smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CC[C@H](OC(C)=O)[C@@]2(C)CO[C@H](OC(C)=O)[C@H]21)COC3=O	ZINC000039596461	291329545	/nfs/dbraw/zinc/32/95/45/291329545.db2.gz	FCLJXTKZNMUCAS-FKBPKVMUSA-N	0	0	446.496	2.339	1	30	biogenic,in-vitro	IEEFRN
C=C(C)C(=O)O[C@H]1C/C(C)=C\[C@@H](OC(C)=O)C[C@@](C)(O)/C=C2/OC(=O)C(COC(C)=O)=C21	ZINC000140188571	560045213	/nfs/dbraw/zinc/04/52/13/560045213.db2.gz	SBZYIOCHWBZFIG-FZUPFVKXSA-N	0	0	448.468	2.198	1	30	biogenic	IEEFRN
C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@H]12	ZINC000008035799	562949095	/nfs/dbraw/zinc/94/90/95/562949095.db2.gz	JDZDAICZQBFFBZ-ROJZGVPDSA-N	0	0	446.450	2.008	1	30		IEEFRN
CC(=O)Nc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCCO)cc1	ZINC000009612905	562974149	/nfs/dbraw/zinc/97/41/49/562974149.db2.gz	FVXDZOJIFLOQFR-SFHVURJKSA-N	0	0	425.470	2.031	3	30		IEEFRN
CCCCCC(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1	ZINC000013478644	562989209	/nfs/dbraw/zinc/98/92/09/562989209.db2.gz	FERHLTXDCGFPRD-GCJKJVERSA-N	0	0	425.489	2.068	3	30		IEEFRN
C#CCN1CCC(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)(C(=O)NO)CC1	ZINC000013674618	563000386	/nfs/dbraw/zinc/00/03/86/563000386.db2.gz	PRJCFROAJDAXAD-UHFFFAOYSA-N	0	0	428.510	2.473	1	30		IEEFRN
COc1cc2nc(N3CCN(C(=O)[C@H]4O[C@@H]4c4ccccc4)CC3)nc(N)c2cc1OC	ZINC000025963667	563027705	/nfs/dbraw/zinc/02/77/05/563027705.db2.gz	HCCHLOLDFKYQCN-UXHICEINSA-N	0	0	435.484	2.018	1	30		IEEFRN
O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3cccc(Cl)c3)cc2)CCOCC1	ZINC000027076977	563038980	/nfs/dbraw/zinc/03/89/80/563038980.db2.gz	BFMSCDGDXHTNEA-UHFFFAOYSA-N	0	0	426.878	2.465	1	30		IEEFRN
CCc1ccc2c(C=NNC3=NCCN3)c3ccccc3c(C=NNC3=NCCN3)c2c1	ZINC000027561564	563044332	/nfs/dbraw/zinc/04/43/32/563044332.db2.gz	NRUBXHPZMAICNE-VMTVTTGYSA-N	0	0	426.528	2.321	1	30		IEEFRN
COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@H]2CCC(=O)[C@@]2(C)C[C@H]1C(=O)OC	ZINC000028011710	563049690	/nfs/dbraw/zinc/04/96/90/563049690.db2.gz	ZECFBQSMEPCVGW-MVLXMJOZSA-N	0	0	428.437	2.394	1	30		IEEFRN
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/C=C/c1ccccc1)CC(=O)NO	ZINC000028825780	563066354	/nfs/dbraw/zinc/06/63/54/563066354.db2.gz	FNYMWMSAYUTPPB-IJULCPIYSA-N	0	0	446.507	2.477	1	30		IEEFRN
C#CCN1C[C@@H](NC(=O)c2ccc(Cc3c(C)[nH]c4ccccc43)cc2)[C@@H](C(=O)NO)C1	ZINC000029127447	563074969	/nfs/dbraw/zinc/07/49/69/563074969.db2.gz	UCBHULDBBSNWOP-JTHBVZDNSA-N	0	0	430.508	2.236	1	30		IEEFRN
CN1C(=O)N(C[C@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C(=O)C1(C)C	ZINC000029338037	563078283	/nfs/dbraw/zinc/07/82/83/563078283.db2.gz	MIXVCULNWAELJE-LJQANCHMSA-N	0	0	436.468	2.493	1	30		IEEFRN
CN1C(=O)N(C[C@@H](COc2cccc(-c3ccc(C#N)cc3)c2)N(O)C=O)C(=O)C1(C)C	ZINC000029341085	563078436	/nfs/dbraw/zinc/07/84/36/563078436.db2.gz	OTHBKTUWXHXMSY-IBGZPJMESA-N	0	0	436.468	2.493	1	30		IEEFRN
C=CCOc1ccc([C@H]2[C@@H](C(=O)OCC)[C@@](C)(O)CC(=O)[C@H]2C(=O)OCC)cc1OC	ZINC000031870667	563083639	/nfs/dbraw/zinc/08/36/39/563083639.db2.gz	CRRWQWUFWSNPQG-UGTOYMOASA-N	0	0	434.485	2.426	1	30		IEEFRN
C[C@@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(S(=O)(=O)c2ccccc2)cc1	ZINC000034802759	563087706	/nfs/dbraw/zinc/08/77/06/563087706.db2.gz	MYGNBWZSSLKQBB-LBPRGKRZSA-N	0	0	432.527	2.099	1	30		IEEFRN
CN(O)C(=O)c1cc2c(CN3CCC[C@H]3C(N)=O)cn(Cc3ccc(F)cc3)c2cn1	ZINC000035997754	563090593	/nfs/dbraw/zinc/09/05/93/563090593.db2.gz	XGYYVDZJWSDWDE-IBGZPJMESA-N	0	0	425.464	2.135	1	30	investigational	IEEFRN
CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NCc3ccccc3)n2)cc1	ZINC000038151264	563096649	/nfs/dbraw/zinc/09/66/49/563096649.db2.gz	VAJRHRUFUYYXBH-UHFFFAOYSA-N	0	0	435.509	2.481	1	30		IEEFRN
Cc1c(N2C(=O)C(C)(C)N(CCCS(N)(=O)=O)C2=S)ccc(C#N)c1C(F)(F)F	ZINC000038269419	563097352	/nfs/dbraw/zinc/09/73/52/563097352.db2.gz	LZPRUZAMSHSECE-UHFFFAOYSA-N	0	0	448.492	2.276	1	30		IEEFRN
CCCNC(=O)NCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCCC3)O2)nn1	ZINC000040412517	563101865	/nfs/dbraw/zinc/10/18/65/563101865.db2.gz	DDAZZKFYFUCXEW-RMVXJAJNSA-N	0	0	444.580	2.096	1	30		IEEFRN
N#Cc1ccc(CN2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	ZINC000040556659	563104601	/nfs/dbraw/zinc/10/46/01/563104601.db2.gz	ARVJBLPDLBXEOT-QHCPKHFHSA-N	0	0	438.482	2.134	1	30		IEEFRN
Cn1cc(-c2cccc(C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)cn1	ZINC000043120206	563118832	/nfs/dbraw/zinc/11/88/32/563118832.db2.gz	MNHLKDOPYXSVAC-IBGZPJMESA-N	0	0	447.543	2.099	1	30		IEEFRN
CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)C[C@]1(C)[NH3+]	ZINC000045298691	563128850	/nfs/dbraw/zinc/12/88/50/563128850.db2.gz	VNTUIVLTGQIMBU-FQOPDIHJSA-N	0	0	440.422	2.267	1	30		IEEFRN
CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2C(C)=O)C[C@]1(C)[NH3+]	ZINC000045298452	563128866	/nfs/dbraw/zinc/12/88/66/563128866.db2.gz	JTZXNGAOLFZNPH-TYGBLEFESA-N	0	0	444.463	2.306	1	30		IEEFRN
O=C(NO)c1cnc(N2CCN([C@H](/C=C/c3ccc(-c4ccccc4)cc3)CO)CC2)nc1	ZINC000045375346	563133718	/nfs/dbraw/zinc/13/37/18/563133718.db2.gz	YNDXKTMBUARZGX-OXHGWOFKSA-N	0	0	445.523	2.459	1	30		IEEFRN
C#CCN(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)NCc2cccnc2)cc1	ZINC000072109990	563163346	/nfs/dbraw/zinc/16/33/46/563163346.db2.gz	VVCIVKBXTMYDPD-UHFFFAOYSA-N	0	0	427.468	2.352	1	30		IEEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]1(C)[C@H](C[C@@H]3OC(C)=O)C(C)(C)[C@@H](OC(C)=O)C[C@@H]1O	ZINC000040420905	291329521	/nfs/dbraw/zinc/32/95/21/291329521.db2.gz	MSSKMHWUFIWCPL-FHDAQICNSA-N	0	0	434.529	2.179	1	30	biogenic,in-vitro	IEEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]1(C)[C@H]([C@@H](O)C3)C(C)(C)[C@@H](OC(C)=O)C[C@@H]1O	ZINC000028638851	291329726	/nfs/dbraw/zinc/32/97/26/291329726.db2.gz	ZMYDEPIDSFWDLQ-AZPRSEESSA-N	0	0	434.529	2.179	1	30	biogenic,in-vitro	IEEFRN
CC(=O)OCC(=O)[C@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	ZINC000118916722	519755399	/nfs/dbraw/zinc/75/53/99/519755399.db2.gz	AKUJBENLRBOFTD-GPAPCHEHSA-N	0	0	434.504	2.467	1	30		IEEFRN
Cc1ccc(NC(=O)[C@@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)/C2=N\NC(N)=S)cc1C	ZINC000102969756	557311086	/nfs/dbraw/zinc/31/10/86/557311086.db2.gz	ZVYPPMGYVRQINL-ATAOFQGQSA-N	0	0	437.525	2.238	1	30		IEEFRN
C=CCOc1ccc([C@@H]2c3c([nH][nH]c3=O)C[C@@](O)(OCC)[C@@H]2C(=O)OCC)cc1OC	ZINC000005543777	562944134	/nfs/dbraw/zinc/94/41/34/562944134.db2.gz	SNBPENMFILLKFM-ZWCUEREDSA-N	0	0	432.473	2.281	1	30		IEEFRN
CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@H]12	ZINC000008035795	562949098	/nfs/dbraw/zinc/94/90/98/562949098.db2.gz	IQJRRHANLCJZMZ-VDXBAODUSA-N	0	0	436.455	2.251	1	30		IEEFRN
COc1ccccc1CNC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1	ZINC000009529863	562972951	/nfs/dbraw/zinc/97/29/51/562972951.db2.gz	QHZFQSJSYNCYIO-FUHWJXTLSA-N	0	0	431.539	2.115	3	30		IEEFRN
O=C(NO)[C@H]1CCCCN1S(=O)(=O)N1CC=C(c2ccc(Br)cc2)CC1	ZINC000013587222	562995526	/nfs/dbraw/zinc/99/55/26/562995526.db2.gz	DESQEDCHHNEBHG-MRXNPFEDSA-N	0	0	444.351	2.143	1	30		IEEFRN
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(C#N)cc1)C(=O)NO)C(C)(C)C	ZINC000013802333	563007970	/nfs/dbraw/zinc/00/79/70/563007970.db2.gz	LDFJGSZPKVRXOC-FGTMMUONSA-N	0	0	448.589	2.464	1	30		IEEFRN
C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc2cccnc21	ZINC000013840117	563012317	/nfs/dbraw/zinc/01/23/17/563012317.db2.gz	QOHQCFPXXORJID-ZDUSSCGKSA-N	0	0	430.442	2.228	1	30		IEEFRN
COC(=O)c1ccccc1NC(=O)COC(=O)CO/N=C(\C)c1ccc2c(c1)OCO2	ZINC000015934914	563018500	/nfs/dbraw/zinc/01/85/00/563018500.db2.gz	VLWJIRPSWLIDCV-YDZHTSKRSA-N	0	0	428.397	2.124	3	30		IEEFRN
N#CC(=C(NNC(N)=S)C(NNC(N)=S)=C(C#N)c1ccccc1)c1ccccc1	ZINC000017197163	563021573	/nfs/dbraw/zinc/02/15/73/563021573.db2.gz	YHSIOISZLFPZGH-KHFZXMDKSA-N	0	0	434.554	2.391	1	30		IEEFRN
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)OC)[C@@H](C)OCc1ccccc1	ZINC000027324623	563041544	/nfs/dbraw/zinc/04/15/44/563041544.db2.gz	MBNSXGLWMMYBCN-LBKNJMOBSA-N	0	0	438.590	2.346	1	30		IEEFRN
CC(C)(C)O/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1	ZINC000027618063	563044420	/nfs/dbraw/zinc/04/44/20/563044420.db2.gz	BUOKQWSUTKFXOW-NLKUQUHMSA-N	0	0	448.501	2.313	1	30		IEEFRN
Cc1ccc(COc2ccc(S(=O)(=O)N3C[C@H](O)CC(C)(C)[C@@H]3C(=O)NO)cc2)cc1	ZINC000028467538	563055388	/nfs/dbraw/zinc/05/53/88/563055388.db2.gz	ZXORTEVXPYNWIB-XLIONFOSSA-N	0	0	448.541	2.230	1	30		IEEFRN
COc1cc2c(cc1OC)[C@@H](C(C)(C)C)N(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2	ZINC000028472586	563055551	/nfs/dbraw/zinc/05/55/51/563055551.db2.gz	ZSJKSZUPBSMUPV-ZJBJCVSYSA-N	0	0	442.560	2.408	1	30		IEEFRN
CN1CCc2c(sc3ncn(CCN4CCN(c5ccccc5C#N)CC4)c(=O)c32)C1	ZINC000028529982	563057454	/nfs/dbraw/zinc/05/74/54/563057454.db2.gz	FREWUHPTJYJHEV-UHFFFAOYSA-N	0	0	434.569	2.140	1	30		IEEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C(C)C)C(=O)[C@H](C)CCC[C@](C)(O)[C@@H]2OC(=O)C(C)C	ZINC000028642811	563060535	/nfs/dbraw/zinc/06/05/35/563060535.db2.gz	IDYIWKGLGJZZOR-JLTTZLCZSA-N	0	0	438.517	2.360	1	30		IEEFRN
CCCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC[C@H]1[NH2+]C	ZINC000028708577	563062292	/nfs/dbraw/zinc/06/22/92/563062292.db2.gz	CXULGLPKOPONBR-GUTJXLKISA-N	0	0	431.468	2.149	1	30		IEEFRN
O=C1c2cccc(OS(=O)(=O)c3cccc4cccnc43)c2C(=O)C(N2CC2)=C1N1CC1	ZINC000029248382	563077327	/nfs/dbraw/zinc/07/73/27/563077327.db2.gz	IQXFOMKPEUEUPG-UHFFFAOYSA-N	0	0	447.472	2.224	1	30		IEEFRN
CC(C)CO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@H]12	ZINC000034148851	563085621	/nfs/dbraw/zinc/08/56/21/563085621.db2.gz	IQJRRHANLCJZMZ-IJBPNXEISA-N	0	0	436.455	2.251	1	30		IEEFRN
O=C[C@@H](Cc1ccccc1)NC(=O)[C@H]1CSCN1S(=O)(=O)c1ccc(Cl)cc1	ZINC000036287420	563092598	/nfs/dbraw/zinc/09/25/98/563092598.db2.gz	UNNLCIZRMQCDOZ-SJLPKXTDSA-N	0	0	438.958	2.330	1	30		IEEFRN
C=CCNC(=O)c1c(CS(=O)(=O)c2ccccc2)noc1C(=O)NCc1ccccc1	ZINC000036384174	563094313	/nfs/dbraw/zinc/09/43/13/563094313.db2.gz	SWKZSHVJTYJPON-UHFFFAOYSA-N	0	0	439.493	2.494	3	30		IEEFRN
N#Cc1ccc([C@H](c2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1	ZINC000040410917	563101666	/nfs/dbraw/zinc/10/16/66/563101666.db2.gz	SGRBZPZPWNVVPZ-MRXNPFEDSA-N	0	0	434.275	2.132	1	30		IEEFRN
CCCNC(=O)NCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N(CC)CC)O2)nn1	ZINC000040933698	563112219	/nfs/dbraw/zinc/11/22/19/563112219.db2.gz	KUVKNZCEKPEPGV-RMVXJAJNSA-N	0	0	446.596	2.342	1	30		IEEFRN
NC1=CC(=O)c2ccc(-c3nc(C(=O)OCCO)cc4c5ccccc5[nH]c43)nc2C1=O	ZINC000040975161	563115192	/nfs/dbraw/zinc/11/51/92/563115192.db2.gz	CZOSRJQATJYCOK-UHFFFAOYSA-N	0	0	428.404	2.149	1	30		IEEFRN
CCCCCCCCCCC#Cc1cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c(=O)nc2o1	ZINC000044052862	563121538	/nfs/dbraw/zinc/12/15/38/563121538.db2.gz	OKECKHKDEWUXRR-XWSHUIEDSA-N	0	0	432.517	2.483	1	30		IEEFRN
CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccc(C#N)cc3)CO[C@@H]21	ZINC000045253690	563126936	/nfs/dbraw/zinc/12/69/36/563126936.db2.gz	HULSAWYOVHFNKH-PLACYPQZSA-N	0	0	437.404	2.032	1	30		IEEFRN
Cc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2F)c1	ZINC000049034815	563136232	/nfs/dbraw/zinc/13/62/32/563136232.db2.gz	LVVBHCHMLUHZFA-UHFFFAOYSA-N	0	0	439.422	2.375	1	30		IEEFRN
CCC(=O)N1C[C@]2(C)O[C@](C)(C1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12	ZINC000058502022	563143706	/nfs/dbraw/zinc/14/37/06/563143706.db2.gz	CKQWOVZXFONCOW-NFQUHZNNSA-N	0	0	435.402	2.482	1	30		IEEFRN
C=CCN1c2ccccc2[C@@]23CCC(=O)N(CC=C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13	ZINC000066123316	563159369	/nfs/dbraw/zinc/15/93/69/563159369.db2.gz	CJIFBHFOGAAMJL-GBXCKJPGSA-N	0	0	435.480	2.120	1	30		IEEFRN
COc1ccc(C2=NO[C@]3(C2)C(=O)O[C@@H]2[C@H]3CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]23C)cc1OC	ZINC000072178024	563166208	/nfs/dbraw/zinc/16/62/08/563166208.db2.gz	QGKQWIHYHJBOAW-YWLUECFMSA-N	0	0	441.480	2.415	1	30		IEEFRN
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4cccnc4s3)CC2)CC1	ZINC000084704070	563176597	/nfs/dbraw/zinc/17/65/97/563176597.db2.gz	WIKIUJMLESFHCO-HZPDHXFCSA-N	0	0	438.557	2.319	1	30		IEEFRN
CC=C(C)C(=O)C[C@@H]1C2=CC(=O)[C@](C)(OC(C)=O)C(=O)C2=CO[C@]12O[C@@H](C)CC[C@H]2O	ZINC000084723727	563178008	/nfs/dbraw/zinc/17/80/08/563178008.db2.gz	JKRPQALLNGSXLZ-YDSHIMNSSA-N	0	0	432.469	2.098	1	30		IEEFRN
CC(C)CS(=O)(=O)C[C@@H](NC(=O)c1ccc(-c2ccccc2)s1)C(=O)NCC#N	ZINC000095577187	563186199	/nfs/dbraw/zinc/18/61/99/563186199.db2.gz	ZBQDQDIFGSIQNP-MRXNPFEDSA-N	0	0	433.555	2.224	1	30		IEEFRN
COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)c1	ZINC000095583465	563188307	/nfs/dbraw/zinc/18/83/07/563188307.db2.gz	ZIYQBTVQWQURSW-LJQANCHMSA-N	0	0	430.512	2.314	1	30		IEEFRN
N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@@H](O)C3)n2)CC1	ZINC000096173492	563195862	/nfs/dbraw/zinc/19/58/62/563195862.db2.gz	VGGGGLJNKBHGSZ-ZWKOTPCHSA-N	0	0	445.527	2.308	1	30		IEEFRN
N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@@H]3CC[C@@H](O)C3)n2)CC1	ZINC000096173495	563195989	/nfs/dbraw/zinc/19/59/89/563195989.db2.gz	VGGGGLJNKBHGSZ-QZTJIDSGSA-N	0	0	445.527	2.308	1	30		IEEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)C[C@H](O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@H](O)C3	ZINC000033833874	291329718	/nfs/dbraw/zinc/32/97/18/291329718.db2.gz	QIVPXCIOMAEZGZ-VDECADCXSA-N	0	0	434.529	2.179	1	30	biogenic,in-vitro	IEEFRN
CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	ZINC000031392787	556523327	/nfs/dbraw/zinc/52/33/27/556523327.db2.gz	AKUJBENLRBOFTD-OJTUXORKSA-N	0	0	434.504	2.467	1	30		IEEFRN
NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(C#CC3(O)CCCCC3)cc2)cc1	ZINC000001221342	562920980	/nfs/dbraw/zinc/92/09/80/562920980.db2.gz	CEWRHOSGVUWVRV-UHFFFAOYSA-N	0	0	426.538	2.353	3	30		IEEFRN
COc1ccccc1CNC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1	ZINC000002958874	562931174	/nfs/dbraw/zinc/93/11/74/562931174.db2.gz	QHZFQSJSYNCYIO-SJLPKXTDSA-N	0	0	431.539	2.115	3	30		IEEFRN
COc1ccccc1CNC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1	ZINC000002958876	562931181	/nfs/dbraw/zinc/93/11/81/562931181.db2.gz	QHZFQSJSYNCYIO-AEFFLSMTSA-N	0	0	431.539	2.115	3	30		IEEFRN
Cc1ccccc1COC[C@@H](C#N)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1	ZINC000013492538	562990595	/nfs/dbraw/zinc/99/05/95/562990595.db2.gz	PRFQOWOHTDLADO-UXHICEINSA-N	0	0	430.549	2.367	1	30		IEEFRN
O=C1CNCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(CCCS1(=O)=O)N2	ZINC000013580035	562994490	/nfs/dbraw/zinc/99/44/90/562994490.db2.gz	FEAGUALNKLIJCJ-HNNXBMFYSA-N	0	0	427.295	2.122	1	30		IEEFRN
CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1	ZINC000013586043	562995105	/nfs/dbraw/zinc/99/51/05/562995105.db2.gz	KRJQQXQOPZJOSC-UHFFFAOYSA-N	0	0	442.537	2.403	1	30		IEEFRN
CC1=CC=CN2C(=O)C(=CC3SC(=S)NC3=O)C(=NCCCN3CCOCC3)N=C12	ZINC000013638973	562998442	/nfs/dbraw/zinc/99/84/42/562998442.db2.gz	CMHQEIAKIOUHDD-NUOPWSFOSA-N	0	0	445.570	2.356	1	30		IEEFRN
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCC(Cl)(Cl)Cl	ZINC000013650618	562999052	/nfs/dbraw/zinc/99/90/52/562999052.db2.gz	LCOSDRBYBRUWRV-AVGNSLFASA-N	0	0	445.771	2.360	1	30		IEEFRN
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H](c2ccccc2)N2C(=O)CCC2=O)CC1	ZINC000013833301	563011788	/nfs/dbraw/zinc/01/17/88/563011788.db2.gz	KSOJRNIWBLEKEZ-FGZHOGPDSA-N	0	0	445.523	2.379	1	30		IEEFRN
COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccc(C#N)cn43)n2)cc1	ZINC000014945893	563015364	/nfs/dbraw/zinc/01/53/64/563015364.db2.gz	OQUMUPWXLNHMSI-UHFFFAOYSA-N	0	0	449.496	2.331	1	30		IEEFRN
[NH2+]=C(NCc1cccc(F)c1)c1ccc(C2=NO[C@H](CC(=O)NCCC(=O)[O-])C2)cc1	ZINC000026294539	563030956	/nfs/dbraw/zinc/03/09/56/563030956.db2.gz	HNHRJGCTMUHPGK-SFHVURJKSA-N	0	0	426.448	2.205	1	30		IEEFRN
O=C(CCCNC(=O)OCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO	ZINC000026507469	563032962	/nfs/dbraw/zinc/03/29/62/563032962.db2.gz	MSXHXOSUAWIDNZ-FQEVSTJZSA-N	0	0	438.484	2.407	1	30		IEEFRN
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NC(C)C)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO	ZINC000026643530	563034365	/nfs/dbraw/zinc/03/43/65/563034365.db2.gz	SUBBKQHMZJMXGH-ZCNNSNEGSA-N	0	0	433.549	2.195	1	30		IEEFRN
COc1cc(Oc2ccc(S(=O)(=O)C[C@H](C)C(=O)NO)cc2)cc(OC)c1OC	ZINC000026739689	563036284	/nfs/dbraw/zinc/03/62/84/563036284.db2.gz	LUOBAMXDTNOZAD-LBPRGKRZSA-N	0	0	425.459	2.420	1	30		IEEFRN
O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)CCOCC1	ZINC000027080474	563039129	/nfs/dbraw/zinc/03/91/29/563039129.db2.gz	SJVJJZDVWOYTNM-UHFFFAOYSA-N	0	0	426.878	2.465	1	30		IEEFRN
COC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)C#CC(=O)c2ccccc2)[C@H](O)C[C@@H]1O	ZINC000027559149	563043994	/nfs/dbraw/zinc/04/39/94/563043994.db2.gz	BQZJPLGZWQPVKM-NLEQELDPSA-N	0	0	426.509	2.437	1	30		IEEFRN
CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OC(C)(C)C)C[C@@H]2C(=O)NO)cc1	ZINC000027618070	563044406	/nfs/dbraw/zinc/04/44/06/563044406.db2.gz	FIAWLFURFKPROF-RHTHQAGFSA-N	0	0	427.523	2.305	1	30		IEEFRN
NS(=O)(=O)c1ccc(CCNC(=S)NNc2c(F)c(F)c(F)c(F)c2F)cc1	ZINC000028131124	563051345	/nfs/dbraw/zinc/05/13/45/563051345.db2.gz	LMOVLKDQQHGBIH-UHFFFAOYSA-N	0	0	440.419	2.475	1	30		IEEFRN
COc1cc2c(cc1OC)[C@@H](C(C)C)N(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2	ZINC000028477085	563055822	/nfs/dbraw/zinc/05/58/22/563055822.db2.gz	SZJRQDUCFNDXRI-SGXKBVARSA-N	0	0	428.533	2.018	1	30		IEEFRN
CCOC(=O)c1ccc2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)n2c1	ZINC000028652840	563061269	/nfs/dbraw/zinc/06/12/69/563061269.db2.gz	KAXCNFYDDBGRBI-SRZZPIQSSA-N	0	0	445.457	2.382	1	30		IEEFRN
C=CCCCCCCCCC(=O)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000028821532	563065292	/nfs/dbraw/zinc/06/52/92/563065292.db2.gz	HRRUABXWGJMSCP-DODNOZFWSA-N	0	0	438.517	2.429	1	30		IEEFRN
CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(OC3CCCC3)nc2)CC1	ZINC000028824163	563066024	/nfs/dbraw/zinc/06/60/24/563066024.db2.gz	UEUQYUAIKOMOOP-LGJNPRDNSA-N	0	0	440.508	2.110	1	30		IEEFRN
C=C1C(=O)O[C@@H]2c3oc(cc3C)[C@@H](OC)[C@](C)(O)C[C@H]3C=C(C(=O)O3)[C@H](OC(C)=O)C[C@@H]12	ZINC000029042308	563072135	/nfs/dbraw/zinc/07/21/35/563072135.db2.gz	GXPJROHGAPZOAA-AZQXYKMHSA-N	0	0	446.452	2.374	1	30		IEEFRN
CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncccn3)C[C@H]2C1=O	ZINC000034787681	563087172	/nfs/dbraw/zinc/08/71/72/563087172.db2.gz	AAWSEFDIDJLXJF-JTSKRJEESA-N	0	0	429.509	2.405	1	30		IEEFRN
CCCCCCCCCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000036176857	563091583	/nfs/dbraw/zinc/09/15/83/563091583.db2.gz	VDTPBYBUCBOTNQ-RQXXJAGISA-N	0	0	448.568	2.065	1	30		IEEFRN
COc1cc(C)cc2c1C(=O)C(N)=C(c1c(C)cc3c(c1OC)C(=O)C(N)=CC3=O)C2=O	ZINC000042888656	563116022	/nfs/dbraw/zinc/11/60/22/563116022.db2.gz	UOXVCQMAYCSSEC-UHFFFAOYSA-N	0	0	432.432	2.291	1	30		IEEFRN
Cc1cc2cc(NC(=N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC#N)ccc2[nH]1	ZINC000043022287	563117301	/nfs/dbraw/zinc/11/73/01/563117301.db2.gz	NSUDWWBDUKUUMO-FQEVSTJZSA-N	0	0	435.532	2.318	1	30		IEEFRN
N#CNC(=N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1ccc2oc(C#N)cc2c1	ZINC000043070344	563118059	/nfs/dbraw/zinc/11/80/59/563118059.db2.gz	TUAZLTNOAXYADT-IBGZPJMESA-N	0	0	447.499	2.147	1	30		IEEFRN
C[C@@H]1CN(c2ccc3c(c2)OCO3)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1	ZINC000043202259	563119416	/nfs/dbraw/zinc/11/94/16/563119416.db2.gz	WWNQYNHRFUFYFD-BHIYHBOVSA-N	0	0	438.528	2.431	1	30		IEEFRN
CO/N=C(/CN1CCN(C(=O)c2nn(C)cc2Br)CC1)c1ccc(F)cc1	ZINC000058563694	563144588	/nfs/dbraw/zinc/14/45/88/563144588.db2.gz	FDUKUFJFCLLMNB-JWGURIENSA-N	0	0	438.301	2.130	1	30		IEEFRN
Cn1cnc(S(=O)(=O)N2CCCC[C@@H]2c2cc(C(=O)Nc3cccc(C#N)c3)no2)c1	ZINC000061903964	563148093	/nfs/dbraw/zinc/14/80/93/563148093.db2.gz	UGYCSORLAKLKLN-QGZVFWFLSA-N	0	0	440.485	2.448	3	30		IEEFRN
N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](O)C3)n2)CC1	ZINC000096173494	563195899	/nfs/dbraw/zinc/19/58/99/563195899.db2.gz	VGGGGLJNKBHGSZ-ROUUACIJSA-N	0	0	445.527	2.308	1	30		IEEFRN
C=C1[C@H]2C[C@@]3([C@@H]1OC(C)=O)[C@@H](CC2)[C@@]12CO[C@]3(O)[C@@H](OC(C)=O)[C@@H]1C(C)(C)CC[C@@H]2O	ZINC000095911376	291330099	/nfs/dbraw/zinc/33/00/99/291330099.db2.gz	GLBRPJYMFLHADY-GOSVGWOTSA-N	0	0	434.529	2.338	1	30	biogenic,in-vitro	IEEFRN
C=C1[C@H]2C[C@@]3([C@@H]1O)[C@@H](CC2)[C@@]12CO[C@]3(O)[C@@H](OC(C)=O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	ZINC000095913439	291330109	/nfs/dbraw/zinc/33/01/09/291330109.db2.gz	ABGYNGKHRAYOJK-GOSVGWOTSA-N	0	0	434.529	2.338	1	30	biogenic,in-vitro	IEEFRN
Cc1ccc(NC(=O)[C@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)/C2=N\NC(N)=S)cc1C	ZINC000102969754	525217614	/nfs/dbraw/zinc/21/76/14/525217614.db2.gz	ZVYPPMGYVRQINL-AJHWWFRHSA-N	0	0	437.525	2.238	1	30		IEEFRN
CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@@H]12	ZINC000008035796	562949091	/nfs/dbraw/zinc/94/90/91/562949091.db2.gz	IQJRRHANLCJZMZ-ROXMFYRRSA-N	0	0	436.455	2.251	1	30		IEEFRN
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)NO)C(C)C)cc1	ZINC000013440798	562986198	/nfs/dbraw/zinc/98/61/98/562986198.db2.gz	RRCIZJAQZWCCLO-LJQANCHMSA-N	0	0	436.486	2.145	1	30		IEEFRN
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)[C@H](S)CC(=O)OC	ZINC000013731984	563001880	/nfs/dbraw/zinc/00/18/80/563001880.db2.gz	RXFIBNVNUQIYSK-YTQUADARSA-N	0	0	433.574	2.465	1	30		IEEFRN
CC(C)C[C@@H]1CC(=O)N([C@@H](Cc2ccccc2)C(=O)NCCCCCC(=O)NO)C1=O	ZINC000013818775	563009674	/nfs/dbraw/zinc/00/96/74/563009674.db2.gz	BPOCISKACYSSCO-MOPGFXCFSA-N	0	0	431.533	2.201	1	30		IEEFRN
CN1[C@H](C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(Cl)c(Cl)cc2S1(=O)=O	ZINC000013864472	563013621	/nfs/dbraw/zinc/01/36/21/563013621.db2.gz	WGAWTZRUUNHJGZ-YOEHRIQHSA-N	0	0	441.336	2.465	1	30		IEEFRN
COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1OCc1no[n+]([O-])c1C#N	ZINC000026644165	563034456	/nfs/dbraw/zinc/03/44/56/563034456.db2.gz	OJHDNCRKDURYCE-KAKMCVKYSA-N	0	0	427.373	2.241	1	30		IEEFRN
Cc1ccc(COc2ccc(S(=O)(=O)N3CCC[C@@](C)(O)[C@@H]3C(=O)NO)cc2)c(C)c1	ZINC000026666771	563035183	/nfs/dbraw/zinc/03/51/83/563035183.db2.gz	WJLOBHTVOSELPJ-RBBKRZOGSA-N	0	0	448.541	2.292	1	30		IEEFRN
Cc1ccc(COc2ccc(S(=O)(=O)N3CCC[C@](C)(O)[C@@H]3C(=O)NO)cc2)c(C)c1	ZINC000026666776	563035213	/nfs/dbraw/zinc/03/52/13/563035213.db2.gz	WJLOBHTVOSELPJ-UNMCSNQZSA-N	0	0	448.541	2.292	1	30		IEEFRN
CC(=O)NC[C@H]1CN(c2ccc(N3CC=C(c4conc4C#N)CC3)c(F)c2)C(=O)O1	ZINC000027407345	563041826	/nfs/dbraw/zinc/04/18/26/563041826.db2.gz	DZECIFKNFWRGNB-INIZCTEOSA-N	0	0	425.420	2.440	1	30		IEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)OCC)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027555860	563043733	/nfs/dbraw/zinc/04/37/33/563043733.db2.gz	GIGRDMLVEUHHEP-CJPGAICASA-N	0	0	440.533	2.130	1	30		IEEFRN
CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OCC(C)C)C[C@@H]2C(=O)NO)cc1	ZINC000027618250	563044423	/nfs/dbraw/zinc/04/44/23/563044423.db2.gz	GWZMHEYDUOAMNJ-AFDUHFSSSA-N	0	0	427.523	2.163	1	30		IEEFRN
C=C1C[C@](CC)(CCn2cc(F)c(=O)n(CC[C@]3(CC)CC(=C)C(=O)O3)c2=O)OC1=O	ZINC000027652941	563045251	/nfs/dbraw/zinc/04/52/51/563045251.db2.gz	ZRMJCOJRCBUTGO-FCHUYYIVSA-N	0	0	434.464	2.233	1	30		IEEFRN
CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=NC#N)N2CCN(Cc3ccccc3)CC2)[C@@H]1O	ZINC000027998618	563049182	/nfs/dbraw/zinc/04/91/82/563049182.db2.gz	CSELEDDLGTZKNT-PKTZIBPZSA-N	0	0	444.539	2.376	1	30		IEEFRN
CCCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@H]1[NH2+]C	ZINC000028708605	563062249	/nfs/dbraw/zinc/06/22/49/563062249.db2.gz	AMISPFDDXDWRHH-GZPJKGAFSA-N	0	0	431.468	2.149	1	30		IEEFRN
Cc1cc(I)ccc1Nc1s[n-]c(=O)c1C(=[NH2+])N[C@@H](C)CO	ZINC000034802638	563087683	/nfs/dbraw/zinc/08/76/83/563087683.db2.gz	QMWUEMOIZNIOHW-QMMMGPOBSA-N	0	0	432.287	2.179	1	30		IEEFRN
C[C@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(S(=O)(=O)c2ccccc2)cc1	ZINC000034802762	563087705	/nfs/dbraw/zinc/08/77/05/563087705.db2.gz	MYGNBWZSSLKQBB-GFCCVEGCSA-N	0	0	432.527	2.099	1	30		IEEFRN
COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4cc(OC)c(O)cc4[nH]3)C[C@H]3C[C@@]213	ZINC000035076375	563089257	/nfs/dbraw/zinc/08/92/57/563089257.db2.gz	ZTRVWTHHNNEWAO-QVQLBTGDSA-N	0	0	433.420	2.491	1	30		IEEFRN
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(COC3=O)[C@H](C=O)[C@](C)(COC(C)=O)CC[C@@H]1OC(C)=O	ZINC000040420589	563102107	/nfs/dbraw/zinc/10/21/07/563102107.db2.gz	HNKDUUDWOTVMPV-QITKAHHGSA-N	0	0	446.496	2.181	1	30		IEEFRN
COc1cc(/C=C(\C(C)=O)C(=O)N2CCN(Cc3nc(C)c(C)nc3C)CC2)ccc1O	ZINC000040423315	563102615	/nfs/dbraw/zinc/10/26/15/563102615.db2.gz	MKTHVUDCVQGCNI-UDWIEESQSA-N	0	0	438.528	2.433	1	30		IEEFRN
O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OC[C@H](O)CO	ZINC000040430694	563103527	/nfs/dbraw/zinc/10/35/27/563103527.db2.gz	BVWCPPBBYIDQHX-VQBLRLLFSA-N	0	0	430.258	2.312	1	30		IEEFRN
CNC(=O)c1ccc2[nH]c(C(=O)N3C[C@H]4C[C@]45c4cc(C(=O)OC)[nH]c4C(=O)C=C35)cc2c1	ZINC000049784750	563139684	/nfs/dbraw/zinc/13/96/84/563139684.db2.gz	ONYJXXZTQWJVPZ-YEBMWUKDSA-N	0	0	444.447	2.136	1	30		IEEFRN
CN1C=C(C(=O)NCc2ccc(Cl)cc2)C(=O)C2=CC(CN3CCOCC3)S[C@@H]21	ZINC000052635006	563140817	/nfs/dbraw/zinc/14/08/17/563140817.db2.gz	RWCVKXQOEZHROS-UWJYYQICSA-N	0	0	433.961	2.260	1	30		IEEFRN
C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@H](C)COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1	ZINC000061948391	563151682	/nfs/dbraw/zinc/15/16/82/563151682.db2.gz	ZGLLOGDJSOVJOS-HOJAQTOUSA-N	0	0	448.535	2.299	3	30		IEEFRN
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CC=C(c3ccc(Cl)cc3)CC2)C(=O)N1	ZINC000064553865	563155888	/nfs/dbraw/zinc/15/58/88/563155888.db2.gz	GTLLDRLWHPCRMB-IHPCNDPISA-N	0	0	440.931	2.365	1	30		IEEFRN
CCO/N=C1\C[C@@H]([NH3+])CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)C1	ZINC000066080087	563157941	/nfs/dbraw/zinc/15/79/41/563157941.db2.gz	HVLWJGFOJZJVHC-BDTGEYNQSA-N	0	0	432.452	2.112	1	30		IEEFRN
O=C(NCCc1ccccc1)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO	ZINC000066101907	563158460	/nfs/dbraw/zinc/15/84/60/563158460.db2.gz	XJGZFIQZJZRGNF-FQEVSTJZSA-N	0	0	442.516	2.499	1	30		IEEFRN
COc1cccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)c1	ZINC000095583466	563188326	/nfs/dbraw/zinc/18/83/26/563188326.db2.gz	ZIYQBTVQWQURSW-IBGZPJMESA-N	0	0	430.512	2.314	1	30		IEEFRN
CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)CC[C@@H]1[NH2+]C	ZINC000095592043	563190436	/nfs/dbraw/zinc/19/04/36/563190436.db2.gz	NMSALUBYGVIRFI-LOMYJAPHSA-N	0	0	446.479	2.373	1	30		IEEFRN
CC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)NC(=N)OCC3(F)F)c2)cn1	ZINC000095602452	563193095	/nfs/dbraw/zinc/19/30/95/563193095.db2.gz	RULHZYOVKRJKJG-LJQANCHMSA-N	0	0	433.390	2.466	1	30		IEEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]1(C)[C@H](C(=O)C3)C(C)(C)[C@@H](OC(C)=O)C[C@@H]1O	ZINC000028638521	291329275	/nfs/dbraw/zinc/32/92/75/291329275.db2.gz	LSJBRRZMOVGSIZ-XRBPMINJSA-N	0	0	432.513	2.387	1	30	biogenic,in-vitro	IEEFRN
C=C1[C@H]2C[C@@]3(C(=O)[C@@H](OC(C)=O)[C@@H]4C(C)(C)[C@H]5CC(=O)[C@@]4(CO5)[C@@H]3CC2)[C@@H]1OC(C)=O	ZINC000095913947	291330114	/nfs/dbraw/zinc/33/01/14/291330114.db2.gz	WBZYGUIOMZWQMI-HXLAKZHKSA-N	0	0	430.497	2.405	1	30	biogenic,in-vitro	IEEFRN
C/C=C(\C)C(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)CC(CO)=C[C@H]3[C@@H]1C2(C)C	ZINC000034097920	291329003	/nfs/dbraw/zinc/32/90/03/291329003.db2.gz	GFAGCYRBGVCTPP-MDYQULRUSA-N	0	0	430.541	2.476	1	30	biogenic,in-vitro	IEEFRN
CO[C@H]1CC[C@]2(CC[C@@]3(O2)[C@]2(CO2)C[C@@H](OC(C)=O)[C@H]2[C@]4(C)CCC[C@@]23COC4=O)O1	ZINC000095913533	291334221	/nfs/dbraw/zinc/33/42/21/291334221.db2.gz	FTCUDPODGIHZKH-VGTKKLITSA-N	0	0	436.501	2.469	1	30	biogenic,in-vitro	IEEFRN
CC1(C)Oc2ccc(S(N)(=O)=O)cc2[C@@H](NC(=NC#N)Nc2ccc(Cl)cc2)[C@@H]1O	ZINC000013800720	563007734	/nfs/dbraw/zinc/00/77/34/563007734.db2.gz	ZRKIDUNZTDDFPD-SJORKVTESA-N	0	0	449.920	2.099	1	30		IEEFRN
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(Br)cc1)NO	ZINC000013808259	563008692	/nfs/dbraw/zinc/00/86/92/563008692.db2.gz	PFPVZWIKTNGHGO-UHFFFAOYSA-N	0	0	444.263	2.054	1	30		IEEFRN
COc1cc2nc(N3CCN(C(=O)/C=C/C(=O)c4ccccc4)CC3)nc(N)c2cc1OC	ZINC000025963680	563027688	/nfs/dbraw/zinc/02/76/88/563027688.db2.gz	DZZRILBQFKPYLY-CMDGGOBGSA-N	0	0	447.495	2.317	1	30		IEEFRN
O=C(CCCSC[C@H](NC(=O)c1ccc(F)cc1)C(=O)NCc1ccccc1)NO	ZINC000026816665	563036716	/nfs/dbraw/zinc/03/67/16/563036716.db2.gz	KJNILQQJJFDSBE-SFHVURJKSA-N	0	0	433.505	2.259	1	30		IEEFRN
O=C(CCCSC[C@H](NC(=O)CCc1ccccc1)C(=O)NCc1ccccc1)NO	ZINC000026815697	563036746	/nfs/dbraw/zinc/03/67/46/563036746.db2.gz	AHVFFLZKDZHMQR-FQEVSTJZSA-N	0	0	443.569	2.439	1	30		IEEFRN
CCOCC1(COCC)Oc2ccc(C#N)cc2[C@@H](NC(=NC#N)c2cccnc2)[C@@H]1O	ZINC000027214533	563041135	/nfs/dbraw/zinc/04/11/35/563041135.db2.gz	HSDPUFWNWJKWEP-RTWAWAEBSA-N	0	0	435.484	2.077	1	30		IEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)CCC)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027555870	563043716	/nfs/dbraw/zinc/04/37/16/563043716.db2.gz	RZZDZVCWFUILKN-FSCOURLYSA-N	0	0	438.561	2.300	1	30		IEEFRN
CC(C)C[C@@H](C=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	ZINC000027625063	563044677	/nfs/dbraw/zinc/04/46/77/563044677.db2.gz	JJZVSKBNMAQIIF-WDSOQIARSA-N	0	0	433.549	2.357	1	30		IEEFRN
C=C1C[C@@](CC)(CCn2cc(F)c(=O)n(CC[C@]3(CC)CC(=C)C(=O)O3)c2=O)OC1=O	ZINC000027652938	563045228	/nfs/dbraw/zinc/04/52/28/563045228.db2.gz	ZRMJCOJRCBUTGO-FGZHOGPDSA-N	0	0	434.464	2.233	1	30		IEEFRN
C[C@@H]1C[C@@H](C)CN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cn2)C1	ZINC000028563400	563057719	/nfs/dbraw/zinc/05/77/19/563057719.db2.gz	DZKALGUJNSRMHC-GHMZBOCLSA-N	0	0	428.440	2.287	1	30		IEEFRN
C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C(=O)[C@](CCC(=O)NCC)(CC[C@@H]2C)[C@@H](C)[C@@H]1O	ZINC000028643159	563060576	/nfs/dbraw/zinc/06/05/76/563060576.db2.gz	MAEVTSGIYKOTKD-MLAAWUFKSA-N	0	0	437.577	2.392	1	30		IEEFRN
C#CCN1C[C@@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1	ZINC000028821952	563065552	/nfs/dbraw/zinc/06/55/52/563065552.db2.gz	YIIFUMKWGPMPET-LADGPHEKSA-N	0	0	442.519	2.303	1	30		IEEFRN
O=C[C@H](Cc1ccccc1)NC(=O)[C@H]1CSCN1S(=O)(=O)c1ccc(Cl)cc1	ZINC000036287417	563092604	/nfs/dbraw/zinc/09/26/04/563092604.db2.gz	UNNLCIZRMQCDOZ-FUHWJXTLSA-N	0	0	438.958	2.330	1	30		IEEFRN
O=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccncc1)NO	ZINC000040576768	563105395	/nfs/dbraw/zinc/10/53/95/563105395.db2.gz	XOKCJVAGWSDSCD-IBGZPJMESA-N	0	0	428.489	2.449	1	30		IEEFRN
CCCCCCCCCCCC(=O)N[C@H]1[C@H](c2nc(C(N)=O)cs2)O[C@H](CO)[C@H]1O	ZINC000044053074	563121496	/nfs/dbraw/zinc/12/14/96/563121496.db2.gz	SVABMMJYZWBEOT-NXWXRZEISA-N	0	0	441.594	2.441	1	30		IEEFRN
COc1cc(NC(=O)C(=O)NCc2cccc(/C=C/C(=O)NO)c2)ccc1-c1cnco1	ZINC000058582948	563145157	/nfs/dbraw/zinc/14/51/57/563145157.db2.gz	NUDPCZFOUUGVOQ-VMPITWQZSA-N	0	0	436.424	2.124	1	30		IEEFRN
CCOCCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO	ZINC000058655413	563145970	/nfs/dbraw/zinc/14/59/70/563145970.db2.gz	GMNFREWQYNXZAF-WRGVRERRSA-N	0	0	434.429	2.499	1	30		IEEFRN
CCO/N=C1/CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@]1(C)C[NH3+]	ZINC000058655417	563146004	/nfs/dbraw/zinc/14/60/04/563146004.db2.gz	CABLJPGBXXKYGX-QAEYNFOBSA-N	0	0	431.468	2.136	1	30		IEEFRN
O=C(NCc1ccccc1)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO	ZINC000066157452	563159670	/nfs/dbraw/zinc/15/96/70/563159670.db2.gz	CIFXHVPPAHZMEH-IBGZPJMESA-N	0	0	428.489	2.457	1	30		IEEFRN
C=C1[C@H]2C[C@@]3(C(=O)[C@@H](OC(C)=O)[C@@H]4[C@](C)(COC(C)=O)CC[C@H](O)[C@@]4(C)[C@@H]3CC2)[C@H]1O	ZINC000066263965	563161000	/nfs/dbraw/zinc/16/10/00/563161000.db2.gz	YLAQTEHVFWEICH-QXMKWFJYSA-N	0	0	434.529	2.181	1	30		IEEFRN
CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OC[C@@H]4C)CC[C@@]1(C)[NH3+]	ZINC000071295865	563161698	/nfs/dbraw/zinc/16/16/98/563161698.db2.gz	MTNRFPRGZSJOKQ-FVQQXUQMSA-N	0	0	432.452	2.112	1	30		IEEFRN
C[C@@](CCn1ccc(-c2ccc(-c3ccncc3)cc2)cc1=O)(C(=O)NO)S(C)(=O)=O	ZINC000084619512	563174678	/nfs/dbraw/zinc/17/46/78/563174678.db2.gz	XRFCFALKVDYJQY-JOCHJYFZSA-N	0	0	441.509	2.276	1	30		IEEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3OC(C)=O	ZINC000095919439	291329595	/nfs/dbraw/zinc/32/95/95/291329595.db2.gz	UFVJYJLTYWQZSR-HZWKRDQHSA-N	0	0	434.529	2.179	1	30	biogenic,in-vitro	IEEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(C)C[C@H](O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)C3	ZINC000095913363	291329600	/nfs/dbraw/zinc/32/96/00/291329600.db2.gz	DPMXYKRVODVBJD-HJLYLSSASA-N	0	0	434.529	2.179	1	30	biogenic,in-vitro	IEEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]1(C)[C@H]([C@@H](O)C3)C(C)(C)[C@@H](O)C[C@@H]1OC(C)=O	ZINC000095909984	291329720	/nfs/dbraw/zinc/32/97/20/291329720.db2.gz	ABAWRQQNGPQKMG-AZPRSEESSA-N	0	0	434.529	2.179	1	30	biogenic,in-vitro	IEEFRN
CC[C@H]1[C@H]2[C@@H](CCCN3C([C@@H]4C[C@H](C)C(=O)O4)=CC(=O)[C@@]23OC)O[C@]12C=C(C)C(=O)O2	ZINC000040943362	291332426	/nfs/dbraw/zinc/33/24/26/291332426.db2.gz	AYAJDGKYRMESJM-SBBDGTHUSA-N	0	0	431.485	2.084	1	30	biogenic,in-vitro	IEEFRN
C=CCOc1ccc([C@@H]2c3c([nH][nH]c3=O)C[C@@](O)(OCC)[C@H]2C(=O)OCC)cc1OC	ZINC000005543779	562944120	/nfs/dbraw/zinc/94/41/20/562944120.db2.gz	SNBPENMFILLKFM-SFGWALBWSA-N	0	0	432.473	2.281	1	30		IEEFRN
CCOCCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO	ZINC000013472484	562988041	/nfs/dbraw/zinc/98/80/41/562988041.db2.gz	GMNFREWQYNXZAF-KEEVHDRGSA-N	0	0	434.429	2.499	1	30		IEEFRN
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccc(Cl)cc1	ZINC000013492525	562990643	/nfs/dbraw/zinc/99/06/43/562990643.db2.gz	BKZONRARXHSJNN-MOPGFXCFSA-N	0	0	436.940	2.321	1	30		IEEFRN
N#Cc1c2ncnc(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2n2c1CCCC2	ZINC000013559624	562994017	/nfs/dbraw/zinc/99/40/17/562994017.db2.gz	IOSFUQKPGNNSCC-UHFFFAOYSA-N	0	0	436.541	2.291	1	30		IEEFRN
CC(C)S[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1	ZINC000026665811	563035202	/nfs/dbraw/zinc/03/52/02/563035202.db2.gz	LHGSLJKJOIGNMN-VQTJNVASSA-N	0	0	443.569	2.436	1	30		IEEFRN
CCCCC[C@H](CC(=O)NO)C(=O)N1NCCC[C@H]1C(=O)N[C@@H](C(=O)CC)[C@H](C)CC	ZINC000026824372	563037069	/nfs/dbraw/zinc/03/70/69/563037069.db2.gz	IWWYEUSBHSDVOX-PDOICOKGSA-N	0	0	440.585	2.084	1	30		IEEFRN
CC(C)(C)O/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1C[NH3+]	ZINC000027109918	563040106	/nfs/dbraw/zinc/04/01/06/563040106.db2.gz	UHSGHSLJMPINEA-NGHVNIJNSA-N	0	0	431.468	2.135	1	30		IEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)CCC)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027555874	563043707	/nfs/dbraw/zinc/04/37/07/563043707.db2.gz	RZZDZVCWFUILKN-YJMDCEPOSA-N	0	0	438.561	2.300	1	30		IEEFRN
Clc1cccc2c(C=NNC3=NCCN3)c3ccccc3c(C=NNC3=NCCN3)c12	ZINC000027560431	563044194	/nfs/dbraw/zinc/04/41/94/563044194.db2.gz	MOVRVDXVPUGSMJ-UUYAOZHUSA-N	0	0	432.919	2.412	1	30		IEEFRN
CCOCCO[P@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO	ZINC000028019857	563050082	/nfs/dbraw/zinc/05/00/82/563050082.db2.gz	GMNFREWQYNXZAF-PRAQEBQASA-N	0	0	434.429	2.499	1	30		IEEFRN
Cc1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1	ZINC000028470881	563055548	/nfs/dbraw/zinc/05/55/48/563055548.db2.gz	BHRJTBRTTVQRNI-XLIONFOSSA-N	0	0	448.541	2.230	1	30		IEEFRN
COc1cc2c(cc1OC)[C@H](C(C)(C)C)N(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2	ZINC000028472581	563055559	/nfs/dbraw/zinc/05/55/59/563055559.db2.gz	ZSJKSZUPBSMUPV-SGXKBVARSA-N	0	0	442.560	2.408	1	30		IEEFRN
N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+]([O-])c1CC(=O)NCc1ncccc1F	ZINC000028524678	563056531	/nfs/dbraw/zinc/05/65/31/563056531.db2.gz	ZWVYGCIFBNEGDO-UHFFFAOYSA-N	0	0	442.401	2.184	1	30		IEEFRN
CCO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(OC3CCC3)nc2)CC1	ZINC000028824262	563066027	/nfs/dbraw/zinc/06/60/27/563066027.db2.gz	SYVQNUPNCHEJHR-LGJNPRDNSA-N	0	0	440.508	2.110	1	30		IEEFRN
CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)[C@@H](C)CC)CC2)cc1	ZINC000028861988	563066791	/nfs/dbraw/zinc/06/67/91/563066791.db2.gz	CBEZXYHTYKUDTE-KRWDZBQOSA-N	0	0	449.573	2.056	1	30		IEEFRN
C[C@@H]1CN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)[C@H](C)CO1	ZINC000028883724	563067899	/nfs/dbraw/zinc/06/78/99/563067899.db2.gz	MELJWOAVLVTHPR-GHMZBOCLSA-N	0	0	429.424	2.175	1	30		IEEFRN
C=CCNC(=O)[C@](C)(c1ccccc1)N(CCCN1CCOCC1)C(=O)c1cccnc1	ZINC000028953284	563069891	/nfs/dbraw/zinc/06/98/91/563069891.db2.gz	NKGFACRQRGQAEI-VWLOTQADSA-N	0	0	436.556	2.464	1	30		IEEFRN
C=CC(C)(C)c1[nH]c2ccc(C[C@@H](O)C(C)(C)O)cc2c1/C=C1\NC(=O)[C@H](C)NC1=O	ZINC000028972535	563071279	/nfs/dbraw/zinc/07/12/79/563071279.db2.gz	ICDCJXUIMDWCFI-RKFKHAPCSA-N	0	0	425.529	2.281	1	30		IEEFRN
N#Cc1c(N)nn2cnc3c(c(-c4ccccc4)cn3-c3ccc(S(N)(=O)=O)cc3)c12	ZINC000029131946	563075678	/nfs/dbraw/zinc/07/56/78/563075678.db2.gz	IWFLHPPLXLZBBZ-UHFFFAOYSA-N	0	0	429.465	2.441	1	30		IEEFRN
COC1=C(Br)C(=O)c2c(c(COC(C)=O)c3n2CC[C@H]3OC(C)=O)C1=O	ZINC000029340004	563078397	/nfs/dbraw/zinc/07/83/97/563078397.db2.gz	GYBKFZJERVQUJL-SNVBAGLBSA-N	0	0	426.219	2.191	1	30		IEEFRN
C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC)cc3)cc2)CC1	ZINC000034047836	563085424	/nfs/dbraw/zinc/08/54/24/563085424.db2.gz	GXZSIAVJNPWNMR-UHFFFAOYSA-N	0	0	444.509	2.234	1	30		IEEFRN
C[C@@H](c1ccc2c(c1)CC[C@H]1[C@H]2C[C@@H](O)[C@@]2(O)CC=CC(=O)[C@]12C)[C@@H]1C[C@@H]2O[C@@H]2[C@H](O)O1	ZINC000040894047	563110257	/nfs/dbraw/zinc/11/02/57/563110257.db2.gz	SJMPBOBISFMUJY-CHESOGDCSA-N	0	0	440.536	2.342	1	30		IEEFRN
Cc1cc2ccc(NC(=N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC#N)cc2[nH]1	ZINC000043079361	563118494	/nfs/dbraw/zinc/11/84/94/563118494.db2.gz	PHERLGLGAYMWEV-IBGZPJMESA-N	0	0	435.532	2.318	1	30		IEEFRN
CCCCCCCCCCC#Cc1cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)nc2o1	ZINC000043491289	563120648	/nfs/dbraw/zinc/12/06/48/563120648.db2.gz	OKECKHKDEWUXRR-NXLVEIQXSA-N	0	0	432.517	2.483	1	30		IEEFRN
CN(c1ccc2c(c1)C(=NNC(=N)N)CC2)S(=O)(=O)c1c(Cl)nc2sccn21	ZINC000045287521	563128476	/nfs/dbraw/zinc/12/84/76/563128476.db2.gz	FXYAFKGOGVUHNE-CIAFOILYSA-N	0	0	437.938	2.008	1	30		IEEFRN
CCO/N=C1/CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3[C@@H](C)COC)C[C@@]1(C)[NH3+]	ZINC000045301515	563129223	/nfs/dbraw/zinc/12/92/23/563129223.db2.gz	AJRDZROBNGPJBY-BBKONAMMSA-N	0	0	448.495	2.366	1	30		IEEFRN
CN1C(=O)C(=Cc2ccc3c(c2)OCO3)NC1=NCCN=Cc1ccc2c(c1)OCCO2	ZINC000049045328	563136567	/nfs/dbraw/zinc/13/65/67/563136567.db2.gz	UBZKQJNEULNQDI-IDIIENHSSA-N	0	0	434.452	2.064	1	30		IEEFRN
C[C@H](Nc1nc(Nc2ncc(C#N)s2)cc(N2CCOCC2)n1)c1ncc(F)cn1	ZINC000049112149	563138318	/nfs/dbraw/zinc/13/83/18/563138318.db2.gz	KMLNYUOSFLLLQP-NSHDSACASA-N	0	0	427.469	2.487	1	30		IEEFRN
COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCOCC3)cnc21	ZINC000064513468	563154235	/nfs/dbraw/zinc/15/42/35/563154235.db2.gz	OXSOPCJLZDKJJY-UHFFFAOYSA-N	0	0	448.483	2.448	1	30		IEEFRN
CN(O)C(=O)c1cc2c(CN3CCC[C@@H]3C(N)=O)cn(Cc3ccc(F)cc3)c2cn1	ZINC000064559600	563156084	/nfs/dbraw/zinc/15/60/84/563156084.db2.gz	XGYYVDZJWSDWDE-LJQANCHMSA-N	0	0	425.464	2.135	1	30	investigational	IEEFRN
C[C@@](CCn1ccc(-c2ccc(-c3ccccn3)cc2)cc1=O)(C(=O)NO)S(C)(=O)=O	ZINC000072315416	563168371	/nfs/dbraw/zinc/16/83/71/563168371.db2.gz	GVJJDWNTWSOHQV-JOCHJYFZSA-N	0	0	441.509	2.276	1	30		IEEFRN
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4c(s3)CCC4)CC2)CC1	ZINC000084708656	563177093	/nfs/dbraw/zinc/17/70/93/563177093.db2.gz	GAMGSFAKPXWRGV-HZPDHXFCSA-N	0	0	427.574	2.259	1	30		IEEFRN
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@@H]1OC(=O)C(C)C	ZINC000103549091	291329278	/nfs/dbraw/zinc/32/92/78/291329278.db2.gz	WNDICIQYTOGEOM-SNUAIDGUSA-N	0	0	434.485	2.056	1	30	biogenic,in-vitro	IEEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C(=O)[C@@H]3OC(C)=O	ZINC000033831429	291329719	/nfs/dbraw/zinc/32/97/19/291329719.db2.gz	FMHFKGFVUVUUKS-NHDYIFQQSA-N	0	0	432.513	2.387	1	30	biogenic,in-vitro	IEEFRN
CO[C@@H]1CC[C@]2(CC[C@@]3(O2)[C@]2(CO2)C[C@@H](OC(C)=O)[C@H]2[C@]4(C)CCC[C@@]23COC4=O)O1	ZINC000095913532	291334210	/nfs/dbraw/zinc/33/42/10/291334210.db2.gz	FTCUDPODGIHZKH-CGLIZGANSA-N	0	0	436.501	2.469	1	30	biogenic,in-vitro	IEEFRN
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCOc1ccccc1)CC(=O)NO	ZINC000003813623	562938488	/nfs/dbraw/zinc/93/84/88/562938488.db2.gz	ABOVSYRJLZIGMD-CTNGQTDRSA-N	0	0	441.528	2.221	1	30		IEEFRN
COc1ccc(C2CC(=O)C(=CNCCN3CCN(C(C)=O)CC3)C(=O)C2)cc1OC	ZINC000006552917	562947358	/nfs/dbraw/zinc/94/73/58/562947358.db2.gz	ANJLDUUAWCPYAD-LSPPGFKNSA-N	0	0	429.517	2.197	1	30		IEEFRN
COc1ccc(S(=O)(=O)N(CCn2cccc2)[C@H](Cc2cccs2)C(=O)NO)cc1	ZINC000013440860	562986298	/nfs/dbraw/zinc/98/62/98/562986298.db2.gz	XBULSDYSTODIEW-LJQANCHMSA-N	0	0	449.554	2.366	1	30		IEEFRN
CCCCn1c2nn(S(=O)(=O)c3ccccc3C#N)cc2c(=O)n(CCCC)c1=O	ZINC000013473885	562988491	/nfs/dbraw/zinc/98/84/91/562988491.db2.gz	BFGWJNHRELGONY-UHFFFAOYSA-N	0	0	429.502	2.069	1	30		IEEFRN
CC#CCOc1ccc(S(=O)(=O)N(C)c2c3c(C)nsc3ncc2C(=O)NO)cc1	ZINC000013489448	562989923	/nfs/dbraw/zinc/98/99/23/562989923.db2.gz	ZAXFGRVMMQJZLL-UHFFFAOYSA-N	0	0	446.510	2.346	1	30		IEEFRN
COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCCc3ccccc3)CC2)cc1	ZINC000013520987	562991287	/nfs/dbraw/zinc/99/12/87/562991287.db2.gz	FTWZRZIOCFAVKU-UHFFFAOYSA-N	0	0	432.542	2.442	1	30		IEEFRN
C[C@](O)(CS(=O)(=O)c1ccc(N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	ZINC000013581003	562994592	/nfs/dbraw/zinc/99/45/92/562994592.db2.gz	RWMIOJDZWBSDAQ-KRWDZBQOSA-N	0	0	427.404	2.323	1	30		IEEFRN
C[C@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C(CO)CO)C=C2C1=O	ZINC000013816952	563009453	/nfs/dbraw/zinc/00/94/53/563009453.db2.gz	AKAJLCOKYIGUIC-QHCPKHFHSA-N	0	0	443.521	2.212	3	30		IEEFRN
C=C1N[C@]2(C(=O)COC(C)=O)[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1	ZINC000013831152	563011151	/nfs/dbraw/zinc/01/11/51/563011151.db2.gz	DYKRHHVKWGIGPY-GRMWVWQJSA-N	0	0	441.524	2.206	1	30		IEEFRN
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@H](c2ccccc2)N2C(=O)CCC2=O)CC1	ZINC000013833303	563011773	/nfs/dbraw/zinc/01/17/73/563011773.db2.gz	KSOJRNIWBLEKEZ-FCHUYYIVSA-N	0	0	445.523	2.379	1	30		IEEFRN
O=C(NO)C1(NS(=O)(=O)c2ccc(Sc3ccc(F)cc3)cc2)CCOCC1	ZINC000026994928	563038903	/nfs/dbraw/zinc/03/89/03/563038903.db2.gz	ZXNZAWRNXJJQCL-UHFFFAOYSA-N	0	0	426.491	2.310	1	30		IEEFRN
Fc1ccc2c(C=NNC3=NCCN3)c3cc(F)ccc3c(C=NNC3=NCCN3)c2c1	ZINC000027559730	563044117	/nfs/dbraw/zinc/04/41/17/563044117.db2.gz	BEBLYYFTBRSVKD-UYKANAEJSA-N	0	0	434.454	2.037	1	30		IEEFRN
C[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C#N)Cc1c[nH]c2ccccc12	ZINC000028006891	563049457	/nfs/dbraw/zinc/04/94/57/563049457.db2.gz	USICWVZPQNCBTG-BXWFABGCSA-N	0	0	431.496	2.042	1	30		IEEFRN
CCCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC[C@@H]1[NH2+]C	ZINC000028708575	563062268	/nfs/dbraw/zinc/06/22/68/563062268.db2.gz	CXULGLPKOPONBR-LOMYJAPHSA-N	0	0	431.468	2.149	1	30		IEEFRN
N#Cc1cnc(C(=O)Nc2ccc(C3CC[NH2+]CC3)cc2C2=CCS(=O)(=O)CC2)[n-]1	ZINC000029046720	563072625	/nfs/dbraw/zinc/07/26/25/563072625.db2.gz	IRZATOLKYBKBAO-UHFFFAOYSA-N	0	0	425.514	2.203	1	30		IEEFRN
NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3cccc(OCCc4ccncc4)c32)cc1	ZINC000029134077	563076028	/nfs/dbraw/zinc/07/60/28/563076028.db2.gz	VCOWHBUZIGPHJQ-UHFFFAOYSA-N	0	0	437.481	2.119	1	30		IEEFRN
CN1C(=O)N(C[C@H](COc2cccc(-c3ccc(C#N)cc3)c2)N(O)C=O)C(=O)C1(C)C	ZINC000029341088	563078456	/nfs/dbraw/zinc/07/84/56/563078456.db2.gz	OTHBKTUWXHXMSY-LJQANCHMSA-N	0	0	436.468	2.493	1	30		IEEFRN
C#Cc1ccc(Nc2c(F)c(F)c(CN3OCCC3=O)cc2C(=O)NOCCO)c(F)c1	ZINC000038269424	563097316	/nfs/dbraw/zinc/09/73/16/563097316.db2.gz	UUVWNZYENDJHMQ-UHFFFAOYSA-N	0	0	449.385	2.146	1	30		IEEFRN
CCOc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1	ZINC000053296530	563141942	/nfs/dbraw/zinc/14/19/42/563141942.db2.gz	RBFVCGYLBAPDHG-UHFFFAOYSA-N	0	0	431.489	2.462	1	30		IEEFRN
C[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(C#N)c(F)c2)C1	ZINC000095572128	563184720	/nfs/dbraw/zinc/18/47/20/563184720.db2.gz	YNMBLAQBTDEPTA-CYBMUJFWSA-N	0	0	438.463	2.306	1	30		IEEFRN
CC(C)CS(=O)(=O)C[C@H](NC(=O)c1cc(-c2ccccc2)cs1)C(=O)NCC#N	ZINC000095575374	563185612	/nfs/dbraw/zinc/18/56/12/563185612.db2.gz	QFGPBWRVGRVYGV-KRWDZBQOSA-N	0	0	433.555	2.224	1	30		IEEFRN
C[C@@]1(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)Cn2c(C#N)cnc2C(=N)N1	ZINC000095578832	563186874	/nfs/dbraw/zinc/18/68/74/563186874.db2.gz	CZPMAKMWNUPPAW-IBGZPJMESA-N	0	0	428.378	2.372	1	30		IEEFRN
C=C1[C@@H](O)CC[C@]2(C)[C@@H]1[C@H](O)[C@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C	ZINC000033834062	291329723	/nfs/dbraw/zinc/32/97/23/291329723.db2.gz	QBIXMFOVMVUJGG-AKKNJHQXSA-N	0	0	436.545	2.281	1	30	biogenic,in-vitro	IEEFRN
O=C(NO)[C@@]1(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCCOC1	ZINC000000590142	562918346	/nfs/dbraw/zinc/91/83/46/562918346.db2.gz	JJSAEDOMTCNEQL-GOSISDBHSA-N	0	0	426.878	2.465	1	30		IEEFRN
Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1CN1CCc2ccccc2C1	ZINC000013475470	562988861	/nfs/dbraw/zinc/98/88/61/562988861.db2.gz	NXJJOULXVRVNNK-UHFFFAOYSA-N	0	0	426.524	2.249	1	30		IEEFRN
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccccc1Cl	ZINC000013492523	562990606	/nfs/dbraw/zinc/99/06/06/562990606.db2.gz	NUNZKHGTGVEOGX-MJGOQNOKSA-N	0	0	436.940	2.321	1	30		IEEFRN
C#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1	ZINC000013586045	562995243	/nfs/dbraw/zinc/99/52/43/562995243.db2.gz	XAUUSUAZNMIGRK-UHFFFAOYSA-N	0	0	428.510	2.013	1	30		IEEFRN
CN1[C@@H](C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(Cl)c(Cl)cc2S1(=O)=O	ZINC000013864471	563013632	/nfs/dbraw/zinc/01/36/32/563013632.db2.gz	WGAWTZRUUNHJGZ-WMLDXEAASA-N	0	0	441.336	2.465	1	30		IEEFRN
COc1cc2nc(N3CCN(C(=O)[C@H]4O[C@H]4c4ccccc4)CC3)nc(N)c2cc1OC	ZINC000025963676	563027732	/nfs/dbraw/zinc/02/77/32/563027732.db2.gz	HCCHLOLDFKYQCN-PMACEKPBSA-N	0	0	435.484	2.018	1	30		IEEFRN
[NH2+]=C(NCc1cccc(F)c1)c1ccc(C2=NO[C@@H](CC(=O)NCCC(=O)[O-])C2)cc1	ZINC000026294535	563030998	/nfs/dbraw/zinc/03/09/98/563030998.db2.gz	HNHRJGCTMUHPGK-GOSISDBHSA-N	0	0	426.448	2.205	1	30		IEEFRN
CN(C)c1cc(C#Cc2ncnc(N)c2-c2ccc3c(c2)OCO3)cnc1N1CCOCC1	ZINC000028646602	563060780	/nfs/dbraw/zinc/06/07/80/563060780.db2.gz	UHYRTNBFFKNCFX-UHFFFAOYSA-N	0	0	444.495	2.152	1	30		IEEFRN
CCCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1[NH2+]C	ZINC000028708603	563062288	/nfs/dbraw/zinc/06/22/88/563062288.db2.gz	AMISPFDDXDWRHH-XUANBZSPSA-N	0	0	431.468	2.149	1	30		IEEFRN
O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c3c(nc4ccccc42)COC3)cc1	ZINC000028821972	563065577	/nfs/dbraw/zinc/06/55/77/563065577.db2.gz	VCLBYIDCEBFPME-RBBKRZOGSA-N	0	0	447.491	2.496	1	30		IEEFRN
COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4cc(O)c(OC)cc4[nH]3)C[C@H]3C[C@@]213	ZINC000035076374	563089270	/nfs/dbraw/zinc/08/92/70/563089270.db2.gz	XRQMRYPUKXXSBJ-QVQLBTGDSA-N	0	0	433.420	2.491	1	30		IEEFRN
CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(OCC3CCCC3)n2)cc1	ZINC000038145049	563096270	/nfs/dbraw/zinc/09/62/70/563096270.db2.gz	BTRNKAGATHKDRE-UHFFFAOYSA-N	0	0	428.514	2.438	1	30		IEEFRN
CN(C(=O)C1CC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O	ZINC000040392192	563099960	/nfs/dbraw/zinc/09/99/60/563099960.db2.gz	CWONBDFBMQGQHW-UHFFFAOYSA-N	0	0	430.468	2.408	1	30		IEEFRN
C#CCCCO/N=C1\[C@H]2O[C@H]2[C@@H](O)[C@H]2[C@@H]1CCN1C(=O)N([C@@H](CC)c3ccccc3)CN21	ZINC000040402142	563100903	/nfs/dbraw/zinc/10/09/03/563100903.db2.gz	RVWWMBCELBDBGI-HMHFSDPXSA-N	0	0	438.528	2.366	1	30		IEEFRN
Cc1ccc(C#Cc2cn(C/C=C\CN3C(=O)c4ccccc4C3=O)c(=O)[nH]c2=O)cc1	ZINC000040972634	563114901	/nfs/dbraw/zinc/11/49/01/563114901.db2.gz	GEKYNLBUMJAEPM-PLNGDYQASA-N	0	0	425.444	2.097	1	30		IEEFRN
CN1C=C(C(=O)NCc2ccc(Cl)cc2)C(=O)C2=CC(CN3CCOCC3)S[C@@H]21	ZINC000052635005	563140823	/nfs/dbraw/zinc/14/08/23/563140823.db2.gz	RWCVKXQOEZHROS-UTKZUKDTSA-N	0	0	433.961	2.260	1	30		IEEFRN
Cn1cnc2c1cc(-c1ccc(OCCN3CCNC(=O)C3)c(C(F)(F)F)c1)nc2C#N	ZINC000058534801	563143987	/nfs/dbraw/zinc/14/39/87/563143987.db2.gz	DVHIPCIEOHKXPC-UHFFFAOYSA-N	0	0	444.417	2.336	1	30		IEEFRN
CCO/N=C1/CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@]1(C)C[NH3+]	ZINC000064460119	563153697	/nfs/dbraw/zinc/15/36/97/563153697.db2.gz	CABLJPGBXXKYGX-FFAHCDIZSA-N	0	0	431.468	2.136	1	30		IEEFRN
COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N(C)C(C)C)cnc21	ZINC000064526676	563154450	/nfs/dbraw/zinc/15/44/50/563154450.db2.gz	YQGFFJMUXUICQH-UHFFFAOYSA-N	0	0	434.500	3.072	1	30		IEEFRN
CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1cccc(S(N)(=O)=O)n1	ZINC000064559205	563156033	/nfs/dbraw/zinc/15/60/33/563156033.db2.gz	BPEAQTOVXXWKSB-UHFFFAOYSA-N	0	0	435.918	2.171	1	30		IEEFRN
CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OC[C@@H]4C)CC[C@]1(C)[NH3+]	ZINC000071295866	563161686	/nfs/dbraw/zinc/16/16/86/563161686.db2.gz	MTNRFPRGZSJOKQ-ZKOYDURRSA-N	0	0	432.452	2.112	1	30		IEEFRN
C[C@H](O)CNC(=O)COc1ccc(-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)cc1	ZINC000072175313	563165382	/nfs/dbraw/zinc/16/53/82/563165382.db2.gz	LJVMBCSXWASBGC-AWEZNQCLSA-N	0	0	440.463	2.356	1	30		IEEFRN
C[C@@H]1CN(c2noc(C(F)F)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1	ZINC000084742150	563179189	/nfs/dbraw/zinc/17/91/89/563179189.db2.gz	XBLVKULFUQTLPO-GFCCVEGCSA-N	0	0	428.403	2.358	1	30		IEEFRN
COc1ccc(CCN(CCS)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1	ZINC000095562123	563182584	/nfs/dbraw/zinc/18/25/84/563182584.db2.gz	XCPNXHGEZRNITK-UHFFFAOYSA-N	0	0	429.585	2.262	1	30		IEEFRN
CC(C)CS(=O)(=O)C[C@H](NC(=O)c1ccc(-c2cccs2)s1)C(=O)NCC#N	ZINC000095571941	563184678	/nfs/dbraw/zinc/18/46/78/563184678.db2.gz	FNGYFLMRPLYNFW-ZDUSSCGKSA-N	0	0	439.584	2.286	1	30		IEEFRN
C[C@@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(F)c(C#N)c2)C1	ZINC000095572697	563184823	/nfs/dbraw/zinc/18/48/23/563184823.db2.gz	DNRDSQSNTVMZSL-ZDUSSCGKSA-N	0	0	438.463	2.306	1	30		IEEFRN
CC(C)CS(=O)(=O)C[C@H](NC(=O)c1ccc(-c2ccsc2)s1)C(=O)NCC#N	ZINC000095574170	563185234	/nfs/dbraw/zinc/18/52/34/563185234.db2.gz	HPZTYPMDVWPMGS-AWEZNQCLSA-N	0	0	439.584	2.286	1	30		IEEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1C(=O)C3	ZINC000095912812	291329274	/nfs/dbraw/zinc/32/92/74/291329274.db2.gz	GUJLOFLFCRGOMO-XLVHFNPHSA-N	0	0	432.513	2.387	1	30	biogenic,in-vitro	IEEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3O	ZINC000038560549	291329537	/nfs/dbraw/zinc/32/95/37/291329537.db2.gz	JSXKRCUMUDUIGE-HZWKRDQHSA-N	0	0	434.529	2.179	1	30	biogenic,in-vitro	IEEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)[C@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)C3	ZINC000095913483	291329735	/nfs/dbraw/zinc/32/97/35/291329735.db2.gz	YVUFIOMPRJXFAY-AXGDVPTCSA-N	0	0	434.529	2.179	1	30	biogenic,in-vitro	IEEFRN
C=CCC1=C2C(=O)C(OC)(OC)C1[C@@H]1C(OC)(OC)C(=O)C(OC)=C[C@]1(CC=C)[C@H]2OC	ZINC000033833286	291330270	/nfs/dbraw/zinc/33/02/70/291330270.db2.gz	BCJGWXJOKVMZMK-KSCDAYEDSA-N	0	0	448.512	2.357	1	30	biogenic,in-vitro	IEEFRN
CCCCCC/C=C/C(=O)O[C@H]1C(=O)O[C@@H]2C[C@]13[C@H](C)C(=O)C[C@]3(O)[C@]1(COC1=O)[C@@H]2C	ZINC000070455179	291331389	/nfs/dbraw/zinc/33/13/89/291331389.db2.gz	BUKJDPJZMRKDDE-VHWMSXAMSA-N	0	0	448.512	2.260	1	30	biogenic,in-vitro	IEEFRN
COc1ccc(CNC(=O)[C@H](C)OC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)cc1	ZINC000012852333	524064036	/nfs/dbraw/zinc/06/40/36/524064036.db2.gz	ZFRCBDPHPIWDKL-BGHCKBSUSA-N	0	0	428.441	2.413	3	30		IEEFRN
Cc1ccc(/C=c2\s/c(=C(\C#N)C(=O)N3CCCC3)n(Cc3ccco3)c2=O)s1	ZINC000012470236	525966311	/nfs/dbraw/zinc/96/63/11/525966311.db2.gz	HZGNJFVUZQYUIV-ZVEWCUFBSA-N	0	0	425.535	2.047	1	30		IEEFRN
Cc1cc(-c2cccc3ccccc32)c(C#N)c(=S)n1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	ZINC000001642583	562923509	/nfs/dbraw/zinc/92/35/09/562923509.db2.gz	KCKSNTWIIVFYIL-LLVBAIKDSA-N	0	0	438.505	2.190	1	30		IEEFRN
N#Cc1ccc(N(CCCSc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1	ZINC000003962555	562940156	/nfs/dbraw/zinc/94/01/56/562940156.db2.gz	ASTHETADXNXYKI-UHFFFAOYSA-N	0	0	430.515	2.184	1	30		IEEFRN
CCCCOc1ccc(S(=O)(=O)N(C)c2c3c(C)nn(C)c3ncc2C(=O)NO)cc1	ZINC000013489445	562989904	/nfs/dbraw/zinc/98/99/04/562989904.db2.gz	KQYGUXCNMQFLRN-UHFFFAOYSA-N	0	0	447.517	2.400	1	30		IEEFRN
C[C@@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C(CO)CO)C=C2C1=O	ZINC000013816949	563009424	/nfs/dbraw/zinc/00/94/24/563009424.db2.gz	AKAJLCOKYIGUIC-HSZRJFAPSA-N	0	0	443.521	2.212	3	30		IEEFRN
CC(=O)NCc1cccc(-c2csc(NC(=N)NCCNC(=O)c3ccccc3)n2)c1	ZINC000026987856	563038694	/nfs/dbraw/zinc/03/86/94/563038694.db2.gz	HNILUBWECDHYCN-UHFFFAOYSA-N	0	0	436.541	2.412	1	30		IEEFRN
CSCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C	ZINC000027088362	563039158	/nfs/dbraw/zinc/03/91/58/563039158.db2.gz	YLHISSHXLNYLSN-BEFAXECRSA-N	0	0	448.589	2.232	1	30		IEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)OCC)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027555862	563043712	/nfs/dbraw/zinc/04/37/12/563043712.db2.gz	GIGRDMLVEUHHEP-XTHPHDSFSA-N	0	0	440.533	2.130	1	30		IEEFRN
C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc2cccnc21	ZINC000027558273	563044052	/nfs/dbraw/zinc/04/40/52/563044052.db2.gz	QOHQCFPXXORJID-CYBMUJFWSA-N	0	0	430.442	2.228	1	30		IEEFRN
CC1(C)C(=O)N(c2ccc(C#N)c(I)c2)C(=O)N1CCCCO	ZINC000028395581	563054538	/nfs/dbraw/zinc/05/45/38/563054538.db2.gz	GKBQAPYXYXCJAS-UHFFFAOYSA-N	0	0	427.242	2.483	1	30		IEEFRN
C[C@@H]1C[C@H](C)CN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cn2)C1	ZINC000028563402	563057721	/nfs/dbraw/zinc/05/77/21/563057721.db2.gz	DZKALGUJNSRMHC-PHIMTYICSA-N	0	0	428.440	2.287	1	30		IEEFRN
O=C(N[C@@H]1COC[C@@H]1C(=O)NO)c1ccc(Cn2c3ccccc3nc2C(F)(F)F)cc1	ZINC000029038084	563071681	/nfs/dbraw/zinc/07/16/81/563071681.db2.gz	JADBDFQEPJQPBJ-GOEBONIOSA-N	0	0	448.401	2.354	1	30		IEEFRN
CN1C(=O)N(C[C@H](COc2ccc(-c3cccc(C#N)c3)cc2)N(O)C=O)C(=O)C1(C)C	ZINC000029327124	563077994	/nfs/dbraw/zinc/07/79/94/563077994.db2.gz	QQFFLMZJIVBXJZ-LJQANCHMSA-N	0	0	436.468	2.493	1	30		IEEFRN
CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3ccsc3CO)n2)cc1	ZINC000038151277	563096570	/nfs/dbraw/zinc/09/65/70/563096570.db2.gz	WXXPHDFRDIYFEP-UHFFFAOYSA-N	0	0	442.522	2.090	1	30		IEEFRN
O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OC[C@@H](O)CO	ZINC000040430696	563103502	/nfs/dbraw/zinc/10/35/02/563103502.db2.gz	BVWCPPBBYIDQHX-LSGPFPFOSA-N	0	0	430.258	2.312	1	30		IEEFRN
COc1ccc(S(=O)(=O)N[C@H](C2=CC(=O)c3c(O)ccc(O)c3C2=O)C(C)C)cc1	ZINC000040833955	563107090	/nfs/dbraw/zinc/10/70/90/563107090.db2.gz	KUXYOQWCVFUUPJ-FQEVSTJZSA-N	0	0	431.466	2.415	1	30		IEEFRN
O=C1c2ccccc2C(=O)N1C/C=C/Cn1cc(C#CCCc2ccccc2)c(=O)[nH]c1=O	ZINC000040974361	563115136	/nfs/dbraw/zinc/11/51/36/563115136.db2.gz	XDTAMSNIWLJVHW-CMDGGOBGSA-N	0	0	439.471	2.373	1	30		IEEFRN
O=C(NO)c1cnc(N2CCN([C@@H](/C=C/c3ccc(-c4ccccc4)cc3)CO)CC2)nc1	ZINC000045375343	563133721	/nfs/dbraw/zinc/13/37/21/563133721.db2.gz	YNDXKTMBUARZGX-HDFUYHJRSA-N	0	0	445.523	2.459	1	30		IEEFRN
CN(O)C(=O)c1cc2c(C(=O)N3CCC[C@@H]3CO)cn(Cc3ccc(F)cc3)c2cn1	ZINC000064573226	563156426	/nfs/dbraw/zinc/15/64/26/563156426.db2.gz	RZQDOGRXUQWBRQ-MRXNPFEDSA-N	0	0	426.448	2.282	1	30		IEEFRN
C=C1[C@H]2C[C@@]3(C(=O)[C@@H](OC(C)=O)[C@@H]4[C@](C)(COC(C)=O)CC[C@H](O)[C@@]4(C)[C@@H]3CC2)[C@@H]1O	ZINC000066263967	563161014	/nfs/dbraw/zinc/16/10/14/563161014.db2.gz	YLAQTEHVFWEICH-MQAPUGLSSA-N	0	0	434.529	2.181	1	30		IEEFRN
C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23CC(c2ccccc2[N+](=O)[O-])=NO3)[C@]2(C)C(=O)C=C[C@@]12O	ZINC000072142898	563164896	/nfs/dbraw/zinc/16/48/96/563164896.db2.gz	XWWCQQMTMBPUPA-GMHQKQAGSA-N	0	0	426.425	2.306	1	30		IEEFRN
C[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(F)c(C#N)c2)C1	ZINC000095572698	563184849	/nfs/dbraw/zinc/18/48/49/563184849.db2.gz	DNRDSQSNTVMZSL-CYBMUJFWSA-N	0	0	438.463	2.306	1	30		IEEFRN
C=CCCCCCCCC(=O)N(C)[C@@H](CC[S@](C)=O)C(=O)N[C@H]1CCCCNC1=O	ZINC000095591217	563190215	/nfs/dbraw/zinc/19/02/15/563190215.db2.gz	KLUDSSOBSZABAT-XYSIDCHVSA-N	0	0	441.638	2.284	1	30		IEEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]1(C)[C@H](C(=O)C3)C(C)(C)[C@@H](OC(C)=O)C[C@@H]1OC(C)=O	ZINC000014812218	291329273	/nfs/dbraw/zinc/32/92/73/291329273.db2.gz	YVMIOJMVICZZJA-IWTIALIESA-N	0	0	432.513	2.387	1	30	biogenic,in-vitro	IEEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]1(C)[C@H](C[C@@H]3OC(C)=O)C(C)(C)[C@@H](O)C[C@@H]1O	ZINC000095909325	291329733	/nfs/dbraw/zinc/32/97/33/291329733.db2.gz	BWNCOFSOWNRBFN-FHDAQICNSA-N	0	0	434.529	2.179	1	30	biogenic,in-vitro	IEEFRN
COc1c(O)ccc2c1C#CCc1cc(cc(OCO)c1O)CC[C@@H](O)CC(=O)CC2	ZINC000085626668	291334220	/nfs/dbraw/zinc/33/42/20/291334220.db2.gz	DGMIMOXCJVXHIM-GOSISDBHSA-N	0	0	426.465	2.228	1	30	biogenic,in-vitro	IEEFRN
Cc1cc(O)c2c(O)c(CC3=C4C=C(C)OC=C4[C@H](O)[C@@](C)(O)C3=O)c(=O)c(C)c-2o1	ZINC000103237817	560052358	/nfs/dbraw/zinc/05/23/58/560052358.db2.gz	HCHRGLQLQWKNMJ-GOTSBHOMSA-N	0	0	426.421	2.173	1	30	biogenic,in-vitro	IEEFRN
O=S(=O)(N/N=C/c1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1)c1ccccc1	ZINC000001617218	562923165	/nfs/dbraw/zinc/92/31/65/562923165.db2.gz	JKCGIPKBFKFLJD-YHARCJFQSA-N	0	0	442.522	2.311	1	30		IEEFRN
O=C1Nc2ccc(Br)cc2/C1=N/N1C(=O)C(=O)N(C2CCCCC2)C1=S	ZINC000006041455	562946057	/nfs/dbraw/zinc/94/60/57/562946057.db2.gz	FHQBNVOBEHKWDQ-UHFFFAOYSA-N	0	0	435.303	2.394	1	30		IEEFRN
CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N\OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O	ZINC000008035743	562949005	/nfs/dbraw/zinc/94/90/05/562949005.db2.gz	FTLDCABHDXBNSD-BXEDAJGDSA-N	0	0	437.533	2.465	1	30		IEEFRN
CCCCCC(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1	ZINC000013478641	562989228	/nfs/dbraw/zinc/98/92/28/562989228.db2.gz	FERHLTXDCGFPRD-XMSQKQJNSA-N	0	0	425.489	2.068	3	30		IEEFRN
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1)NO	ZINC000013561010	562994257	/nfs/dbraw/zinc/99/42/57/562994257.db2.gz	KCYFTCQGZAVPRC-UHFFFAOYSA-N	0	0	433.364	2.310	1	30		IEEFRN
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)[C@@H](S)CC(=O)OC	ZINC000013731982	563001916	/nfs/dbraw/zinc/00/19/16/563001916.db2.gz	RXFIBNVNUQIYSK-WDSOQIARSA-N	0	0	433.574	2.465	1	30		IEEFRN
CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(F)cc1)CC(=O)NO)C(C)(C)C	ZINC000013741996	563003376	/nfs/dbraw/zinc/00/33/76/563003376.db2.gz	LNSULHYVZXTWFG-RDTXWAMCSA-N	0	0	425.501	2.163	1	30		IEEFRN
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](c2ccccc2)N2C(=O)CCC2=O)CC1	ZINC000013833304	563011754	/nfs/dbraw/zinc/01/17/54/563011754.db2.gz	KSOJRNIWBLEKEZ-VXKWHMMOSA-N	0	0	445.523	2.379	1	30		IEEFRN
COc1ccc(S(=O)(=O)N2CC(C)(C)[C@@H](COCc3ccccc3)[C@@H]2C(=O)NO)cc1	ZINC000013864011	563013478	/nfs/dbraw/zinc/01/34/78/563013478.db2.gz	ZAVWWISQYKVWCT-VQTJNVASSA-N	0	0	448.541	2.433	1	30		IEEFRN
COC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)CCCCCCC(=O)NO	ZINC000016052595	563020900	/nfs/dbraw/zinc/02/09/00/563020900.db2.gz	UPYGSQPRAHMDPD-HNNXBMFYSA-N	0	0	429.311	2.495	1	30	in-vivo	IEEFRN
COc1cc2nc(N3CCN(C(=O)[C@@H]4O[C@@H]4c4ccccc4)CC3)nc(N)c2cc1OC	ZINC000025963662	563027586	/nfs/dbraw/zinc/02/75/86/563027586.db2.gz	HCCHLOLDFKYQCN-WOJBJXKFSA-N	0	0	435.484	2.018	1	30		IEEFRN
O=C([O-])CCC(=O)OCCN1c2ccc(Cl)cc2C(c2ccccc2)[N+](=O)CC1=O	ZINC000026158374	563029113	/nfs/dbraw/zinc/02/91/13/563029113.db2.gz	FXFRYNOSIGOOJD-UHFFFAOYSA-N	0	0	430.844	2.442	1	30		IEEFRN
CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1	ZINC000026176093	563029513	/nfs/dbraw/zinc/02/95/13/563029513.db2.gz	LBZOGBFXCHOCBC-ZCNNSNEGSA-N	0	0	433.549	2.197	1	30		IEEFRN
C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc2cccnc21	ZINC000026375733	563031039	/nfs/dbraw/zinc/03/10/39/563031039.db2.gz	UPOQKNRTSRRUGU-CYBMUJFWSA-N	0	0	430.442	2.228	1	30		IEEFRN
COc1ccc(S(=O)(=O)N2CCC(Oc3ccccc3)CC2)c(C(=O)NO)c1OC	ZINC000026499577	563032733	/nfs/dbraw/zinc/03/27/33/563032733.db2.gz	RFLCSJBVTOHUGE-UHFFFAOYSA-N	0	0	436.486	2.055	1	30		IEEFRN
CC(C)(C)O/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@H]1C[NH3+]	ZINC000027109920	563040117	/nfs/dbraw/zinc/04/01/17/563040117.db2.gz	UHSGHSLJMPINEA-BDFCVOJHSA-N	0	0	431.468	2.135	1	30		IEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)CCC)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027555872	563043708	/nfs/dbraw/zinc/04/37/08/563043708.db2.gz	RZZDZVCWFUILKN-ZVPDIVGLSA-N	0	0	438.561	2.300	1	30		IEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)OCC)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027555866	563043717	/nfs/dbraw/zinc/04/37/17/563043717.db2.gz	GIGRDMLVEUHHEP-IULFFSAWSA-N	0	0	440.533	2.130	1	30		IEEFRN
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc(C#N)o4)CC3)c(F)c2)C(=O)O1	ZINC000028526181	563056845	/nfs/dbraw/zinc/05/68/45/563056845.db2.gz	GGOBOJAEHIPWMV-IBGZPJMESA-N	0	0	441.463	2.074	1	30		IEEFRN
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(COC(C)=O)C(=O)C=CC(C)(C)[C@H]1[C@H](OC(C)=O)C3=O	ZINC000028708327	563062276	/nfs/dbraw/zinc/06/22/76/563062276.db2.gz	ZDAKMKQSMXAKGB-YMYLCEDPSA-N	0	0	428.481	2.373	1	30		IEEFRN
CC(C)S(=O)(=O)n1c2ccncc2n(Cc2nc3ccccc3n2CCCC#N)c1=O	ZINC000028821622	563065465	/nfs/dbraw/zinc/06/54/65/563065465.db2.gz	LURRDOOCNMDCML-UHFFFAOYSA-N	0	0	438.513	2.486	1	30		IEEFRN
CN(O)C(=O)COCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C	ZINC000029058831	563073597	/nfs/dbraw/zinc/07/35/97/563073597.db2.gz	PLGZGEBVJIRKLN-UHFFFAOYSA-N	0	0	427.387	2.128	1	30		IEEFRN
O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C3CC3)nc3ccccn32)cc1	ZINC000029127200	563074803	/nfs/dbraw/zinc/07/48/03/563074803.db2.gz	FPQFSGNFLIZLQV-RBUKOAKNSA-N	0	0	434.496	2.443	1	30		IEEFRN
O=C1c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2C(=O)C(N2CC2)=C1N1CC1	ZINC000029234917	563077009	/nfs/dbraw/zinc/07/70/09/563077009.db2.gz	GRZAPYUTJISHPU-UHFFFAOYSA-N	0	0	430.869	2.330	1	30		IEEFRN
CN1C(=O)N(C[C@@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C(=O)C1(C)C	ZINC000029338033	563078237	/nfs/dbraw/zinc/07/82/37/563078237.db2.gz	MIXVCULNWAELJE-IBGZPJMESA-N	0	0	436.468	2.493	1	30		IEEFRN
C=C(C)C(=O)O[C@@H]1C/C(C)=C\[C@H](OC(C)=O)C[C@](C)(O)/C=C2/OC(=O)C(COC(C)=O)=C21	ZINC000031769459	563083500	/nfs/dbraw/zinc/08/35/00/563083500.db2.gz	SBZYIOCHWBZFIG-FHIRRPESSA-N	0	0	448.468	2.198	1	30		IEEFRN
O=C(CCCCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1)NO	ZINC000035079655	563089246	/nfs/dbraw/zinc/08/92/46/563089246.db2.gz	VTSLJCSOQLHIIV-LJQANCHMSA-N	0	0	442.472	2.466	1	30		IEEFRN
C=C1C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O	ZINC000040818018	563106970	/nfs/dbraw/zinc/10/69/70/563106970.db2.gz	DEFOZIFYUBUHHU-TXTYPXRISA-N	0	0	432.488	2.387	1	30		IEEFRN
C=C(C)[C@H]1Cc2oc(cc2C(=O)OC)[C@H]2O[C@]2(C)C[C@@H]2OC(=O)[C@]3(O[C@@H]23)[C@H](OC(C)=O)C1	ZINC000040877377	563109480	/nfs/dbraw/zinc/10/94/80/563109480.db2.gz	QFVLPFJFNHETFU-XFWUOHGQSA-N	0	0	446.452	2.420	1	30		IEEFRN
Cc1cc2cc(NC(=N[C@H]3CCCCN(CC(=O)N4C[C@@H]5C[C@@H]5C4)C3=O)NC#N)ccc2o1	ZINC000043121616	563118914	/nfs/dbraw/zinc/11/89/14/563118914.db2.gz	FIQHROLGLCWVFZ-NSHGMRRFSA-N	0	0	448.527	2.439	1	30		IEEFRN
CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)C[C@@]1(C)[NH3+]	ZINC000045298689	563128872	/nfs/dbraw/zinc/12/88/72/563128872.db2.gz	VNTUIVLTGQIMBU-PUDRWSQFSA-N	0	0	440.422	2.267	1	30		IEEFRN
CNS(=O)(=O)CCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C	ZINC000049781440	563139520	/nfs/dbraw/zinc/13/95/20/563139520.db2.gz	AGSCTHMUNVWIEG-UHFFFAOYSA-N	0	0	448.492	2.228	1	30		IEEFRN
CC(=O)OC[C@H](C)C1=C(OC(C)=O)[C@H](O)C2=C(C1=O)[C@@H]1C[C@H]3C(C)(C)CCC[C@]23C(=O)O1	ZINC000049792851	563139844	/nfs/dbraw/zinc/13/98/44/563139844.db2.gz	OHBCQBLMPCGYAH-ZXAMVPOBSA-N	0	0	446.496	2.385	1	30		IEEFRN
CN1C=C(C(=O)NCc2ccc(Cl)cc2)C(=O)C2=CC(CN3CCOCC3)S[C@H]21	ZINC000058503136	563143681	/nfs/dbraw/zinc/14/36/81/563143681.db2.gz	RWCVKXQOEZHROS-LAUBAEHRSA-N	0	0	433.961	2.260	1	30		IEEFRN
CC(C)N1C(=O)[C@]2(C)O[C@](C)(C1=O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12	ZINC000058599368	563145710	/nfs/dbraw/zinc/14/57/10/563145710.db2.gz	JHSQCUULNDDNJI-GOFCXKROSA-N	0	0	449.385	2.007	1	30		IEEFRN
C#CC[NH2+]CCS(=O)(=O)N(Cc1ccc(Br)cc1)[C@@H](CC(C)C)C(=O)[O-]	ZINC000061943371	563151028	/nfs/dbraw/zinc/15/10/28/563151028.db2.gz	HVAOUUILIGJUFQ-KRWDZBQOSA-N	0	0	445.379	2.303	3	30		IEEFRN
CCO/N=C1\C[C@H]([NH3+])CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)C1	ZINC000066080085	563157896	/nfs/dbraw/zinc/15/78/96/563157896.db2.gz	HVLWJGFOJZJVHC-OCXGNILBSA-N	0	0	432.452	2.112	1	30		IEEFRN
CCO/N=C1\C[C@@H]([NH2+]C)CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)C1	ZINC000066080194	563157979	/nfs/dbraw/zinc/15/79/79/563157979.db2.gz	LSFTUKLDNLLZRF-NQYNXFSVSA-N	0	0	446.479	2.373	1	30		IEEFRN
CCO/N=C1\C[C@H]([NH2+]C)CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)C1	ZINC000066080193	563157981	/nfs/dbraw/zinc/15/79/81/563157981.db2.gz	LSFTUKLDNLLZRF-AHWMFNNISA-N	0	0	446.479	2.373	1	30		IEEFRN
N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)cc1	ZINC000066167356	563159876	/nfs/dbraw/zinc/15/98/76/563159876.db2.gz	AVLXSCZSESAVBL-UHFFFAOYSA-N	0	0	436.537	2.368	1	30		IEEFRN
COS(=O)(=O)OCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	ZINC000073316854	563172510	/nfs/dbraw/zinc/17/25/10/563172510.db2.gz	BGOMXJFOPCGPMZ-SFHVURJKSA-N	0	0	437.470	2.323	1	30		IEEFRN
CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)CC[C@H]1[NH2+]C	ZINC000095592044	563190466	/nfs/dbraw/zinc/19/04/66/563190466.db2.gz	NMSALUBYGVIRFI-GUTJXLKISA-N	0	0	446.479	2.373	1	30		IEEFRN
N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@@H]3CC[C@H](O)C3)n2)CC1	ZINC000096173493	563195887	/nfs/dbraw/zinc/19/58/87/563195887.db2.gz	VGGGGLJNKBHGSZ-MSOLQXFVSA-N	0	0	445.527	2.308	1	30		IEEFRN
C=C[C@H]1C[N+]2([O-])CC[C@]3(C(=O)Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000238784665	717163762	/nfs/dbraw/zinc/16/37/62/717163762.db2.gz	NNCQFOGYRMXDQB-NQHWVDMSSA-N	0	0	428.485	2.497	1	30		IEEFRN
C=C1C(=O)[C@]23C[C@@]1(O)C[C@H](O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1CC3	ZINC000033833872	291329271	/nfs/dbraw/zinc/32/92/71/291329271.db2.gz	GNTVNVHWPBXBQA-HADVILGZSA-N	0	0	434.529	2.323	1	30	biogenic,in-vitro	IEEFRN
C=C(C)C(=O)O[C@@H]1[C@@H](OC(=O)C(=C)C)[C@@H]2[C@@H](C[C@@H](C)/C=C\C(=O)[C@]1(C)O)OC(=O)[C@H]2C	ZINC000103559711	291329280	/nfs/dbraw/zinc/32/92/80/291329280.db2.gz	QKHWCPZASAUSKY-LNABYQBSSA-N	0	0	434.485	2.056	1	30	biogenic,in-vitro	IEEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](O)[C@@H]3OC(C)=O	ZINC000033831428	291329554	/nfs/dbraw/zinc/32/95/54/291329554.db2.gz	XZPDAMUMGORTPO-HZWKRDQHSA-N	0	0	434.529	2.179	1	30	biogenic,in-vitro	IEEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1C(=O)[C@@H]3OC(C)=O	ZINC000038799900	291329560	/nfs/dbraw/zinc/32/95/60/291329560.db2.gz	CSRIDJYCMMMNHL-NHDYIFQQSA-N	0	0	432.513	2.387	1	30	biogenic,in-vitro	IEEFRN
C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@@H]12	ZINC000008035800	562949096	/nfs/dbraw/zinc/94/90/96/562949096.db2.gz	JDZDAICZQBFFBZ-LLBDPZTRSA-N	0	0	446.450	2.008	1	30		IEEFRN
C=CCn1c2nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n(C)c2c(=O)n(CC=C)c1=O	ZINC000012405402	562981953	/nfs/dbraw/zinc/98/19/53/562981953.db2.gz	PKXGLVDAOOCYSL-MDZDMXLPSA-N	0	0	438.484	2.465	1	30		IEEFRN
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2coc3cc(O)ccc23)CC1	ZINC000013121208	562984640	/nfs/dbraw/zinc/98/46/40/562984640.db2.gz	FAJVOPOEYFDTQH-UHFFFAOYSA-N	0	0	425.466	2.086	3	30		IEEFRN
CC(C)c1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC[C@@H]2C(=O)NO)cc1	ZINC000013441650	562986440	/nfs/dbraw/zinc/98/64/40/562986440.db2.gz	XMCYAYXTCCGUCU-DYESRHJHSA-N	0	0	448.541	2.408	1	30		IEEFRN
C=C(C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1	ZINC000013478671	562989224	/nfs/dbraw/zinc/98/92/24/562989224.db2.gz	JLWVFXZQMVPNFD-HYBUGGRVSA-N	0	0	432.480	2.464	3	30		IEEFRN
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1cccc(Cl)c1	ZINC000013492524	562990617	/nfs/dbraw/zinc/99/06/17/562990617.db2.gz	LUDXTOOSADNGBU-MOPGFXCFSA-N	0	0	436.940	2.321	1	30		IEEFRN
COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCCOc3ccccc3)CC2)cc1	ZINC000013521048	562991192	/nfs/dbraw/zinc/99/11/92/562991192.db2.gz	FBLQAKOTTHGGBJ-UHFFFAOYSA-N	0	0	448.541	2.278	1	30		IEEFRN
COc1ccc(CN2CCC(C(=O)NO)(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1	ZINC000013521030	562991198	/nfs/dbraw/zinc/99/11/98/562991198.db2.gz	KLYIBVBIKFMTRO-UHFFFAOYSA-N	0	0	434.514	2.018	1	30		IEEFRN
CC(C)[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C	ZINC000013527941	562991892	/nfs/dbraw/zinc/99/18/92/562991892.db2.gz	GCMAQTFFEHYZIW-AABGKKOBSA-N	0	0	431.533	2.268	1	30		IEEFRN
N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(CC2CC2)C1	ZINC000013918411	563014052	/nfs/dbraw/zinc/01/40/52/563014052.db2.gz	BPQMLXHICRTFEQ-QPPBQGQZSA-N	0	0	430.593	2.316	1	30		IEEFRN
COCCOCC(=O)Nc1cc(OC)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl	ZINC000014956058	563015826	/nfs/dbraw/zinc/01/58/26/563015826.db2.gz	DBLOWYAMHAQECD-UHFFFAOYSA-N	0	0	434.840	2.256	1	30		IEEFRN
CCCCCC[C@H]1C(=O)N[C@H](C(=O)NC)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO	ZINC000026637797	563034283	/nfs/dbraw/zinc/03/42/83/563034283.db2.gz	MTBJWVRZEFKYMZ-AABGKKOBSA-N	0	0	433.549	2.341	1	30		IEEFRN
COc1cc(Oc2ccc(S(=O)(=O)C[C@@H](C)C(=O)NO)cc2)cc(OC)c1OC	ZINC000026739684	563036220	/nfs/dbraw/zinc/03/62/20/563036220.db2.gz	LUOBAMXDTNOZAD-GFCCVEGCSA-N	0	0	425.459	2.420	1	30		IEEFRN
CN(/N=C/c1c2ccccc2c(/C=N/N(C)C2=NCCN2)c2ccccc12)C1=NCCN1	ZINC000027562008	563044292	/nfs/dbraw/zinc/04/42/92/563044292.db2.gz	CWKQXCLFMAWISV-CMNXJCJSSA-N	0	0	426.528	2.443	1	30		IEEFRN
COC(=O)c1ccccc1N1CCC(O)(CNc2nccc(C)c2NC(=O)CC#N)CC1	ZINC000028352530	563053225	/nfs/dbraw/zinc/05/32/25/563053225.db2.gz	SJXQJZNXMLGNFQ-UHFFFAOYSA-N	0	0	437.500	2.472	1	30		IEEFRN
CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(N3CCCCC3)cc2)CC1	ZINC000028824156	563066042	/nfs/dbraw/zinc/06/60/42/563066042.db2.gz	VGPYFLOGOCAANA-CVKSISIWSA-N	0	0	438.536	2.384	1	30		IEEFRN
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/CCc1ccccc1)CC(=O)NO	ZINC000028825757	563066323	/nfs/dbraw/zinc/06/63/23/563066323.db2.gz	RTWRPNRMLWESPM-VLBBBODESA-N	0	0	448.523	2.396	1	30		IEEFRN
O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)s1	ZINC000028963477	563070873	/nfs/dbraw/zinc/07/08/73/563070873.db2.gz	NDDBGRAAXATVPM-UHFFFAOYSA-N	0	0	444.538	2.440	1	30		IEEFRN
CC#CCOc1ccc(S(=O)(=O)[C@H](C(=O)NO)C2CCN(OC(C)(C)C)CC2)cc1	ZINC000034802402	563087703	/nfs/dbraw/zinc/08/77/03/563087703.db2.gz	VAQBMYMELLMZQZ-IBGZPJMESA-N	0	0	438.546	2.179	1	30		IEEFRN
CC#CCOc1ccc(S(=O)(=O)[C@@H](C(=O)NO)C2CCN(OC(C)(C)C)CC2)cc1	ZINC000034802403	563087708	/nfs/dbraw/zinc/08/77/08/563087708.db2.gz	VAQBMYMELLMZQZ-LJQANCHMSA-N	0	0	438.546	2.179	1	30		IEEFRN
COc1ccc(CCNC(=O)[C@H](CCCCCC(=O)NO)NC(=O)c2ccco2)cc1	ZINC000035079654	563089244	/nfs/dbraw/zinc/08/92/44/563089244.db2.gz	LTTGJEVYQFCNFG-SFHVURJKSA-N	0	0	431.489	2.201	1	30		IEEFRN
Cc1cc(C#N)c(C(F)(F)F)cc1N1C(=O)C(C)(C)N(CCCS(N)(=O)=O)C1=S	ZINC000038269420	563097331	/nfs/dbraw/zinc/09/73/31/563097331.db2.gz	PDYDQIVWTLVZMD-UHFFFAOYSA-N	0	0	448.492	2.276	1	30		IEEFRN
N#Cc1ccc([C@@H](c2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1	ZINC000040410914	563101656	/nfs/dbraw/zinc/10/16/56/563101656.db2.gz	SGRBZPZPWNVVPZ-INIZCTEOSA-N	0	0	434.275	2.132	1	30		IEEFRN
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2CC[C@@H]3OC(=O)c2cccnc2)C1=O	ZINC000040504782	563104229	/nfs/dbraw/zinc/10/42/29/563104229.db2.gz	LUOBPUPOGMXVQZ-ZDUSSCGKSA-N	0	0	425.397	2.080	1	30		IEEFRN
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2CC[C@H]3OC(=O)c2cccnc2)C1=O	ZINC000040504785	563104302	/nfs/dbraw/zinc/10/43/02/563104302.db2.gz	LUOBPUPOGMXVQZ-CYBMUJFWSA-N	0	0	425.397	2.080	1	30		IEEFRN
O=C(NCCCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NO)OCc1ccccc1	ZINC000040980106	563115584	/nfs/dbraw/zinc/11/55/84/563115584.db2.gz	GZJCQGRTERPORI-SFHVURJKSA-N	0	0	444.444	2.295	1	30		IEEFRN
CCO/N=C1/CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3[C@@H](C)COC)C[C@]1(C)[NH3+]	ZINC000045301517	563129304	/nfs/dbraw/zinc/12/93/04/563129304.db2.gz	AJRDZROBNGPJBY-WAVONQRYSA-N	0	0	448.495	2.366	1	30		IEEFRN
O=C(CCCCCNC(=O)NC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1)NO	ZINC000049046263	563136594	/nfs/dbraw/zinc/13/65/94/563136594.db2.gz	NDMLEXAVXKGATA-UHFFFAOYSA-N	0	0	426.473	2.373	1	30		IEEFRN
CCOCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCOCC3)cnc21	ZINC000064512482	563154165	/nfs/dbraw/zinc/15/41/65/563154165.db2.gz	GXPZNUVLOWCPSS-UHFFFAOYSA-N	0	0	448.483	2.448	1	30		IEEFRN
Cc1cc(Nc2nc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)nn3cccc23)n[nH]1	ZINC000066105067	563158757	/nfs/dbraw/zinc/15/87/57/563158757.db2.gz	ZAKOKIKZDMKTLC-UHFFFAOYSA-N	0	0	427.472	2.339	1	30		IEEFRN
C=CCN1c2ccccc2[C@]23CCC(=O)N(CC=C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]13	ZINC000066123314	563159350	/nfs/dbraw/zinc/15/93/50/563159350.db2.gz	CJIFBHFOGAAMJL-YKSBVNFPSA-N	0	0	435.480	2.120	1	30		IEEFRN
C=CCN1c2ccccc2[C@@]23CCC(=O)N(CC=C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]13	ZINC000066123315	563159359	/nfs/dbraw/zinc/15/93/59/563159359.db2.gz	CJIFBHFOGAAMJL-HYBUGGRVSA-N	0	0	435.480	2.120	1	30		IEEFRN
O=C(/N=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)C(=O)C(=O)N2CN1CCOCC1	ZINC000073170191	563169846	/nfs/dbraw/zinc/16/98/46/563169846.db2.gz	NPFUAGBHJBFJCK-WSDLNYQXSA-N	0	0	437.412	2.065	1	30		IEEFRN
CC(C)CS(=O)(=O)C[C@@H](NC(=O)c1ccc(-c2cccs2)s1)C(=O)NCC#N	ZINC000095571942	563184701	/nfs/dbraw/zinc/18/47/01/563184701.db2.gz	FNGYFLMRPLYNFW-CYBMUJFWSA-N	0	0	439.584	2.286	1	30		IEEFRN
CC(C)CS(=O)(=O)C[C@@H](NC(=O)c1ccc(-c2ccsc2)s1)C(=O)NCC#N	ZINC000095574171	563185236	/nfs/dbraw/zinc/18/52/36/563185236.db2.gz	HPZTYPMDVWPMGS-CQSZACIVSA-N	0	0	439.584	2.286	1	30		IEEFRN
CON1CCN=C1Nc1ccc(NC(=O)Nc2ccc(NC3=NCCN3OC)cc2)cc1	ZINC000095585396	563188809	/nfs/dbraw/zinc/18/88/09/563188809.db2.gz	HYBNUCRBPOTJHD-UHFFFAOYSA-N	0	0	438.492	2.239	1	30		IEEFRN
C=C1[C@@H](O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]1(C)[C@H](C(=O)C3)C(C)(C)[C@@H](OC(C)=O)C[C@@H]1O	ZINC000095912333	291330111	/nfs/dbraw/zinc/33/01/11/291330111.db2.gz	VCNXZJKRQVEODK-QAASTJQLSA-N	0	0	434.529	2.179	1	30	biogenic,in-vitro	IEEFRN
CC(C)(C)NC(=O)CCN(/N=C\c1ccc([N+](=O)[O-])o1)C1=NS(=O)(=O)c2ccccc21	ZINC000013139469	518722935	/nfs/dbraw/zinc/72/29/35/518722935.db2.gz	FMDNNLGPWSMARV-NDENLUEZSA-N	0	0	447.473	2.278	1	30		IEEFRN
O=C1c2nc[nH]c2C(=O)C2=C1NCCC21C=C(Br)C(=O)C(Br)=C1	ZINC000001644216	562923645	/nfs/dbraw/zinc/92/36/45/562923645.db2.gz	XRCFQKKSALLZAF-UHFFFAOYSA-N	0	0	439.063	2.163	1	30		IEEFRN
COc1ccc(C(=O)CC(C)=C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)cc1	ZINC000003926633	562939350	/nfs/dbraw/zinc/93/93/50/562939350.db2.gz	NIRHLZMZSFNIRU-LFHFVPMRSA-N	0	0	434.529	2.126	1	30		IEEFRN
C=C(C)C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)C[C@@H]1C(N)=O	ZINC000008694112	562963708	/nfs/dbraw/zinc/96/37/08/562963708.db2.gz	HSLWTNAEZZMYNE-HYBUGGRVSA-N	0	0	432.480	2.464	3	30		IEEFRN
COc1ccccc1CNC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1	ZINC000009529862	562972980	/nfs/dbraw/zinc/97/29/80/562972980.db2.gz	QHZFQSJSYNCYIO-WMZOPIPTSA-N	0	0	431.539	2.115	3	30		IEEFRN
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CC(C)C	ZINC000013437598	562986085	/nfs/dbraw/zinc/98/60/85/562986085.db2.gz	KQKNCQBWECCFKI-AABGKKOBSA-N	0	0	433.549	2.002	1	30		IEEFRN
O=C(NO)[C@H]1Cc2cc(O)c(O)cc2CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1	ZINC000013472390	562988038	/nfs/dbraw/zinc/98/80/38/562988038.db2.gz	QSCONFSUAGVLFJ-LJQANCHMSA-N	0	0	440.477	2.386	1	30		IEEFRN
Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2cccc3c2NCCC3)c1	ZINC000013489457	562989850	/nfs/dbraw/zinc/98/98/50/562989850.db2.gz	NQYMEHAKUYRQEP-UHFFFAOYSA-N	0	0	434.518	2.095	1	30		IEEFRN
Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2cccc3cccnc32)c1	ZINC000013489455	562989906	/nfs/dbraw/zinc/98/99/06/562989906.db2.gz	LJKJQNLEYFOZHU-UHFFFAOYSA-N	0	0	430.486	2.285	1	30		IEEFRN
COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3cccc(OC)c3)CC2)cc1	ZINC000013520956	562991188	/nfs/dbraw/zinc/99/11/88/562991188.db2.gz	LCQNQVIUMDNDJS-UHFFFAOYSA-N	0	0	434.514	2.018	1	30		IEEFRN
COc1ccc(CCN2CCC(C(=O)NO)(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1	ZINC000013521035	562991266	/nfs/dbraw/zinc/99/12/66/562991266.db2.gz	VUXKPYYMTYYYCJ-UHFFFAOYSA-N	0	0	448.541	2.060	1	30		IEEFRN
O=C([O-])C[C@@H](C#Cc1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)CCC2CC[NH2+]CC2)C1	ZINC000013803103	563008121	/nfs/dbraw/zinc/00/81/21/563008121.db2.gz	AFEBUYQIVROWSL-FGZHOGPDSA-N	0	0	439.556	2.016	1	30		IEEFRN
C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc2cccnc21	ZINC000013863178	563013300	/nfs/dbraw/zinc/01/33/00/563013300.db2.gz	UPOQKNRTSRRUGU-ZDUSSCGKSA-N	0	0	430.442	2.228	1	30		IEEFRN
N#Cc1ncc2nc1OCCCCCOc1cc(C[C@H](O)CO)c(Cl)cc1NC(=O)N2	ZINC000014958350	563016025	/nfs/dbraw/zinc/01/60/25/563016025.db2.gz	YYSMKAGSMQQLQI-ZDUSSCGKSA-N	0	0	447.879	2.483	1	30		IEEFRN
COc1cc2nc(N3CCN(C(=O)[C@@H]4O[C@H]4c4ccccc4)CC3)nc(N)c2cc1OC	ZINC000025963672	563027728	/nfs/dbraw/zinc/02/77/28/563027728.db2.gz	HCCHLOLDFKYQCN-VQTJNVASSA-N	0	0	435.484	2.018	1	30		IEEFRN
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](S)CC(=O)OC)[C@@H](C)OCc1ccccc1	ZINC000027324634	563041510	/nfs/dbraw/zinc/04/15/10/563041510.db2.gz	MBNSXGLWMMYBCN-UIXUWTQFSA-N	0	0	438.590	2.346	1	30		IEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)OCC)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027555864	563043724	/nfs/dbraw/zinc/04/37/24/563043724.db2.gz	GIGRDMLVEUHHEP-RPRAUIOXSA-N	0	0	440.533	2.130	1	30		IEEFRN
COc1cc2c(cc1OC)[C@H](C(C)C)N(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2	ZINC000028477082	563055852	/nfs/dbraw/zinc/05/58/52/563055852.db2.gz	SZJRQDUCFNDXRI-ZJBJCVSYSA-N	0	0	428.533	2.018	1	30		IEEFRN
C[C@H]1C[C@H](C)CN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cn2)C1	ZINC000028563405	563057714	/nfs/dbraw/zinc/05/77/14/563057714.db2.gz	DZKALGUJNSRMHC-QWRGUYRKSA-N	0	0	428.440	2.287	1	30		IEEFRN
O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c3c(nc4ccccc42)OCC3)cc1	ZINC000028821973	563065544	/nfs/dbraw/zinc/06/55/44/563065544.db2.gz	MFRQARGKGNZAFB-RBBKRZOGSA-N	0	0	447.491	2.401	1	30		IEEFRN
Cc1cc(N2CCOCC2)cc2nc(-c3c(NCCn4cc(C#N)cn4)cc[nH]c3=O)[nH]c21	ZINC000029040935	563072052	/nfs/dbraw/zinc/07/20/52/563072052.db2.gz	AIDPYGNJDVIIOF-UHFFFAOYSA-N	0	0	444.499	2.244	1	30		IEEFRN
CN1C(=O)N(C[C@@H](COc2ccc(-c3cccc(C#N)c3)cc2)N(O)C=O)C(=O)C1(C)C	ZINC000029327119	563077992	/nfs/dbraw/zinc/07/79/92/563077992.db2.gz	QQFFLMZJIVBXJZ-IBGZPJMESA-N	0	0	436.468	2.493	1	30		IEEFRN
C[C@H]1CC[C@H]2[C@@H](C=C[C@H](C)[C@@H]2C(=O)c2c(O)c([C@]3(O)CC[C@@H](O)[C@H]4O[C@H]43)c[nH]c2=O)C1	ZINC000036378815	563093563	/nfs/dbraw/zinc/09/35/63/563093563.db2.gz	YQTIWISENUYMQD-UOIYJLCQSA-N	0	0	429.513	2.247	1	30		IEEFRN
N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(C(=O)c2cccc(Cl)c2Cl)CC1	ZINC000038415557	563097671	/nfs/dbraw/zinc/09/76/71/563097671.db2.gz	SQONZYIXEJJLGV-CYBMUJFWSA-N	0	0	442.372	2.199	1	30		IEEFRN
O=C(NCCCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NO)OCc1ccccc1	ZINC000040980104	563115545	/nfs/dbraw/zinc/11/55/45/563115545.db2.gz	MKRVPSJJQDWWOP-SFHVURJKSA-N	0	0	444.444	2.295	1	30		IEEFRN
Cc1nnc(-c2cccc(C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)o1	ZINC000043021593	563117156	/nfs/dbraw/zinc/11/71/56/563117156.db2.gz	BPIZQAAUSWBFNS-KRWDZBQOSA-N	0	0	449.515	2.057	1	30		IEEFRN
Cn1cnc(S(=O)(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3cccc(C#N)c3)no2)c1	ZINC000061903965	563148097	/nfs/dbraw/zinc/14/80/97/563148097.db2.gz	UGYCSORLAKLKLN-KRWDZBQOSA-N	0	0	440.485	2.448	3	30		IEEFRN
C=CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1	ZINC000072119808	563163819	/nfs/dbraw/zinc/16/38/19/563163819.db2.gz	DBHDSGVPTUJUNY-FTWQHDNSSA-N	0	0	426.918	2.072	1	30		IEEFRN
N#Cc1c2nc3ccccc3n2c(N)c(C#N)c1-c1ccc(OCC(=O)NCCCO)cc1	ZINC000072175386	563165435	/nfs/dbraw/zinc/16/54/35/563165435.db2.gz	ZLQMLGQESIRSOE-UHFFFAOYSA-N	0	0	440.463	2.357	1	30		IEEFRN
CCCCC#Cc1nc2c(ncn2[C@@H]2OC[C@@H](O)[C@H]2O)c(NCc2cccc(F)c2)n1	ZINC000073200082	563170240	/nfs/dbraw/zinc/17/02/40/563170240.db2.gz	VJAUKMNNIVMPDZ-ZWDAVXSWSA-N	0	0	425.464	2.370	1	30		IEEFRN
CC=CC(=O)[C@@H]1C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@H](C(=O)OC)C[C@H](OC(C)=O)C(=O)[C@@H]32)C(=O)O1	ZINC000084618789	563174614	/nfs/dbraw/zinc/17/46/14/563174614.db2.gz	RZQBFSLQLZYXNW-QQESDJKGSA-N	0	0	434.485	2.180	1	30		IEEFRN
CC(C)CS(=O)(=O)C[C@H](NC(=O)c1ccc(-c2ccccc2)s1)C(=O)NCC#N	ZINC000095577186	563186257	/nfs/dbraw/zinc/18/62/57/563186257.db2.gz	ZBQDQDIFGSIQNP-INIZCTEOSA-N	0	0	433.555	2.224	1	30		IEEFRN
CC(C)CS(=O)(=O)C[C@@H](NC(=O)c1ccc(-c2cccs2)cc1)C(=O)NCC#N	ZINC000095577782	563186451	/nfs/dbraw/zinc/18/64/51/563186451.db2.gz	SFFJPWKTPDBMSC-QGZVFWFLSA-N	0	0	433.555	2.224	1	30		IEEFRN
C=CCCCCCCCC(=O)N(C)[C@@H](CC[S@@](C)=O)C(=O)N[C@H]1CCCCNC1=O	ZINC000095591218	563190208	/nfs/dbraw/zinc/19/02/08/563190208.db2.gz	KLUDSSOBSZABAT-SZUZZLPFSA-N	0	0	441.638	2.284	1	30		IEEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](O)C3	ZINC000095912811	291329582	/nfs/dbraw/zinc/32/95/82/291329582.db2.gz	IXEZWULDBCFULH-VDECADCXSA-N	0	0	434.529	2.179	1	30	biogenic,in-vitro	IEEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@@H]2[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1[C@@H](OC(C)=O)[C@@H]3O	ZINC000095099561	291329589	/nfs/dbraw/zinc/32/95/89/291329589.db2.gz	JSXKRCUMUDUIGE-AKPKGGSXSA-N	0	0	434.529	2.179	1	30	biogenic,in-vitro	IEEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)C[C@H](O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](O)C3	ZINC000033833876	291329717	/nfs/dbraw/zinc/32/97/17/291329717.db2.gz	QIVPXCIOMAEZGZ-CWXKMRCUSA-N	0	0	434.529	2.179	1	30	biogenic,in-vitro	IEEFRN
C=C1[C@@H](O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C(=O)[C@@H]3OC(C)=O	ZINC000095911650	291330097	/nfs/dbraw/zinc/33/00/97/291330097.db2.gz	LVHNVODDFAIJER-NRWHSTDNSA-N	0	0	434.529	2.179	1	30	biogenic,in-vitro	IEEFRN
C=C1[C@@H](OC(C)=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@@H](OC(C)=O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	ZINC000095913315	291330115	/nfs/dbraw/zinc/33/01/15/291330115.db2.gz	JYONRQNNTNTMMV-QFXFNNJKSA-N	0	0	448.512	2.129	1	30	biogenic,in-vitro	IEEFRN
CCCCCC/C=C\C(=O)O[C@H]1C(=O)O[C@@H]2C[C@]13[C@H](C)C(=O)C[C@]3(O)[C@]1(COC1=O)[C@@H]2C	ZINC000085644674	291331382	/nfs/dbraw/zinc/33/13/82/291331382.db2.gz	BUKJDPJZMRKDDE-SMUGKDPQSA-N	0	0	448.512	2.260	1	30	biogenic,in-vitro	IEEFRN
CC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NCCO)cc1	ZINC000002645624	562929161	/nfs/dbraw/zinc/92/91/61/562929161.db2.gz	FVXDZOJIFLOQFR-GOSISDBHSA-N	0	0	425.470	2.031	3	30		IEEFRN
Cn1c2cc(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)[nH]c2c(=O)n(C)c1=O	ZINC000013678777	563000707	/nfs/dbraw/zinc/00/07/07/563000707.db2.gz	CBNXOSCGWXMGTB-UHFFFAOYSA-N	0	0	429.436	2.121	1	30		IEEFRN
CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1cccc(OC)c1)CC(=O)NO)C(C)(C)C	ZINC000013742000	563003401	/nfs/dbraw/zinc/00/34/01/563003401.db2.gz	UIQVQDGRTFCYRY-DNVCBOLYSA-N	0	0	437.537	2.033	1	30		IEEFRN
CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(OC)cc1)CC(=O)NO)C(C)(C)C	ZINC000013741997	563003403	/nfs/dbraw/zinc/00/34/03/563003403.db2.gz	UDRLJELCMCGPPH-DNVCBOLYSA-N	0	0	437.537	2.033	1	30		IEEFRN
C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@@]3(O[C@H]23)[C@@H](OC(C)=O)C1	ZINC000013822102	563010146	/nfs/dbraw/zinc/01/01/46/563010146.db2.gz	QFVLPFJFNHETFU-PODBDYCPSA-N	0	0	446.452	2.420	1	30		IEEFRN
N#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](c2ccccc2)C(F)(F)F)CC1	ZINC000014971144	563016542	/nfs/dbraw/zinc/01/65/42/563016542.db2.gz	QXLSWSCOFPRNEK-HOTGVXAUSA-N	0	0	429.464	2.245	1	30		IEEFRN
CCCCC[C@H](CC(=O)NO)C(=O)N1NCCC[C@H]1C(=O)N[C@@H](C(=O)CC)[C@@H](C)CC	ZINC000026824369	563037058	/nfs/dbraw/zinc/03/70/58/563037058.db2.gz	IWWYEUSBHSDVOX-PFRQMTDMSA-N	0	0	440.585	2.084	1	30		IEEFRN
CC(=O)NC[C@H]1CN(c2ccc(N3CC=C(c4oncc4C#N)CC3)c(F)c2)C(=O)O1	ZINC000027407353	563041764	/nfs/dbraw/zinc/04/17/64/563041764.db2.gz	NFVHHAHIWXBDKQ-KRWDZBQOSA-N	0	0	425.420	2.440	1	30		IEEFRN
Fc1cccc2c(C=NNC3=NCCN3)c3c(F)cccc3c(C=NNC3=NCCN3)c12	ZINC000027560728	563044267	/nfs/dbraw/zinc/04/42/67/563044267.db2.gz	GCNTZRXBJJWHDX-UYKANAEJSA-N	0	0	434.454	2.037	1	30		IEEFRN
O=C1/C(=N\NC(=S)Nc2ccc(F)cc2)c2cc(F)ccc2N1CN1CCOCC1	ZINC000028651524	563061175	/nfs/dbraw/zinc/06/11/75/563061175.db2.gz	WCCQVPNUSHUVRP-MOHJPFBDSA-N	0	0	431.468	2.292	1	30		IEEFRN
Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@H](O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000029129476	563075380	/nfs/dbraw/zinc/07/53/80/563075380.db2.gz	BVFWOEMSVMBUTK-PIPMEXSNSA-N	0	0	435.480	2.497	1	30		IEEFRN
COc1ccc(CCNC(=O)[C@@H](CCCCCC(=O)NO)NC(=O)c2ccco2)cc1	ZINC000035079653	563089253	/nfs/dbraw/zinc/08/92/53/563089253.db2.gz	LTTGJEVYQFCNFG-GOSISDBHSA-N	0	0	431.489	2.201	1	30		IEEFRN
CS(=O)(=O)c1ccc(S(=O)(=O)n2c3ccccc3cc2C2(O)C=CC(=O)C=C2)cc1	ZINC000035323189	563089816	/nfs/dbraw/zinc/08/98/16/563089816.db2.gz	NSOACFWRESVONC-UHFFFAOYSA-N	0	0	443.502	2.165	1	30		IEEFRN
C=CCN1c2ccccc2[C@]23CCC(=O)N(CC=C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13	ZINC000036381566	563093855	/nfs/dbraw/zinc/09/38/55/563093855.db2.gz	CJIFBHFOGAAMJL-RDPSFJRHSA-N	0	0	435.480	2.120	1	30		IEEFRN
C=CCN([C@@H](CC(C)C)C(=O)OC)S(=O)(=O)N(CC=C)[C@@H](CC(C)C)C(=O)OC	ZINC000036382912	563094112	/nfs/dbraw/zinc/09/41/12/563094112.db2.gz	VBYCTMLXDHKRBB-ROUUACIJSA-N	0	0	432.583	2.383	3	30		IEEFRN
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(COC3)[C@H](CO)[C@](C)(COC(C)=O)CC[C@@H]1OC(C)=O	ZINC000040936910	563112961	/nfs/dbraw/zinc/11/29/61/563112961.db2.gz	CYDPIHCYNDWGMB-UNTXESCWSA-N	0	0	434.529	2.448	1	30		IEEFRN
CC(=O)OC[C@H](C)C1=C(OC(C)=O)[C@@H](O)C2=C(C1=O)[C@@H]1C[C@H]3C(C)(C)CCC[C@]23C(=O)O1	ZINC000049792852	563139902	/nfs/dbraw/zinc/13/99/02/563139902.db2.gz	OHBCQBLMPCGYAH-JDDGANCYSA-N	0	0	446.496	2.385	1	30		IEEFRN
NC(=S)N/N=C/c1nc2ccc(I)cc2c(=O)n1-c1ccccc1	ZINC000058487811	563143578	/nfs/dbraw/zinc/14/35/78/563143578.db2.gz	FLVIMMMSBJOTRJ-DJKKODMXSA-N	0	0	449.277	2.157	1	30		IEEFRN
C[C@@]12CN(C(=O)C3CC3)C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12	ZINC000058502133	563143688	/nfs/dbraw/zinc/14/36/88/563143688.db2.gz	GCBWXGNQAJQNCP-LPTDTENNSA-N	0	0	447.413	2.482	1	30		IEEFRN
COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2ccc(C(=O)N(C)C(C)C)nc21	ZINC000064528070	563154748	/nfs/dbraw/zinc/15/47/48/563154748.db2.gz	PMUOHBSREMELBN-UHFFFAOYSA-N	0	0	434.500	3.072	1	30		IEEFRN
O=C1c2ncc3c(c(S(=O)(=O)N4CCCC4)cn3Cc3ccc(F)cc3)c2CCN1O	ZINC000071329755	563162335	/nfs/dbraw/zinc/16/23/35/563162335.db2.gz	BFAHUALOBWCYJX-UHFFFAOYSA-N	0	0	444.488	2.396	1	30		IEEFRN
CC(C)CS(=O)(=O)C[C@@H](NC(=O)c1cc(-c2ccccc2)cs1)C(=O)NCC#N	ZINC000095575375	563185613	/nfs/dbraw/zinc/18/56/13/563185613.db2.gz	QFGPBWRVGRVYGV-QGZVFWFLSA-N	0	0	433.555	2.224	1	30		IEEFRN
CCCNC(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#Cc4cccc(OC)c4)cc3)[C@@H]2C1	ZINC000095795474	563194450	/nfs/dbraw/zinc/19/44/50/563194450.db2.gz	HWTLLAZAXGMWGF-LSQMVHIFSA-N	0	0	447.535	2.186	1	30		IEEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1C(=O)C[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3OC(C)=O	ZINC000096902267	563197500	/nfs/dbraw/zinc/19/75/00/563197500.db2.gz	ZJTQVLHYMFFVCC-DCMYVXTHSA-N	0	0	432.513	2.387	1	30		IEEFRN
C=C(C)C(=O)N1C[C@]2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)C[C@@H]1C(N)=O	ZINC000008694111	562963724	/nfs/dbraw/zinc/96/37/24/562963724.db2.gz	HSLWTNAEZZMYNE-YKSBVNFPSA-N	0	0	432.480	2.464	3	30		IEEFRN
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)[C@H](S)CC(=O)OC	ZINC000013731987	563001891	/nfs/dbraw/zinc/00/18/91/563001891.db2.gz	RXFIBNVNUQIYSK-NZSAHSFTSA-N	0	0	433.574	2.465	1	30		IEEFRN
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC1	ZINC000013776924	563005969	/nfs/dbraw/zinc/00/59/69/563005969.db2.gz	MXPPQWXYSRGIMR-UZLBHIALSA-N	0	0	428.533	2.375	1	30		IEEFRN
O=C([O-])C[C@H](C#Cc1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)CCC2CC[NH2+]CC2)C1	ZINC000013803101	563008101	/nfs/dbraw/zinc/00/81/01/563008101.db2.gz	AFEBUYQIVROWSL-YADHBBJMSA-N	0	0	439.556	2.016	1	30		IEEFRN
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	ZINC000013828196	563010785	/nfs/dbraw/zinc/01/07/85/563010785.db2.gz	GGXMRPUKBWXVHE-ZSBXASLBSA-N	0	0	444.902	2.410	1	30		IEEFRN
CNC(=O)[C@@H]1CCCc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1	ZINC000013863587	563013398	/nfs/dbraw/zinc/01/33/98/563013398.db2.gz	LKMAUWKMMZAHHV-ZCNNSNEGSA-N	0	0	433.549	2.197	1	30		IEEFRN
CSC[C@H](NC(=O)c1cc(CNC[C@@H]([NH3+])CS)ccc1-c1ccccc1)C(=O)[O-]	ZINC000026817875	563036859	/nfs/dbraw/zinc/03/68/59/563036859.db2.gz	DJVTZQIKKLGURV-APWZRJJASA-N	0	0	433.599	2.246	1	30		IEEFRN
COc1ccc(S(=O)(=O)N2CC(C)(C)[C@H](COCc3ccccc3)[C@@H]2C(=O)NO)cc1	ZINC000026828015	563037123	/nfs/dbraw/zinc/03/71/23/563037123.db2.gz	ZAVWWISQYKVWCT-WOJBJXKFSA-N	0	0	448.541	2.433	1	30		IEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)CCC)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027555868	563043727	/nfs/dbraw/zinc/04/37/27/563043727.db2.gz	RZZDZVCWFUILKN-LDKVROCVSA-N	0	0	438.561	2.300	1	30		IEEFRN
Clc1ccc2c(C=NNC3=NCCN3)c3ccccc3c(C=NNC3=NCCN3)c2c1	ZINC000027560284	563044262	/nfs/dbraw/zinc/04/42/62/563044262.db2.gz	LRNXBTZHRLFVNU-UUYAOZHUSA-N	0	0	432.919	2.412	1	30		IEEFRN
Cc1cc2c(C=NNC3=NCCN3)c3ccccc3c(C=NNC3=NCCN3)c2cc1C	ZINC000027562935	563044295	/nfs/dbraw/zinc/04/42/95/563044295.db2.gz	HPHVOCXDWMOJQK-HZUVFDMRSA-N	0	0	426.528	2.375	1	30		IEEFRN
C=C1C[C@](CC)(CCn2cc(F)c(=O)n(CC[C@@]3(CC)CC(=C)C(=O)O3)c2=O)OC1=O	ZINC000027652934	563045224	/nfs/dbraw/zinc/04/52/24/563045224.db2.gz	ZRMJCOJRCBUTGO-VXKWHMMOSA-N	0	0	434.464	2.233	1	30		IEEFRN
C=C1C[C@](CC)(CCn2c(=O)c(F)cn(CC[C@]3(CC)CC(=C)C(=O)O3)c2=O)OC1=O	ZINC000027652930	563045230	/nfs/dbraw/zinc/04/52/30/563045230.db2.gz	ZRMJCOJRCBUTGO-YADHBBJMSA-N	0	0	434.464	2.233	1	30		IEEFRN
C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C(=O)[C@](CCC(=O)NCC)(CC[C@H]2C)[C@@H](C)[C@@H]1O	ZINC000028643157	563060577	/nfs/dbraw/zinc/06/05/77/563060577.db2.gz	MAEVTSGIYKOTKD-QCBLZKPKSA-N	0	0	437.577	2.392	1	30		IEEFRN
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3ccccn3)CC2)cc1	ZINC000028816884	563064576	/nfs/dbraw/zinc/06/45/76/563064576.db2.gz	WHUGMPJJQOVPAC-UHFFFAOYSA-N	0	0	443.525	2.050	1	30		IEEFRN
CC(C)[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OCCF)cc1	ZINC000028865130	563067162	/nfs/dbraw/zinc/06/71/62/563067162.db2.gz	PUBARVPHTAEUJQ-GOSISDBHSA-N	0	0	425.482	2.151	1	30		IEEFRN
Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@@H](O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000029129474	563075348	/nfs/dbraw/zinc/07/53/48/563075348.db2.gz	BVFWOEMSVMBUTK-RBDMOPTHSA-N	0	0	435.480	2.497	1	30		IEEFRN
O=C(NO)c1cnc(N2CCC(NS(=O)(=O)c3ccc4ccccc4c3)CC2)s1	ZINC000029131839	563075693	/nfs/dbraw/zinc/07/56/93/563075693.db2.gz	XTVZHOVBRQIKLP-UHFFFAOYSA-N	0	0	432.527	2.363	1	30		IEEFRN
COC1=C(Br)C(=O)c2c(c(COC(C)=O)c3n2CC[C@@H]3OC(C)=O)C1=O	ZINC000029340007	563078395	/nfs/dbraw/zinc/07/83/95/563078395.db2.gz	GYBKFZJERVQUJL-JTQLQIEISA-N	0	0	426.219	2.191	1	30		IEEFRN
O=C(CCCCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1)NO	ZINC000035079656	563089235	/nfs/dbraw/zinc/08/92/35/563089235.db2.gz	VTSLJCSOQLHIIV-IBGZPJMESA-N	0	0	442.472	2.466	1	30		IEEFRN
COc1ccc(CCN2C(=O)N(NS(=O)(=O)CC#N)C[C@@H]2c2ccc(OC)cc2)cc1	ZINC000045259748	563127643	/nfs/dbraw/zinc/12/76/43/563127643.db2.gz	FAPNSGCVSUELJK-HXUWFJFHSA-N	0	0	444.513	2.083	1	30		IEEFRN
C#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)[C@@H](CC(C)C)C1=O	ZINC000061944833	563151096	/nfs/dbraw/zinc/15/10/96/563151096.db2.gz	ZMLUPGCGZXEVIF-KRWDZBQOSA-N	0	0	427.364	2.471	3	30		IEEFRN
CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1cncc(S(N)(=O)=O)c1	ZINC000064550017	563155824	/nfs/dbraw/zinc/15/58/24/563155824.db2.gz	PYMNZVPHYKGZHD-UHFFFAOYSA-N	0	0	435.918	2.171	1	30		IEEFRN
O=C1/C(=N\NC(=S)NO)c2cc(Cl)ccc2N1CN1CCN(c2ccccc2)CC1	ZINC000066079455	563157883	/nfs/dbraw/zinc/15/78/83/563157883.db2.gz	KDZXNQRKJURKHH-PYCFMQQDSA-N	0	0	444.948	2.024	1	30		IEEFRN
Cc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4C#N)CC3)nn3cccc23)n[nH]1	ZINC000066105066	563158763	/nfs/dbraw/zinc/15/87/63/563158763.db2.gz	WEOQBMCUCUCMON-UHFFFAOYSA-N	0	0	427.472	2.339	1	30		IEEFRN
COc1cc(C2=NO[C@]3(C2)C(=O)O[C@@H]2[C@H]3CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]23C)ccc1O	ZINC000072176676	563165684	/nfs/dbraw/zinc/16/56/84/563165684.db2.gz	BQHFMSHXCDMMOD-FVOMIYENSA-N	0	0	427.453	2.112	1	30		IEEFRN
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ccncc4s3)CC2)CC1	ZINC000084671830	563175366	/nfs/dbraw/zinc/17/53/66/563175366.db2.gz	PKKSDDOTWDEHSA-HZPDHXFCSA-N	0	0	438.557	2.319	1	30		IEEFRN
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ncccc4s3)CC2)CC1	ZINC000084923901	563179998	/nfs/dbraw/zinc/17/99/98/563179998.db2.gz	AOXOTPFMIVMRQI-HZPDHXFCSA-N	0	0	438.557	2.319	1	30		IEEFRN
CC(C)CS(=O)(=O)C[C@H](NC(=O)c1ccc(-c2cccs2)cc1)C(=O)NCC#N	ZINC000095577781	563186507	/nfs/dbraw/zinc/18/65/07/563186507.db2.gz	SFFJPWKTPDBMSC-KRWDZBQOSA-N	0	0	433.555	2.224	1	30		IEEFRN
CNc1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccccc4F)c3=O)cc21	ZINC000096176310	563196253	/nfs/dbraw/zinc/19/62/53/563196253.db2.gz	XQILEVRFAZUFDP-UHFFFAOYSA-N	0	0	442.454	2.197	1	30		IEEFRN
C=C1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3[C@@H](O)[C@H](O)[C@@]2(C)[C@H](C(=O)OC)[C@@]1(C)C(=O)OC	ZINC000035827532	291329728	/nfs/dbraw/zinc/32/97/28/291329728.db2.gz	WFNFGKNIVJWELU-QIVAOGOVSA-N	0	0	436.545	2.284	1	30	biogenic,in-vitro	IEEFRN
Cn1cc(-c2nc3cnc(N4CCN(C)CC4)nc3n(CCC#N)c2=O)c2ccccc21	ZINC000004239139	132271226	/nfs/dbraw/zinc/27/12/26/132271226.db2.gz	ZGFRLIQCUMEASM-UHFFFAOYSA-N	0	0	428.500	2.011	1	30		IEEFRN
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)NO	ZINC000013544594	560219496	/nfs/dbraw/zinc/21/94/96/560219496.db2.gz	YBHTVSIBHATTHP-PMACEKPBSA-N	0	0	443.500	2.266	1	30	in-vitro	IEEFRN
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)OC	ZINC000003798282	562938206	/nfs/dbraw/zinc/93/82/06/562938206.db2.gz	RXFIBNVNUQIYSK-NEWSRXKRSA-N	0	0	433.574	2.465	1	30		IEEFRN
O=C(NCCN1CCOCC1)c1nc(-c2ccncc2)c(-c2ccc3c(c2)CCC3=NO)[nH]1	ZINC000004836250	562943618	/nfs/dbraw/zinc/94/36/18/562943618.db2.gz	YLFZKANLUFOXCY-ZTKZIYFRSA-N	0	0	446.511	2.325	1	30		IEEFRN
C/C(CN1C(=O)c2ccccc2C1=O)=N\NS(=O)(=O)c1ccc(Br)cc1	ZINC000005810869	562944758	/nfs/dbraw/zinc/94/47/58/562944758.db2.gz	KEYREXBNBRKQAW-YBFXNURJSA-N	0	0	436.287	2.400	1	30		IEEFRN
C=C(C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1	ZINC000013478673	562989188	/nfs/dbraw/zinc/98/91/88/562989188.db2.gz	JLWVFXZQMVPNFD-YKSBVNFPSA-N	0	0	432.480	2.464	3	30		IEEFRN
Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2cccc3cnccc32)c1	ZINC000013489456	562989876	/nfs/dbraw/zinc/98/98/76/562989876.db2.gz	MUPVGVBOUNXYGB-UHFFFAOYSA-N	0	0	430.486	2.285	1	30		IEEFRN
O=C1CNCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(CCCS1(=O)=O)N2	ZINC000013580033	562994479	/nfs/dbraw/zinc/99/44/79/562994479.db2.gz	FEAGUALNKLIJCJ-OAHLLOKOSA-N	0	0	427.295	2.122	1	30		IEEFRN
COc1cc2nc(N3CCN(C4=CC(=O)c5ccccc5C4=O)CC3)nc(N)c2cc1OC	ZINC000013606752	562997398	/nfs/dbraw/zinc/99/73/98/562997398.db2.gz	WDWPULBPXBZDDC-UHFFFAOYSA-N	0	0	445.479	2.314	1	30		IEEFRN
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1)NO	ZINC000013808279	563008714	/nfs/dbraw/zinc/00/87/14/563008714.db2.gz	FEWWJFPIJXNCFE-UHFFFAOYSA-N	0	0	433.364	2.310	1	30		IEEFRN
[NH3+][C@@H](CS)C(=O)Nc1ccc(NC(=O)CCCC(=O)[O-])c(C(=O)c2ccccc2)c1	ZINC000013863775	563013389	/nfs/dbraw/zinc/01/33/89/563013389.db2.gz	RXMIXLORYURKCC-INIZCTEOSA-N	0	0	429.498	2.307	1	30		IEEFRN
N#Cc1ncc2nc1OCCCCCOc1cc(C[C@@H](O)CO)c(Cl)cc1NC(=O)N2	ZINC000014958354	563016026	/nfs/dbraw/zinc/01/60/26/563016026.db2.gz	YYSMKAGSMQQLQI-CYBMUJFWSA-N	0	0	447.879	2.483	1	30		IEEFRN
C/C(=N\NC(=S)N(C)CCN(C)C(=S)N/N=C(\C)c1ccccn1)c1ccccn1	ZINC000017252718	563021811	/nfs/dbraw/zinc/02/18/11/563021811.db2.gz	AJPLVDXOZKHRDV-DFEHQXHXSA-N	0	0	442.618	2.237	1	30		IEEFRN
COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])[C@H]1c1ccccc1OCc1no[n+]([O-])c1C#N	ZINC000026644171	563034442	/nfs/dbraw/zinc/03/44/42/563034442.db2.gz	OJHDNCRKDURYCE-DOMQTXCISA-N	0	0	427.373	2.241	1	30		IEEFRN
Cc1cccc(COc2ccc(S(=O)(=O)N3C[C@H](O)CC(C)(C)[C@@H]3C(=O)NO)cc2)c1	ZINC000028474040	563055654	/nfs/dbraw/zinc/05/56/54/563055654.db2.gz	LQRPHHDGTPYXHT-XLIONFOSSA-N	0	0	448.541	2.230	1	30		IEEFRN
Cn1cc(C#C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)c(=O)n(C)c1=O	ZINC000028563425	563057680	/nfs/dbraw/zinc/05/76/80/563057680.db2.gz	SSIRPMWFGACQEL-CYAFDCGGSA-N	0	0	434.536	2.429	1	30		IEEFRN
C[C@@H]1CN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)C[C@H](C)O1	ZINC000028567826	563058337	/nfs/dbraw/zinc/05/83/37/563058337.db2.gz	DSIWZJWOAYGBPX-PHIMTYICSA-N	0	0	429.424	2.175	1	30		IEEFRN
CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)[C@H](C)CC)CC2)cc1	ZINC000028861986	563066770	/nfs/dbraw/zinc/06/67/70/563066770.db2.gz	CBEZXYHTYKUDTE-QGZVFWFLSA-N	0	0	449.573	2.056	1	30		IEEFRN
C=CCNC(=O)[C@@](C)(c1ccccc1)N(CCCN1CCOCC1)C(=O)c1cccnc1	ZINC000028953286	563069929	/nfs/dbraw/zinc/06/99/29/563069929.db2.gz	NKGFACRQRGQAEI-RUZDIDTESA-N	0	0	436.556	2.464	1	30		IEEFRN
CCCCCCCC[C@@H](C(=O)N[C@H]1CCCCN(CC(=O)OC)C1=O)[C@@H](C)C(=O)NO	ZINC000034801753	563087523	/nfs/dbraw/zinc/08/75/23/563087523.db2.gz	WQNVXJKGBVCILF-KURKYZTESA-N	0	0	441.569	2.165	1	30		IEEFRN
Cc1cc(I)ccc1Nc1s[n-]c(=O)c1C(=[NH2+])N[C@H](C)CO	ZINC000034802639	563087695	/nfs/dbraw/zinc/08/76/95/563087695.db2.gz	QMWUEMOIZNIOHW-MRVPVSSYSA-N	0	0	432.287	2.179	1	30		IEEFRN
CO[C@H]1C[C@]2(CC[C@@]3(O2)[C@]2(CO2)C[C@@H](OC(C)=O)[C@H]2[C@]4(C)CCC[C@@]23COC4=O)CO1	ZINC000034950870	563088623	/nfs/dbraw/zinc/08/86/23/563088623.db2.gz	VBXFGTHKNFHIFR-XXPYTPQDSA-N	0	0	436.501	2.121	1	30		IEEFRN
N#Cc1ccc(CN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	ZINC000040556658	563104563	/nfs/dbraw/zinc/10/45/63/563104563.db2.gz	ARVJBLPDLBXEOT-HSZRJFAPSA-N	0	0	438.482	2.134	1	30		IEEFRN
CN(C)c1ccc(C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCc2ccccn2)cc1	ZINC000040577219	563105368	/nfs/dbraw/zinc/10/53/68/563105368.db2.gz	DENFQVRZIWBRGE-FQEVSTJZSA-N	0	0	441.532	2.018	1	30		IEEFRN
COc1ncc(-c2cccc(CNc3nc(C#N)nc4c3ncn4CCCO)c2)c(OC)n1	ZINC000045261447	563127834	/nfs/dbraw/zinc/12/78/34/563127834.db2.gz	WOBONCKCLVZCRJ-UHFFFAOYSA-N	0	0	446.471	2.167	1	30		IEEFRN
CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2C(C)=O)C[C@@]1(C)[NH3+]	ZINC000045298454	563128881	/nfs/dbraw/zinc/12/88/81/563128881.db2.gz	JTZXNGAOLFZNPH-SYANTJLKSA-N	0	0	444.463	2.306	1	30		IEEFRN
CC(=NNC(=N)N)c1cn(S(=O)(=O)c2c(Cl)nc3sccn32)c2ccccc12	ZINC000049709152	563139126	/nfs/dbraw/zinc/13/91/26/563139126.db2.gz	BBJNWLIJBDDETJ-ZVBGSRNCSA-N	0	0	435.922	2.238	1	30		IEEFRN
CCCCCCCCCCCCNC(=O)[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049771418	563139416	/nfs/dbraw/zinc/13/94/16/563139416.db2.gz	VDTPBYBUCBOTNQ-SUWCGCSTSA-N	0	0	448.568	2.065	1	30		IEEFRN
COc1cc(NC(=O)C(=O)NCc2ccc(/C=C/C(=O)NO)cc2)ccc1-c1cnco1	ZINC000058568654	563144657	/nfs/dbraw/zinc/14/46/57/563144657.db2.gz	YJZQYUZHTYKTKJ-RMKNXTFCSA-N	0	0	436.424	2.124	1	30		IEEFRN
C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OCCNC(=O)[C@H](CC=C)CC(=O)NCCO	ZINC000061948648	563151671	/nfs/dbraw/zinc/15/16/71/563151671.db2.gz	FFXXITMSZSRSFP-UXHICEINSA-N	0	0	448.535	2.301	3	30		IEEFRN
CCN(CC)C(=O)c1cnc2c(c1)nc(NC(=O)c1cccc(C#N)c1)n2CCCOC	ZINC000064526674	563154391	/nfs/dbraw/zinc/15/43/91/563154391.db2.gz	PBQKZMKKBVIHOG-UHFFFAOYSA-N	0	0	434.500	3.074	1	30		IEEFRN
C[C@@H](O)CNC(=O)COc1ccc(-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)cc1	ZINC000072175314	563165400	/nfs/dbraw/zinc/16/54/00/563165400.db2.gz	LJVMBCSXWASBGC-CQSZACIVSA-N	0	0	440.463	2.356	1	30		IEEFRN
C[C@@H]1CN(c2noc(C(F)(F)F)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1	ZINC000084742147	563179172	/nfs/dbraw/zinc/17/91/72/563179172.db2.gz	IPMIRPYUNFWKRA-GFCCVEGCSA-N	0	0	446.393	2.439	1	30		IEEFRN
CNS(=O)(=O)c1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1	ZINC000095560208	563182171	/nfs/dbraw/zinc/18/21/71/563182171.db2.gz	GLPFPEHVXLAIEO-IBGZPJMESA-N	0	0	442.545	2.250	1	30		IEEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O	ZINC000095912801	291329272	/nfs/dbraw/zinc/32/92/72/291329272.db2.gz	ZUYCXZKSCBNOSX-NKRDWMIUSA-N	0	0	434.529	2.179	1	30	biogenic,in-vitro	IEEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]1(C)[C@H]([C@@H](OC(C)=O)C3)C(C)(C)[C@@H](OC(C)=O)C[C@@H]1O	ZINC000040874177	291329571	/nfs/dbraw/zinc/32/95/71/291329571.db2.gz	YVUFIOMPRJXFAY-KYFVBDFRSA-N	0	0	434.529	2.179	1	30	biogenic,in-vitro	IEEFRN
C=C1[C@@H](OC(C)=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12CCCC(C)(C)[C@H]1[C@H](OC(C)=O)[C@@]3(O)OC2	ZINC000095914763	291330116	/nfs/dbraw/zinc/33/01/16/291330116.db2.gz	ZPDVFDNDMSYUSR-UAMPRMLLSA-N	0	0	434.529	2.338	1	30	biogenic,in-vitro	IEEFRN
COc1ccc(CNC(=O)[C@@H](C)OC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)cc1	ZINC000012852330	524062471	/nfs/dbraw/zinc/06/24/71/524062471.db2.gz	ZFRCBDPHPIWDKL-LZCVXGSNSA-N	0	0	428.441	2.413	3	30		IEEFRN
N#Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1	ZINC000009883466	562977721	/nfs/dbraw/zinc/97/77/21/562977721.db2.gz	JHXDFYWLPNNRRF-UHFFFAOYSA-N	0	0	440.525	2.432	3	30		IEEFRN
COc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c([N+](=O)[O-])c2)[C@H](C)C(=O)NO)cc1	ZINC000013440802	562986181	/nfs/dbraw/zinc/98/61/81/562986181.db2.gz	SKFPUMSNQFTCEZ-LLVKDONJSA-N	0	0	443.865	2.342	1	30		IEEFRN
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](c2ccccc2)N2C(=O)CCC2=O)CC1	ZINC000013833302	563011775	/nfs/dbraw/zinc/01/17/75/563011775.db2.gz	KSOJRNIWBLEKEZ-YADHBBJMSA-N	0	0	445.523	2.379	1	30		IEEFRN
C/C=C(/C)C(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@H]4C=C(C)C(=O)[C@@]4(O)CC(CO)=C[C@H]3[C@@H]1C2(C)C	ZINC000017195964	563021550	/nfs/dbraw/zinc/02/15/50/563021550.db2.gz	GFAGCYRBGVCTPP-JUTBKNNFSA-N	0	0	430.541	2.476	1	30		IEEFRN
CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1cscn1)C(=O)NO	ZINC000026568580	563033175	/nfs/dbraw/zinc/03/31/75/563033175.db2.gz	MSQTUUMPQRCLBP-KBRIMQKVSA-N	0	0	434.518	2.017	1	30		IEEFRN
C=CCN(CC(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)[C@@H](C)CC)C(=O)OC(C)(C)C	ZINC000026573553	563033473	/nfs/dbraw/zinc/03/34/73/563033473.db2.gz	WCKHBHBCNHYILD-SZMVWBNQSA-N	0	0	441.569	2.254	1	30		IEEFRN
CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/CCCCO)c1C3	ZINC000026747797	563036458	/nfs/dbraw/zinc/03/64/58/563036458.db2.gz	IYOUUOLNQRWAFX-YXXFYMNXSA-N	0	0	447.491	2.271	1	30		IEEFRN
CCSc1cnc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)o1	ZINC000027521098	563042767	/nfs/dbraw/zinc/04/27/67/563042767.db2.gz	XAWQMJICGWLUOK-UDMVXMFTSA-N	0	0	427.563	2.491	1	30		IEEFRN
Cc1ccc(C)c2c(C=NNC3=NCCN3)c3ccccc3c(C=NNC3=NCCN3)c12	ZINC000027561618	563044338	/nfs/dbraw/zinc/04/43/38/563044338.db2.gz	MHXVHWZOEZIWLK-HZUVFDMRSA-N	0	0	426.528	2.375	1	30		IEEFRN
O=C(C[C@@H](CCCC1CCCCC1)c1nc(CNS(=O)(=O)c2cn[nH]c2)no1)NO	ZINC000028701880	563061375	/nfs/dbraw/zinc/06/13/75/563061375.db2.gz	NEAIQDNHCTZACT-CQSZACIVSA-N	0	0	440.526	2.001	1	30		IEEFRN
O=C(/C=C/c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)s1)NO	ZINC000028963595	563070891	/nfs/dbraw/zinc/07/08/91/563070891.db2.gz	SAIBMQAHQLFEON-SOFGYWHQSA-N	0	0	444.538	2.326	1	30		IEEFRN
CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1	ZINC000029039699	563071925	/nfs/dbraw/zinc/07/19/25/563071925.db2.gz	KCAMDNAUAMLPGX-HNNXBMFYSA-N	0	0	434.392	2.130	1	30		IEEFRN
Cc1ccc(Oc2ccc(N(C[C@H](NC(=O)C(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1	ZINC000029039821	563071927	/nfs/dbraw/zinc/07/19/27/563071927.db2.gz	HTTNNOVNWHTYRY-IBGZPJMESA-N	0	0	449.529	2.200	1	30		IEEFRN
N#CCc1nc2c3c(-c4ccccc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1	ZINC000029132194	563075722	/nfs/dbraw/zinc/07/57/22/563075722.db2.gz	URLNOPYHCVNWOO-UHFFFAOYSA-N	0	0	429.465	2.449	1	30		IEEFRN
C=CCn1c2cscc2c(=O)n(CCN2CCN(c3ccccc3OC)CC2)c1=O	ZINC000029479172	563081044	/nfs/dbraw/zinc/08/10/44/563081044.db2.gz	RKUAIIALVOVIAR-UHFFFAOYSA-N	0	0	426.542	2.242	1	30		IEEFRN
C=C1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O	ZINC000040818020	563106983	/nfs/dbraw/zinc/10/69/83/563106983.db2.gz	DEFOZIFYUBUHHU-PUTTYKDHSA-N	0	0	432.488	2.387	1	30		IEEFRN
COc1ccc(S(=O)(=O)N[C@@H](C2=CC(=O)c3c(O)ccc(O)c3C2=O)C(C)C)cc1	ZINC000040833957	563107156	/nfs/dbraw/zinc/10/71/56/563107156.db2.gz	KUXYOQWCVFUUPJ-HXUWFJFHSA-N	0	0	431.466	2.415	1	30		IEEFRN
O=C1c2ccccc2C(=O)N1C/C=C\Cn1cc(C#CCCc2ccccc2)c(=O)[nH]c1=O	ZINC000040955677	563114680	/nfs/dbraw/zinc/11/46/80/563114680.db2.gz	XDTAMSNIWLJVHW-HJWRWDBZSA-N	0	0	439.471	2.373	1	30		IEEFRN
C=CC[C@H](CC(=O)NCCO)C(=O)N[C@H](C)COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1	ZINC000061948640	563151684	/nfs/dbraw/zinc/15/16/84/563151684.db2.gz	ZGLLOGDJSOVJOS-RLLQIKCJSA-N	0	0	448.535	2.299	3	30		IEEFRN
C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23CC(c2cccc([N+](=O)[O-])c2)=NO3)[C@]2(C)C(=O)C=C[C@@]12O	ZINC000072177887	563166095	/nfs/dbraw/zinc/16/60/95/563166095.db2.gz	YXJGWDJJOBHZFA-MTXLUMKWSA-N	0	0	426.425	2.306	1	30		IEEFRN
C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23CC(c2ccc([N+](=O)[O-])cc2)=NO3)[C@]2(C)C(=O)C=C[C@@]12O	ZINC000072179229	563166454	/nfs/dbraw/zinc/16/64/54/563166454.db2.gz	JOODNGRBEPOADM-MTXLUMKWSA-N	0	0	426.425	2.306	1	30		IEEFRN
COS(=O)(=O)OCC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	ZINC000073316857	563172480	/nfs/dbraw/zinc/17/24/80/563172480.db2.gz	BGOMXJFOPCGPMZ-GOSISDBHSA-N	0	0	437.470	2.323	1	30		IEEFRN
CC(=O)Oc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1	ZINC000082151924	563173385	/nfs/dbraw/zinc/17/33/85/563173385.db2.gz	FRUGCXUUKSPCEM-VXLYETTFSA-N	0	0	431.430	2.131	1	30		IEEFRN
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4cnccc4s3)CC2)CC1	ZINC000084712882	563177647	/nfs/dbraw/zinc/17/76/47/563177647.db2.gz	VSLVCMQLWKKHKL-HZPDHXFCSA-N	0	0	438.557	2.319	1	30		IEEFRN
C[C@@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(C#N)c(F)c2)C1	ZINC000095572127	563184713	/nfs/dbraw/zinc/18/47/13/563184713.db2.gz	YNMBLAQBTDEPTA-ZDUSSCGKSA-N	0	0	438.463	2.306	1	30		IEEFRN
C#CCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCC=C2N(Cc2ccc3c(c2)OCO3)C1=O	ZINC000095602386	563193135	/nfs/dbraw/zinc/19/31/35/563193135.db2.gz	NTZJTACMIXHGDP-OSPHWJPCSA-N	0	0	438.480	2.131	3	30		IEEFRN
CO[C@H]1CC[C@H]2CCN(C)C(=O)CCCN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2	ZINC000095898487	563194929	/nfs/dbraw/zinc/19/49/29/563194929.db2.gz	KLTTUROVXNDFDZ-IHPCNDPISA-N	0	0	429.517	2.214	1	30		IEEFRN