/nfs/dbraw/zinc/06/93/46/521069346.db2.gz	HFHXNNVDMQRZDJ-UWLOGMJLSA-N	0	0	450.323	2.303	40	30		JEEBRN
C[C@@]12C[C@@H](O)[C@H]3[C@](C)(C(=O)C[C@@H]4[C@@]3(C)[C@H](O)CC(=O)OC4(C)C)[C@@]13O[C@H]3C(=O)O[C@@H]2c1ccoc1	ZINC000035456314	525915548	/nfs/dbraw/zinc/91/55/48/525915548.db2.gz	ITMCBHIQGZAEPX-ROSOLHFMSA-N	0	0	488.533	2.090	40	30	biogenic,in-vitro	JEEBRN
C#C[C@@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@H]1OC(C)(C)O[C@@H]1[C@@H]1COC(C)(C)O1	ZINC000004946662	554483762	/nfs/dbraw/zinc/48/37/62/554483762.db2.gz	RTSOYJNCANRTQG-LTIDMASMSA-N	0	0	450.400	2.333	40	30		JEEBRN
COC(OC)[C@@H]1OC(C)(C)O[C@@H]1[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H]1COC(C)(C)O1	ZINC000005063462	554486302	/nfs/dbraw/zinc/48/63/02/554486302.db2.gz	IMSKFQCOQDKJKO-BSDSXHPESA-N	0	0	460.545	2.359	40	30		JEEBRN
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OC(C)=O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1	ZINC000005202043	554487158	/nfs/dbraw/zinc/48/71/58/554487158.db2.gz	GXJISIOPLWMKPJ-KOORYGTMSA-N	0	0	478.519	2.486	40	30		JEEBRN
COc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3cccc(C#N)c3)n2)cc1	ZINC000008297360	554565123	/nfs/dbraw/zinc/56/51/23/554565123.db2.gz	KUWWLLKHXXGTOQ-MYDTUXCISA-N	0	0	457.490	2.401	40	30	biogenic,in-vitro	JEEBRN
CCOC(=O)[C@@H]1C(c2ccc(F)cc2)[C@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	ZINC000013408050	555396969	/nfs/dbraw/zinc/39/69/69/555396969.db2.gz	LJNCRMQIEZEHFK-KYQOMENCSA-N	0	0	491.356	2.373	40	30		JEEBRN
Cn1c2nc(NN=Cc3cccc([N+](=O)[O-])c3)n(CCCc3ccccc3)c2c(=O)n(C)c1=O	ZINC000012531206	556001262	/nfs/dbraw/zinc/00/12/62/556001262.db2.gz	PGRVDONVJCEEBU-BUVRLJJBSA-N	0	0	461.482	2.421	40	30		JEEBRN
COc1ccc(C(C)N=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c(OC)c1	ZINC000012587018	556083926	/nfs/dbraw/zinc/08/39/26/556083926.db2.gz	DYARJFYOAKLLQX-KGENOOAVSA-N	0	0	464.500	2.469	40	30		JEEBRN
CO[C@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	ZINC000025693288	556230204	/nfs/dbraw/zinc/23/02/04/556230204.db2.gz	GXJISIOPLWMKPJ-WQANTMLLSA-N	0	0	478.519	2.486	40	30		JEEBRN
CCN(CC)c1ccc(/C=N/N2C(=O)c3cccc4c(NC(CO)(CO)CO)ccc(c43)C2=O)cc1	ZINC000019143518	556331687	/nfs/dbraw/zinc/33/16/87/556331687.db2.gz	PQCUNHFMRAQSOA-CCVNUDIWSA-N	0	0	490.560	2.444	40	30		JEEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	ZINC000032504082	556438272	/nfs/dbraw/zinc/43/82/72/556438272.db2.gz	FRNVVWRKMJVYBY-YRUMVWCYSA-N	0	0	474.004	2.462	40	30		JEEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	ZINC000032504767	556438919	/nfs/dbraw/zinc/43/89/19/556438919.db2.gz	IAFQEYXDIVJJDI-BEDPTPRDSA-N	0	0	453.586	2.198	40	30		JEEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc3c(c2)OCO3)cc1	ZINC000032507728	556442202	/nfs/dbraw/zinc/44/22/02/556442202.db2.gz	GDLGZSTZRLPUIF-ZBMNEDONSA-N	0	0	474.560	2.264	40	30		JEEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	ZINC000032634173	556455230	/nfs/dbraw/zinc/45/52/30/556455230.db2.gz	LQALMGXUOHXORD-NUQINZOXSA-N	0	0	457.549	2.342	40	30		JEEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	ZINC000032634209	556455253	/nfs/dbraw/zinc/45/52/53/556455253.db2.gz	LQPYTFKBYWGHJZ-LFCDXNAJSA-N	0	0	459.977	2.466	40	30		JEEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	ZINC000032634811	556456163	/nfs/dbraw/zinc/45/61/63/556456163.db2.gz	HJEIWVXRHYNIPU-KJSDEICGSA-N	0	0	475.539	2.481	40	30		JEEBRN
C=C1C[C@@H]2[C@]3(C)C(C(=O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@@]12C)C(C)(C)C(=O)C[C@H]3O	ZINC000035270837	560086880	/nfs/dbraw/zinc/08/68/80/560086880.db2.gz	YGLJLBFWQLNDEJ-VRCAWBMWSA-N	0	0	488.533	2.010	40	30	biogenic,in-vitro	JEEBRN
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)cc(I)c1OC	ZINC000008721800	569598689	/nfs/dbraw/zinc/59/86/89/569598689.db2.gz	KQEKJWAOLVLRRF-DCTHBYKBSA-N	0	0	452.248	2.449	40	30		JEEBRN
COc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCC(=O)N1CCOCC1	ZINC000033743840	569633303	/nfs/dbraw/zinc/63/33/03/569633303.db2.gz	YOOODBTVWQLGDZ-XYGWBWBKSA-N	0	0	483.546	2.398	40	30		JEEBRN
COc1ccc(/C=N\[C@@H]2[C@@H](OC)O[C@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H]2OS(C)(=O)=O)cc1	ZINC000037246207	569781867	/nfs/dbraw/zinc/78/18/67/569781867.db2.gz	IQGXVJWECOFTEP-VLWBYSSRSA-N	0	0	477.535	2.313	40	30		JEEBRN
COc1ccc(OC)c(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101304435	569790876	/nfs/dbraw/zinc/79/08/76/569790876.db2.gz	KGSTVUHLXBZKQR-CAYDIFKVSA-N	0	0	462.549	2.384	40	30		JEEBRN
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1)C1CC1	ZINC000101317778	569793093	/nfs/dbraw/zinc/79/30/93/569793093.db2.gz	XXAXPSHTZXDCRW-YXEAAEFPSA-N	0	0	462.334	2.303	40	30		JEEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000102009721	569809042	/nfs/dbraw/zinc/80/90/42/569809042.db2.gz	LHCKTGMCVTXVKC-CCMJGWDWSA-N	0	0	457.479	2.218	40	30		JEEBRN
CC(C)N1c2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C1=O	ZINC000102981001	569830336	/nfs/dbraw/zinc/83/03/36/569830336.db2.gz	JWAQUFBLUODGDN-BSYVCWPDSA-N	0	0	473.511	2.187	40	30		JEEBRN
Cc1ccc(S(=O)(=O)OC[C@H]2CO[C@@H](COS(=O)(=O)c3ccc(C)cc3)CO2)cc1	ZINC000104376509	569845469	/nfs/dbraw/zinc/84/54/69/569845469.db2.gz	ZWQHYTBRRKEKBF-QZTJIDSGSA-N	0	0	456.538	2.198	40	30		JEEBRN
C=CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	ZINC000222936369	569894932	/nfs/dbraw/zinc/89/49/32/569894932.db2.gz	QIDDGWMUPWZNGP-LJQANCHMSA-N	0	0	473.595	2.176	40	30		JEEBRN
Cc1cc(-c2ccc(C=NN=c3nc(N4CCOCC4)[nH]c(N4CCOCC4)n3)o2)ccc1[N+](=O)[O-]	ZINC000408725495	570028013	/nfs/dbraw/zinc/02/80/13/570028013.db2.gz	KSLIPIMCEWLMDX-BUVRLJJBSA-N	0	0	494.512	2.467	40	30		JEEBRN
NC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccccc2I)cc1	ZINC000408757229	570035877	/nfs/dbraw/zinc/03/58/77/570035877.db2.gz	WKPDAAGKVMDLDG-DJKKODMXSA-N	0	0	454.293	2.476	40	30		JEEBRN
O=C1c2ccccc2C(=O)N1CCOS(=O)(=O)c1ccc(I)cc1	ZINC000226855435	570038950	/nfs/dbraw/zinc/03/89/50/570038950.db2.gz	PZVWKZPJPCPFGV-UHFFFAOYSA-N	0	0	457.245	2.293	40	30		JEEBRN
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	ZINC000245229507	570056058	/nfs/dbraw/zinc/05/60/58/570056058.db2.gz	AATCKXYDRPXXOH-VVDZRIMGSA-N	0	0	467.541	2.227	40	30		JEEBRN
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	ZINC000245229506	570056066	/nfs/dbraw/zinc/05/60/66/570056066.db2.gz	AATCKXYDRPXXOH-RZFRIWOHSA-N	0	0	467.541	2.227	40	30		JEEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cccc(OC)c1	ZINC000408951165	570084168	/nfs/dbraw/zinc/08/41/68/570084168.db2.gz	MTRFQCSWXCLJQH-SRAHDCGTSA-N	0	0	498.536	2.216	40	30		JEEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(F)cc1	ZINC000408958932	570085304	/nfs/dbraw/zinc/08/53/04/570085304.db2.gz	XLHCWLOBSAYFNB-GKIICUKPSA-N	0	0	486.500	2.346	40	30		JEEBRN
COC(=O)COc1cc(Br)c([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	ZINC000409124465	570137237	/nfs/dbraw/zinc/13/72/37/570137237.db2.gz	HVTGJXLMUCESII-KRWDZBQOSA-N	0	0	496.310	2.474	40	30		JEEBRN
C=CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)OCC)c(OC)c2)C1=O	ZINC000409144185	570146031	/nfs/dbraw/zinc/14/60/31/570146031.db2.gz	OFLAPIYCWOEBRF-MDWZMJQESA-N	0	0	486.262	2.320	40	30		JEEBRN
CCOC(=O)COc1cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OC	ZINC000409216625	570172822	/nfs/dbraw/zinc/17/28/22/570172822.db2.gz	KDTGARJRLCURBR-IWIPYMOSSA-N	0	0	469.546	2.469	40	30		JEEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(N)=O	ZINC000409278559	570190357	/nfs/dbraw/zinc/19/03/57/570190357.db2.gz	GBRCLFVPTATVEG-UHFFFAOYSA-N	0	0	474.271	2.376	40	30		JEEBRN
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	ZINC000012642904	195072095	/nfs/dbraw/zinc/07/20/95/195072095.db2.gz	AATCKXYDRPXXOH-XMLSHEPFSA-N	0	0	467.541	2.227	40	30		JEEBRN
C=CCNC(=O)/C(C#N)=c1/s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1	ZINC000096400385	130077528	/nfs/dbraw/zinc/07/75/28/130077528.db2.gz	FGJQWAAMBVBZBH-YEZIYUJDSA-N	0	0	453.470	2.306	40	30		JEEBRN
C/C(=N\OCC(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl)c1ccc2c(c1)OCO2	ZINC000009730321	518470708	/nfs/dbraw/zinc/47/07/08/518470708.db2.gz	IIZMWBIQMZEUEL-FSJBWODESA-N	0	0	482.898	2.395	40	30		JEEBRN
CC(=O)/N=C1\N(C)/C(=C\c2ccc3c(c2)OCO3)C(=O)N1/C=C1\C(=O)Oc2ccccc2C1=O	ZINC000005853915	519355223	/nfs/dbraw/zinc/35/52/23/519355223.db2.gz	HMFFAKDEDRZZJF-CGBUEEJDSA-N	0	0	459.414	2.119	40	30		JEEBRN
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc(I)c1OC	ZINC000008721799	521987256	/nfs/dbraw/zinc/98/72/56/521987256.db2.gz	KQEKJWAOLVLRRF-NDUYRMTBSA-N	0	0	452.248	2.449	40	30		JEEBRN
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=S)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000006004573	525714246	/nfs/dbraw/zinc/71/42/46/525714246.db2.gz	YYPNGFTVCGQJQI-POHUPDAJSA-N	0	0	454.504	2.297	40	30		JEEBRN
N#Cc1cccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc(-n3ccnc3)cc2)c1	ZINC000004147846	526720492	/nfs/dbraw/zinc/72/04/92/526720492.db2.gz	SUSMVMGQHSSYJK-FNAHDJPLSA-N	0	0	499.491	2.052	40	30	biogenic,in-vitro	JEEBRN
O=C(/N=C1\c2ccccc2CN1c1ncccn1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000012311889	527662270	/nfs/dbraw/zinc/66/22/70/527662270.db2.gz	YRDAWVMFWNZOLE-YYADALCUSA-N	0	0	463.519	2.105	40	30		JEEBRN
CC(C)OC(=O)[C@]1(C#N)[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21	ZINC000001106708	553908661	/nfs/dbraw/zinc/90/86/61/553908661.db2.gz	LKPPYVBORKCVFD-OPOADAIRSA-N	0	0	463.321	2.016	40	30		JEEBRN
C=C(C)[C@@]1(C(=O)OCC(Cl)(Cl)Cl)NC(=O)C(NC(=O)COc2ccccc2)=CO1	ZINC000001582134	553979582	/nfs/dbraw/zinc/97/95/82/553979582.db2.gz	FTYDNGJZIHOHJK-GOSISDBHSA-N	0	0	463.701	2.355	40	30		JEEBRN
Cc1cn([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)(OCCC#N)Oc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	ZINC000008740035	554641735	/nfs/dbraw/zinc/64/17/35/554641735.db2.gz	CSTDPXBQOOLNCL-XBFHTWARSA-N	0	0	485.817	2.281	40	30		JEEBRN
O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC[C@H]1CCCO1	ZINC000013150942	555357391	/nfs/dbraw/zinc/35/73/91/555357391.db2.gz	UNMYRUFOBQCFEG-MRXNPFEDSA-N	0	0	469.947	2.376	40	30		JEEBRN
CC(=O)/N=C1\N(C)/C(=C/c2ccc(OC(C)=O)cc2)C(=O)N1/C=C1\C(=O)Oc2ccccc2C1=O	ZINC000031852894	556409059	/nfs/dbraw/zinc/40/90/59/556409059.db2.gz	SIFWQOSFAYNWCR-ULMLLYTQSA-N	0	0	473.441	2.315	40	30		JEEBRN
CN(C)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032502819	556437435	/nfs/dbraw/zinc/43/74/35/556437435.db2.gz	OWZFIVQBUZUXBP-JLBSRVSVSA-N	0	0	482.628	2.269	40	30		JEEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	ZINC000032508230	556443179	/nfs/dbraw/zinc/44/31/79/556443179.db2.gz	OIAYOIHUMVLXAM-HLQZDWJOSA-N	0	0	460.533	2.268	40	30		JEEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	ZINC000032634210	556455251	/nfs/dbraw/zinc/45/52/51/556455251.db2.gz	LQPYTFKBYWGHJZ-QURIBOAPSA-N	0	0	459.977	2.466	40	30		JEEBRN
COc1ccc(Cl)cc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000032634528	556455652	/nfs/dbraw/zinc/45/56/52/556455652.db2.gz	KZMVKQHUGOAEQH-JUZUYHRRSA-N	0	0	490.003	2.475	40	30		JEEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	ZINC000032634804	556456228	/nfs/dbraw/zinc/45/62/28/556456228.db2.gz	BCFIUUDYQKIGFG-OBVRQNTFSA-N	0	0	461.512	2.091	40	30		JEEBRN
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	ZINC000032639325	556458306	/nfs/dbraw/zinc/45/83/06/556458306.db2.gz	IEFNWGYBWXGBSV-LWPKIGSASA-N	0	0	453.767	2.350	40	30		JEEBRN
N#Cc1ccc(C(=O)N[C@H]2CO[C@@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@@H]2O)cc1	ZINC000514289728	560031786	/nfs/dbraw/zinc/03/17/86/560031786.db2.gz	ZQQRBHFWFHLSBR-FDFHNCONSA-N	0	0	474.483	2.257	40	30	biogenic,in-vitro	JEEBRN
CC[C@H](C)C(=O)O[C@@]12[C@@H]([C@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@]3(O)[C@@H](C)[C@H]1OC(C)=O)C2(C)C	ZINC000252505352	560041009	/nfs/dbraw/zinc/04/10/09/560041009.db2.gz	LJNNQVFOVQWDMN-CBJHAJTQSA-N	0	0	490.593	2.098	40	30	biogenic,in-vitro	JEEBRN
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2c3ccccc3N(C)C2=O)C[C@H](C)O1	ZINC000059489856	569605876	/nfs/dbraw/zinc/60/58/76/569605876.db2.gz	RVKBJXOKBDTVHN-DGGOGADQSA-N	0	0	473.511	2.185	40	30		JEEBRN
Cc1ccsc1/C=c1/s/c(=C(\C#N)C(=O)N2CCOCC2)n(-c2ccc(Cl)cc2)c1=O	ZINC000033761198	569633946	/nfs/dbraw/zinc/63/39/46/569633946.db2.gz	KQFSDVXLRZHFES-VNNCAOQUSA-N	0	0	471.991	2.284	40	30		JEEBRN
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	ZINC000033940005	569639364	/nfs/dbraw/zinc/63/93/64/569639364.db2.gz	AATCKXYDRPXXOH-WGMIXOHXSA-N	0	0	467.541	2.227	40	30		JEEBRN
CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@@H](OC(C)=O)C3=O)[C@H](O)[C@@H](OC(C)=O)[C@H]2C1(C)C	ZINC000068601867	569691342	/nfs/dbraw/zinc/69/13/42/569691342.db2.gz	IZIGZTQOSIRGIE-XRMJGYTHSA-N	0	0	490.549	2.073	40	30		JEEBRN
COc1ccc(/C=N/[C@@H]2[C@@H](OC)O[C@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H]2OS(C)(=O)=O)cc1	ZINC000095851234	569729117	/nfs/dbraw/zinc/72/91/17/569729117.db2.gz	IQGXVJWECOFTEP-MVZYDEBKSA-N	0	0	477.535	2.313	40	30		JEEBRN
Cc1cc(C)cc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101309472	569791245	/nfs/dbraw/zinc/79/12/45/569791245.db2.gz	RVTNUOYGEUQJLB-XNONZUHUSA-N	0	0	453.586	2.430	40	30		JEEBRN
CCOC(=O)c1ccc(/N=C2\S/C(=C\C(=O)OC)C(=O)N2CCCN2CCOCC2)cc1	ZINC000101661733	569802645	/nfs/dbraw/zinc/80/26/45/569802645.db2.gz	DQTLHBLRTAKXRH-QXDJQFIDSA-N	0	0	461.540	2.205	40	30		JEEBRN
N=C(N)NS(=O)(=O)c1ccc(NC=C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)cc1	ZINC000104194047	569842741	/nfs/dbraw/zinc/84/27/41/569842741.db2.gz	HCJNOYDOQYGIGZ-YSMPRRRNSA-N	0	0	476.518	2.172	40	30		JEEBRN
CCC(=N/NC(=S)NCC[NH+]1CCCCC1)/C(CC)=N\NC(=S)NCC[NH+]1CCCCC1	ZINC000104201312	569842923	/nfs/dbraw/zinc/84/29/23/569842923.db2.gz	PKTSZWVEIDJBJO-DQIQZUARSA-N	0	0	482.768	2.418	40	30		JEEBRN
CNNC(C(=O)Nc1ccc(C)c(C)c1)=C(C(=O)OC)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000104290219	569844700	/nfs/dbraw/zinc/84/47/00/569844700.db2.gz	GRAXNVGMRWCEGC-FYJRIMGTSA-N	0	0	466.454	2.331	40	30		JEEBRN
N#CCCCCC12c3c(O)n(-c4ccccc4)c(O)c3ON1Oc1c(O)n(-c3ccccc3)c(O)c12	ZINC000104302539	569845024	/nfs/dbraw/zinc/84/50/24/569845024.db2.gz	UPTACKWVJNZJIM-XRXFAXGQSA-N	0	0	486.484	2.118	40	30		JEEBRN
COc1ccc(/N=N\c2c(C)c(C#N)c(=S)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2C)cc1	ZINC000104308860	569845107	/nfs/dbraw/zinc/84/51/07/569845107.db2.gz	SLEOZLDFZRWZEA-RZSRVZAHSA-N	0	0	460.512	2.103	40	30		JEEBRN
COc1ccc(/N=N\c2c(C)c(C#N)c(=S)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2C)cc1	ZINC000104308866	569845112	/nfs/dbraw/zinc/84/51/12/569845112.db2.gz	SLEOZLDFZRWZEA-KCIYKBKWSA-N	0	0	460.512	2.103	40	30		JEEBRN
C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	ZINC000223114687	569899791	/nfs/dbraw/zinc/89/97/91/569899791.db2.gz	SWBMVMIFZLGTEW-OAQYLSRUSA-N	0	0	478.014	2.474	40	30		JEEBRN
C=CCSc1nnc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)s1	ZINC000224919530	569963425	/nfs/dbraw/zinc/96/34/25/569963425.db2.gz	CUVGEGVJXKMPMH-UHFFFAOYSA-N	0	0	459.531	2.138	40	30		JEEBRN
NC(=S)N/N=C/c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(Br)c1	ZINC000408760294	570036597	/nfs/dbraw/zinc/03/65/97/570036597.db2.gz	WGASJWRHFJPPPP-CAOOACKPSA-N	0	0	459.303	2.292	40	30		JEEBRN
CCOc1c(I)cc(/C=N/NC(N)=S)cc1I	ZINC000408894957	570066876	/nfs/dbraw/zinc/06/68/76/570066876.db2.gz	JWMVSXKARKUDJI-LHHJGKSTSA-N	0	0	475.093	2.462	40	30		JEEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccccc1OC	ZINC000408948047	570083686	/nfs/dbraw/zinc/08/36/86/570083686.db2.gz	KCNIJCYFPFWHHY-ASVXZCSJSA-N	0	0	498.536	2.216	40	30		JEEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccccc1F	ZINC000408958253	570085157	/nfs/dbraw/zinc/08/51/57/570085157.db2.gz	VJBWRBPLKOPOKE-JXTZEJCMSA-N	0	0	486.500	2.346	40	30		JEEBRN
CCOC(=O)COc1c(I)cc(C=NN2C(=O)CSC2=S)cc1OC	ZINC000409326345	570202142	/nfs/dbraw/zinc/20/21/42/570202142.db2.gz	APPOEWCJTIFUJZ-FMQZQXMHSA-N	0	0	494.332	2.436	40	30		JEEBRN
COC(OC)[C@@H]1OC(C)(C)O[C@@H]1[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@H]1COC(C)(C)O1	ZINC000005063464	194403164	/nfs/dbraw/zinc/40/31/64/194403164.db2.gz	IMSKFQCOQDKJKO-BRSBDYLESA-N	0	0	460.545	2.359	40	30		JEEBRN
CC(=O)c1c(C)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=S)c(C#N)c1-c1cccc2ccccc21	ZINC000005956199	194409706	/nfs/dbraw/zinc/40/97/06/194409706.db2.gz	QOLXSKVAIOOLDH-PCYHMHGQSA-N	0	0	480.542	2.393	40	30		JEEBRN
CCc1c(C)sc(NC(=O)[C@H]2C[C@@H](c3cn(CC)nc3C)NS(=O)(=O)N2C)c1C#N	ZINC000057730438	195358953	/nfs/dbraw/zinc/35/89/53/195358953.db2.gz	QBFTYDYOOGHMHY-DLBZAZTESA-N	0	0	450.590	2.234	40	30		JEEBRN
Oc1ccc(Cc2ccccc2)cc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	ZINC000059417899	195399914	/nfs/dbraw/zinc/39/99/14/195399914.db2.gz	BNJKRNJDDKKUTK-NLRVBDNBSA-N	0	0	475.553	2.287	40	30		JEEBRN
NNC(=S)NNC(C(=O)Nc1ccc(Cl)c(Cl)c1)=C([C@@H]1OC(=O)c2ccccc21)[N+](=O)[O-]	ZINC000102948126	130423740	/nfs/dbraw/zinc/42/37/40/130423740.db2.gz	HBURQZBWTNGUJE-BDJKEWHFSA-N	0	0	497.320	2.183	40	30		JEEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	ZINC000032504080	518824438	/nfs/dbraw/zinc/82/44/38/518824438.db2.gz	FRNVVWRKMJVYBY-MYKXQOSBSA-N	0	0	474.004	2.462	40	30		JEEBRN
CCOC(=O)C(=O)C(=C(NN(C)C)C(=O)Nc1ccc(C)cc1C)c1nc2ccccc2[nH]c1=O	ZINC000016958159	520408024	/nfs/dbraw/zinc/40/80/24/520408024.db2.gz	IKKCDXPZMQQPIR-NOPHUTMOSA-N	0	0	477.521	2.312	40	30		JEEBRN
CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)ccc1OCC(=O)N1CCOCC1	ZINC000033769267	520646476	/nfs/dbraw/zinc/64/64/76/520646476.db2.gz	JQJYMPUEBTUHNH-WGARJPEWSA-N	0	0	467.526	2.490	40	30		JEEBRN
COc1ccc(/C=C2/C(=O)N(/C=C3\C(=O)Oc4ccccc4C3=O)/C(=N/C(C)=O)N2C)cc1OC	ZINC000031852880	523409114	/nfs/dbraw/zinc/40/91/14/523409114.db2.gz	BCBYRGIBXNMMSF-FDRMXUHQSA-N	0	0	475.457	2.407	40	30		JEEBRN
COc1ccc(CCN2CNC(=NS(=O)(=O)c3ccc(Br)cc3)NC2)cc1	ZINC000030874751	523951484	/nfs/dbraw/zinc/95/14/84/523951484.db2.gz	QEMNXZUMQKJIKO-UHFFFAOYSA-N	0	0	453.362	2.155	40	30		JEEBRN
CCc1ccc(OC[C@H](O)Cn2c(N=NC(C)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000006197608	524006917	/nfs/dbraw/zinc/00/69/17/524006917.db2.gz	HWIVITQPJCMXCR-UPHQNKNSSA-N	0	0	476.537	2.262	40	30		JEEBRN
COc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	ZINC000032635203	524382308	/nfs/dbraw/zinc/38/23/08/524382308.db2.gz	ATASGAVSRAFSMK-UQXHKDCTSA-N	0	0	499.611	2.220	40	30		JEEBRN
COc1ccc(OC)c(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000032634386	524842562	/nfs/dbraw/zinc/84/25/62/524842562.db2.gz	WQQQDZTUCCFNRJ-UQXHKDCTSA-N	0	0	499.611	2.220	40	30		JEEBRN
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1	ZINC000005202041	554487165	/nfs/dbraw/zinc/48/71/65/554487165.db2.gz	GXJISIOPLWMKPJ-PCEJQYDGSA-N	0	0	478.519	2.486	40	30		JEEBRN
C/C(Cl)=C/Cn1c(N=NCc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000006013699	554499435	/nfs/dbraw/zinc/49/94/35/554499435.db2.gz	DQGIEKFHBZJWHD-XFIBDBBJSA-N	0	0	467.711	2.480	40	30		JEEBRN
COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)cc1OC	ZINC000006551835	554551207	/nfs/dbraw/zinc/55/12/07/554551207.db2.gz	DKOYRGNULGVCCE-QFIPXVFZSA-N	0	0	493.564	2.435	40	30		JEEBRN
Cc1cn([C@H]2C[C@H](O)[C@H](CO[P@@](=O)(OCCC#N)Oc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	ZINC000008740034	554641867	/nfs/dbraw/zinc/64/18/67/554641867.db2.gz	CSTDPXBQOOLNCL-YAQQPDCCSA-N	0	0	485.817	2.281	40	30		JEEBRN
CCc1ccc(OC[C@@H](O)Cn2c(N=NC(C)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000008935257	554830038	/nfs/dbraw/zinc/83/00/38/554830038.db2.gz	HWIVITQPJCMXCR-DVQSINOTSA-N	0	0	476.537	2.262	40	30		JEEBRN
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)C[C@H]2C(=O)NO)cc1	ZINC000013804672	555623043	/nfs/dbraw/zinc/62/30/43/555623043.db2.gz	KXZZWRQJKQVMKR-QHCPKHFHSA-N	0	0	495.557	2.383	40	30	in-vitro	JEEBRN
COC(C/N=C/[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O)OC	ZINC000017056301	556214397	/nfs/dbraw/zinc/21/43/97/556214397.db2.gz	XWFDREYZNGAQBP-UDBJYCQLSA-N	0	0	491.625	2.389	40	30		JEEBRN
COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c(OC)c1	ZINC000013085386	556284030	/nfs/dbraw/zinc/28/40/30/556284030.db2.gz	CFGICRIEZPTWAL-QHCPKHFHSA-N	0	0	493.564	2.435	40	30		JEEBRN
COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c1OC	ZINC000019117510	556331246	/nfs/dbraw/zinc/33/12/46/556331246.db2.gz	YIMTYSMOAQZJDE-JOCHJYFZSA-N	0	0	479.581	2.420	40	30		JEEBRN
COc1ccc(CN2CNC(=NS(=O)(=O)c3ccc(Br)cc3)NC2)cc1OC	ZINC000030874703	556386175	/nfs/dbraw/zinc/38/61/75/556386175.db2.gz	QMJSZQIYVJDDQC-UHFFFAOYSA-N	0	0	469.361	2.121	40	30		JEEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	ZINC000032507535	556441611	/nfs/dbraw/zinc/44/16/11/556441611.db2.gz	UQJFVOMFEXUUIC-MAVJWVOHSA-N	0	0	485.603	2.380	40	30		JEEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	ZINC000032507856	556442535	/nfs/dbraw/zinc/44/25/35/556442535.db2.gz	UCJDWUUJNLGVQW-BXCLVCJTSA-N	0	0	474.560	2.264	40	30		JEEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	ZINC000032634145	556455314	/nfs/dbraw/zinc/45/53/14/556455314.db2.gz	CKNWDPGOQMMNTC-LFCDXNAJSA-N	0	0	459.977	2.466	40	30		JEEBRN
COc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000032635290	556456824	/nfs/dbraw/zinc/45/68/24/556456824.db2.gz	RKJSXUYKYWRADM-PKNAGCDMSA-N	0	0	469.585	2.211	40	30		JEEBRN
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1	ZINC000257198369	560042008	/nfs/dbraw/zinc/04/20/08/560042008.db2.gz	FEBLZLNTKCEFIT-JELHNFSHSA-N	0	0	452.494	2.367	40	30	biogenic,in-vitro	JEEBRN
C=C1C[C@H]2[C@]3(C)C(C(=O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@H](C)OC(=O)[C@@]12C)C(C)(C)C(=O)C[C@H]3O	ZINC000035270836	560086865	/nfs/dbraw/zinc/08/68/65/560086865.db2.gz	YGLJLBFWQLNDEJ-VSGAUBJUSA-N	0	0	488.533	2.010	40	30	biogenic,in-vitro	JEEBRN
C=CCN(CN1C(=O)[C@@H]2CC(Cl)=CC[C@@H]2C1=O)CN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O	ZINC000101113574	569783314	/nfs/dbraw/zinc/78/33/14/569783314.db2.gz	IHOWRWZSZUUKCI-LUKYLMHMSA-N	0	0	452.338	2.425	40	30		JEEBRN
Cc1ccc(CN2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101302100	569790562	/nfs/dbraw/zinc/79/05/62/569790562.db2.gz	RLLIDNPWFPWGOG-XNONZUHUSA-N	0	0	453.586	2.117	40	30		JEEBRN
Cc1ccc(C)c(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101313079	569791881	/nfs/dbraw/zinc/79/18/81/569791881.db2.gz	XOJRZFPVONOSDV-PKNAGCDMSA-N	0	0	453.586	2.430	40	30		JEEBRN
Cc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F	ZINC000101314824	569792637	/nfs/dbraw/zinc/79/26/37/569792637.db2.gz	LFXITUODMWUFRD-SQMCUVOGSA-N	0	0	457.549	2.260	40	30		JEEBRN
CCN1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101315090	569792653	/nfs/dbraw/zinc/79/26/53/569792653.db2.gz	PYMYFRCCGAWFTH-JPISXPCFSA-N	0	0	467.613	2.239	40	30		JEEBRN
CC(C)N1c2ccccc2C(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C1=O	ZINC000102983720	569830492	/nfs/dbraw/zinc/83/04/92/569830492.db2.gz	AGDLVMHGENRTCR-BSYVCWPDSA-N	0	0	473.511	2.187	40	30		JEEBRN
COc1ccc(/C=N\[C@@H]2[C@@H](OC)O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H]2OS(C)(=O)=O)cc1	ZINC000104250826	569844234	/nfs/dbraw/zinc/84/42/34/569844234.db2.gz	IQGXVJWECOFTEP-BTVYICCQSA-N	0	0	477.535	2.313	40	30		JEEBRN
C[C@@H]1CN(C(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	ZINC000138761215	569866420	/nfs/dbraw/zinc/86/64/20/569866420.db2.gz	FYHOEYZYPDASGB-KWSFVJBSSA-N	0	0	482.653	2.342	40	30		JEEBRN
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC	ZINC000214653550	569876849	/nfs/dbraw/zinc/87/68/49/569876849.db2.gz	DMRHYPQHIOSQPR-LFIBNONCSA-N	0	0	450.900	2.256	40	30		JEEBRN
C=CCSc1nnc(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)s1	ZINC000225801131	570022383	/nfs/dbraw/zinc/02/23/83/570022383.db2.gz	VRMIFUZEIDSZFE-UHFFFAOYSA-N	0	0	484.625	2.417	40	30		JEEBRN
COc1c(OC(C)=O)ccc(C=N[N-]c2nc(N(C)C)nc(NCc3ccccc3)[nH+]2)c1[N+](=O)[O-]	ZINC000408718415	570026149	/nfs/dbraw/zinc/02/61/49/570026149.db2.gz	NFYZBTCQFUWJPH-ZMOGYAJESA-N	0	0	480.485	2.260	40	30		JEEBRN
CCN1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000226816030	570038631	/nfs/dbraw/zinc/03/86/31/570038631.db2.gz	PYMYFRCCGAWFTH-DJCHCHCVSA-N	0	0	467.613	2.239	40	30		JEEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cccc(F)c1	ZINC000408941929	570082775	/nfs/dbraw/zinc/08/27/75/570082775.db2.gz	DEFAGURCYPOVAZ-XIABNSLWSA-N	0	0	486.500	2.346	40	30		JEEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccccc1F	ZINC000408958254	570085114	/nfs/dbraw/zinc/08/51/14/570085114.db2.gz	VJBWRBPLKOPOKE-XIABNSLWSA-N	0	0	486.500	2.346	40	30		JEEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(OC)cc1	ZINC000408959053	570085238	/nfs/dbraw/zinc/08/52/38/570085238.db2.gz	YDEHJNWVMWSLHD-UKQVIMOZSA-N	0	0	498.536	2.216	40	30		JEEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(OC)cc1	ZINC000408959052	570085264	/nfs/dbraw/zinc/08/52/64/570085264.db2.gz	YDEHJNWVMWSLHD-SRAHDCGTSA-N	0	0	498.536	2.216	40	30		JEEBRN
CCCCCCCCO[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000253609616	570104630	/nfs/dbraw/zinc/10/46/30/570104630.db2.gz	RNGLREVZONTJLS-CUUWFGFTSA-N	0	0	460.520	2.447	40	30		JEEBRN
CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OCC#N	ZINC000059139813	195392854	/nfs/dbraw/zinc/39/28/54/195392854.db2.gz	ZIIDMFMBWFYRMS-UHFFFAOYSA-N	0	0	485.303	2.191	40	30		JEEBRN
C#CCNC(=O)C[C@@H]1c2[nH]c(=NC(=O)OCC=C)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]12C	ZINC000004237023	518276749	/nfs/dbraw/zinc/27/67/49/518276749.db2.gz	NOESKNAJJDPGLE-CUBWWMDSSA-N	0	0	461.584	2.433	40	30	biogenic,in-vitro	JEEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	ZINC000032634807	518823867	/nfs/dbraw/zinc/82/38/67/518823867.db2.gz	BCFIUUDYQKIGFG-RNEAELQVSA-N	0	0	461.512	2.091	40	30		JEEBRN
CCOC(=O)c1ccc(-n2c(C)cc(/C=N/NC(=S)NCCN3CCOCC3)c2C)cc1	ZINC000020786472	521462423	/nfs/dbraw/zinc/46/24/23/521462423.db2.gz	AGOKWKDFIBEMIA-PCLIKHOPSA-N	0	0	457.600	2.401	40	30		JEEBRN
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	ZINC000032639324	522713515	/nfs/dbraw/zinc/71/35/15/522713515.db2.gz	IEFNWGYBWXGBSV-OXLCNLPBSA-N	0	0	453.767	2.350	40	30		JEEBRN
COc1ccc(OC)c(C(C)N=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1	ZINC000009138546	524797516	/nfs/dbraw/zinc/79/75/16/524797516.db2.gz	DHTSOVXRKFBSSF-KGENOOAVSA-N	0	0	464.500	2.469	40	30		JEEBRN
COc1cccc(Cn2nc(C)c(/C=N/NC(=S)NCCCN3CCOCC3)c2Cl)c1	ZINC000033045752	526112145	/nfs/dbraw/zinc/11/21/45/526112145.db2.gz	UJZKJWPIDHAPAJ-ZVHZXABRSA-N	0	0	465.023	2.422	40	30		JEEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	ZINC000032507791	527228893	/nfs/dbraw/zinc/22/88/93/527228893.db2.gz	AADRNFYTSCVHHX-PTOKGBLOSA-N	0	0	462.524	2.394	40	30		JEEBRN
COC(=O)c1ccn(CSc2nncn2/N=C\c2ccc(OC)c(Cn3cccn3)c2)n1	ZINC000002733791	554318267	/nfs/dbraw/zinc/31/82/67/554318267.db2.gz	RGJNDUPOVHVVCT-KSEXSDGBSA-N	0	0	452.500	2.147	40	30		JEEBRN
C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)ON=C1CCCC1	ZINC000005957558	554499107	/nfs/dbraw/zinc/49/91/07/554499107.db2.gz	GIHGPMYOIHAAGA-VQIMIIECSA-N	0	0	474.558	2.217	40	30		JEEBRN
O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC[C@@H]1CCCO1	ZINC000013150941	555357344	/nfs/dbraw/zinc/35/73/44/555357344.db2.gz	UNMYRUFOBQCFEG-INIZCTEOSA-N	0	0	469.947	2.376	40	30		JEEBRN
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OCC(=O)N(C)C	ZINC000009661982	555366681	/nfs/dbraw/zinc/36/66/81/555366681.db2.gz	ZMWJZZMHZKWVGP-CIAFOILYSA-N	0	0	464.500	2.081	40	30		JEEBRN
O=[N+]([O-])c1cccc(-c2ccc(C=NN=c3nc(N4CCOCC4)[nH]c(N4CCOCC4)n3)o2)c1	ZINC000013306993	555375440	/nfs/dbraw/zinc/37/54/40/555375440.db2.gz	CFOQJUMTPDYPJM-HAHDFKILSA-N	0	0	480.485	2.159	40	30		JEEBRN
C#CC(C)(C)NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000019945553	555563079	/nfs/dbraw/zinc/56/30/79/555563079.db2.gz	SDULGAGFDKFVGB-UHFFFAOYSA-N	0	0	461.496	2.335	40	30		JEEBRN
CO[C@H]1C=CC=C([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)C1	ZINC000016734785	556155857	/nfs/dbraw/zinc/15/58/57/556155857.db2.gz	OOFWQVPRPSNJKI-JBUDQFAYSA-N	0	0	480.561	2.449	40	30		JEEBRN
COC(C/N=C/[C@]12CC[C@@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O)OC	ZINC000017056294	556214416	/nfs/dbraw/zinc/21/44/16/556214416.db2.gz	XWFDREYZNGAQBP-DCKMJOAHSA-N	0	0	491.625	2.389	40	30		JEEBRN
C=CCn1c2nnc(SCC(=O)NCC(C)(C)N3C[C@@H](C)O[C@H](C)C3)n2c2ccccc2c1=O	ZINC000025445009	556216005	/nfs/dbraw/zinc/21/60/05/556216005.db2.gz	CCPSQHCEKUZYCR-IAGOWNOFSA-N	0	0	484.626	2.326	40	30		JEEBRN
CCOC(=O)C(=O)C(=C(NN(C)C)C(=O)Nc1ccc(C)cc1C)c1nc2ccccc2[nH]c1=O	ZINC000017216066	556242190	/nfs/dbraw/zinc/24/21/90/556242190.db2.gz	IKKCDXPZMQQPIR-OQZCTWHMSA-N	0	0	477.521	2.312	40	30		JEEBRN
COc1ccc(OC)c(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c1	ZINC000026440930	556253878	/nfs/dbraw/zinc/25/38/78/556253878.db2.gz	FBATUWHIUNETKB-HSZRJFAPSA-N	0	0	479.581	2.420	40	30		JEEBRN
CC(=O)/N=C1\N(C)/C(=C\c2ccc(OC(C)=O)cc2)C(=O)N1/C=C1\C(=O)Oc2ccccc2C1=O	ZINC000031852896	556409068	/nfs/dbraw/zinc/40/90/68/556409068.db2.gz	SIFWQOSFAYNWCR-OBGXAHLWSA-N	0	0	473.441	2.315	40	30		JEEBRN
COc1ccc(CCN2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032503642	556437717	/nfs/dbraw/zinc/43/77/17/556437717.db2.gz	KMEYWEDVAKYYDZ-LYZRNWSOSA-N	0	0	497.639	2.250	40	30		JEEBRN
COc1ccc(OC)c(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000032634385	556455310	/nfs/dbraw/zinc/45/53/10/556455310.db2.gz	WQQQDZTUCCFNRJ-MTBKWOTGSA-N	0	0	499.611	2.220	40	30		JEEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	ZINC000032634805	556456236	/nfs/dbraw/zinc/45/62/36/556456236.db2.gz	BCFIUUDYQKIGFG-QDVZPWOHSA-N	0	0	461.512	2.091	40	30		JEEBRN
CNNC(C(=O)Nc1ccc(C)c(C)c1)=C(C(=O)OC)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000008653471	562948577	/nfs/dbraw/zinc/94/85/77/562948577.db2.gz	GRAXNVGMRWCEGC-HIXYUITPSA-N	0	0	466.454	2.331	40	30		JEEBRN
O=C1c2ccccc2C(=O)N1CCN1c2ccccc2/C(=N\NS(=O)(=O)c2ccccc2)C1=O	ZINC000059461535	569604301	/nfs/dbraw/zinc/60/43/01/569604301.db2.gz	BAZYYBNUPRSJJD-NJNXFGOHSA-N	0	0	474.498	2.012	40	30		JEEBRN
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2C(=O)Nc3ccccc32)C[C@H](C)O1	ZINC000059489832	569605883	/nfs/dbraw/zinc/60/58/83/569605883.db2.gz	JTPIQRBDDNJUPX-STQMWFEESA-N	0	0	459.484	2.161	40	30		JEEBRN
COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(-c3ccc(C)cc3)c2=O)cc1	ZINC000097993611	569748838	/nfs/dbraw/zinc/74/88/38/569748838.db2.gz	MYENDEKMPZAXFQ-DZLBOJMASA-N	0	0	473.554	2.120	40	30		JEEBRN
Cc1cccc(C)c1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101310043	569791369	/nfs/dbraw/zinc/79/13/69/569791369.db2.gz	KIMYBLBLYCFTIX-GHBPJGPDSA-N	0	0	453.586	2.430	40	30		JEEBRN
Cc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C	ZINC000101310795	569791588	/nfs/dbraw/zinc/79/15/88/569791588.db2.gz	VMKOPFFZYADTHA-XNONZUHUSA-N	0	0	453.586	2.430	40	30		JEEBRN
CCCCCCCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000101462448	569798508	/nfs/dbraw/zinc/79/85/08/569798508.db2.gz	MQIAJNQYKLESDQ-UHFFFAOYSA-N	0	0	462.595	2.068	40	30		JEEBRN
Cc1ccccc1-n1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(\C#N)C(=O)N1CCOCC1	ZINC000102963000	569830303	/nfs/dbraw/zinc/83/03/03/569830303.db2.gz	APRDSBBXVZLYLT-YIHBBQGESA-N	0	0	497.523	2.171	40	30		JEEBRN
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCONC(=O)OC(C)(C)C)cc1	ZINC000214943757	569877062	/nfs/dbraw/zinc/87/70/62/569877062.db2.gz	ILJUQOOWAYCBJG-UHFFFAOYSA-N	0	0	463.549	2.206	40	30		JEEBRN
CCOC(=O)C1=C(C)NC(=Cc2ccc(CNC(=O)C(=O)Nc3ccc(C(=O)OCC)cc3)o2)C1=O	ZINC000408872513	570060101	/nfs/dbraw/zinc/06/01/01/570060101.db2.gz	FPQQLFQIRUIDGX-XDHOZWIPSA-N	0	0	495.488	2.062	40	30		JEEBRN
C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCC(=O)OC)cc2Br)C(=O)NC1=S	ZINC000408902249	570069235	/nfs/dbraw/zinc/06/92/35/570069235.db2.gz	MLYSECWJQINVPB-KPKJPENVSA-N	0	0	483.340	2.212	40	30		JEEBRN
C=CCN1C(=O)/C(=C/c2cc(I)cc(OC)c2OC)C(=O)NC1=S	ZINC000408902246	570069291	/nfs/dbraw/zinc/06/92/91/570069291.db2.gz	GJPXMRGUWWYBDK-YRNVUSSQSA-N	0	0	458.277	2.121	40	30		JEEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccccc1	ZINC000408955277	570084875	/nfs/dbraw/zinc/08/48/75/570084875.db2.gz	QHRMVUBRMGDVCY-GFODGPHOSA-N	0	0	468.510	2.207	40	30		JEEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cccs1	ZINC000408956351	570084969	/nfs/dbraw/zinc/08/49/69/570084969.db2.gz	RGZVVFNLJRUZDI-MEEJOMPNSA-N	0	0	474.539	2.269	40	30		JEEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(F)cc1	ZINC000408958933	570085286	/nfs/dbraw/zinc/08/52/86/570085286.db2.gz	XLHCWLOBSAYFNB-GSKHPKCTSA-N	0	0	486.500	2.346	40	30		JEEBRN
CCN(CC)c1ccc(C=NN2C(=O)c3cccc4c(NC(CO)(CO)CO)ccc(c43)C2=O)cc1	ZINC000254486798	570105813	/nfs/dbraw/zinc/10/58/13/570105813.db2.gz	PQCUNHFMRAQSOA-UHFFFAOYSA-N	0	0	490.560	2.444	40	30		JEEBRN
CCOc1cc(C=NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)ccc1OCC(N)=O	ZINC000409201528	570165507	/nfs/dbraw/zinc/16/55/07/570165507.db2.gz	LYRBXURMFBTHJF-YSMPRRRNSA-N	0	0	476.541	2.346	40	30		JEEBRN
CN(/N=C\c1ccc(OCC(N)=O)cc1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1	ZINC000409216255	570172619	/nfs/dbraw/zinc/17/26/19/570172619.db2.gz	JGQOVMYECCOKEZ-XYGWBWBKSA-N	0	0	452.563	2.187	40	30		JEEBRN
C=CCN(c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)S(C)(=O)=O	ZINC000408547731	570193935	/nfs/dbraw/zinc/19/39/35/570193935.db2.gz	MBIBXWBDCXQDFF-UHFFFAOYSA-N	0	0	457.552	2.325	40	30		JEEBRN
CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2C1=C[C@@H](OC(=O)CC(C)(C)OC(C)=O)[C@@]21CO1	ZINC000072103632	571781142	/nfs/dbraw/zinc/78/11/42/571781142.db2.gz	FWKBQAVMKVZEOT-QBTGUUFSSA-N	0	0	480.510	2.348	40	30	endogenous,in-man	JEEBRN
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=S)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000006004576	194409930	/nfs/dbraw/zinc/40/99/30/194409930.db2.gz	YYPNGFTVCGQJQI-MNVIUDHYSA-N	0	0	454.504	2.297	40	30		JEEBRN
CO[C@H]1OC[C@@H](OC(C)=O)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	ZINC000004919077	194401726	/nfs/dbraw/zinc/40/17/26/194401726.db2.gz	HOIPUGLPGISLIL-DYQZNNLLSA-N	0	0	464.492	2.229	40	30		JEEBRN
C=C1C(=O)[C@]23[C@H](OC(C)=O)[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]12CCC[C@@](C)(COC1=O)[C@H]2C[C@H]3OC(C)=O	ZINC000004268218	518658999	/nfs/dbraw/zinc/65/89/99/518658999.db2.gz	QDACHFVOYMEETD-WZBIIRFSSA-N	0	0	488.533	2.296	40	30		JEEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	ZINC000032503786	518824036	/nfs/dbraw/zinc/82/40/36/518824036.db2.gz	HAIRXSXXLQPTGQ-NUQINZOXSA-N	0	0	474.004	2.462	40	30		JEEBRN
C=CCn1c(N2CCN(C(=O)c3ccc(OC)cc3)CC2)nc2cc3c(cc2c1=O)OCCO3	ZINC000028556098	519195248	/nfs/dbraw/zinc/19/52/48/519195248.db2.gz	VIMGYASKEODGGH-UHFFFAOYSA-N	0	0	462.506	2.325	40	30		JEEBRN
CC(C)N1c2ccccc2C(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C1=O	ZINC000009097034	519699458	/nfs/dbraw/zinc/69/94/58/519699458.db2.gz	AGDLVMHGENRTCR-ATJXCDBQSA-N	0	0	473.511	2.187	40	30		JEEBRN
CCCCCCCCO[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	ZINC000072400216	520041694	/nfs/dbraw/zinc/04/16/94/520041694.db2.gz	MKWRBOCGIQFSER-BIRZXAFVSA-N	0	0	459.536	2.020	40	30		JEEBRN
CC1(C)OC[C@]23C=CC(=O)[C@]12C(=O)[C@@H](O)[C@]1(C)[C@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	ZINC000013430296	520610286	/nfs/dbraw/zinc/61/02/86/520610286.db2.gz	IUXAGRKMQRVAMG-KFWRAESQSA-N	0	0	468.502	2.302	40	30	biogenic,in-vitro	JEEBRN
CCOc1cc(/C=N/n2nnnc2N)cc(Br)c1OCC(=O)N1CCc2ccccc21	ZINC000001107636	520646009	/nfs/dbraw/zinc/64/60/09/520646009.db2.gz	WNTKLMHFGPSOIA-FOKLQQMPSA-N	0	0	486.330	2.267	40	30		JEEBRN
CO[C@H]1OC[C@H](OC(C)=O)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	ZINC000004919083	524021535	/nfs/dbraw/zinc/02/15/35/524021535.db2.gz	HOIPUGLPGISLIL-KEZQHZCBSA-N	0	0	464.492	2.229	40	30		JEEBRN
Cc1cccc(N2C(=O)C(=O)[C@@H](c3nc4ccccc4s3)C(=NNC(=S)NN)C2=O)c1C	ZINC000018156024	524532150	/nfs/dbraw/zinc/53/21/50/524532150.db2.gz	NCMFOQQNBUKTNQ-CRAHXNDLSA-N	0	0	466.548	2.244	40	30		JEEBRN
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1=S	ZINC000006004560	526517355	/nfs/dbraw/zinc/51/73/55/526517355.db2.gz	JOCROWQIHNGUKC-BVAFDOMYSA-N	0	0	450.516	2.396	40	30		JEEBRN
COC(=O)[C@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)CN1S(=O)(=O)c1ccc(C)cc1	ZINC000001652483	553981776	/nfs/dbraw/zinc/98/17/76/553981776.db2.gz	ICILFGNGVHEIRZ-QFBILLFUSA-N	0	0	453.538	2.014	40	30		JEEBRN
C=C(C)[C@]1(C(=O)OCC(Cl)(Cl)Cl)NC(=O)C(NC(=O)COc2ccccc2)=CO1	ZINC000005496376	554491655	/nfs/dbraw/zinc/49/16/55/554491655.db2.gz	FTYDNGJZIHOHJK-SFHVURJKSA-N	0	0	463.701	2.355	40	30		JEEBRN
CCc1cc(-c2cccc3ccccc32)c(C#N)c(=S)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000005955350	554498853	/nfs/dbraw/zinc/49/88/53/554498853.db2.gz	CTCYOPSKCJOLSB-BVAFDOMYSA-N	0	0	452.532	2.444	40	30		JEEBRN
COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)cc1OC	ZINC000006551837	554551166	/nfs/dbraw/zinc/55/11/66/554551166.db2.gz	DKOYRGNULGVCCE-JOCHJYFZSA-N	0	0	493.564	2.435	40	30		JEEBRN
CC1(C)OC[C@@]23C=CC(=O)[C@@]12C(=O)[C@@H](O)[C@]1(C)[C@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	ZINC000013430294	555400656	/nfs/dbraw/zinc/40/06/56/555400656.db2.gz	IUXAGRKMQRVAMG-ZQWDFDKZSA-N	0	0	468.502	2.302	40	30	biogenic,in-vitro	JEEBRN
CCOc1cccc(CN=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1O	ZINC000012579997	556078448	/nfs/dbraw/zinc/07/84/48/556078448.db2.gz	YXXLRCUMFHSRAY-DEDYPNTBSA-N	0	0	450.473	2.166	40	30		JEEBRN
CCOc1ccc(CN=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1OC	ZINC000012580171	556078451	/nfs/dbraw/zinc/07/84/51/556078451.db2.gz	NUKJIYLXWDAMSU-KGENOOAVSA-N	0	0	464.500	2.469	40	30		JEEBRN
NC(=O)C1=c2sc(=Cc3ccccc3)c(=O)n2C(N)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1	ZINC000016451030	556139783	/nfs/dbraw/zinc/13/97/83/556139783.db2.gz	GXYYPZVUYYFQNE-ICFXLVBESA-N	0	0	479.561	2.182	40	30		JEEBRN
COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c(OC)c1	ZINC000019117492	556331220	/nfs/dbraw/zinc/33/12/20/556331220.db2.gz	XDZYIXCGOQFMRN-HSZRJFAPSA-N	0	0	479.581	2.420	40	30		JEEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	ZINC000032507350	556441204	/nfs/dbraw/zinc/44/12/04/556441204.db2.gz	LZBRSRBGQBKBTB-SJBDXFSSSA-N	0	0	471.576	2.338	40	30		JEEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc3c(c2)OCO3)cc1	ZINC000032507727	556442220	/nfs/dbraw/zinc/44/22/20/556442220.db2.gz	GDLGZSTZRLPUIF-XXDZYSKCSA-N	0	0	474.560	2.264	40	30		JEEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	ZINC000032634146	556455269	/nfs/dbraw/zinc/45/52/69/556455269.db2.gz	CKNWDPGOQMMNTC-QURIBOAPSA-N	0	0	459.977	2.466	40	30		JEEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	ZINC000032634175	556455331	/nfs/dbraw/zinc/45/53/31/556455331.db2.gz	LQALMGXUOHXORD-MYKXQOSBSA-N	0	0	457.549	2.342	40	30		JEEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	ZINC000032639535	556458553	/nfs/dbraw/zinc/45/85/53/556458553.db2.gz	STLZVSZYZVJPQV-LFCDXNAJSA-N	0	0	459.977	2.466	40	30		JEEBRN
COc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032639661	556458808	/nfs/dbraw/zinc/45/88/08/556458808.db2.gz	HWFUOCJNUFQTLL-BEDPTPRDSA-N	0	0	469.585	2.211	40	30		JEEBRN
C[C@]12C[C@@H](O)[C@H]3[C@@](C)(C(=O)C[C@H]4[C@@]3(C)[C@@H](O)CC(=O)OC4(C)C)[C@]13O[C@@H]3C(=O)O[C@H]2c1ccoc1	ZINC000253388282	560039585	/nfs/dbraw/zinc/03/95/85/560039585.db2.gz	ITMCBHIQGZAEPX-XYIIXQJNSA-N	0	0	488.533	2.090	40	30	biogenic,in-vitro	JEEBRN
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1	ZINC000257198370	560042002	/nfs/dbraw/zinc/04/20/02/560042002.db2.gz	FEBLZLNTKCEFIT-ZBJCDGKPSA-N	0	0	452.494	2.367	40	30	biogenic,in-vitro	JEEBRN
C=C1C[C@@H]2[C@]3(C)C(C(=O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@H](C)OC(=O)[C@@]12C)C(C)(C)C(=O)C[C@H]3O	ZINC000035270839	560086876	/nfs/dbraw/zinc/08/68/76/560086876.db2.gz	YGLJLBFWQLNDEJ-NSFIZWKGSA-N	0	0	488.533	2.010	40	30	biogenic,in-vitro	JEEBRN
C[C@@H]1CN(C(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	ZINC000032985940	569608694	/nfs/dbraw/zinc/60/86/94/569608694.db2.gz	FYHOEYZYPDASGB-QCVBQINWSA-N	0	0	482.653	2.342	40	30		JEEBRN
O=[N+]([O-])c1ccccc1-c1ccc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)o1	ZINC000033908169	569637279	/nfs/dbraw/zinc/63/72/79/569637279.db2.gz	FNPAWDKFSGTIRJ-HAHDFKILSA-N	0	0	480.485	2.159	40	30		JEEBRN
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	ZINC000037246215	569781870	/nfs/dbraw/zinc/78/18/70/569781870.db2.gz	GXJISIOPLWMKPJ-NVNANWAMSA-N	0	0	478.519	2.486	40	30		JEEBRN
COc1ccc(CCN2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101302690	569790638	/nfs/dbraw/zinc/79/06/38/569790638.db2.gz	XQWNMAVUZPDZGB-ANUZPMASSA-N	0	0	460.577	2.414	40	30		JEEBRN
COc1ccc(OC)c(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101304429	569790853	/nfs/dbraw/zinc/79/08/53/569790853.db2.gz	KGSTVUHLXBZKQR-FGRRUMEVSA-N	0	0	462.549	2.384	40	30		JEEBRN
Cc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F	ZINC000101314830	569792570	/nfs/dbraw/zinc/79/25/70/569792570.db2.gz	LFXITUODMWUFRD-NUQINZOXSA-N	0	0	457.549	2.260	40	30		JEEBRN
CCN1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101315086	569792575	/nfs/dbraw/zinc/79/25/75/569792575.db2.gz	PYMYFRCCGAWFTH-HKZMAPSESA-N	0	0	467.613	2.239	40	30		JEEBRN
Cc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C	ZINC000101318302	569793149	/nfs/dbraw/zinc/79/31/49/569793149.db2.gz	VNVHRVMSASWYPK-MYSGOMSKSA-N	0	0	453.586	2.430	40	30		JEEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	ZINC000102009559	569808947	/nfs/dbraw/zinc/80/89/47/569808947.db2.gz	VDPWVNNHSANLFE-CCMJGWDWSA-N	0	0	459.495	2.203	40	30		JEEBRN
N#CCCCCC12c3c(O)n(-c4ccccc4)c(O)c3ON1Oc1c(O)n(-c3ccccc3)c(O)c12	ZINC000104302533	569845066	/nfs/dbraw/zinc/84/50/66/569845066.db2.gz	UPTACKWVJNZJIM-BCPKBRJFSA-N	0	0	486.484	2.118	40	30		JEEBRN
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCC(=O)OC	ZINC000108221884	569859084	/nfs/dbraw/zinc/85/90/84/569859084.db2.gz	MKWWEZLURBJOIF-YVLHZVERSA-N	0	0	484.461	2.448	40	30		JEEBRN
CC1(C)O[C@H]2C[C@H]3[C@@H]4C[C@@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	ZINC000118912461	569862850	/nfs/dbraw/zinc/86/28/50/569862850.db2.gz	FEBLZLNTKCEFIT-WPTWGDHWSA-N	0	0	452.494	2.367	40	30		JEEBRN
C=CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	ZINC000222859104	569892933	/nfs/dbraw/zinc/89/29/33/569892933.db2.gz	KCANDVNLKATIST-SFHVURJKSA-N	0	0	461.559	2.307	40	30		JEEBRN
C=CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	ZINC000222936426	569894918	/nfs/dbraw/zinc/89/49/18/569894918.db2.gz	QIDDGWMUPWZNGP-IBGZPJMESA-N	0	0	473.595	2.176	40	30		JEEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	ZINC000408704624	570024149	/nfs/dbraw/zinc/02/41/49/570024149.db2.gz	QPEFBJAJGNHDHZ-OAHLLOKOSA-N	0	0	459.524	2.167	40	30		JEEBRN
C=CCSc1nnc(NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)s1	ZINC000225867000	570025748	/nfs/dbraw/zinc/02/57/48/570025748.db2.gz	ZJPJVDQRILDUIE-UHFFFAOYSA-N	0	0	453.615	2.146	40	30		JEEBRN
NC(=S)N/N=C/c1cc(Br)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000408758605	570036164	/nfs/dbraw/zinc/03/61/64/570036164.db2.gz	NPBIVDGNTUQHGL-CAOOACKPSA-N	0	0	459.303	2.292	40	30		JEEBRN
C#CCOc1c(I)cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1OC	ZINC000408903736	570070126	/nfs/dbraw/zinc/07/01/26/570070126.db2.gz	XXAISTBIEWAVOK-XYOKQWHBSA-N	0	0	482.299	2.125	40	30		JEEBRN
C/N=C1/S/C(=C/c2cc(I)c(OCC(=O)OC)c(OC)c2)C(=O)N1C	ZINC000408929995	570079618	/nfs/dbraw/zinc/07/96/18/570079618.db2.gz	QQAQJSDFYWDHHW-VNTGNJGSSA-N	0	0	476.292	2.384	40	30		JEEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cccc(OC)c1	ZINC000408951166	570084125	/nfs/dbraw/zinc/08/41/25/570084125.db2.gz	MTRFQCSWXCLJQH-UKQVIMOZSA-N	0	0	498.536	2.216	40	30		JEEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(C)o1	ZINC000408957531	570085178	/nfs/dbraw/zinc/08/51/78/570085178.db2.gz	TXPWQOVACQKZNU-YXRAUMKCSA-N	0	0	472.498	2.109	40	30		JEEBRN
CC(C)(C)OC(=O)N1CCN(C=[NH+][N-]c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)CC1	ZINC000253495518	570100109	/nfs/dbraw/zinc/10/01/09/570100109.db2.gz	HNJKBCUKXQUSPJ-KOEQRZSOSA-N	0	0	490.609	2.442	40	30		JEEBRN
C#CCOc1c(I)cc(/C=C2/NC(=O)NC2=O)cc1I	ZINC000409048971	570109453	/nfs/dbraw/zinc/10/94/53/570109453.db2.gz	POPKCDSDVBXADC-UXBLZVDNSA-N	0	0	494.026	2.088	40	30		JEEBRN
C=CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)OC)c(OCC)c2)C1=O	ZINC000409131792	570140464	/nfs/dbraw/zinc/14/04/64/570140464.db2.gz	XZXNQFFTVUHUBV-MDWZMJQESA-N	0	0	486.262	2.320	40	30		JEEBRN
CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2C1=C[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@]21CO1	ZINC000255972905	571856390	/nfs/dbraw/zinc/85/63/90/571856390.db2.gz	FWKBQAVMKVZEOT-YZZIRNTPSA-N	0	0	480.510	2.348	40	30	endogenous,in-man	JEEBRN
CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2C1=C[C@@H](OC(=O)CC(C)(C)OC(C)=O)[C@]21CO1	ZINC000255972904	571856407	/nfs/dbraw/zinc/85/64/07/571856407.db2.gz	FWKBQAVMKVZEOT-JITXHHKSSA-N	0	0	480.510	2.348	40	30	endogenous,in-man	JEEBRN
CCOCCn1c(N=NCc2ccc(OCc3ccccc3)cc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000096306666	130057361	/nfs/dbraw/zinc/05/73/61/130057361.db2.gz	WRELOXKYZLDTND-WGOQTCKBSA-N	0	0	476.537	2.495	40	30		JEEBRN
CC(=O)/N=C1\N(C)/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N1/C=C1\C(=O)Oc2ccccc2C1=O	ZINC000008665048	519355377	/nfs/dbraw/zinc/35/53/77/519355377.db2.gz	MRRANXGACBMQEC-ABGAHDSBSA-N	0	0	460.402	2.298	40	30		JEEBRN
CC/N=C1\S[C@@H](C(=O)Nc2ccccc2)CC(=O)N1CCc1ccc(S(N)(=O)=O)cc1	ZINC000013424063	520210462	/nfs/dbraw/zinc/21/04/62/520210462.db2.gz	GSBJYDUBUVCXBW-GLEDVZQVSA-N	0	0	460.581	2.225	40	30		JEEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000020561288	523970276	/nfs/dbraw/zinc/97/02/76/523970276.db2.gz	KFFLFDYNZODULP-OYYNGEPBSA-N	0	0	458.467	2.397	40	30		JEEBRN
COc1ccc(CCn2c(N=NCc3ccc(OC)c(OC)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000009914349	523985733	/nfs/dbraw/zinc/98/57/33/523985733.db2.gz	WQXPWKOWBKGHAF-CVKSISIWSA-N	0	0	492.536	2.148	40	30		JEEBRN
CN1C[C@@H](NS(=O)(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1	ZINC000020464445	524012601	/nfs/dbraw/zinc/01/26/01/524012601.db2.gz	FHXVDHWBXOQEBM-RDJZCZTQSA-N	0	0	453.480	2.061	40	30	biogenic,in-vitro	JEEBRN
Cc1cccc(C)c1-n1c(=O)/c(=C/c2ccccc2Br)s/c1=C(\C#N)C(N)=O	ZINC000033413541	524243186	/nfs/dbraw/zinc/24/31/86/524243186.db2.gz	GELCWFWQVZCKQH-UMLFYTDOSA-N	0	0	454.349	2.267	40	30		JEEBRN
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]([C@@H]3CSC(=S=O)S3)O[C@H]3OC(C)(C)O[C@@H]32)cc1	ZINC000004933633	525623687	/nfs/dbraw/zinc/62/36/87/525623687.db2.gz	DTXXISPQLZREMC-AHDPXTMNSA-N	0	0	464.608	2.094	40	30		JEEBRN
Cc1cn([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)(OCCC#N)Oc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	ZINC000035877795	525912432	/nfs/dbraw/zinc/91/24/32/525912432.db2.gz	CSTDPXBQOOLNCL-GQXJZLPVSA-N	0	0	485.817	2.281	40	30		JEEBRN
COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c1OC	ZINC000019117513	526077938	/nfs/dbraw/zinc/07/79/38/526077938.db2.gz	YIMTYSMOAQZJDE-QFIPXVFZSA-N	0	0	479.581	2.420	40	30		JEEBRN
CO[C@H]1OC[C@H](OC(C)=O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	ZINC000004919079	554483538	/nfs/dbraw/zinc/48/35/38/554483538.db2.gz	HOIPUGLPGISLIL-HIUFNZKISA-N	0	0	464.492	2.229	40	30		JEEBRN
Cc1ccc(-c2c(C#N)c(=S)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c3c2C(=O)CC(C)(C)C3)cc1	ZINC000005536883	554491974	/nfs/dbraw/zinc/49/19/74/554491974.db2.gz	LRPQGROTWAFGTD-GWASBTCASA-N	0	0	484.574	2.192	40	30		JEEBRN
COc1ccc(/N=N/c2c(C)c(C#N)c(=S)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2C)cc1	ZINC000005956436	554498835	/nfs/dbraw/zinc/49/88/35/554498835.db2.gz	SLEOZLDFZRWZEA-ONQXJIKTSA-N	0	0	460.512	2.103	40	30		JEEBRN
CC(=O)c1c(C)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c(C#N)c1-c1cccc2ccccc21	ZINC000005956200	554498838	/nfs/dbraw/zinc/49/88/38/554498838.db2.gz	QOLXSKVAIOOLDH-IZFXNUPESA-N	0	0	480.542	2.393	40	30		JEEBRN
N#Cc1cccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)c3ccc4c(c3)OCO4)n2)c1	ZINC000008299957	554565631	/nfs/dbraw/zinc/56/56/31/554565631.db2.gz	UKDFHKHNOGMMRR-BZRIBIQUSA-N	0	0	471.473	2.121	40	30	biogenic,in-vitro	JEEBRN
COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)cc1OC	ZINC000013150535	555355968	/nfs/dbraw/zinc/35/59/68/555355968.db2.gz	MMGBSJDWUBWXBO-QFIPXVFZSA-N	0	0	479.581	2.420	40	30		JEEBRN
COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@]2(OC(c3ccccc3)=CC2=O)[C@]12OC(c1ccccc1)=CC2=O	ZINC000013779309	555618138	/nfs/dbraw/zinc/61/81/38/555618138.db2.gz	OBLAAFXTCWDHCU-LIOHBJMPSA-N	0	0	460.438	2.337	40	30		JEEBRN
CCOC(=O)C1=C(COC(=O)CO/N=C/c2ccc(OC)cc2)NC(=O)N[C@@H]1c1ccc(C)o1	ZINC000023014582	556000147	/nfs/dbraw/zinc/00/01/47/556000147.db2.gz	ZZLZPYGOFOZIAO-RTMRUCDXSA-N	0	0	471.466	2.362	40	30		JEEBRN
COc1cc(C(C)N=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc(OC)c1OC	ZINC000012555160	556040494	/nfs/dbraw/zinc/04/04/94/556040494.db2.gz	RKXMMDAOSOYDDI-HYARGMPZSA-N	0	0	494.526	2.478	40	30		JEEBRN
COCCn1c(N=NCc2ccc(OCc3ccccc3)cc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000012559321	556049965	/nfs/dbraw/zinc/04/99/65/556049965.db2.gz	PELPPZRBTBPYHQ-MFKUBSTISA-N	0	0	462.510	2.105	40	30		JEEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	ZINC000032503788	556437980	/nfs/dbraw/zinc/43/79/80/556437980.db2.gz	HAIRXSXXLQPTGQ-SQMCUVOGSA-N	0	0	474.004	2.462	40	30		JEEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc3c(c2)OCO3)cc1	ZINC000032507725	556442164	/nfs/dbraw/zinc/44/21/64/556442164.db2.gz	GDLGZSTZRLPUIF-ZZLOOYEUSA-N	0	0	474.560	2.264	40	30		JEEBRN
COc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000032507724	556442209	/nfs/dbraw/zinc/44/22/09/556442209.db2.gz	BNBVSSUDUMQXDX-JUZUYHRRSA-N	0	0	490.003	2.475	40	30		JEEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	ZINC000032507860	556442489	/nfs/dbraw/zinc/44/24/89/556442489.db2.gz	UCJDWUUJNLGVQW-DYHBWZHGSA-N	0	0	474.560	2.264	40	30		JEEBRN
COc1ccc(Cl)cc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000032634527	556455612	/nfs/dbraw/zinc/45/56/12/556455612.db2.gz	KZMVKQHUGOAEQH-JHIQSCMMSA-N	0	0	490.003	2.475	40	30		JEEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	ZINC000032634452	556455671	/nfs/dbraw/zinc/45/56/71/556455671.db2.gz	WAOBVTUMYLCWQS-NUQINZOXSA-N	0	0	457.549	2.342	40	30		JEEBRN
COc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	ZINC000032635205	556456777	/nfs/dbraw/zinc/45/67/77/556456777.db2.gz	ATASGAVSRAFSMK-VPOZQFSISA-N	0	0	499.611	2.220	40	30		JEEBRN
O=[N+]([O-])C(Br)(COS(=O)(=O)c1ccccc1)COS(=O)(=O)c1ccccc1	ZINC000068572162	569691249	/nfs/dbraw/zinc/69/12/49/569691249.db2.gz	UXDBESLILCLCSQ-UHFFFAOYSA-N	0	0	480.314	2.165	40	30		JEEBRN
O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1C=C[C@H]2[C@H]2C(N=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C[C@@H]21	ZINC000071785595	569698275	/nfs/dbraw/zinc/69/82/75/569698275.db2.gz	UVZZHCYJZWPTAK-JXNJYNFNSA-N	0	0	475.421	2.387	40	30		JEEBRN
CCOc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101309283	569791271	/nfs/dbraw/zinc/79/12/71/569791271.db2.gz	JDXMCFNPSSHJGU-PKNAGCDMSA-N	0	0	469.585	2.211	40	30		JEEBRN
COc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	ZINC000101312653	569791797	/nfs/dbraw/zinc/79/17/97/569791797.db2.gz	CNKONQACFVPFHH-CAYDIFKVSA-N	0	0	462.549	2.384	40	30		JEEBRN
Cc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C	ZINC000101318306	569793117	/nfs/dbraw/zinc/79/31/17/569793117.db2.gz	VNVHRVMSASWYPK-XNONZUHUSA-N	0	0	453.586	2.430	40	30		JEEBRN
C=CCn1c2nn(CC(=O)Nc3ccccc3C)c(=O)n2c2cc(C(=O)NCC(C)C)ccc2c1=O	ZINC000038486850	569801593	/nfs/dbraw/zinc/80/15/93/569801593.db2.gz	CRGZZQUJBCAEDF-UHFFFAOYSA-N	0	0	488.548	2.330	40	30		JEEBRN
C=CCn1c2nn(CC(=O)Nc3ccc(F)cc3)c(=O)n2c2cc(C(=O)N[C@@H](C)CC)ccc2c1=O	ZINC000038486842	569801603	/nfs/dbraw/zinc/80/16/03/569801603.db2.gz	QOBAUDNZXKMRPM-HNNXBMFYSA-N	0	0	492.511	2.303	40	30		JEEBRN
C=CCn1c2nn(CC(=O)Nc3cccc(F)c3)c(=O)n2c2cc(C(=O)N[C@@H](C)CC)ccc2c1=O	ZINC000038486846	569801618	/nfs/dbraw/zinc/80/16/18/569801618.db2.gz	ZBGAWQYIZAIQSZ-HNNXBMFYSA-N	0	0	492.511	2.303	40	30		JEEBRN
COc1ccc(C(C)N=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c(O)c1	ZINC000102952112	569829863	/nfs/dbraw/zinc/82/98/63/569829863.db2.gz	LVKINKMTZUKKLT-DEDYPNTBSA-N	0	0	450.473	2.166	40	30		JEEBRN
COCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cc(OC)c(OC)c(OC)c1	ZINC000102959774	569829961	/nfs/dbraw/zinc/82/99/61/569829961.db2.gz	UMDPELHUDIYJAR-RFUCUYDPSA-N	0	0	486.550	2.476	40	30		JEEBRN
CS(=O)(=O)O[C@H](COCc1ccccc1)[C@H](COCc1ccccc1)OS(C)(=O)=O	ZINC000104057871	569840113	/nfs/dbraw/zinc/84/01/13/569840113.db2.gz	KKTNTHUHISMHRV-BGYRXZFFSA-N	0	0	458.554	2.110	40	30		JEEBRN
COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(=O)N1CCOCC1	ZINC000207803458	569874806	/nfs/dbraw/zinc/87/48/06/569874806.db2.gz	QIJZDGNXKGOWGF-MTJSOVHGSA-N	0	0	459.415	2.195	40	30		JEEBRN
C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)s1	ZINC000222618223	569887091	/nfs/dbraw/zinc/88/70/91/569887091.db2.gz	RRLMKZIFFVVFMR-UHFFFAOYSA-N	0	0	453.615	2.313	40	30		JEEBRN
CCN1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000226816018	570038532	/nfs/dbraw/zinc/03/85/32/570038532.db2.gz	PYMYFRCCGAWFTH-HWWROYCZSA-N	0	0	467.613	2.239	40	30		JEEBRN
C=CCN1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000245229234	570055954	/nfs/dbraw/zinc/05/59/54/570055954.db2.gz	RQAHFYKLFHNCLG-VFUNWNQMSA-N	0	0	479.624	2.405	40	30		JEEBRN
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)OCC)c(OC)c2)C(=O)NC1=S	ZINC000408902269	570069287	/nfs/dbraw/zinc/06/92/87/570069287.db2.gz	GQNNIWGGLHDDGU-KPKJPENVSA-N	0	0	483.340	2.212	40	30		JEEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cccc(F)c1	ZINC000408941927	570082795	/nfs/dbraw/zinc/08/27/95/570082795.db2.gz	DEFAGURCYPOVAZ-JXTZEJCMSA-N	0	0	486.500	2.346	40	30		JEEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccccc1F	ZINC000408958252	570085092	/nfs/dbraw/zinc/08/50/92/570085092.db2.gz	VJBWRBPLKOPOKE-GSKHPKCTSA-N	0	0	486.500	2.346	40	30		JEEBRN
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OS(=O)(=O)c1ccccc1	ZINC000409069757	570117844	/nfs/dbraw/zinc/11/78/44/570117844.db2.gz	AAJRRTHOYNWKHD-UHFFFAOYSA-N	0	0	472.544	2.496	40	30		JEEBRN
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O	ZINC000409289448	570193495	/nfs/dbraw/zinc/19/34/95/570193495.db2.gz	MWQSPWPNBRFEBW-UHFFFAOYSA-N	0	0	490.270	2.131	40	30		JEEBRN
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(N)=O	ZINC000409294283	570194782	/nfs/dbraw/zinc/19/47/82/570194782.db2.gz	BBRPWIJEUNXBLE-UHFFFAOYSA-N	0	0	460.244	2.122	40	30		JEEBRN
Cc1ccc(-c2c(C#N)c(=S)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c3c2C(=O)CC(C)(C)C3)cc1	ZINC000005536881	194406535	/nfs/dbraw/zinc/40/65/35/194406535.db2.gz	LRPQGROTWAFGTD-JHVSNHCVSA-N	0	0	484.574	2.192	40	30		JEEBRN
COC(=O)[C@H]1[C@H](C(=O)OC)[C@@]2(OC(c3ccccc3)=CC2=O)[C@]12OC(c1ccccc1)=CC2=O	ZINC000008385807	194439386	/nfs/dbraw/zinc/43/93/86/194439386.db2.gz	OBLAAFXTCWDHCU-SAZLYLDSSA-N	0	0	460.438	2.337	40	30		JEEBRN
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	ZINC000012642900	195072063	/nfs/dbraw/zinc/07/20/63/195072063.db2.gz	AATCKXYDRPXXOH-XGVVWFOMSA-N	0	0	467.541	2.227	40	30		JEEBRN
C=CCOc1c(I)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC	ZINC000059139229	195392527	/nfs/dbraw/zinc/39/25/27/195392527.db2.gz	IOVMTRIUMAICDS-UHFFFAOYSA-N	0	0	472.304	2.463	40	30		JEEBRN
O=[N+]([O-])c1ccc(Cl)c(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1Cl	ZINC000059475035	195404274	/nfs/dbraw/zinc/40/42/74/195404274.db2.gz	WAJDSSZASJJTMI-SRZZPIQSSA-N	0	0	483.316	2.206	40	30		JEEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	ZINC000032504770	518826415	/nfs/dbraw/zinc/82/64/15/518826415.db2.gz	IAFQEYXDIVJJDI-MYSGOMSKSA-N	0	0	453.586	2.198	40	30		JEEBRN
C=CCn1c(=O)c2cc3c(cc2nc1N1CCN(C(=O)c2cccc(C#N)c2)CC1)OCCO3	ZINC000028556073	519158724	/nfs/dbraw/zinc/15/87/24/519158724.db2.gz	MEAIAACRLPCXNC-UHFFFAOYSA-N	0	0	457.490	2.188	40	30		JEEBRN
CCOc1cc(C=NNc2ccc(S(N)(=O)=O)cc2)cc(Br)c1OCC(=O)N(C)C	ZINC000009713756	520641613	/nfs/dbraw/zinc/64/16/13/520641613.db2.gz	YBZXSBCECDUCDA-SSDVNMTOSA-N	0	0	499.387	2.408	40	30		JEEBRN
COC(=O)c1ccc(COc2ccccc2/C=N/NC(=S)NCCN2CCOCC2)cc1	ZINC000020786456	522045324	/nfs/dbraw/zinc/04/53/24/522045324.db2.gz	CLKPRMHHJUWROV-PCLIKHOPSA-N	0	0	456.568	2.182	40	30		JEEBRN
CC[C@]1(C)NC(=O)N(N=Cc2cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)C1=O	ZINC000009468115	523601831	/nfs/dbraw/zinc/60/18/31/523601831.db2.gz	PDTIJAJUQJRGOK-GVFUYMABSA-N	0	0	487.582	2.169	40	30		JEEBRN
COc1ccc(CCn2c(NN=Cc3cccc([N+](=O)[O-])c3)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000009914352	523985759	/nfs/dbraw/zinc/98/57/59/523985759.db2.gz	LBJOVZQFCJYNJN-ZVHZXABRSA-N	0	0	477.481	2.039	40	30		JEEBRN
COc1ccc(Cl)cc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000032634526	524215967	/nfs/dbraw/zinc/21/59/67/524215967.db2.gz	KZMVKQHUGOAEQH-HLOYVEQYSA-N	0	0	490.003	2.475	40	30		JEEBRN
C[C@@]12C[C@@H](O)[C@H]3[C@](C)(C(=O)C[C@H]4[C@@]3(C)[C@H](O)CC(=O)OC4(C)C)[C@@]13O[C@H]3C(=O)O[C@@H]2c1ccoc1	ZINC000035456319	525916151	/nfs/dbraw/zinc/91/61/51/525916151.db2.gz	ITMCBHIQGZAEPX-LYKVTHEYSA-N	0	0	488.533	2.090	40	30	biogenic,in-vitro	JEEBRN
C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)ON=C1CCCC1	ZINC000005957553	554499105	/nfs/dbraw/zinc/49/91/05/554499105.db2.gz	GIHGPMYOIHAAGA-QFBILLFUSA-N	0	0	474.558	2.217	40	30		JEEBRN
COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)cc1OC	ZINC000013150533	555356036	/nfs/dbraw/zinc/35/60/36/555356036.db2.gz	MMGBSJDWUBWXBO-JOCHJYFZSA-N	0	0	479.581	2.420	40	30		JEEBRN
C=CCn1c2nnc(SCC(=O)NCC3(N4CCOCC4)CCCCC3)n2c2ccccc2c1=O	ZINC000014638739	555837143	/nfs/dbraw/zinc/83/71/43/555837143.db2.gz	YEZWBCQKQBNKRW-UHFFFAOYSA-N	0	0	496.637	2.474	40	30		JEEBRN
N#C[C@H](C(=O)NCCNC(=O)[C@@H](C#N)C(=S)Nc1ccccc1)C(=S)Nc1ccccc1	ZINC000012273687	555947517	/nfs/dbraw/zinc/94/75/17/555947517.db2.gz	NYEUCDVTOMVMAH-QZTJIDSGSA-N	0	0	464.576	2.377	40	30		JEEBRN
COc1cc(NC(=O)COC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)cc(OC)c1OC	ZINC000012888328	556124639	/nfs/dbraw/zinc/12/46/39/556124639.db2.gz	UUHKXVZEVGMDOD-ZMOGYAJESA-N	0	0	460.439	2.364	40	30		JEEBRN
COC(=O)[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1S(=O)(=O)c1ccc(C)cc1	ZINC000016958976	556189567	/nfs/dbraw/zinc/18/95/67/556189567.db2.gz	ICILFGNGVHEIRZ-VQIMIIECSA-N	0	0	453.538	2.014	40	30		JEEBRN
COC(=O)C(=O)/C(=C/NC(=S)N/N=C1/C(=O)Nc2ccccc21)C(=O)c1c(C)[nH]c2ccccc21	ZINC000017223303	556242908	/nfs/dbraw/zinc/24/29/08/556242908.db2.gz	FBUFGRLOILTEBD-RVDMUPIBSA-N	0	0	489.513	2.106	40	30		JEEBRN
COc1ccccc1C[C@@H](NC(C)=O)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	ZINC000013085108	556283226	/nfs/dbraw/zinc/28/32/26/556283226.db2.gz	ATVYXXLCBXRVJG-JOCHJYFZSA-N	0	0	463.538	2.427	40	30		JEEBRN
COc1cc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)cc(OC)c1	ZINC000019117467	556331326	/nfs/dbraw/zinc/33/13/26/556331326.db2.gz	XUPNGJIRZPOYHU-XMMPIXPASA-N	0	0	479.581	2.420	40	30		JEEBRN
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(CC#CCN1CCN(Cc3ccc4c(c3)OCO4)CC1)C2=O	ZINC000019367859	556346617	/nfs/dbraw/zinc/34/66/17/556346617.db2.gz	CLHFQRMSGDATPH-IBVKSMDESA-N	0	0	451.567	2.348	40	30		JEEBRN
CN1CCN(C(=O)C(C#N)=NNc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)CC1	ZINC000013134513	556363536	/nfs/dbraw/zinc/36/35/36/556363536.db2.gz	FPGCKHSQTJQFHC-LYBHJNIJSA-N	0	0	460.947	2.206	40	30		JEEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	ZINC000032503790	556438044	/nfs/dbraw/zinc/43/80/44/556438044.db2.gz	HAIRXSXXLQPTGQ-MYKXQOSBSA-N	0	0	474.004	2.462	40	30		JEEBRN
COc1ccc(CN2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032508389	556443119	/nfs/dbraw/zinc/44/31/19/556443119.db2.gz	CCTUMMZVYLMOIW-JLBSRVSVSA-N	0	0	483.612	2.207	40	30		JEEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	ZINC000032634806	556456225	/nfs/dbraw/zinc/45/62/25/556456225.db2.gz	BCFIUUDYQKIGFG-YQBFYPLFSA-N	0	0	461.512	2.091	40	30		JEEBRN
COc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	ZINC000032635204	556456576	/nfs/dbraw/zinc/45/65/76/556456576.db2.gz	ATASGAVSRAFSMK-IRNXGYASSA-N	0	0	499.611	2.220	40	30		JEEBRN
COc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc(OC)c1OC(C)=O	ZINC000059418373	569603317	/nfs/dbraw/zinc/60/33/17/569603317.db2.gz	DLUXQCQVFSUUPI-BUVRLJJBSA-N	0	0	485.545	2.087	40	30		JEEBRN
CCCCCCCCO[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	ZINC000072400215	569703664	/nfs/dbraw/zinc/70/36/64/569703664.db2.gz	MKWRBOCGIQFSER-CUUWFGFTSA-N	0	0	459.536	2.020	40	30		JEEBRN
Cc1ccc(CN2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101302090	569790529	/nfs/dbraw/zinc/79/05/29/569790529.db2.gz	RLLIDNPWFPWGOG-PKNAGCDMSA-N	0	0	453.586	2.117	40	30		JEEBRN
COc1ccc(CCN2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101302687	569790648	/nfs/dbraw/zinc/79/06/48/569790648.db2.gz	XQWNMAVUZPDZGB-LPDJZZSPSA-N	0	0	460.577	2.414	40	30		JEEBRN
Cc1cc(C)cc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101309471	569791257	/nfs/dbraw/zinc/79/12/57/569791257.db2.gz	RVTNUOYGEUQJLB-MYSGOMSKSA-N	0	0	453.586	2.430	40	30		JEEBRN
Cc1cccc(C)c1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101310040	569791337	/nfs/dbraw/zinc/79/13/37/569791337.db2.gz	KIMYBLBLYCFTIX-ZPYMSXFVSA-N	0	0	453.586	2.430	40	30		JEEBRN
Cc1cccc(C)c1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101310042	569791393	/nfs/dbraw/zinc/79/13/93/569791393.db2.gz	KIMYBLBLYCFTIX-MJXADZCFSA-N	0	0	453.586	2.430	40	30		JEEBRN
CCN1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101315088	569792619	/nfs/dbraw/zinc/79/26/19/569792619.db2.gz	PYMYFRCCGAWFTH-GHQWAJHESA-N	0	0	467.613	2.239	40	30		JEEBRN
O=C(COc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1Br)N1CCOCC1	ZINC000107849907	569857653	/nfs/dbraw/zinc/85/76/53/569857653.db2.gz	FYMOSMVLBDUUBI-UFFVCSGVSA-N	0	0	464.276	2.436	40	30		JEEBRN
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	ZINC000118912460	569862848	/nfs/dbraw/zinc/86/28/48/569862848.db2.gz	FEBLZLNTKCEFIT-XSGXPRRXSA-N	0	0	452.494	2.367	40	30		JEEBRN
C#CCOc1c(Br)cc(C=C2C(=O)NC(=S)N(C)C2=O)cc1Br	ZINC000408915469	570075224	/nfs/dbraw/zinc/07/52/24/570075224.db2.gz	VSTNREBLIPOYBE-WEVVVXLNSA-N	0	0	458.131	2.480	40	30		JEEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccccc1	ZINC000408955280	570084849	/nfs/dbraw/zinc/08/48/49/570084849.db2.gz	QHRMVUBRMGDVCY-IVWHYVCYSA-N	0	0	468.510	2.207	40	30		JEEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(OC)cc1	ZINC000408959051	570085236	/nfs/dbraw/zinc/08/52/36/570085236.db2.gz	YDEHJNWVMWSLHD-LUHBCCLNSA-N	0	0	498.536	2.216	40	30		JEEBRN
COCc1cc(C)nc(N=NCc2ccc(OCC(=O)N3CCOCC3)c(OC)c2)c1C#N	ZINC000409019247	570102450	/nfs/dbraw/zinc/10/24/50/570102450.db2.gz	IMMTZSCXIIRHPW-MXAYSNPKSA-N	0	0	453.499	2.100	40	30		JEEBRN
O=C(COc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1)N1CCOCC1	ZINC000409020336	570102747	/nfs/dbraw/zinc/10/27/47/570102747.db2.gz	OBSLKQURQDDNNH-DHRITJCHSA-N	0	0	452.536	2.457	40	30		JEEBRN
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OS(=O)(=O)c1ccccc1	ZINC000409072356	570118828	/nfs/dbraw/zinc/11/88/28/570118828.db2.gz	BVFPRELMIRCHNY-UHFFFAOYSA-N	0	0	458.517	2.106	40	30		JEEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c([N+](=O)[O-])c1	ZINC000409276426	570189955	/nfs/dbraw/zinc/18/99/55/570189955.db2.gz	QZQMEDXDXDLTPO-UHFFFAOYSA-N	0	0	474.271	2.376	40	30		JEEBRN
COC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)CN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000004824840	194401428	/nfs/dbraw/zinc/40/14/28/194401428.db2.gz	GGDHRBZBKSCHGZ-KSSFIOAISA-N	0	0	465.440	2.337	40	30		JEEBRN
CO[C@H]1OC[C@@H](OC(C)=O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	ZINC000004919071	194401596	/nfs/dbraw/zinc/40/15/96/194401596.db2.gz	HOIPUGLPGISLIL-VMBXEPDQSA-N	0	0	464.492	2.229	40	30		JEEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	ZINC000032634212	518823101	/nfs/dbraw/zinc/82/31/01/518823101.db2.gz	LQPYTFKBYWGHJZ-GTBJWYNWSA-N	0	0	459.977	2.466	40	30		JEEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	ZINC000032634808	518826004	/nfs/dbraw/zinc/82/60/04/518826004.db2.gz	HJEIWVXRHYNIPU-DNRSRTTPSA-N	0	0	475.539	2.481	40	30		JEEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	ZINC000032634176	518826605	/nfs/dbraw/zinc/82/66/05/518826605.db2.gz	LQALMGXUOHXORD-YRUMVWCYSA-N	0	0	457.549	2.342	40	30		JEEBRN
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000010003343	519214426	/nfs/dbraw/zinc/21/44/26/519214426.db2.gz	FFSKFJIHKWOBTJ-UHFFFAOYSA-N	0	0	464.345	2.113	40	30		JEEBRN
C=CCn1c2nn(CC(=O)Nc3ccc(F)cc3)c(=O)n2c2cc(C(=O)N[C@H](C)CC)ccc2c1=O	ZINC000038486841	519272621	/nfs/dbraw/zinc/27/26/21/519272621.db2.gz	QOBAUDNZXKMRPM-OAHLLOKOSA-N	0	0	492.511	2.303	40	30		JEEBRN
CC(=O)/N=C1\N(C)/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N1/C=C1\C(=O)Oc2ccccc2C1=O	ZINC000005853905	519355389	/nfs/dbraw/zinc/35/53/89/519355389.db2.gz	MRRANXGACBMQEC-BEPFPOEDSA-N	0	0	460.402	2.298	40	30		JEEBRN
CCOc1cccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1O	ZINC000009137201	521316797	/nfs/dbraw/zinc/31/67/97/521316797.db2.gz	CQWLDRJFAHEOCB-DEDYPNTBSA-N	0	0	450.473	2.166	40	30		JEEBRN
CN(C)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032502823	522216728	/nfs/dbraw/zinc/21/67/28/522216728.db2.gz	OWZFIVQBUZUXBP-ZKACAFABSA-N	0	0	482.628	2.269	40	30		JEEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000020561781	523970795	/nfs/dbraw/zinc/97/07/95/523970795.db2.gz	LHCKTGMCVTXVKC-FOPRYUNUSA-N	0	0	457.479	2.218	40	30		JEEBRN
COc1ccc(CCn2c([N-][NH+]=Cc3ccc(N(C)C)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000009914344	523986501	/nfs/dbraw/zinc/98/65/01/523986501.db2.gz	KFGKBTHWOKWZIH-WGOQTCKBSA-N	0	0	475.553	2.197	40	30		JEEBRN
N=C(N)NS(=O)(=O)c1ccc(NC=C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)cc1	ZINC000005385079	526818297	/nfs/dbraw/zinc/81/82/97/526818297.db2.gz	HCJNOYDOQYGIGZ-CVKSISIWSA-N	0	0	476.518	2.172	40	30		JEEBRN
CN(Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=S)Nc2cccc(C#N)c2)nn1)Cc1ccccc1	ZINC000005396088	554489801	/nfs/dbraw/zinc/48/98/01/554489801.db2.gz	OOZHJUKZMOALTM-CJRSTVEYSA-N	0	0	489.605	2.476	40	30	biogenic,in-vitro	JEEBRN
COc1ccc(/N=N/c2c(C)c(C#N)c(=S)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2C)cc1	ZINC000005956437	554498857	/nfs/dbraw/zinc/49/88/57/554498857.db2.gz	SLEOZLDFZRWZEA-REXSUWBRSA-N	0	0	460.512	2.103	40	30		JEEBRN
CN(C)c1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3cccc(C#N)c3)n2)cc1	ZINC000008253906	554564292	/nfs/dbraw/zinc/56/42/92/554564292.db2.gz	SAEHIBYGDQRYCM-CJRSTVEYSA-N	0	0	470.533	2.458	40	30	biogenic,in-vitro	JEEBRN
COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2(OC(c3ccccc3)=CC2=O)[C@]12OC(c1ccccc1)=CC2=O	ZINC000008385808	554568906	/nfs/dbraw/zinc/56/89/06/554568906.db2.gz	OBLAAFXTCWDHCU-CNXCYTMISA-N	0	0	460.438	2.337	40	30		JEEBRN
CCOc1ccc2nc(NCCCNC(=S)NCCCN3CCOCC3)c(C#N)cc2c1	ZINC000020151321	555668211	/nfs/dbraw/zinc/66/82/11/555668211.db2.gz	JGSHIHUZVQKSFQ-UHFFFAOYSA-N	0	0	456.616	2.494	40	30		JEEBRN
Cc1ccccc1-n1c(=O)/c(=C\c2ccc(OC(F)F)cc2)s/c1=C(/C#N)C(=O)N1CCOCC1	ZINC000012565038	556061437	/nfs/dbraw/zinc/06/14/37/556061437.db2.gz	APRDSBBXVZLYLT-TVDLNIMFSA-N	0	0	497.523	2.171	40	30		JEEBRN
CC(=O)/N=C1\N(C)/C(=C\c2ccc(NC(C)=O)cc2)C(=O)N1/C=C1\C(=O)Oc2ccccc2C1=O	ZINC000031852870	556409016	/nfs/dbraw/zinc/40/90/16/556409016.db2.gz	NLHYKSVARBVTRF-OQTKLTTDSA-N	0	0	472.457	2.348	40	30		JEEBRN
C=CCN1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000032504457	556438916	/nfs/dbraw/zinc/43/89/16/556438916.db2.gz	RQAHFYKLFHNCLG-KHMGFWSMSA-N	0	0	479.624	2.405	40	30		JEEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	ZINC000032504774	556438940	/nfs/dbraw/zinc/43/89/40/556438940.db2.gz	IAFQEYXDIVJJDI-PKNAGCDMSA-N	0	0	453.586	2.198	40	30		JEEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	ZINC000032507351	556441193	/nfs/dbraw/zinc/44/11/93/556441193.db2.gz	LZBRSRBGQBKBTB-CCPSXUOJSA-N	0	0	471.576	2.338	40	30		JEEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	ZINC000032507854	556442478	/nfs/dbraw/zinc/44/24/78/556442478.db2.gz	UCJDWUUJNLGVQW-LSKMWDRESA-N	0	0	474.560	2.264	40	30		JEEBRN
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	ZINC000033702529	569631043	/nfs/dbraw/zinc/63/10/43/569631043.db2.gz	ZTBGTYNKSASNMX-INIZCTEOSA-N	0	0	488.595	2.432	40	30		JEEBRN
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	ZINC000033940003	569639305	/nfs/dbraw/zinc/63/93/05/569639305.db2.gz	AATCKXYDRPXXOH-IPPNUHETSA-N	0	0	467.541	2.227	40	30		JEEBRN
CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C/c3cccc(C)c3)c(=O)n2-c2ccc(F)cc2)CC1	ZINC000097993600	569748836	/nfs/dbraw/zinc/74/88/36/569748836.db2.gz	CWTSCZOZEHENIZ-JIPKOMPFSA-N	0	0	476.577	2.014	40	30		JEEBRN
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OS(C)(=O)=O	ZINC000037246203	569781817	/nfs/dbraw/zinc/78/18/17/569781817.db2.gz	RDVGKWGTBCVDOA-RVEDGADZSA-N	0	0	464.492	2.042	40	30		JEEBRN
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OS(C)(=O)=O	ZINC000037246205	569781823	/nfs/dbraw/zinc/78/18/23/569781823.db2.gz	RDVGKWGTBCVDOA-BHNQRHOYSA-N	0	0	464.492	2.042	40	30		JEEBRN
Cc1cccc(C)c1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101310041	569791385	/nfs/dbraw/zinc/79/13/85/569791385.db2.gz	KIMYBLBLYCFTIX-WOQXAFNFSA-N	0	0	453.586	2.430	40	30		JEEBRN
Cc1cc(C)c(C)c(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)c1C	ZINC000102612494	569814549	/nfs/dbraw/zinc/81/45/49/569814549.db2.gz	NCQREQTZXWVHTB-OQICMLARSA-N	0	0	456.564	2.465	40	30		JEEBRN
COCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(N2CCOCC2)cc1	ZINC000102959734	569829930	/nfs/dbraw/zinc/82/99/30/569829930.db2.gz	CSEAQAAFNGPQEE-NCCOVYSXSA-N	0	0	481.578	2.287	40	30		JEEBRN
N#CCCCCC12c3c(O)n(-c4ccccc4)c(O)c3ON1Oc1c(O)n(-c3ccccc3)c(O)c12	ZINC000104302526	569845038	/nfs/dbraw/zinc/84/50/38/569845038.db2.gz	UPTACKWVJNZJIM-CNNMYXRSSA-N	0	0	486.484	2.118	40	30		JEEBRN
COC(C/N=C/[C@]12CC[C@@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O)OC	ZINC000118920726	569863557	/nfs/dbraw/zinc/86/35/57/569863557.db2.gz	XWFDREYZNGAQBP-FSSKVLEISA-N	0	0	491.625	2.389	40	30		JEEBRN
C#CCOc1c(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Br)cc1OC	ZINC000214694347	569876920	/nfs/dbraw/zinc/87/69/20/569876920.db2.gz	OVISWPLQYGWQOZ-MHWRWJLKSA-N	0	0	495.351	2.365	40	30		JEEBRN
COc1ccc(C=NNc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1[N+](=O)[O-]	ZINC000408730336	570028891	/nfs/dbraw/zinc/02/88/91/570028891.db2.gz	FTHSHXVSQWYTFO-HMAPJEAMSA-N	0	0	450.459	2.237	40	30		JEEBRN
COc1cc(/C=N/NC(N)=S)cc(Br)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000408762386	570037089	/nfs/dbraw/zinc/03/70/89/570037089.db2.gz	OKBSHOAHWHWACS-QGMBQPNBSA-N	0	0	489.329	2.301	40	30		JEEBRN
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Br)c2)C(=O)NC1=S	ZINC000408903625	570070119	/nfs/dbraw/zinc/07/01/19/570070119.db2.gz	UWMCMIIYZNZWIX-BJMVGYQFSA-N	0	0	473.732	2.467	40	30		JEEBRN
COc1cc(/C=N/NC(N)=S)cc(Cl)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1	ZINC000408923561	570078009	/nfs/dbraw/zinc/07/80/09/570078009.db2.gz	JNWSMVDEQWVENF-AWQFTUOYSA-N	0	0	456.933	2.242	40	30		JEEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(C)o1	ZINC000408957529	570085161	/nfs/dbraw/zinc/08/51/61/570085161.db2.gz	TXPWQOVACQKZNU-VNFKXGFSSA-N	0	0	472.498	2.109	40	30		JEEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(C)o1	ZINC000408957526	570085167	/nfs/dbraw/zinc/08/51/67/570085167.db2.gz	TXPWQOVACQKZNU-PQHGJFDPSA-N	0	0	472.498	2.109	40	30		JEEBRN