smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)COc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3cccc(C#N)c3)CCC[C@H]2O)cc1	ZINC000015672270	291457463	/nfs/dbraw/zinc/45/74/63/291457463.db2.gz	MHOSKPAIZSTITJ-NHCUHLMSSA-N	0	0	466.494	1.897	40	30	biogenic,in-vitro	JDEBRN
COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)cc1	ZINC000003255441	194253176	/nfs/dbraw/zinc/25/31/76/194253176.db2.gz	GJFSIRNYTGXCRE-XITLWQRKSA-N	0	0	459.527	1.811	40	30		JDEBRN
N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccccc1	ZINC000004259720	194386523	/nfs/dbraw/zinc/38/65/23/194386523.db2.gz	CONNEZYZJWWXOW-RNIPGJKVSA-N	0	0	454.468	1.023	40	30	biogenic,in-vitro	JDEBRN
COc1ccc(-c2c(C#N)c(=S)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c3c2CCCC3)cc1	ZINC000005956119	194409683	/nfs/dbraw/zinc/40/96/83/194409683.db2.gz	UNYDCIUYILQIRL-NBYDKTAJSA-N	0	0	458.536	1.616	40	30		JDEBRN
Cc1ccc(NC(=O)C(NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])=C2C(=O)[N-]C(=O)NC2=O)cc1	ZINC000102918692	130388243	/nfs/dbraw/zinc/38/82/43/130388243.db2.gz	VSJZNBQOTJKDQU-IWIPYMOSSA-N	0	0	469.370	1.200	40	30		JDEBRN
C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)COC)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]12C	ZINC000003841105	518253672	/nfs/dbraw/zinc/25/36/72/518253672.db2.gz	PPTXPOCPHONMLZ-CUBWWMDSSA-N	0	0	463.600	1.625	40	30	biogenic,in-vitro	JDEBRN
C=C(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)cc1	ZINC000022610398	518647740	/nfs/dbraw/zinc/64/77/40/518647740.db2.gz	WNXNTIZSQQFKGZ-INIZCTEOSA-N	0	0	450.499	1.569	40	30		JDEBRN
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(=C/C)COC(C)=O)C[C@]1(C)CC[C@H](O)[C@H](COC(C)=O)[C@H]2O1	ZINC000005410019	518659053	/nfs/dbraw/zinc/65/90/53/518659053.db2.gz	XYDKBCJHVLMYMJ-ICFKMIIASA-N	0	0	480.510	1.387	40	30		JDEBRN
C=CCN1C(=O)/C(=c2/s/c(=C3/Sc4ccc(OC)cc4N3C)c(=O)n2C)SC1=S	ZINC000003021981	518833621	/nfs/dbraw/zinc/83/36/21/518833621.db2.gz	YVTLBBIPUNOGSU-JTFWXBGUSA-N	0	0	463.631	1.918	40	30		JDEBRN
C=CCN1c2ccccc2[C@@]2(C1=O)c1c(cc(C)n(C[C@H]3CCCO3)c1=O)OC(N)=C2C(=O)OC	ZINC000016779505	518876818	/nfs/dbraw/zinc/87/68/18/518876818.db2.gz	HXYNBUCABIFYIB-AKJBCIBTSA-N	0	0	477.517	1.890	40	30		JDEBRN
C=CCNC(=O)N[C@H]1C[C@@H](C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(N)=O)N(C(=O)C=C(C)C)C1	ZINC000003838899	518910410	/nfs/dbraw/zinc/91/04/10/518910410.db2.gz	AYMNXGDXZMNDDJ-WMQCIHAUSA-N	0	0	480.569	1.101	40	30	biogenic,in-vitro	JDEBRN
C=CCNC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H](O)[C@H]2CC(=O)N2CCC[C@H]2CO)[C@]1(C)CO	ZINC000004236587	518912212	/nfs/dbraw/zinc/91/22/12/518912212.db2.gz	IZXBXUGCVVZDDQ-DNMTXPOLSA-N	0	0	452.592	1.826	40	30	biogenic,in-vitro	JDEBRN
C=CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OC	ZINC000009259561	519005071	/nfs/dbraw/zinc/00/50/71/519005071.db2.gz	IGKLTCURQPRUDN-KPKJPENVSA-N	0	0	472.235	1.930	40	30		JDEBRN
C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccc([N+](=O)[O-])cc1)C(N)=O	ZINC000006003366	519118313	/nfs/dbraw/zinc/11/83/13/519118313.db2.gz	FJNGTHSYQLUHFA-IRXDYDNUSA-N	0	0	478.502	1.858	40	30		JDEBRN
CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000004098309	519756606	/nfs/dbraw/zinc/75/66/06/519756606.db2.gz	BXFOFFBJRFZBQZ-FHAHJZMBSA-N	0	0	466.527	1.693	40	30	biogenic,in-vitro	JDEBRN
CCOc1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCC(=O)N1CCOCC1	ZINC000032109725	520647193	/nfs/dbraw/zinc/64/71/93/520647193.db2.gz	HVBSDFQCAPYEDT-WGARJPEWSA-N	0	0	488.520	1.535	40	30		JDEBRN
CN(C)c1ccc(/C=N/N2C(=O)c3cccc4c(NC(CO)(CO)CO)ccc(c43)C2=O)cc1	ZINC000016186483	522130083	/nfs/dbraw/zinc/13/00/83/522130083.db2.gz	OHXWOKAFPVCXDQ-RPPGKUMJSA-N	0	0	462.506	1.664	40	30		JDEBRN
COC(=O)[C@]1(C#N)[C@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000009044000	524006964	/nfs/dbraw/zinc/00/69/64/524006964.db2.gz	LLNUFVTVLZRLCP-FZONSQQESA-N	0	0	455.467	1.060	40	30		JDEBRN
CO[C@H]1C[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	ZINC000004706238	524021585	/nfs/dbraw/zinc/02/15/85/524021585.db2.gz	WGTMXQCMJVUCBH-VJHLWZJQSA-N	0	0	450.503	1.845	40	30		JDEBRN
Cc1cc(C)nc(N=C(NCCc2c[nH]cn2)NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)n1	ZINC000014729870	524577590	/nfs/dbraw/zinc/57/75/90/524577590.db2.gz	JUNQJEQQZBJFMN-OAHLLOKOSA-N	0	0	460.498	1.628	40	30		JDEBRN
Cc1cc(OCCS(=O)(=O)[C@@H](CCOS(C)(=O)=O)COS(C)(=O)=O)cc(C)c1Cl	ZINC000001558702	525372789	/nfs/dbraw/zinc/37/27/89/525372789.db2.gz	GHGZJBDWJFWUOJ-HNNXBMFYSA-N	0	0	493.021	1.462	40	30		JDEBRN
COc1ccc([C@H](O)C(=NNC(N)=S)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1OC	ZINC000017211948	525376362	/nfs/dbraw/zinc/37/63/62/525376362.db2.gz	VHKDCKMENDWRGL-XYLCRUHJSA-N	0	0	458.456	1.532	40	30		JDEBRN
N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccco2)n1	ZINC000005438513	526750190	/nfs/dbraw/zinc/75/01/90/526750190.db2.gz	KULCJVFSPSLTIN-XAMWDVODSA-N	0	0	453.480	1.533	40	30	biogenic,in-vitro	JDEBRN
O=[N+]([O-])c1cccc(-n2cccc2CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1	ZINC000033396021	527382746	/nfs/dbraw/zinc/38/27/46/527382746.db2.gz	RGPZYDLBODNWMW-KQWNVCNZSA-N	0	0	479.501	1.690	40	30		JDEBRN
CC(=O)OC[C@@H]1O[C@@H](n2cc(C#N)c3c2nc(Cl)nc3Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005086444	554486625	/nfs/dbraw/zinc/48/66/25/554486625.db2.gz	HRZWUKJKBZSDGA-XZBIERFOSA-N	0	0	471.253	1.934	40	30		JDEBRN
COc1ccc(-c2c(C#N)c(=S)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c3c2CCCC3)cc1	ZINC000005956124	554498802	/nfs/dbraw/zinc/49/88/02/554498802.db2.gz	UNYDCIUYILQIRL-SSXICUSMSA-N	0	0	458.536	1.616	40	30		JDEBRN
C=CCc1ccccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	ZINC000008818491	554702607	/nfs/dbraw/zinc/70/26/07/554702607.db2.gz	ZSFOYFIEAUHINE-NQQQLTFYSA-N	0	0	463.483	1.450	40	30		JDEBRN
COc1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)cc1[N+](=O)[O-]	ZINC000008834657	554732549	/nfs/dbraw/zinc/73/25/49/554732549.db2.gz	MHANBCBILWSWAU-LEHARJQJSA-N	0	0	475.479	1.149	40	30		JDEBRN
N#Cc1cc2cc3c(cc2nc1NCCCNC(=S)NCCCN1CCOCC1)OCO3	ZINC000020151323	555668221	/nfs/dbraw/zinc/66/82/21/555668221.db2.gz	MFTGPJFEJYRETK-UHFFFAOYSA-N	0	0	456.572	1.824	40	30		JDEBRN
NNC(=S)NNC(C(=O)Nc1cc(Cl)ccc1Cl)=C1C(=O)Nc2ccccc2[S@]1=O	ZINC000016957772	556188867	/nfs/dbraw/zinc/18/88/67/556188867.db2.gz	UMJMVZCEQUOLQV-OPELMNAGSA-N	0	0	485.378	1.754	40	30		JDEBRN
NC(=S)NN=C(C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000017211934	556241773	/nfs/dbraw/zinc/24/17/73/556241773.db2.gz	YVWYGUXNTNDZED-HMAPJEAMSA-N	0	0	456.400	1.328	40	30		JDEBRN
COC(=O)C(NNC(C)(C)C)=C(C(=O)OC)C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1	ZINC000017211249	556241818	/nfs/dbraw/zinc/24/18/18/556241818.db2.gz	YTDYLNMYZQNHQM-JEHRSMSHSA-N	0	0	479.471	1.418	40	30		JDEBRN
COc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	ZINC000032507057	556440524	/nfs/dbraw/zinc/44/05/24/556440524.db2.gz	SJGXRQCIEVYYDQ-YIAMGWMBSA-N	0	0	485.584	1.830	40	30		JDEBRN
COc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	ZINC000032507061	556440542	/nfs/dbraw/zinc/44/05/42/556440542.db2.gz	SJGXRQCIEVYYDQ-XSAZEUPQSA-N	0	0	485.584	1.830	40	30		JDEBRN
COc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	ZINC000032507059	556440585	/nfs/dbraw/zinc/44/05/85/556440585.db2.gz	SJGXRQCIEVYYDQ-UABOMPJPSA-N	0	0	485.584	1.830	40	30		JDEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	ZINC000032507529	556441580	/nfs/dbraw/zinc/44/15/80/556441580.db2.gz	FZLYPRCIRPZZMY-QWCNIOESSA-N	0	0	471.576	1.990	40	30		JDEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	ZINC000032507885	556442468	/nfs/dbraw/zinc/44/24/68/556442468.db2.gz	TWHAGJDXNDYXSR-QPUKBWEESA-N	0	0	483.568	1.537	40	30		JDEBRN
CN1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000032508454	556443112	/nfs/dbraw/zinc/44/31/12/556443112.db2.gz	YXGWHTVFWSGOMH-RBFWDKJHSA-N	0	0	453.586	1.849	40	30		JDEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	ZINC000032639626	556458880	/nfs/dbraw/zinc/45/88/80/556458880.db2.gz	PJKHFUYBQAPLGK-FZOKDIGMSA-N	0	0	483.568	1.932	40	30		JDEBRN
Cc1cc(C)n(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c(=O)c1C#N	ZINC000054363752	569590307	/nfs/dbraw/zinc/59/03/07/569590307.db2.gz	QGPBJRXFJBUMFT-UHFFFAOYSA-N	0	0	450.904	1.395	40	30		JDEBRN
COc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Br	ZINC000059502995	569606208	/nfs/dbraw/zinc/60/62/08/569606208.db2.gz	DAJDFQROKWXMSV-FYJGNVAPSA-N	0	0	478.351	1.762	40	30		JDEBRN
Cc1cc(C=NNC(=N)N)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	ZINC000033406768	569625969	/nfs/dbraw/zinc/62/59/69/569625969.db2.gz	HQPZYVLHQACOBB-MYYYXRDXSA-N	0	0	473.603	1.323	40	30		JDEBRN
C=CCn1c(=O)/c(=C\c2ccc(OC(F)F)c(OC)c2)s/c1=C(\C#N)C(=O)N1CCCC1	ZINC000033794892	569635338	/nfs/dbraw/zinc/63/53/38/569635338.db2.gz	SSOGLWMNOBYSJX-UPFAGWFWSA-N	0	0	461.490	1.831	40	30		JDEBRN
CC(=O)OC[C@]12C[C@@H](OC(=O)CC(C)C)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000071789743	569698532	/nfs/dbraw/zinc/69/85/32/569698532.db2.gz	BXFOFFBJRFZBQZ-ALYZKNQBSA-N	0	0	466.527	1.693	40	30	in-vitro	JDEBRN
Cc1ccc(/C=c2/s/c(=C(/C#N)C(=O)N3CCOCC3)n(-c3ccc(F)cc3)c2=O)s1	ZINC000097993595	569748826	/nfs/dbraw/zinc/74/88/26/569748826.db2.gz	WMSLIPULLJDBIH-OWMYFPPESA-N	0	0	455.536	1.770	40	30		JDEBRN
CCCCCCCC(=O)N[C@H]1[C@@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000100498999	569762606	/nfs/dbraw/zinc/76/26/06/569762606.db2.gz	SOBYJNVPAZDYKQ-NBYDKTAJSA-N	0	0	473.519	1.546	40	30		JDEBRN
COC(=O)c1c(OC)c2c(c(Cl)c1OC)O[C@@]1(C2=O)C(OC)=CC(=O)[C@H](C(=O)OC)[C@H]1C	ZINC000100646513	569766069	/nfs/dbraw/zinc/76/60/69/569766069.db2.gz	DBSCVAHNPJOQAM-XUDSXTTASA-N	0	0	468.842	1.996	40	30		JDEBRN
COC(=O)[C@H]1C(=O)C(=CNC[C@@H](C)[NH+]=CC2=C([O-])[C@@H](C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C	ZINC000100745688	569768635	/nfs/dbraw/zinc/76/86/35/569768635.db2.gz	ALRYJPRJFPKDTE-RYHXUTIKSA-N	0	0	490.553	1.037	40	30		JDEBRN
COC(=O)[C@H]1C(=O)C(=CN[C@H](C)C[NH+]=CC2=C([O-])[C@H](C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C	ZINC000100745686	569768678	/nfs/dbraw/zinc/76/86/78/569768678.db2.gz	ALRYJPRJFPKDTE-FCHVVJHTSA-N	0	0	490.553	1.037	40	30		JDEBRN
CCc1cccc(OC[C@@H](O)Cn2c(N=NCc3ccc(O)cc3O)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000036370519	569773499	/nfs/dbraw/zinc/77/34/99/569773499.db2.gz	JKQQHSVDSOCHNW-ZQTIHHSBSA-N	0	0	494.508	1.283	40	30		JDEBRN
CC(=N/NC(=S)NCC[NH+]1CCCCC1)/C(C)=N\NC(=S)NCC[NH+]1CCCCC1	ZINC000104201286	569843036	/nfs/dbraw/zinc/84/30/36/569843036.db2.gz	RFZXOOKXYRDPOR-BOYKQRMESA-N	0	0	454.714	1.638	40	30		JDEBRN
CC1(C)CC(=O)C(=C(NNC(=S)NN)C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)C(=O)C1	ZINC000104291932	569844797	/nfs/dbraw/zinc/84/47/97/569844797.db2.gz	TYNYJAVJISHGBY-OEAKJJBVSA-N	0	0	477.528	1.411	40	30		JDEBRN
CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C/NC(=S)N/N=C1\C(=O)Nc2ccccc21	ZINC000104304256	569845036	/nfs/dbraw/zinc/84/50/36/569845036.db2.gz	QONAGHSVZOGIRP-NTCAYCPXSA-N	0	0	462.491	1.657	40	30		JDEBRN
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)ON4C(=O)CCC4=O)cn1c32	ZINC000138786489	569866404	/nfs/dbraw/zinc/86/64/04/569866404.db2.gz	GWAXPOOAIKQGCV-LBPRGKRZSA-N	0	0	458.446	1.067	40	30		JDEBRN
C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O	ZINC000223254941	569905008	/nfs/dbraw/zinc/90/50/08/569905008.db2.gz	LEDKHXMUVSIVTL-QFIPXVFZSA-N	0	0	473.595	1.829	40	30		JDEBRN
COc1c(O)ccc(C=NNc2nc3nonc3[nH]c2=NNc2ccc(C)cc2)c1[N+](=O)[O-]	ZINC000408721322	570026862	/nfs/dbraw/zinc/02/68/62/570026862.db2.gz	OSVNEJIAYQVFHH-UKWGHVSLSA-N	0	0	451.403	1.672	40	30		JDEBRN
O=C1NC(=O)c2cc(S(=O)(=O)ON3C(=O)c4cccc5cc([N+](=O)[O-])cc(c54)C3=O)ccc21	ZINC000226860147	570039139	/nfs/dbraw/zinc/03/91/39/570039139.db2.gz	YQLMCGYQDXWHGS-UHFFFAOYSA-N	0	0	467.371	1.548	40	30		JDEBRN
CC(C)OC(=O)[C@@]1(C#N)[C@H]2C=CC(C(N)=O)=CN2[C@H](C(N)=O)[C@H]1c1ccccc1C(F)(F)F	ZINC000245226234	570055027	/nfs/dbraw/zinc/05/50/27/570055027.db2.gz	LNQSYYQUSLSJQZ-VWXURSGXSA-N	0	0	462.428	1.728	40	30		JDEBRN
CC(C)OC(=O)[C@@]1(C#N)[C@H]2C=CC(C(N)=O)=CN2[C@@H](C(N)=O)[C@H]1c1ccccc1C(F)(F)F	ZINC000245226233	570055028	/nfs/dbraw/zinc/05/50/28/570055028.db2.gz	LNQSYYQUSLSJQZ-LHUKNYEISA-N	0	0	462.428	1.728	40	30		JDEBRN
CN1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000245229486	570055942	/nfs/dbraw/zinc/05/59/42/570055942.db2.gz	YXGWHTVFWSGOMH-BOSHMERISA-N	0	0	453.586	1.849	40	30		JDEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(O)cc1	ZINC000408959083	570085250	/nfs/dbraw/zinc/08/52/50/570085250.db2.gz	YGDSMDFHMSWDLY-NBBJKDIKSA-N	0	0	484.509	1.913	40	30		JDEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccco1	ZINC000408959400	570085315	/nfs/dbraw/zinc/08/53/15/570085315.db2.gz	ZNBYOVFDVDRMJZ-BROWTRMISA-N	0	0	458.471	1.800	40	30		JDEBRN
CCCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000254504533	570105820	/nfs/dbraw/zinc/10/58/20/570105820.db2.gz	UKAGMNQCUJXWDW-IIDPUWFRSA-N	0	0	483.606	1.746	40	30		JDEBRN
CCCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O	ZINC000254504532	570105834	/nfs/dbraw/zinc/10/58/34/570105834.db2.gz	UKAGMNQCUJXWDW-GJTYKATRSA-N	0	0	483.606	1.746	40	30		JDEBRN
C=CCn1c2nnc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)n2c2ccccc2c1=O	ZINC000002639675	194162968	/nfs/dbraw/zinc/16/29/68/194162968.db2.gz	COJQHCAZKOCUPV-UHFFFAOYSA-N	0	0	498.590	1.329	40	30		JDEBRN
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OCC#N	ZINC000059139572	195392714	/nfs/dbraw/zinc/39/27/14/195392714.db2.gz	ZXTUWOMBEOSUGI-UHFFFAOYSA-N	0	0	471.276	1.801	40	30		JDEBRN
C=CCN(CC=C)C(=O)Cn1c(=O)/c(=C\c2cc(OC)cc(OC)c2)s/c1=C\C(=O)OCC	ZINC000033431834	518764499	/nfs/dbraw/zinc/76/44/99/518764499.db2.gz	ONUIDBFWTPJXGY-SIHLFLJHSA-N	0	0	472.563	1.300	40	30		JDEBRN
C=CCNC(=O)N[C@H]1CCN(C(=O)CC(C)(C)C)[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000003839203	518911249	/nfs/dbraw/zinc/91/12/49/518911249.db2.gz	UUUKKKCUCZYLSA-VWPQPMDRSA-N	0	0	496.612	1.571	40	30	biogenic,in-vitro	JDEBRN
C=CCc1ccccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	ZINC000036369581	519149014	/nfs/dbraw/zinc/14/90/14/519149014.db2.gz	ZSFOYFIEAUHINE-HPAIXVDQSA-N	0	0	463.483	1.450	40	30		JDEBRN
CC(=O)Nc1ccc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	ZINC000003264257	519709130	/nfs/dbraw/zinc/70/91/30/519709130.db2.gz	GQUZZBVUKPZWTN-KGENOOAVSA-N	0	0	461.569	1.986	40	30		JDEBRN
CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	ZINC000003882063	519755256	/nfs/dbraw/zinc/75/52/56/519755256.db2.gz	XGMPVBXKDAHORN-NEUNXDCKSA-N	0	0	478.513	1.762	40	30		JDEBRN
CCc1cccc(OC[C@@H](O)Cn2c(N=NCc3ccncc3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000012414132	521777648	/nfs/dbraw/zinc/77/76/48/521777648.db2.gz	GDXALNBSKWHAAB-BIXBROTJSA-N	0	0	463.498	1.267	40	30		JDEBRN
COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4ccccc4C#N)CO[C@H]23)cc1	ZINC000004235630	524581986	/nfs/dbraw/zinc/58/19/86/524581986.db2.gz	DKZKAGNIIRFQIL-ONCXSQPRSA-N	0	0	459.480	1.629	40	30	biogenic,in-vitro	JDEBRN
Cc1c(NC(=O)/C=N/OCC(=O)NCCc2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C	ZINC000003298761	525826359	/nfs/dbraw/zinc/82/63/59/525826359.db2.gz	OUFNXRFZLHWZHS-VULFUBBASA-N	0	0	453.474	1.923	40	30		JDEBRN
O=C1c2cccc3c(NC(CO)(CO)CO)ccc(c23)C(=O)N1/N=C/c1ccc(O)c(O)c1	ZINC000016431496	527126166	/nfs/dbraw/zinc/12/61/66/527126166.db2.gz	JWSGFFIPUVOZNN-PGGKNCGUSA-N	0	0	451.435	1.009	40	30		JDEBRN
COc1ccc(-c2c(C#N)c(=S)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c3c2CCCC3)cc1	ZINC000005956126	554498827	/nfs/dbraw/zinc/49/88/27/554498827.db2.gz	UNYDCIUYILQIRL-KMHBYZIFSA-N	0	0	458.536	1.616	40	30		JDEBRN
COc1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@]3(O)c3ccccc32)cc1[N+](=O)[O-]	ZINC000008834656	554732619	/nfs/dbraw/zinc/73/26/19/554732619.db2.gz	MHANBCBILWSWAU-DGNXNODXSA-N	0	0	475.479	1.149	40	30		JDEBRN
C=C1C[S@@](=O)[C@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1	ZINC000008927229	554824471	/nfs/dbraw/zinc/82/44/71/554824471.db2.gz	HBKWKOGDTHDLLR-VPFYNJLZSA-N	0	0	499.501	1.057	40	30		JDEBRN
C=CCc1ccccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O	ZINC000014158859	555715771	/nfs/dbraw/zinc/71/57/71/555715771.db2.gz	ZSFOYFIEAUHINE-JFCAZQBUSA-N	0	0	463.483	1.450	40	30		JDEBRN
CCOCCn1c(N=NCc2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C	ZINC000012559274	556049591	/nfs/dbraw/zinc/04/95/91/556049591.db2.gz	PUDOUTLDEOGKRM-KEBDBYFISA-N	0	0	465.308	1.677	40	30		JDEBRN
COC(=O)C(C[C@@H](NNc1ccccc1[N+](=O)[O-])C(=O)OC)N=Nc1ccccc1[N+](=O)[O-]	ZINC000016189631	556128630	/nfs/dbraw/zinc/12/86/30/556128630.db2.gz	XLWAYZPCTHIHEJ-AMIRFAGSSA-N	0	0	460.403	1.992	40	30		JDEBRN
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)Cn1c(=O)[nH]cc(F)c1=O	ZINC000017104922	556216961	/nfs/dbraw/zinc/21/69/61/556216961.db2.gz	XPZFBPSEAITFLP-RMVRANANSA-N	0	0	472.513	1.687	40	30		JDEBRN
CCOc1ccc(NC(=O)C(=O)C(=C(NN)C(=O)OC)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1	ZINC000017216019	556242170	/nfs/dbraw/zinc/24/21/70/556242170.db2.gz	UOHPOMHZHPCOMQ-KDDXFAOSSA-N	0	0	496.436	1.421	40	30		JDEBRN
COc1ccc(/C=N/[C@H]2[C@@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1	ZINC000018060719	556281497	/nfs/dbraw/zinc/28/14/97/556281497.db2.gz	BPVDJXUNJWJXMH-XCFNEGSZSA-N	0	0	465.455	1.197	40	30		JDEBRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/CO)COC(=O)/C(C)=C/CO)CC(=C)[C@@H]1CC(=O)[C@@H](C)[C@@H]12	ZINC000031165925	556393692	/nfs/dbraw/zinc/39/36/92/556393692.db2.gz	VUJFFBGJRUFEKJ-ZWHHXVPWSA-N	0	0	474.506	1.198	40	30	biogenic,in-vitro	JDEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	ZINC000032507532	556441562	/nfs/dbraw/zinc/44/15/62/556441562.db2.gz	FZLYPRCIRPZZMY-IFLRXUOCSA-N	0	0	471.576	1.990	40	30		JDEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	ZINC000032507893	556442460	/nfs/dbraw/zinc/44/24/60/556442460.db2.gz	FMRMIHGVTUEVHO-JMODHWCFSA-N	0	0	497.595	1.927	40	30		JDEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	ZINC000032507888	556442499	/nfs/dbraw/zinc/44/24/99/556442499.db2.gz	TWHAGJDXNDYXSR-GOIBHPIQSA-N	0	0	483.568	1.537	40	30		JDEBRN
COc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032508432	556443164	/nfs/dbraw/zinc/44/31/64/556443164.db2.gz	GQCHTDUVKXVXCP-SHAAHDTPSA-N	0	0	455.558	1.821	40	30		JDEBRN
COc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000032635288	556456813	/nfs/dbraw/zinc/45/68/13/556456813.db2.gz	OMTYPPLUMGBTFG-MVPMXXAQSA-N	0	0	455.558	1.821	40	30		JDEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	ZINC000032639629	556458812	/nfs/dbraw/zinc/45/88/12/556458812.db2.gz	PJKHFUYBQAPLGK-GOIBHPIQSA-N	0	0	483.568	1.932	40	30		JDEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	ZINC000032639627	556458869	/nfs/dbraw/zinc/45/88/69/556458869.db2.gz	PJKHFUYBQAPLGK-TYOZFTEKSA-N	0	0	483.568	1.932	40	30		JDEBRN
CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C\c3ccccc3)c(=O)n2-c2ccc(F)cc2)CC1	ZINC000032666010	556466643	/nfs/dbraw/zinc/46/66/43/556466643.db2.gz	MTNVZUNQGOHGQO-RKXACLNXSA-N	0	0	462.550	1.705	40	30		JDEBRN
NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2C(=O)Nc3ccccc32)CC1	ZINC000059489836	569605886	/nfs/dbraw/zinc/60/58/86/569605886.db2.gz	PJQGFKAGPMORHA-UHFFFAOYSA-N	0	0	472.483	1.249	40	30		JDEBRN
CC(C)OC(=O)[C@]1(C#N)[C@H]2C=CC(C(N)=O)=CN2[C@H](C(N)=O)[C@@H]1c1ccccc1C(F)(F)F	ZINC000033657671	569629903	/nfs/dbraw/zinc/62/99/03/569629903.db2.gz	LNQSYYQUSLSJQZ-MXTNKPTQSA-N	0	0	462.428	1.728	40	30		JDEBRN
CC(C)OC(=O)[C@@]1(C#N)[C@H]2C=CC(C(N)=O)=CN2[C@H](C(N)=O)[C@@H]1c1ccccc1C(F)(F)F	ZINC000033657672	569629906	/nfs/dbraw/zinc/62/99/06/569629906.db2.gz	LNQSYYQUSLSJQZ-JJDSTIRJSA-N	0	0	462.428	1.728	40	30		JDEBRN
N#Cc1cc2cc3c(cc2nc1N1CCCN(C(=S)NCCCN2CCOCC2)CC1)OCO3	ZINC000035311304	569680150	/nfs/dbraw/zinc/68/01/50/569680150.db2.gz	TXLXCWXKQYADIG-UHFFFAOYSA-N	0	0	482.610	1.944	40	30		JDEBRN
N#Cc1cc2cc3c(cc2nc1NCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCO3	ZINC000035311312	569680200	/nfs/dbraw/zinc/68/02/00/569680200.db2.gz	ARRDPMFJOGCKGD-UHFFFAOYSA-N	0	0	454.464	1.997	40	30		JDEBRN
C=C1C(=O)[C@]23[C@@H](O)[C@@]1(O)C[C@H](OC(C)=O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3O	ZINC000035415699	569692119	/nfs/dbraw/zinc/69/21/19/569692119.db2.gz	OGCASFWCVLELAH-ZMZLSDIASA-N	0	0	450.528	1.294	40	30		JDEBRN
C=C[C@]1(C)CC[C@H]2C(=CC[C@H]3[C@](C)(CO[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@@H](O)CC[C@]23C)C1	ZINC000085946247	569716681	/nfs/dbraw/zinc/71/66/81/569716681.db2.gz	MNLKJAWNYVVDPI-KZDXTCMVSA-N	0	0	466.615	1.909	40	30		JDEBRN
C=C[C@@]1(C)CC[C@@H]2C(=CC[C@H]3[C@](C)(CO[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@@H](O)CC[C@@]32C)C1	ZINC000085946242	569716714	/nfs/dbraw/zinc/71/67/14/569716714.db2.gz	MNLKJAWNYVVDPI-IZDZJTFCSA-N	0	0	466.615	1.909	40	30		JDEBRN
CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C/c3ccccc3)c(=O)n2-c2ccc(F)cc2)CC1	ZINC000097993606	569748773	/nfs/dbraw/zinc/74/87/73/569748773.db2.gz	MTNVZUNQGOHGQO-XONZCVNRSA-N	0	0	462.550	1.705	40	30		JDEBRN
CN1c2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C)CC2)C1=O	ZINC000100260669	569756545	/nfs/dbraw/zinc/75/65/45/569756545.db2.gz	UZZFEKWDEKFERG-QOCHGBHMSA-N	0	0	458.500	1.324	40	30		JDEBRN
CCCCCCCC(=O)N[C@@H]1[C@@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000100498996	569762584	/nfs/dbraw/zinc/76/25/84/569762584.db2.gz	SOBYJNVPAZDYKQ-OCVXTVMPSA-N	0	0	473.519	1.546	40	30		JDEBRN
COC(=O)c1c(OC)c2c(c(Cl)c1OC)O[C@@]1(C2=O)C(OC)=CC(=O)[C@H](C(=O)OC)[C@@H]1C	ZINC000100646514	569766017	/nfs/dbraw/zinc/76/60/17/569766017.db2.gz	DBSCVAHNPJOQAM-GSADZCJLSA-N	0	0	468.842	1.996	40	30		JDEBRN
COC(=O)c1c(OC)c2c(c(Cl)c1OC)O[C@@]1(C2=O)C(OC)=CC(=O)[C@@H](C(=O)OC)[C@@H]1C	ZINC000100646511	569766097	/nfs/dbraw/zinc/76/60/97/569766097.db2.gz	DBSCVAHNPJOQAM-PZLHRIISSA-N	0	0	468.842	1.996	40	30		JDEBRN
COC(=O)[C@H]1C(=O)C(=CN[C@@H](C)C[NH+]=CC2=C([O-])[C@H](C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C	ZINC000100745687	569768653	/nfs/dbraw/zinc/76/86/53/569768653.db2.gz	ALRYJPRJFPKDTE-KWLRGWLJSA-N	0	0	490.553	1.037	40	30		JDEBRN
CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1OS(C)(=O)=O	ZINC000037246202	569781881	/nfs/dbraw/zinc/78/18/81/569781881.db2.gz	LPVHBCBYCLTQLX-LLINQDLYSA-N	0	0	477.535	1.892	40	30		JDEBRN
C=CCn1c2nn(CC(=O)NCc3ccccc3)c(=O)n2c2cc(C(=O)N[C@H](C)CC)ccc2c1=O	ZINC000038486847	569801605	/nfs/dbraw/zinc/80/16/05/569801605.db2.gz	DWXBRTBFHQJESM-QGZVFWFLSA-N	0	0	488.548	1.842	40	30		JDEBRN
COC(=O)C(O)=C(C(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1C#N)c1nc2ccccc2[nH]c1=O	ZINC000102781112	569823695	/nfs/dbraw/zinc/82/36/95/569823695.db2.gz	OYEVJXYVCCCANN-HNNXBMFYSA-N	0	0	463.362	1.149	40	30		JDEBRN
CO[C@@H]1O[C@@H]2CO[C@@H]([C@H]2OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1	ZINC000104052111	569840136	/nfs/dbraw/zinc/84/01/36/569840136.db2.gz	ADHOPUKMHHXOBB-NXNFSMPISA-N	0	0	484.548	1.922	40	30		JDEBRN
CCOC(=O)N(OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000104119343	569841217	/nfs/dbraw/zinc/84/12/17/569841217.db2.gz	GUPJYQZOFRDPKY-UHFFFAOYSA-N	0	0	491.412	1.902	40	30		JDEBRN
O[C@@H](COC(N(F)F)(N(F)F)N(F)F)[C@@H](O)COC(N(F)F)(N(F)F)N(F)F	ZINC000104206860	569843119	/nfs/dbraw/zinc/84/31/19/569843119.db2.gz	TWPFOLGNNIHAKX-IMJSIDKUSA-N	0	0	456.144	1.390	40	30		JDEBRN
CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(C)=O)C[C@@]21C	ZINC000118922284	569863631	/nfs/dbraw/zinc/86/36/31/569863631.db2.gz	GUCAKFHFJFTIBZ-XSJWMLFPSA-N	0	0	478.513	1.762	40	30		JDEBRN
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)Cn1c(=O)cc[nH]c1=O	ZINC000118927524	569863820	/nfs/dbraw/zinc/86/38/20/569863820.db2.gz	XRXBEYJDVHOGHO-CYDKIFNUSA-N	0	0	454.523	1.548	40	30		JDEBRN
CCCCCCCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@H]1OC(C)=O	ZINC000195528836	569873478	/nfs/dbraw/zinc/87/34/78/569873478.db2.gz	SOBYJNVPAZDYKQ-PQZYZXGRSA-N	0	0	473.519	1.546	40	30		JDEBRN
C=CCN1C(=O)NC(=O)[C@@](Cc2ccc(OC)cc2)(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O	ZINC000217376433	569879960	/nfs/dbraw/zinc/87/99/60/569879960.db2.gz	YQJUXTGBQNAGHT-ASHZAFPQSA-N	0	0	490.560	1.770	40	30		JDEBRN
C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O	ZINC000223537120	569915025	/nfs/dbraw/zinc/91/50/25/569915025.db2.gz	XHPUMNZWQBEOKI-JOCHJYFZSA-N	0	0	459.568	1.959	40	30		JDEBRN
C=CCN(c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1)S(C)(=O)=O	ZINC000224218475	569936926	/nfs/dbraw/zinc/93/69/26/569936926.db2.gz	ZZLCVVYCANQDET-UHFFFAOYSA-N	0	0	481.596	1.698	40	30		JDEBRN
COc1c(I)cc(I)cc1C=NNC(N)=N[N+](=O)[O-]	ZINC000408718113	570025924	/nfs/dbraw/zinc/02/59/24/570025924.db2.gz	KHZIJRYBCWZDNK-PQMHYQBVSA-N	0	0	489.011	1.544	40	30		JDEBRN
COc1c(O)ccc(CN=Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)c1[N+](=O)[O-]	ZINC000408718477	570026077	/nfs/dbraw/zinc/02/60/77/570026077.db2.gz	PYLAOBHFZPCWJM-ZVHZXABRSA-N	0	0	480.485	1.811	40	30		JDEBRN
CCOc1cc(C=NN2C(=S)N=NC2C)cc(I)c1OCC(N)=O	ZINC000408858769	570056912	/nfs/dbraw/zinc/05/69/12/570056912.db2.gz	PLDDNEIYHZZEKM-UBKPWBPPSA-N	0	0	461.285	1.625	40	30		JDEBRN
C#CCOc1c(I)cc(C=C2C(=O)NC(=S)N(C)C2=O)cc1OC	ZINC000408913107	570073844	/nfs/dbraw/zinc/07/38/44/570073844.db2.gz	KRTMSHDNPJUDRF-UXBLZVDNSA-N	0	0	456.261	1.568	40	30		JDEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cccc(O)c1	ZINC000408940378	570082410	/nfs/dbraw/zinc/08/24/10/570082410.db2.gz	BYSZKZXOILSMSY-HNSFORISSA-N	0	0	484.509	1.913	40	30		JDEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cccnc1	ZINC000408944831	570083288	/nfs/dbraw/zinc/08/32/88/570083288.db2.gz	GWSCEVCSQJSUQW-VCWDSGFXSA-N	0	0	469.498	1.602	40	30		JDEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(O)cc1	ZINC000408959082	570085248	/nfs/dbraw/zinc/08/52/48/570085248.db2.gz	YGDSMDFHMSWDLY-HNSFORISSA-N	0	0	484.509	1.913	40	30		JDEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(O)cc1	ZINC000408959081	570085270	/nfs/dbraw/zinc/08/52/70/570085270.db2.gz	YGDSMDFHMSWDLY-GZNYDSFXSA-N	0	0	484.509	1.913	40	30		JDEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccco1	ZINC000408959402	570085297	/nfs/dbraw/zinc/08/52/97/570085297.db2.gz	ZNBYOVFDVDRMJZ-MEEJOMPNSA-N	0	0	458.471	1.800	40	30		JDEBRN
OC[C@H]1O[C@@H](O[C@H]2[C@@H]3O[C@@H]3[C@@H]3OC[C@H]2O3)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O	ZINC000258833667	570154072	/nfs/dbraw/zinc/15/40/72/570154072.db2.gz	KZPKDLAMVCCZCS-CHDGIDJFSA-N	0	0	486.517	1.143	40	30		JDEBRN
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(C=C3NC(C)=C(C(=O)OC)C3=O)o2)cc1	ZINC000409185559	570160635	/nfs/dbraw/zinc/16/06/35/570160635.db2.gz	MMYMTPWFHOLCFY-WOJGMQOQSA-N	0	0	481.461	1.671	40	30		JDEBRN
CCOc1cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCC(N)=O	ZINC000409216636	570172817	/nfs/dbraw/zinc/17/28/17/570172817.db2.gz	MUVDBXURMJWVIH-OYKKKHCWSA-N	0	0	454.535	1.781	40	30		JDEBRN
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1OS(C)(=O)=O	ZINC000004565598	194392683	/nfs/dbraw/zinc/39/26/83/194392683.db2.gz	LPVHBCBYCLTQLX-GSKAWHTLSA-N	0	0	477.535	1.892	40	30		JDEBRN
CC(=O)OC[C@@H]1O[C@H](n2c(C)c(C)cc(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005540385	194406737	/nfs/dbraw/zinc/40/67/37/194406737.db2.gz	XIHHPZAYTJWNPJ-ZPAWYTMASA-N	0	0	494.522	1.962	40	30		JDEBRN
CCOC(=O)N(OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000004964179	194402230	/nfs/dbraw/zinc/40/22/30/194402230.db2.gz	ZOLXZUXKISWHNT-UHFFFAOYSA-N	0	0	475.413	1.971	40	30		JDEBRN
C#CCOc1c(I)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC	ZINC000059139574	195392701	/nfs/dbraw/zinc/39/27/01/195392701.db2.gz	QMIAZVGVKOGLDF-UHFFFAOYSA-N	0	0	470.288	1.911	40	30		JDEBRN
COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(CCO)CC2)cc1OC	ZINC000059523022	195409009	/nfs/dbraw/zinc/40/90/09/195409009.db2.gz	BUFFBYDHCDCADF-PXLXIMEGSA-N	0	0	493.542	1.357	40	30		JDEBRN
C#C[C@@H](OC(C)=O)[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3Cl)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005665588	518351417	/nfs/dbraw/zinc/35/14/17/518351417.db2.gz	ZWARDOZVLUWMRZ-CMFWHNJASA-N	0	0	471.253	1.459	40	30		JDEBRN
C#C[C@@H](OC(C)=O)[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005665585	518351973	/nfs/dbraw/zinc/35/19/73/518351973.db2.gz	ZWARDOZVLUWMRZ-PVVBMZFRSA-N	0	0	471.253	1.459	40	30		JDEBRN
CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4ccccc4C#N)CO[C@H]23)cc1	ZINC000004235830	518373902	/nfs/dbraw/zinc/37/39/02/518373902.db2.gz	WFSLLUBNERJFRU-UYWIDEMCSA-N	0	0	471.491	1.823	40	30	biogenic,in-vitro	JDEBRN
C=CCN1c2ccccc2[C@]2(C1=O)c1c(cc(C)n(C[C@@H]3CCCO3)c1=O)OC(N)=C2C(=O)OC	ZINC000016779506	518879434	/nfs/dbraw/zinc/87/94/34/518879434.db2.gz	HXYNBUCABIFYIB-QMTYFTJSSA-N	0	0	477.517	1.890	40	30		JDEBRN
C=CCn1c2nn(CC(=O)NCc3ccccc3)c(=O)n2c2cc(C(=O)N[C@@H](C)CC)ccc2c1=O	ZINC000038486848	519272436	/nfs/dbraw/zinc/27/24/36/519272436.db2.gz	DWXBRTBFHQJESM-KRWDZBQOSA-N	0	0	488.548	1.842	40	30		JDEBRN
CCOc1ccccc1NC(=O)C(=O)C(=C(NN)C(=O)OC)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000017216169	521522932	/nfs/dbraw/zinc/52/29/32/521522932.db2.gz	ZNRYJDLKGZESAJ-OHYMYOQYSA-N	0	0	496.436	1.421	40	30		JDEBRN
CCN1c2ccccc2C(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C1=O	ZINC000009140562	521731034	/nfs/dbraw/zinc/73/10/34/521731034.db2.gz	VWZTUXCSKMFLCV-QOCHGBHMSA-N	0	0	459.484	1.798	40	30		JDEBRN
CCc1cccc(OC[C@@H](O)Cn2c(N=NCc3ccc(O)cc3O)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000012414134	521780198	/nfs/dbraw/zinc/78/01/98/521780198.db2.gz	JKQQHSVDSOCHNW-XMQIJXBMSA-N	0	0	494.508	1.283	40	30		JDEBRN
COC(=O)C(C[C@H](NNc1ccccc1[N+](=O)[O-])C(=O)OC)N=Nc1ccccc1[N+](=O)[O-]	ZINC000016189633	522738829	/nfs/dbraw/zinc/73/88/29/522738829.db2.gz	XLWAYZPCTHIHEJ-ZOKHCUHISA-N	0	0	460.403	1.992	40	30		JDEBRN
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000005808714	523083661	/nfs/dbraw/zinc/08/36/61/523083661.db2.gz	GXKMWJJALPVOEK-GCSUUFGQSA-N	0	0	464.474	1.035	40	30		JDEBRN
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000005808711	523084844	/nfs/dbraw/zinc/08/48/44/523084844.db2.gz	GXKMWJJALPVOEK-UMBJODAVSA-N	0	0	464.474	1.035	40	30		JDEBRN
CO[C@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	ZINC000004921666	524022276	/nfs/dbraw/zinc/02/22/76/524022276.db2.gz	JIEJIXLALRVVJF-IKVWTGGYSA-N	0	0	450.465	1.785	40	30		JDEBRN
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c3nc[nH]c4=O)[C@H]3OC(C)(C)O[C@H]23)cc1	ZINC000005052590	525622679	/nfs/dbraw/zinc/62/26/79/525622679.db2.gz	CFTSWYJTZCVVBQ-JNNRSPCRSA-N	0	0	462.484	1.251	40	30		JDEBRN
COc1cccc(-c2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=S)Nc2cccc(C#N)c2)c1	ZINC000004147941	525735543	/nfs/dbraw/zinc/73/55/43/525735543.db2.gz	FWMBBODHWVGHBT-VNTMZGSJSA-N	0	0	463.523	1.914	40	30	biogenic,in-vitro	JDEBRN
N#Cc1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc3c(c2)OCO3)c1	ZINC000004147756	526721841	/nfs/dbraw/zinc/72/18/41/526721841.db2.gz	WHCVFMXALYMAGZ-XAMWDVODSA-N	0	0	493.505	1.760	40	30	biogenic,in-vitro	JDEBRN
NC(=O)C1=c2sc(=Cc3ccco3)c(=O)n2C(N)=C(C(=O)c2ccccc2)[C@@H]1c1ccco1	ZINC000016476502	526853374	/nfs/dbraw/zinc/85/33/74/526853374.db2.gz	OGTBISQPPNGAHN-WBILKINKSA-N	0	0	459.483	1.368	40	30		JDEBRN
O=C1c2cccc3c(NC(CO)(CO)CO)ccc(c23)C(=O)N1/N=C\c1ccc(O)cc1O	ZINC000016431505	527126489	/nfs/dbraw/zinc/12/64/89/527126489.db2.gz	HHJLNKWWBAOLAS-OPVMPGTRSA-N	0	0	451.435	1.009	40	30		JDEBRN
O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(O)c(O)c2O)cc1)N1CCOCC1	ZINC000003259044	527277857	/nfs/dbraw/zinc/27/78/57/527277857.db2.gz	UDZPPIOKMXQGHW-YBFXNURJSA-N	0	0	452.514	1.145	40	30		JDEBRN
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000008214538	554564190	/nfs/dbraw/zinc/56/41/90/554564190.db2.gz	SMSMUZPFFJLROV-LARVYCNESA-N	0	0	492.609	1.520	40	30		JDEBRN
O=c1[nH]c2ccc(S(=O)(=O)ON3C(=O)c4cccc5cc([N+](=O)[O-])cc(c54)C3=O)cc2[nH]1	ZINC000008898362	554788686	/nfs/dbraw/zinc/78/86/86/554788686.db2.gz	HOKMCEBNGKYCFJ-UHFFFAOYSA-N	0	0	454.376	1.834	40	30		JDEBRN
CCOCCCN(CCC#N)C(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1	ZINC000013513471	555484332	/nfs/dbraw/zinc/48/43/32/555484332.db2.gz	GSURFBWMUDKOLO-UHFFFAOYSA-N	0	0	475.575	1.232	40	30		JDEBRN
COc1cccc(NC(=O)C(=CS(=O)(=O)CCC(C(C)=O)C(C)=O)NNC(C)(C)C)c1	ZINC000016957672	556188957	/nfs/dbraw/zinc/18/89/57/556188957.db2.gz	MMAFNYWYUGCYJM-FCDQGJHFSA-N	0	0	453.561	1.977	40	30		JDEBRN
Cn1nnnc1CCN(CCN(CCc1nnnn1C)/N=C\c1ccccc1)/N=C\c1ccccc1	ZINC000017105055	556216957	/nfs/dbraw/zinc/21/69/57/556216957.db2.gz	ZEWXVMPIPRXGQP-DQIQZUARSA-N	0	0	486.588	1.191	40	30		JDEBRN
COC(=O)C(=C(NNC(N)=S)C(=O)Nc1ccccc1[N+](=O)[O-])c1cnc2ccccc2n1	ZINC000017213229	556242181	/nfs/dbraw/zinc/24/21/81/556242181.db2.gz	GJKKDQNOEGHAPX-KHIYJPSVSA-N	0	0	467.467	1.623	40	30		JDEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	ZINC000032507531	556441577	/nfs/dbraw/zinc/44/15/77/556441577.db2.gz	FZLYPRCIRPZZMY-CCPSXUOJSA-N	0	0	471.576	1.990	40	30		JDEBRN
COc1ccc(OC)c(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000032634383	556455327	/nfs/dbraw/zinc/45/53/27/556455327.db2.gz	KSXKJMJRDZAURO-XSAZEUPQSA-N	0	0	485.584	1.830	40	30		JDEBRN
COc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000032635286	556456785	/nfs/dbraw/zinc/45/67/85/556456785.db2.gz	OMTYPPLUMGBTFG-RSFRFDCHSA-N	0	0	455.558	1.821	40	30		JDEBRN
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	ZINC000032639599	556458574	/nfs/dbraw/zinc/45/85/74/556458574.db2.gz	QWMVWXBXUYLNMU-DDGKQPTKSA-N	0	0	466.322	1.539	40	30		JDEBRN
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	ZINC000032639598	556458586	/nfs/dbraw/zinc/45/85/86/556458586.db2.gz	QWMVWXBXUYLNMU-NZQCTYEBSA-N	0	0	466.322	1.539	40	30		JDEBRN
CCC(N=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(OC)c(OC)c1	ZINC000059502990	569606270	/nfs/dbraw/zinc/60/62/70/569606270.db2.gz	MMLJNVIBUYHZFZ-YZSQISJMSA-N	0	0	457.535	1.788	40	30		JDEBRN
COc1c(I)cc(I)cc1CN=Nc1nnc(C)n1N	ZINC000059639377	569607373	/nfs/dbraw/zinc/60/73/73/569607373.db2.gz	IVNCGAUQLDHOOP-PJQLUOCWSA-N	0	0	498.066	1.964	40	30		JDEBRN
CC(C)OC(=O)[C@]1(C#N)[C@@H](c2ccccc2C(F)(F)F)[C@@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21	ZINC000033657670	569629881	/nfs/dbraw/zinc/62/98/81/569629881.db2.gz	LNQSYYQUSLSJQZ-IAGYGMIVSA-N	0	0	462.428	1.728	40	30		JDEBRN
C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@](C)(CO[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@@H](O)CC[C@@]32C)C1	ZINC000085946243	569716708	/nfs/dbraw/zinc/71/67/08/569716708.db2.gz	MNLKJAWNYVVDPI-KADSZERYSA-N	0	0	466.615	1.909	40	30		JDEBRN
C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@](C)(CO[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@@H](O)CC[C@]23C)C1	ZINC000085946246	569716713	/nfs/dbraw/zinc/71/67/13/569716713.db2.gz	MNLKJAWNYVVDPI-ANRWRUDBSA-N	0	0	466.615	1.909	40	30		JDEBRN
CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C/c3ccc(F)cc3)c(=O)n2-c2ccc(F)cc2)CC1	ZINC000097993597	569748818	/nfs/dbraw/zinc/74/88/18/569748818.db2.gz	SDCJJYRZNYLPDS-HQTVGPENSA-N	0	0	480.540	1.844	40	30		JDEBRN
CN1c2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(C(N)=O)CC2)C1=O	ZINC000100260650	569756511	/nfs/dbraw/zinc/75/65/11/569756511.db2.gz	UAQFZGUDAVRHGD-CLCOLTQESA-N	0	0	486.510	1.273	40	30		JDEBRN
COC(=O)c1c(OC)c2c(c(Cl)c1OC)O[C@@]1(C2=O)C(OC)=CC(=O)[C@@H](C(=O)OC)[C@H]1C	ZINC000100646510	569766095	/nfs/dbraw/zinc/76/60/95/569766095.db2.gz	DBSCVAHNPJOQAM-KJLUZHGOSA-N	0	0	468.842	1.996	40	30		JDEBRN
Cc1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)cc1[N+](=O)[O-]	ZINC000102612435	569814547	/nfs/dbraw/zinc/81/45/47/569814547.db2.gz	ORHZHCUDDZHFDW-UEBMVEOSSA-N	0	0	459.480	1.448	40	30		JDEBRN
Cc1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@]3(O)c3ccccc32)cc1[N+](=O)[O-]	ZINC000102612433	569814558	/nfs/dbraw/zinc/81/45/58/569814558.db2.gz	ORHZHCUDDZHFDW-QUPCICMCSA-N	0	0	459.480	1.448	40	30		JDEBRN
COc1ccc(CN2CNC(=NS(=O)(=O)c3ccc(OC)c(OC)c3)NC2)cc1OC	ZINC000040387023	569824476	/nfs/dbraw/zinc/82/44/76/569824476.db2.gz	USYHRTXBKVVHPN-UHFFFAOYSA-N	0	0	450.517	1.376	40	30		JDEBRN
CC1(C)CC(=O)C(=C(NNC(=S)NN)C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)C(=O)C1	ZINC000102986343	569830533	/nfs/dbraw/zinc/83/05/33/569830533.db2.gz	TYNYJAVJISHGBY-UCQKPKSFSA-N	0	0	477.528	1.411	40	30		JDEBRN
O[C@H](COC(N(F)F)(N(F)F)N(F)F)[C@@H](O)COC(N(F)F)(N(F)F)N(F)F	ZINC000104206854	569843084	/nfs/dbraw/zinc/84/30/84/569843084.db2.gz	TWPFOLGNNIHAKX-ZXZARUISSA-N	0	0	456.144	1.390	40	30		JDEBRN
COc1cccc(NC(=O)C(=CS(=O)(=O)CCC(C(C)=O)C(C)=O)NNC(C)(C)C)c1	ZINC000104290923	569844798	/nfs/dbraw/zinc/84/47/98/569844798.db2.gz	MMAFNYWYUGCYJM-NMWGTECJSA-N	0	0	453.561	1.977	40	30		JDEBRN
CO[C@@H]1C[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	ZINC000118923381	569863682	/nfs/dbraw/zinc/86/36/82/569863682.db2.gz	WGTMXQCMJVUCBH-UEXXMDLISA-N	0	0	450.503	1.845	40	30		JDEBRN
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)Cn1cc(F)c(=O)[nH]c1=O	ZINC000118927492	569863795	/nfs/dbraw/zinc/86/37/95/569863795.db2.gz	NWJWZAPAIDGAHR-IHYFZMOFSA-N	0	0	472.513	1.687	40	30		JDEBRN
CCOC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@]4(O)CC(=O)C=C[C@]4(COC(C)=O)[C@H]3[C@H](OC(C)=O)C[C@]12C	ZINC000118926969	569863832	/nfs/dbraw/zinc/86/38/32/569863832.db2.gz	MBWSSSGISWBMMZ-ZUXQBHFJSA-N	0	0	492.565	1.868	40	30		JDEBRN
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)Cn1c(=O)[nH]cc(F)c1=O	ZINC000118933728	569864056	/nfs/dbraw/zinc/86/40/56/569864056.db2.gz	XPZFBPSEAITFLP-IHYFZMOFSA-N	0	0	472.513	1.687	40	30		JDEBRN
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/NCCO)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000118936112	569864172	/nfs/dbraw/zinc/86/41/72/569864172.db2.gz	KRTLUNZEHYQHDL-XBNFCJRLSA-N	0	0	462.587	1.267	40	30		JDEBRN
C=CCc1ccccc1O[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	ZINC000195528671	569873454	/nfs/dbraw/zinc/87/34/54/569873454.db2.gz	ZSFOYFIEAUHINE-USWKJHDZSA-N	0	0	463.483	1.450	40	30		JDEBRN
C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O	ZINC000223537174	569915057	/nfs/dbraw/zinc/91/50/57/569915057.db2.gz	XHPUMNZWQBEOKI-QFIPXVFZSA-N	0	0	459.568	1.959	40	30		JDEBRN
COc1ccc(S(=O)(=O)/N=C2\CN(C)/C(=N/S(=O)(=O)c3ccc(C)cc3)CN2C)cc1	ZINC000408731552	570029220	/nfs/dbraw/zinc/02/92/20/570029220.db2.gz	LRCDHTVZVMEOIQ-FLFKKZLDSA-N	0	0	464.569	1.755	40	30		JDEBRN
O=C1NC(=O)c2cc(S(=O)(=O)OCCN3C(=O)c4cccc5cccc(c54)C3=O)ccc21	ZINC000226860177	570039096	/nfs/dbraw/zinc/03/90/96/570039096.db2.gz	CZDBFMGCIZMSPC-UHFFFAOYSA-N	0	0	450.428	1.725	40	30		JDEBRN
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)c(I)c2)C(=O)NC1=S	ZINC000408902328	570069262	/nfs/dbraw/zinc/06/92/62/570069262.db2.gz	HLGSNFJAUWPUEI-YRNVUSSQSA-N	0	0	486.287	1.656	40	30		JDEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cccnc1	ZINC000408944832	570083265	/nfs/dbraw/zinc/08/32/65/570083265.db2.gz	GWSCEVCSQJSUQW-XZEUNIQLSA-N	0	0	469.498	1.602	40	30		JDEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccccc1O	ZINC000408957449	570085086	/nfs/dbraw/zinc/08/50/86/570085086.db2.gz	SZHZSYMBUKCQCK-NBBJKDIKSA-N	0	0	484.509	1.913	40	30		JDEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccco1	ZINC000408959403	570085231	/nfs/dbraw/zinc/08/52/31/570085231.db2.gz	ZNBYOVFDVDRMJZ-XILVHTRDSA-N	0	0	458.471	1.800	40	30		JDEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccccn1	ZINC000408958847	570085272	/nfs/dbraw/zinc/08/52/72/570085272.db2.gz	XAUIRJRGGLPEOI-NXRYREPKSA-N	0	0	469.498	1.602	40	30		JDEBRN
CCCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O	ZINC000254504534	570105841	/nfs/dbraw/zinc/10/58/41/570105841.db2.gz	UKAGMNQCUJXWDW-RRPPUSTOSA-N	0	0	483.606	1.746	40	30		JDEBRN
CN(CCO)c1cc2c(cc1O)Nc1ccccc1N2C1=CC(=O)C(N(C)CCO)=CC1=O	ZINC000001566000	194128117	/nfs/dbraw/zinc/12/81/17/194128117.db2.gz	HEHOXSLEINQVTA-UHFFFAOYSA-N	0	0	450.495	1.860	40	30		JDEBRN
C=CCn1c(=O)n(CC=C)c(=O)n(CCOC(=O)COc2ccc(Cl)cc2Cl)c1=O	ZINC000001569031	194128362	/nfs/dbraw/zinc/12/83/62/194128362.db2.gz	ACBNYVLTDSYZAA-UHFFFAOYSA-N	0	0	456.282	1.473	40	30		JDEBRN
CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1OS(C)(=O)=O	ZINC000004565599	194392670	/nfs/dbraw/zinc/39/26/70/194392670.db2.gz	LPVHBCBYCLTQLX-KOORYGTMSA-N	0	0	477.535	1.892	40	30		JDEBRN
CC(=O)OC[C@@H]1O[C@@H](n2c(C)c(C)cc(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005540380	194406692	/nfs/dbraw/zinc/40/66/92/194406692.db2.gz	XIHHPZAYTJWNPJ-SRHPJPHMSA-N	0	0	494.522	1.962	40	30		JDEBRN
COCCn1c(N=NCc2cc(Br)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C	ZINC000096306665	130057291	/nfs/dbraw/zinc/05/72/91/130057291.db2.gz	MYZGDMNAEAFMGC-KEBDBYFISA-N	0	0	465.308	1.297	40	30		JDEBRN
C#C[C@@H](OC(C)=O)[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3Cl)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000005665587	518351998	/nfs/dbraw/zinc/35/19/98/518351998.db2.gz	ZWARDOZVLUWMRZ-LHNVCGPYSA-N	0	0	471.253	1.459	40	30		JDEBRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/C)COC(C)=O)C[C@]1(C)CC[C@H](O)[C@H](COC(C)=O)[C@H]2O1	ZINC000005410017	518659033	/nfs/dbraw/zinc/65/90/33/518659033.db2.gz	XYDKBCJHVLMYMJ-APIWJUASSA-N	0	0	480.510	1.387	40	30		JDEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	ZINC000032508240	518823678	/nfs/dbraw/zinc/82/36/78/518823678.db2.gz	TWBOXQPGBCZDTO-HEKOLYDNSA-N	0	0	469.541	1.541	40	30		JDEBRN
C=CCNC(=O)N[C@H]1CCN(C(=O)CC(C)(C)C)[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O	ZINC000003839151	518910736	/nfs/dbraw/zinc/91/07/36/518910736.db2.gz	FKJVUMFGWWXDRO-NSHGMRRFSA-N	0	0	457.575	1.090	40	30	biogenic,in-vitro	JDEBRN
C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccc([N+](=O)[O-])cc1)C(N)=O	ZINC000006003371	519106408	/nfs/dbraw/zinc/10/64/08/519106408.db2.gz	FJNGTHSYQLUHFA-DLBZAZTESA-N	0	0	478.502	1.858	40	30		JDEBRN
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000005808713	523084213	/nfs/dbraw/zinc/08/42/13/523084213.db2.gz	GXKMWJJALPVOEK-BKXWLNCVSA-N	0	0	464.474	1.035	40	30		JDEBRN
COc1ccc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1O	ZINC000003259087	523444607	/nfs/dbraw/zinc/44/46/07/523444607.db2.gz	PFTHOLUYKDLAGZ-DEDYPNTBSA-N	0	0	450.542	1.742	40	30		JDEBRN
CN1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000036638772	523673000	/nfs/dbraw/zinc/67/30/00/523673000.db2.gz	YXGWHTVFWSGOMH-ZKPVRQOTSA-N	0	0	453.586	1.849	40	30		JDEBRN
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2O)cc1	ZINC000072399372	525626395	/nfs/dbraw/zinc/62/63/95/525626395.db2.gz	NJSSICCENMLTKO-USYVTKNRSA-N	0	0	470.521	1.267	40	30	in-vitro	JDEBRN
Cc1nn([C@@H](C)OS(=O)(=O)C[C@H]2C[N+](C)(C)C[C@@H]2CS(=O)(=O)[O-])c2nc3ccccc3nc12	ZINC000016266426	526302106	/nfs/dbraw/zinc/30/21/06/526302106.db2.gz	LJMYDNXQPAJUFD-BZUAXINKSA-O	0	0	498.607	1.363	40	30		JDEBRN
Cc1nn([C@H](C)OS(=O)(=O)C[C@@H]2C[N+](C)(C)C[C@@H]2CS(=O)(=O)[O-])c2nc3ccccc3nc12	ZINC000016266422	526306296	/nfs/dbraw/zinc/30/62/96/526306296.db2.gz	LJMYDNXQPAJUFD-XHSDSOJGSA-O	0	0	498.607	1.363	40	30		JDEBRN
NC(=O)C1=c2sc(=Cc3ccco3)c(=O)n2C(N)=C(C(=O)c2ccccc2)[C@H]1c1ccco1	ZINC000016476505	526853524	/nfs/dbraw/zinc/85/35/24/526853524.db2.gz	OGTBISQPPNGAHN-TXQCQQFXSA-N	0	0	459.483	1.368	40	30		JDEBRN
O=C(/C=N/OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc2c(c1)OCCO2	ZINC000009452100	527659916	/nfs/dbraw/zinc/65/99/16/527659916.db2.gz	RQURJNMXHBDXOI-OEAKJJBVSA-N	0	0	488.522	1.822	40	30		JDEBRN
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c3nc[nH]c4=O)[C@H]3OC(C)(C)O[C@@H]23)cc1	ZINC000005052592	554485946	/nfs/dbraw/zinc/48/59/46/554485946.db2.gz	CFTSWYJTZCVVBQ-FVQSIRDASA-N	0	0	462.484	1.251	40	30		JDEBRN
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](n3cnc4c3nc[nH]c4=O)[C@H]3OC(C)(C)O[C@@H]23)cc1	ZINC000005052594	554486034	/nfs/dbraw/zinc/48/60/34/554486034.db2.gz	CFTSWYJTZCVVBQ-QBWPOKONSA-N	0	0	462.484	1.251	40	30		JDEBRN
CC(=O)OC[C@H]1O[C@@H](n2cc(C#N)c3c2nc(Cl)nc3Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005086443	554486620	/nfs/dbraw/zinc/48/66/20/554486620.db2.gz	HRZWUKJKBZSDGA-MBMVNNNZSA-N	0	0	471.253	1.934	40	30		JDEBRN
CC(=O)OC[C@@H]1O[C@H](n2c(C)cc(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005536946	554491914	/nfs/dbraw/zinc/49/19/14/554491914.db2.gz	ZEHHTKORCZQSBE-QSUVIHHLSA-N	0	0	494.522	1.962	40	30		JDEBRN
CC(=O)OC[C@@H]1O[C@@H](n2c(C)c(C)cc(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005540391	554491960	/nfs/dbraw/zinc/49/19/60/554491960.db2.gz	XIHHPZAYTJWNPJ-XIYVOTBMSA-N	0	0	494.522	1.962	40	30		JDEBRN
Cc1c2c(c(O)c3c(O)ccc(Cl)c13)C(=O)[C@@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]1C2	ZINC000019899112	555534822	/nfs/dbraw/zinc/53/48/22/555534822.db2.gz	NICZYMKKWKYGHT-KCCVRBTASA-N	0	0	460.870	1.109	40	30		JDEBRN
NC(N)=NS(=O)(=O)c1ccc(NC(=O)C(=Cc2cccnc2)NC(=O)c2cccs2)cc1	ZINC000013615093	555535936	/nfs/dbraw/zinc/53/59/36/555535936.db2.gz	WQAVZKYTCJHKCD-LFIBNONCSA-N	0	0	470.536	1.515	40	30		JDEBRN
C=CCN1c2ccccc2/C(=c2\sc3nc(=O)c(Cc4ccc(OC)c(OC)c4)nn3c2=O)C1=O	ZINC000013635920	555545359	/nfs/dbraw/zinc/54/53/59/555545359.db2.gz	KALPRWNQUZFSTA-QZQOTICOSA-N	0	0	488.525	1.570	40	30		JDEBRN
COc1cccc(C=NNc2nnc(SCC(=O)Nc3ccc4c(c3)C(=O)NC4=O)[nH]2)c1	ZINC000020274042	555749293	/nfs/dbraw/zinc/74/92/93/555749293.db2.gz	ATSZUNGERPMSPD-ZVBGSRNCSA-N	0	0	451.468	1.874	40	30		JDEBRN
CC(C)C[C@@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)C(N)=O	ZINC000011688557	555799154	/nfs/dbraw/zinc/79/91/54/555799154.db2.gz	CRCPLBFLOSEABN-YSSFQJQWSA-N	0	0	456.543	1.415	40	30	in-vitro	JDEBRN
COC(=O)C(NNC(C)(C)C)=C(C(=O)OC)C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1	ZINC000016957674	556188904	/nfs/dbraw/zinc/18/89/04/556188904.db2.gz	YTDYLNMYZQNHQM-CJVAQADSSA-N	0	0	479.471	1.418	40	30		JDEBRN
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)Cn1c(=O)cc[nH]c1=O	ZINC000017104906	556216997	/nfs/dbraw/zinc/21/69/97/556216997.db2.gz	XRXBEYJDVHOGHO-UBOWRBNHSA-N	0	0	454.523	1.548	40	30		JDEBRN
COc1ccc(/C=N/[C@@H]2[C@@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1	ZINC000018102418	556288175	/nfs/dbraw/zinc/28/81/75/556288175.db2.gz	BPVDJXUNJWJXMH-ODZDXEDHSA-N	0	0	465.455	1.197	40	30		JDEBRN
CN(C)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032502811	556437358	/nfs/dbraw/zinc/43/73/58/556437358.db2.gz	KPUGPCMXWKDMGK-PKNAGCDMSA-N	0	0	468.601	1.879	40	30		JDEBRN
COc1ccccc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000032634468	556455619	/nfs/dbraw/zinc/45/56/19/556455619.db2.gz	GISIKHAXFNYUDL-TYHXDMBQSA-N	0	0	455.558	1.821	40	30		JDEBRN
COc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000032635289	556456775	/nfs/dbraw/zinc/45/67/75/556456775.db2.gz	OMTYPPLUMGBTFG-SHAAHDTPSA-N	0	0	455.558	1.821	40	30		JDEBRN
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	ZINC000032639600	556458905	/nfs/dbraw/zinc/45/89/05/556458905.db2.gz	QWMVWXBXUYLNMU-AZNAFKMUSA-N	0	0	466.322	1.539	40	30		JDEBRN
COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(C(N)=O)CC2)cc1	ZINC000059488654	569605646	/nfs/dbraw/zinc/60/56/46/569605646.db2.gz	MBWHYPVCOLVHJG-LPYMAVHISA-N	0	0	461.500	1.935	40	30		JDEBRN
COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(C(N)=O)CC2)cc1OC	ZINC000059488653	569605647	/nfs/dbraw/zinc/60/56/47/569605647.db2.gz	OFOQEGXGEORZGS-YDZHTSKRSA-N	0	0	491.526	1.944	40	30		JDEBRN
O=[N+]([O-])c1ccc(N=NCc2ccc3c(c2)OCO3)c(S(=O)(=O)N2CCN(CCO)CC2)c1	ZINC000059523025	569606444	/nfs/dbraw/zinc/60/64/44/569606444.db2.gz	JCWOJCJHFHZXRR-FYJGNVAPSA-N	0	0	477.499	1.068	40	30		JDEBRN
COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(CCO)CC2)cc1	ZINC000059523019	569606458	/nfs/dbraw/zinc/60/64/58/569606458.db2.gz	ZEAYQHSQXSFBOP-RCCKNPSSSA-N	0	0	463.516	1.348	40	30		JDEBRN
O=[N+]([O-])c1ccc(-n2cccc2CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	ZINC000033396230	569625703	/nfs/dbraw/zinc/62/57/03/569625703.db2.gz	FCZKORPDDILNHB-KQWNVCNZSA-N	0	0	479.501	1.690	40	30		JDEBRN
CC(=O)OC[C@]12C[C@@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@@H](O)[C@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000071789741	569698551	/nfs/dbraw/zinc/69/85/51/569698551.db2.gz	BXFOFFBJRFZBQZ-AYWXOVAQSA-N	0	0	466.527	1.693	40	30	in-vitro	JDEBRN
Cc1ccc(S(=O)(=O)O[C@H]2CO[C@H]3[C@H]2OC[C@@H]3OS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000085951302	569716705	/nfs/dbraw/zinc/71/67/05/569716705.db2.gz	LFXDGKWHPSDRCT-LWYYNNOASA-N	0	0	454.522	1.949	40	30		JDEBRN
COc1ccc(/C=N/[C@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)O[C@H]2OC(C)=O)cc1	ZINC000100186492	569754990	/nfs/dbraw/zinc/75/49/90/569754990.db2.gz	BPVDJXUNJWJXMH-YNWSMNTLSA-N	0	0	465.455	1.197	40	30		JDEBRN
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1	ZINC000037246198	569781876	/nfs/dbraw/zinc/78/18/76/569781876.db2.gz	NOBJEVPZRDRSTC-TVASPAASSA-N	0	0	463.508	1.615	40	30		JDEBRN
CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C\NC(=S)N/N=C1\C(=O)Nc2ccccc21	ZINC000101100338	569782679	/nfs/dbraw/zinc/78/26/79/569782679.db2.gz	QONAGHSVZOGIRP-QINSGFPZSA-N	0	0	462.491	1.657	40	30		JDEBRN
COc1ccccc1OCCN1CNC(=NS(=O)(=O)c2ccc(OC)c(OC)c2)NC1	ZINC000040387063	569824550	/nfs/dbraw/zinc/82/45/50/569824550.db2.gz	WAPYKWSNZRPQTR-UHFFFAOYSA-N	0	0	450.517	1.246	40	30		JDEBRN
CCN1c2ccccc2C(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C1=O	ZINC000102983723	569830501	/nfs/dbraw/zinc/83/05/01/569830501.db2.gz	VWZTUXCSKMFLCV-ZBJSNUHESA-N	0	0	459.484	1.798	40	30		JDEBRN
O[C@H](COC(N(F)F)(N(F)F)N(F)F)[C@H](O)COC(N(F)F)(N(F)F)N(F)F	ZINC000104206857	569843054	/nfs/dbraw/zinc/84/30/54/569843054.db2.gz	TWPFOLGNNIHAKX-QWWZWVQMSA-N	0	0	456.144	1.390	40	30		JDEBRN
O=C1C[C@H]2CC[C@]1(CS(=O)(=O)OCCCCOS(=O)(=O)C[C@]13CC[C@H](CC1=O)C3)C2	ZINC000104274792	569844610	/nfs/dbraw/zinc/84/46/10/569844610.db2.gz	KASFJODQFYHXHD-XNFNUYLZSA-N	0	0	462.586	1.978	40	30		JDEBRN
Cc1cccc(N2C(=O)C(=O)[C@@H](c3nc4ccccc4s3)/C(=N\NC(=S)NN)C2=O)c1C	ZINC000104282878	569844715	/nfs/dbraw/zinc/84/47/15/569844715.db2.gz	NCMFOQQNBUKTNQ-BDKXHVGHSA-N	0	0	466.548	1.833	40	30		JDEBRN
COc1ccc([C@@H](O)C(=NNC(N)=S)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1OC	ZINC000104292499	569844791	/nfs/dbraw/zinc/84/47/91/569844791.db2.gz	VHKDCKMENDWRGL-HAFIMRKLSA-N	0	0	458.456	1.532	40	30		JDEBRN
CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C	ZINC000118922283	569863589	/nfs/dbraw/zinc/86/35/89/569863589.db2.gz	MCXFEPIGNNTCAA-NQNDHORSSA-N	0	0	460.523	1.670	40	30		JDEBRN
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NCCO)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000118936113	569864140	/nfs/dbraw/zinc/86/41/40/569864140.db2.gz	KRTLUNZEHYQHDL-SGQFGAFXSA-N	0	0	462.587	1.267	40	30		JDEBRN
C=CCc1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	ZINC000195528672	569873458	/nfs/dbraw/zinc/87/34/58/569873458.db2.gz	ZSFOYFIEAUHINE-ISBRNDMJSA-N	0	0	463.483	1.450	40	30		JDEBRN
C=CCc1ccccc1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	ZINC000195528673	569873480	/nfs/dbraw/zinc/87/34/80/569873480.db2.gz	ZSFOYFIEAUHINE-LILXYRQWSA-N	0	0	463.483	1.450	40	30		JDEBRN
C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O	ZINC000223254881	569905046	/nfs/dbraw/zinc/90/50/46/569905046.db2.gz	LEDKHXMUVSIVTL-JOCHJYFZSA-N	0	0	473.595	1.829	40	30		JDEBRN
COc1c(C=NNc2nc3nonc3[nH]c2=NNc2ccc(C)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000408721361	570026851	/nfs/dbraw/zinc/02/68/51/570026851.db2.gz	QCXVJHARRNUJPJ-UKWGHVSLSA-N	0	0	480.401	1.875	40	30		JDEBRN
CN1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000226816582	570038568	/nfs/dbraw/zinc/03/85/68/570038568.db2.gz	YXGWHTVFWSGOMH-NRAZYDKOSA-N	0	0	453.586	1.849	40	30		JDEBRN
CC(C)OC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@H](C(N)=O)[C@H]1c1ccccc1C(F)(F)F	ZINC000245226232	570055055	/nfs/dbraw/zinc/05/50/55/570055055.db2.gz	LNQSYYQUSLSJQZ-DLRJPAPCSA-N	0	0	462.428	1.728	40	30		JDEBRN
CCOc1cc(C=NN2C(=S)N=NC2CC)cc(I)c1OCC(N)=O	ZINC000408877846	570061886	/nfs/dbraw/zinc/06/18/86/570061886.db2.gz	XIWMGSJREQIBDN-CNHKJKLMSA-N	0	0	475.312	1.879	40	30		JDEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccccn1	ZINC000408958849	570085278	/nfs/dbraw/zinc/08/52/78/570085278.db2.gz	XAUIRJRGGLPEOI-XZEUNIQLSA-N	0	0	469.498	1.602	40	30		JDEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccccn1	ZINC000408958846	570085295	/nfs/dbraw/zinc/08/52/95/570085295.db2.gz	XAUIRJRGGLPEOI-DERHHAASSA-N	0	0	469.498	1.602	40	30		JDEBRN
O=[N+]([O-])c1cc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)ccc1Br	ZINC000409210739	570169508	/nfs/dbraw/zinc/16/95/08/570169508.db2.gz	GPMBUODHVLUVRH-NDENLUEZSA-N	0	0	493.322	1.662	40	30		JDEBRN
Cn1nnnc1CCN(CCN(CCc1nnnn1C)/N=C\c1ccccc1)/N=C/c1ccccc1	ZINC000005395797	194405276	/nfs/dbraw/zinc/40/52/76/194405276.db2.gz	ZEWXVMPIPRXGQP-GAHATOAQSA-N	0	0	486.588	1.191	40	30		JDEBRN
COCCCNC(=O)/C(C#N)=c1/s/c(=C\c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccc(C)cc1	ZINC000012604651	195049886	/nfs/dbraw/zinc/04/98/86/195049886.db2.gz	YPKDMOLMSBGEPH-MYQHPHAUSA-N	0	0	478.530	1.771	40	30		JDEBRN
Cc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCOCC3)n(-c3ccc(F)cc3)c2=O)s1	ZINC000096400388	130077541	/nfs/dbraw/zinc/07/75/41/130077541.db2.gz	WMSLIPULLJDBIH-NTYCFPRQSA-N	0	0	455.536	1.770	40	30		JDEBRN
COC(=O)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)cc1	ZINC000096400382	130077593	/nfs/dbraw/zinc/07/75/93/130077593.db2.gz	GJFSIRNYTGXCRE-GGQBFWCMSA-N	0	0	459.527	1.811	40	30		JDEBRN
C=C1C[S@](=O)[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1	ZINC000008927227	518666441	/nfs/dbraw/zinc/66/64/41/518666441.db2.gz	HBKWKOGDTHDLLR-KFPWPRCSSA-N	0	0	499.501	1.057	40	30		JDEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	ZINC000032507883	518823881	/nfs/dbraw/zinc/82/38/81/518823881.db2.gz	TWHAGJDXNDYXSR-TYOZFTEKSA-N	0	0	483.568	1.537	40	30		JDEBRN
C=CCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)N3CCC[C@H]3CO)[C@H](O)CC[C@@H]2[C@]1(C)CO	ZINC000004236588	518911819	/nfs/dbraw/zinc/91/18/19/518911819.db2.gz	IZXBXUGCVVZDDQ-FGXQUKBJSA-N	0	0	452.592	1.826	40	30	biogenic,in-vitro	JDEBRN
C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)OCc1ccc([N+](=O)[O-])cc1)C(N)=O	ZINC000006003372	519119614	/nfs/dbraw/zinc/11/96/14/519119614.db2.gz	FJNGTHSYQLUHFA-SJORKVTESA-N	0	0	478.502	1.858	40	30		JDEBRN
CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	ZINC000022060523	519755347	/nfs/dbraw/zinc/75/53/47/519755347.db2.gz	UFQYEKPVHOQAHA-BDRTZENUSA-N	0	0	457.523	1.534	40	30	in-vitro	JDEBRN
CCc1cccc(OC[C@H](O)Cn2c(N=NCc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000012414131	521782557	/nfs/dbraw/zinc/78/25/57/521782557.db2.gz	JVOPHGXSSLOAMQ-YTIGJDNKSA-N	0	0	463.498	1.267	40	30		JDEBRN
CN(C)c1ccc(/C=N\N2C(=O)c3cccc4c(NC(CO)(CO)CO)ccc(c43)C2=O)cc1	ZINC000016186481	522134284	/nfs/dbraw/zinc/13/42/84/522134284.db2.gz	OHXWOKAFPVCXDQ-ZRGSRPPYSA-N	0	0	462.506	1.664	40	30		JDEBRN
COc1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NS(=O)(=O)c3ccccc3C#N)n2)cc1	ZINC000005433758	523139904	/nfs/dbraw/zinc/13/99/04/523139904.db2.gz	LECOWFLDRPIAGI-JFJDKTSWSA-N	0	0	493.545	1.949	40	30	biogenic,in-vitro	JDEBRN
COc1ccc(/C=N/N2C(=O)c3cccc4c(NC(CO)(CO)CO)ccc(c43)C2=O)c(OC)c1	ZINC000016215491	523440249	/nfs/dbraw/zinc/44/02/49/523440249.db2.gz	AKHXRJKUABVCLN-KBKYJPHKSA-N	0	0	479.489	1.615	40	30		JDEBRN
COc1ccc(/C=N/[C@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@H]2OC(C)=O)cc1	ZINC000016040762	523452101	/nfs/dbraw/zinc/45/21/01/523452101.db2.gz	BPVDJXUNJWJXMH-ZSEJUKEDSA-N	0	0	465.455	1.197	40	30		JDEBRN
COC(=O)[C@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000034808332	524007233	/nfs/dbraw/zinc/00/72/33/524007233.db2.gz	LLNUFVTVLZRLCP-RTXPOLOASA-N	0	0	455.467	1.060	40	30		JDEBRN
COc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	ZINC000032507063	524383234	/nfs/dbraw/zinc/38/32/34/524383234.db2.gz	SJGXRQCIEVYYDQ-DRHFFQLASA-N	0	0	485.584	1.830	40	30		JDEBRN
COc1ccccc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000032634469	524534072	/nfs/dbraw/zinc/53/40/72/524534072.db2.gz	GISIKHAXFNYUDL-OZQASGASSA-N	0	0	455.558	1.821	40	30		JDEBRN
Cc1cc(C)nc(N=C(NCCc2c[nH]cn2)NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)n1	ZINC000014729869	524576421	/nfs/dbraw/zinc/57/64/21/524576421.db2.gz	JUNQJEQQZBJFMN-HNNXBMFYSA-N	0	0	460.498	1.628	40	30		JDEBRN
Cc1nn([C@@H](C)OS(=O)(=O)C[C@@H]2C[N+](C)(C)C[C@@H]2CS(=O)(=O)[O-])c2nc3ccccc3nc12	ZINC000016266419	526301329	/nfs/dbraw/zinc/30/13/29/526301329.db2.gz	LJMYDNXQPAJUFD-OAGGEKHMSA-O	0	0	498.607	1.363	40	30		JDEBRN
COC1=C(NCc2ccc3c(c2)OCO3)C(=O)C(OC)=C(NCc2ccc3c(c2)OCO3)C1=O	ZINC000001703246	553983696	/nfs/dbraw/zinc/98/36/96/553983696.db2.gz	PMMVIGGOOCFBTO-UHFFFAOYSA-N	0	0	466.446	1.891	40	30		JDEBRN
N#CCCOC1C(OCCC#N)C(OCCC#N)C(OCCC#N)C(OCCC#N)C1OCCC#N	ZINC000004915603	554483174	/nfs/dbraw/zinc/48/31/74/554483174.db2.gz	LMHMIJYIOJVNMJ-UHFFFAOYSA-N	0	0	498.540	1.793	40	30		JDEBRN
CC(=O)OC[C@H]1O[C@@H](n2cc(C#N)c3c2nc(Cl)nc3Cl)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000005086441	554486614	/nfs/dbraw/zinc/48/66/14/554486614.db2.gz	HRZWUKJKBZSDGA-LRCAOYNASA-N	0	0	471.253	1.934	40	30		JDEBRN
CC(=O)OC[C@@H]1O[C@H](n2c(C)cc(C)c(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005536953	554491983	/nfs/dbraw/zinc/49/19/83/554491983.db2.gz	ZEHHTKORCZQSBE-ZPAWYTMASA-N	0	0	494.522	1.962	40	30		JDEBRN
Cn1nnnc1CCN(CCN(CCc1nnnn1C)/N=C/c1ccccc1)/N=C/c1ccccc1	ZINC000017105059	556216978	/nfs/dbraw/zinc/21/69/78/556216978.db2.gz	ZEWXVMPIPRXGQP-FQHZWJPGSA-N	0	0	486.588	1.191	40	30		JDEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	ZINC000032507892	556442540	/nfs/dbraw/zinc/44/25/40/556442540.db2.gz	FMRMIHGVTUEVHO-FLCIYRHMSA-N	0	0	497.595	1.927	40	30		JDEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	ZINC000032508238	556443108	/nfs/dbraw/zinc/44/31/08/556443108.db2.gz	TWBOXQPGBCZDTO-SVYHPHICSA-N	0	0	469.541	1.541	40	30		JDEBRN
COc1ccc(CN2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032508385	556443194	/nfs/dbraw/zinc/44/31/94/556443194.db2.gz	ABLPKJSQBWHWBU-PKNAGCDMSA-N	0	0	469.585	1.817	40	30		JDEBRN
COc1ccc(OC)c(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000032634381	556455259	/nfs/dbraw/zinc/45/52/59/556455259.db2.gz	KSXKJMJRDZAURO-YIAMGWMBSA-N	0	0	485.584	1.830	40	30		JDEBRN
C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12	ZINC000071404301	560078264	/nfs/dbraw/zinc/07/82/64/560078264.db2.gz	VCBNPTWPJQLHQN-PIWCJLALSA-N	0	0	464.467	1.156	40	30	biogenic,in-vitro	JDEBRN
COc1cc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc(OC)c1OC(C)=O	ZINC000059418326	569603157	/nfs/dbraw/zinc/60/31/57/569603157.db2.gz	JAVZCMJNPJMPQT-OEAKJJBVSA-N	0	0	471.518	1.697	40	30		JDEBRN
NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000094568741	569721454	/nfs/dbraw/zinc/72/14/54/569721454.db2.gz	YXSUFMQQJVVWRC-KRWDZBQOSA-N	0	0	473.446	1.705	40	30		JDEBRN
COCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)c1ccccc1	ZINC000096307091	569740161	/nfs/dbraw/zinc/74/01/61/569740161.db2.gz	OWDLLXMYWGUVIS-UHFFFAOYSA-N	0	0	480.576	1.138	40	30		JDEBRN
COc1ccc(S(=O)(=O)NC(=[NH2+])NCCC[C@@H](NC(=O)OCc2ccccc2)C(=O)[O-])cc1	ZINC000098044067	569749802	/nfs/dbraw/zinc/74/98/02/569749802.db2.gz	CWDYHQWQSRMGDY-GOSISDBHSA-N	0	0	478.527	1.448	40	30		JDEBRN
CCCCCCCC(=O)N[C@@H]1[C@@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000100499001	569762559	/nfs/dbraw/zinc/76/25/59/569762559.db2.gz	SOBYJNVPAZDYKQ-RXZUFOQRSA-N	0	0	473.519	1.546	40	30		JDEBRN
COC(=O)[C@H]1C(=O)C(=CNC[C@H](C)[NH+]=CC2=C([O-])[C@@H](C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C	ZINC000100745689	569768692	/nfs/dbraw/zinc/76/86/92/569768692.db2.gz	ALRYJPRJFPKDTE-KRBFVTFKSA-N	0	0	490.553	1.037	40	30		JDEBRN
CCc1cccc(OC[C@@H](O)Cn2c(N=NCc3ccncc3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000036370517	569773490	/nfs/dbraw/zinc/77/34/90/569773490.db2.gz	GDXALNBSKWHAAB-MHBHXDGASA-N	0	0	463.498	1.267	40	30		JDEBRN
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1OS(C)(=O)=O	ZINC000037246201	569781864	/nfs/dbraw/zinc/78/18/64/569781864.db2.gz	LPVHBCBYCLTQLX-ZKPZVSKHSA-N	0	0	477.535	1.892	40	30		JDEBRN
Cc1cccc(N2C(=O)C(=O)[C@H](c3nc4ccccc4s3)/C(=N/NC(=S)NN)C2=O)c1C	ZINC000102933280	569828987	/nfs/dbraw/zinc/82/89/87/569828987.db2.gz	NCMFOQQNBUKTNQ-QUULWSKJSA-N	0	0	466.548	1.833	40	30		JDEBRN
C=CCc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc(OC)c1O	ZINC000103220967	569833864	/nfs/dbraw/zinc/83/38/64/569833864.db2.gz	HTBORDKFRLPJDH-VKMKFJCDSA-N	0	0	469.523	1.997	40	30		JDEBRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C\C)COC(C)=O)C[C@]1(C)CC[C@H](O)[C@H](COC(C)=O)[C@H]2O1	ZINC000104187271	569842645	/nfs/dbraw/zinc/84/26/45/569842645.db2.gz	XYDKBCJHVLMYMJ-WJVPLUTHSA-N	0	0	480.510	1.387	40	30		JDEBRN
O=C(N1CCOCC1)C1(F)C(F)(F)C(F)(F)C(F)(C(=O)N2CCOCC2)C(F)(F)C1(F)F	ZINC000104803625	569846377	/nfs/dbraw/zinc/84/63/77/569846377.db2.gz	MRHANKGYZKOOLT-UHFFFAOYSA-N	0	0	490.294	1.675	40	30		JDEBRN
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCC(N)=O	ZINC000108063772	569858440	/nfs/dbraw/zinc/85/84/40/569858440.db2.gz	FUZMRAYVZFGIJY-SXGWCWSVSA-N	0	0	469.450	1.760	40	30		JDEBRN
CC(C)(C)OC(=O)N[C@H](Cc1cn(C(=O)OC(C)(C)C)cn1)C(=O)ON1C(=O)CCC1=O	ZINC000141242854	569867499	/nfs/dbraw/zinc/86/74/99/569867499.db2.gz	LHFSCSBQQOTTRW-CYBMUJFWSA-N	0	0	452.464	1.709	40	30		JDEBRN
C=CCN1C(=O)NC(=O)[C@](Cc2ccc(OC)cc2)(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O	ZINC000217376353	569879949	/nfs/dbraw/zinc/87/99/49/569879949.db2.gz	YQJUXTGBQNAGHT-VKIDHGPPSA-N	0	0	490.560	1.770	40	30		JDEBRN
C=CCOc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OC	ZINC000408727772	570028422	/nfs/dbraw/zinc/02/84/22/570028422.db2.gz	RYEYGHNZVAPGQK-XQNSMLJCSA-N	0	0	455.519	1.564	40	30		JDEBRN
O=C1NC(=O)c2cc(S(=O)(=O)OCCN3C(=O)c4cccc5cc([N+](=O)[O-])cc(c54)C3=O)ccc21	ZINC000226860166	570039101	/nfs/dbraw/zinc/03/91/01/570039101.db2.gz	CTXXETZLCVHCAA-UHFFFAOYSA-N	0	0	495.425	1.633	40	30		JDEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cccc(O)c1	ZINC000408940376	570082450	/nfs/dbraw/zinc/08/24/50/570082450.db2.gz	BYSZKZXOILSMSY-GZNYDSFXSA-N	0	0	484.509	1.913	40	30		JDEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccncc1	ZINC000408957911	570085088	/nfs/dbraw/zinc/08/50/88/570085088.db2.gz	UNCZYEXYUDMNSN-XZEUNIQLSA-N	0	0	469.498	1.602	40	30		JDEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccncc1	ZINC000408957909	570085159	/nfs/dbraw/zinc/08/51/59/570085159.db2.gz	UNCZYEXYUDMNSN-NXRYREPKSA-N	0	0	469.498	1.602	40	30		JDEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(O)cc1	ZINC000408959080	570085241	/nfs/dbraw/zinc/08/52/41/570085241.db2.gz	YGDSMDFHMSWDLY-DEHLXGDFSA-N	0	0	484.509	1.913	40	30		JDEBRN
O=C1c2cccc3c(NC(CO)(CO)CO)ccc(c23)C(=O)N1N=Cc1ccc(O)cc1O	ZINC000254381216	570105653	/nfs/dbraw/zinc/10/56/53/570105653.db2.gz	HHJLNKWWBAOLAS-UHFFFAOYSA-N	0	0	451.435	1.009	40	30		JDEBRN
Cc1nn([C@H](C)OS(=O)(=O)C[C@H]2C[N+](C)(C)C[C@H]2CS(=O)(=O)[O-])c2nc3ccccc3nc12	ZINC000254479165	570105747	/nfs/dbraw/zinc/10/57/47/570105747.db2.gz	LJMYDNXQPAJUFD-HRCADAONSA-O	0	0	498.607	1.363	40	30		JDEBRN
C=CCn1c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2c2ccccc2c1=O	ZINC000003245507	194250063	/nfs/dbraw/zinc/25/00/63/194250063.db2.gz	LGKBUXBFKSQJPF-UHFFFAOYSA-N	0	0	470.536	1.608	40	30		JDEBRN
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)C(N)=O	ZINC000003786507	194361680	/nfs/dbraw/zinc/36/16/80/194361680.db2.gz	CRCPLBFLOSEABN-BEVDRBHNSA-N	0	0	456.543	1.415	40	30	in-vitro	JDEBRN
N#Cc1cccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc3c(c2)OCO3)c1	ZINC000004259780	194386430	/nfs/dbraw/zinc/38/64/30/194386430.db2.gz	WXPZDICQUGNOPY-XAMWDVODSA-N	0	0	477.437	1.595	40	30	biogenic,in-vitro	JDEBRN
N#Cc1ccc(C(=O)N2CCN(C(=O)NC3CCCCC3)[C@@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1	ZINC000005414757	194405929	/nfs/dbraw/zinc/40/59/29/194405929.db2.gz	MQSZFEVBBBYXEN-LEWJYISDSA-N	0	0	480.569	1.122	40	30	biogenic,in-vitro	JDEBRN
CC(=O)OC[C@@H]1O[C@H](n2c(C)c(C)cc(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005540374	194406758	/nfs/dbraw/zinc/40/67/58/194406758.db2.gz	XIHHPZAYTJWNPJ-QSUVIHHLSA-N	0	0	494.522	1.962	40	30		JDEBRN
COC(=O)C(NNC(C)(C)C)=C(C(=O)OC)C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1	ZINC000005809625	194407438	/nfs/dbraw/zinc/40/74/38/194407438.db2.gz	YTDYLNMYZQNHQM-GLXUHCQUSA-N	0	0	479.471	1.418	40	30		JDEBRN
NNC(=S)NNC(C(=O)Nc1cc(Cl)ccc1Cl)=C1C(=O)Nc2ccccc2[S@]1=O	ZINC000008659616	194473288	/nfs/dbraw/zinc/47/32/88/194473288.db2.gz	UMJMVZCEQUOLQV-WUSBJLQDSA-N	0	0	485.378	1.754	40	30		JDEBRN
C=CCN(CC=C)C(=O)Cn1c(=O)/c(=C/c2cc(OC)cc(OC)c2)s/c1=C\C(=O)OCC	ZINC000021548590	518764731	/nfs/dbraw/zinc/76/47/31/518764731.db2.gz	ONUIDBFWTPJXGY-MABATKNDSA-N	0	0	472.563	1.300	40	30		JDEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	ZINC000032507880	518823398	/nfs/dbraw/zinc/82/33/98/518823398.db2.gz	TWHAGJDXNDYXSR-FZOKDIGMSA-N	0	0	483.568	1.537	40	30		JDEBRN
C=CCN1c2ccccc2[C@]2(C1=O)c1c(cc(C)n(C[C@H]3CCCO3)c1=O)OC(N)=C2C(=O)OC	ZINC000016779508	518879617	/nfs/dbraw/zinc/87/96/17/518879617.db2.gz	HXYNBUCABIFYIB-DXPJPUQTSA-N	0	0	477.517	1.890	40	30		JDEBRN
C=CCNC(=O)N[C@H]1CCN(C(=O)CC(C)(C)C)[C@@H]1C(=O)N[C@@H](Cc1cccs1)C(N)=O	ZINC000003839139	518910900	/nfs/dbraw/zinc/91/09/00/518910900.db2.gz	POPVSLSPIGSDNG-BQFCYCMXSA-N	0	0	463.604	1.152	40	30	biogenic,in-vitro	JDEBRN
C=CCn1c(SCc2nnc3n2c2ccccc2c(=O)n3C)nnc1[C@@H]1CCS(=O)(=O)C1	ZINC000021999643	519248026	/nfs/dbraw/zinc/24/80/26/519248026.db2.gz	KCTLEICUKXZNEH-CYBMUJFWSA-N	0	0	471.568	1.553	40	30		JDEBRN
CCc1cccc(OC[C@@H](O)Cn2c(N=NCc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000012414130	521777904	/nfs/dbraw/zinc/77/79/04/521777904.db2.gz	JVOPHGXSSLOAMQ-BIXBROTJSA-N	0	0	463.498	1.267	40	30		JDEBRN
CCc1cccc(OC[C@H](O)Cn2c(N=NCc3ccncc3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000012414133	521781744	/nfs/dbraw/zinc/78/17/44/521781744.db2.gz	GDXALNBSKWHAAB-YTIGJDNKSA-N	0	0	463.498	1.267	40	30		JDEBRN
COc1cc(CN=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc(OC)c1O	ZINC000009138549	521992931	/nfs/dbraw/zinc/99/29/31/521992931.db2.gz	WNMTVBAGGVFIOX-UDWIEESQSA-N	0	0	466.472	1.785	40	30		JDEBRN
CN(C)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032502817	522217623	/nfs/dbraw/zinc/21/76/23/522217623.db2.gz	KPUGPCMXWKDMGK-BEDPTPRDSA-N	0	0	468.601	1.879	40	30		JDEBRN
CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)Nc2cccc(C#N)c2)c1	ZINC000004147682	522284568	/nfs/dbraw/zinc/28/45/68/522284568.db2.gz	DQJGFWALIAGFGP-UWHLTILDSA-N	0	0	476.497	1.932	40	30	biogenic,in-vitro	JDEBRN
COC(=O)c1ccn(CSc2nncn2/N=C/c2ccc(OC)c(CN3CCOCC3)c2)n1	ZINC000022707648	522297222	/nfs/dbraw/zinc/29/72/22/522297222.db2.gz	VSCNVCKVBNESOK-FSJBWODESA-N	0	0	471.543	1.734	40	30		JDEBRN
CO[C@@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	ZINC000004921667	523778579	/nfs/dbraw/zinc/77/85/79/523778579.db2.gz	JIEJIXLALRVVJF-NEYJZJCJSA-N	0	0	450.465	1.785	40	30		JDEBRN
COc1ccccc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000032634466	524534291	/nfs/dbraw/zinc/53/42/91/524534291.db2.gz	GISIKHAXFNYUDL-VABVJXKHSA-N	0	0	455.558	1.821	40	30		JDEBRN
COc1ccccc1N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NC(=O)Nc3cccc(C#N)c3)[C@@H]2O)CC1	ZINC000012483956	524561376	/nfs/dbraw/zinc/56/13/76/524561376.db2.gz	KONIYMJNZOQGRF-ZSXJVMONSA-N	0	0	479.537	1.364	40	30	biogenic,in-vitro	JDEBRN
COc1ccccc1NC(=O)/C=N/OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	ZINC000009403208	524581332	/nfs/dbraw/zinc/58/13/32/524581332.db2.gz	IWJAVWTWAZBPFG-HYARGMPZSA-N	0	0	476.511	1.296	40	30		JDEBRN
COc1ccc(OC)c(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000032634382	524843947	/nfs/dbraw/zinc/84/39/47/524843947.db2.gz	KSXKJMJRDZAURO-UABOMPJPSA-N	0	0	485.584	1.830	40	30		JDEBRN
COc1ccc([C@@H](O)C(=NNC(N)=S)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1OC	ZINC000018038375	525203945	/nfs/dbraw/zinc/20/39/45/525203945.db2.gz	VHKDCKMENDWRGL-XMSCMFJESA-N	0	0	458.456	1.532	40	30		JDEBRN
Fc1ccc(/C=N/NC(=S)NN2CCN(NC(=S)N/N=C\c3ccc(F)cc3)CC2)cc1	ZINC000033609480	526322125	/nfs/dbraw/zinc/32/21/25/526322125.db2.gz	DZWJBBDABRAEDR-NQGGHMMCSA-N	0	0	476.582	1.709	40	30		JDEBRN
Fc1ccc(/C=N/NC(=S)NN2CCN(NC(=S)N/N=C/c3ccc(F)cc3)CC2)cc1	ZINC000008618716	526323433	/nfs/dbraw/zinc/32/34/33/526323433.db2.gz	DZWJBBDABRAEDR-RNIAWFEPSA-N	0	0	476.582	1.709	40	30		JDEBRN
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N=NCc1ccc(N2CCOCC2)cc1	ZINC000009139129	527340027	/nfs/dbraw/zinc/34/00/27/527340027.db2.gz	DKTUDXDJCSXSRE-CJLVFECKSA-N	0	0	475.527	1.898	40	30		JDEBRN
O=c1[nH]cnc2c1nc(N=NCc1c3ccccc3cc3ccccc31)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000016525769	527445973	/nfs/dbraw/zinc/44/59/73/527445973.db2.gz	XRJOUEJMOCCOMC-JASSPIKSSA-N	0	0	486.488	1.484	40	30		JDEBRN
O=[N+]([O-])c1ccc(S(=O)(=O)OCC#CCOS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000001724146	553984608	/nfs/dbraw/zinc/98/46/08/553984608.db2.gz	BTLIPMLYTAHJPF-UHFFFAOYSA-N	0	0	456.410	1.617	40	30		JDEBRN
Cc1cc(OCCS(=O)(=O)[C@H](CCOS(C)(=O)=O)COS(C)(=O)=O)cc(C)c1Cl	ZINC000002030858	554009859	/nfs/dbraw/zinc/00/98/59/554009859.db2.gz	GHGZJBDWJFWUOJ-OAHLLOKOSA-N	0	0	493.021	1.462	40	30		JDEBRN
C=CCc1ccccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	ZINC000014158862	555715872	/nfs/dbraw/zinc/71/58/72/555715872.db2.gz	ZSFOYFIEAUHINE-BUPNWXMQSA-N	0	0	463.483	1.450	40	30		JDEBRN
CCOCCn1c(N=NCc2cc(Br)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C	ZINC000012559270	556049736	/nfs/dbraw/zinc/04/97/36/556049736.db2.gz	JFKQXBNDGNHSQZ-SRZZPIQSSA-N	0	0	479.335	1.687	40	30		JDEBRN
C/C(=N\OCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccc2c(c1)OCO2	ZINC000012880223	556123299	/nfs/dbraw/zinc/12/32/99/556123299.db2.gz	KGGZCGQZMNSWDQ-OEAKJJBVSA-N	0	0	477.495	1.588	40	30		JDEBRN
CCOc1ccccc1NC(=O)C(=O)C(=C(NN)C(=O)OC)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000016958170	556189227	/nfs/dbraw/zinc/18/92/27/556189227.db2.gz	ZNRYJDLKGZESAJ-KDDXFAOSSA-N	0	0	496.436	1.421	40	30		JDEBRN
C=C1[C@@]23O[C@]45C(=O)O[C@@](C)(C(=C)[C@]4(C(=O)O[C@@H]5C)[C@@]2(C)CC[C@@]12C=CC(=O)OC2(C)C)[C@H]3O	ZINC000031156545	556392725	/nfs/dbraw/zinc/39/27/25/556392725.db2.gz	IQBUQLYYAHHCGX-VRTAWDDNSA-N	0	0	456.491	1.906	40	30	biogenic,in-vitro	JDEBRN
CN(C)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032502813	556437349	/nfs/dbraw/zinc/43/73/49/556437349.db2.gz	KPUGPCMXWKDMGK-MYSGOMSKSA-N	0	0	468.601	1.879	40	30		JDEBRN
COc1ccccc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000032634467	556455595	/nfs/dbraw/zinc/45/55/95/556455595.db2.gz	GISIKHAXFNYUDL-DVHWGFDPSA-N	0	0	455.558	1.821	40	30		JDEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	ZINC000032639628	556458877	/nfs/dbraw/zinc/45/88/77/556458877.db2.gz	PJKHFUYBQAPLGK-QPUKBWEESA-N	0	0	483.568	1.932	40	30		JDEBRN
CN(C)c1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Br	ZINC000059418299	569603180	/nfs/dbraw/zinc/60/31/80/569603180.db2.gz	KKWMQAAODQZSSI-HYARGMPZSA-N	0	0	491.394	1.819	40	30		JDEBRN
CC(C)OC(=O)[C@@]1(C#N)[C@@H](c2ccccc2C(F)(F)F)[C@@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21	ZINC000033657669	569629899	/nfs/dbraw/zinc/62/98/99/569629899.db2.gz	LNQSYYQUSLSJQZ-NWZZKEMCSA-N	0	0	462.428	1.728	40	30		JDEBRN
CCc1cccc(OC[C@@H](O)Cn2c(N=NCc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000036370515	569773487	/nfs/dbraw/zinc/77/34/87/569773487.db2.gz	JVOPHGXSSLOAMQ-MHBHXDGASA-N	0	0	463.498	1.267	40	30		JDEBRN
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1	ZINC000037246197	569781852	/nfs/dbraw/zinc/78/18/52/569781852.db2.gz	NOBJEVPZRDRSTC-YBHNGBFFSA-N	0	0	463.508	1.615	40	30		JDEBRN
Cc1cccc(N2C(=O)C(=O)[C@H](c3nc4ccccc4s3)/C(=N\NC(=S)NN)C2=O)c1C	ZINC000104282886	569844703	/nfs/dbraw/zinc/84/47/03/569844703.db2.gz	NCMFOQQNBUKTNQ-DAWOQIAZSA-N	0	0	466.548	1.833	40	30		JDEBRN
COc1ccc([C@H](O)C(=NNC(N)=S)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1OC	ZINC000104292488	569844777	/nfs/dbraw/zinc/84/47/77/569844777.db2.gz	VHKDCKMENDWRGL-BDFKGGEMSA-N	0	0	458.456	1.532	40	30		JDEBRN
Cn1c2ccc(CN=Nc3nc4nonc4nc3Nc3ccc(Br)cc3)cc2n(C)c1=O	ZINC000408720938	570026696	/nfs/dbraw/zinc/02/66/96/570026696.db2.gz	HFPOZJLSGWKBNM-YVNNLAQVSA-N	0	0	494.313	1.999	40	30		JDEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cccc(O)c1	ZINC000408940380	570082459	/nfs/dbraw/zinc/08/24/59/570082459.db2.gz	BYSZKZXOILSMSY-NBBJKDIKSA-N	0	0	484.509	1.913	40	30		JDEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccccc1O	ZINC000408957443	570085106	/nfs/dbraw/zinc/08/51/06/570085106.db2.gz	SZHZSYMBUKCQCK-DEHLXGDFSA-N	0	0	484.509	1.913	40	30		JDEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccncc1	ZINC000408957910	570085188	/nfs/dbraw/zinc/08/51/88/570085188.db2.gz	UNCZYEXYUDMNSN-VCWDSGFXSA-N	0	0	469.498	1.602	40	30		JDEBRN
COc1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCC(=O)N1CCOCC1	ZINC000409018150	570101906	/nfs/dbraw/zinc/10/19/06/570101906.db2.gz	XUCRQLOORUQDMM-DHRITJCHSA-N	0	0	474.493	1.145	40	30		JDEBRN
COc1ccc(C=NN2C(=O)c3cccc4c(NC(CO)(CO)CO)ccc(c43)C2=O)c(OC)c1	ZINC000254306030	570105577	/nfs/dbraw/zinc/10/55/77/570105577.db2.gz	AKHXRJKUABVCLN-UHFFFAOYSA-N	0	0	479.489	1.615	40	30		JDEBRN
O=C1c2cccc3c(NC(CO)(CO)CO)ccc(c23)C(=O)N1N=Cc1ccc(O)c(O)c1	ZINC000254380706	570105668	/nfs/dbraw/zinc/10/56/68/570105668.db2.gz	JWSGFFIPUVOZNN-UHFFFAOYSA-N	0	0	451.435	1.009	40	30		JDEBRN
N#Cc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](n4nnnc4-c4ccc5c(c4)OCCO5)CO[C@H]23)c1	ZINC000004259452	194386541	/nfs/dbraw/zinc/38/65/41/194386541.db2.gz	PFIDXAQZQKHDTB-LLUDDFSJSA-N	0	0	476.449	1.939	40	30	biogenic,in-vitro	JDEBRN
CC(=O)OC[C@@H]1O[C@@H](n2c(C)cc(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005536947	194406524	/nfs/dbraw/zinc/40/65/24/194406524.db2.gz	ZEHHTKORCZQSBE-SRHPJPHMSA-N	0	0	494.522	1.962	40	30		JDEBRN
C#C[C@@H](OC(C)=O)[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3Cl)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000005665584	518351756	/nfs/dbraw/zinc/35/17/56/518351756.db2.gz	ZWARDOZVLUWMRZ-FOEYPUJISA-N	0	0	471.253	1.459	40	30		JDEBRN
C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)cc1	ZINC000022610396	518647646	/nfs/dbraw/zinc/64/76/46/518647646.db2.gz	WNXNTIZSQQFKGZ-MRXNPFEDSA-N	0	0	450.499	1.569	40	30		JDEBRN
C=CCn1c(=O)c2cc3c(cc2nc1N1CCN(S(=O)(=O)c2ccccc2)CC1)OCCO3	ZINC000028556134	519159606	/nfs/dbraw/zinc/15/96/06/519159606.db2.gz	TWTHDSGHTSJNHN-UHFFFAOYSA-N	0	0	468.535	1.865	40	30		JDEBRN
C=CCn1c2nn(CC(=O)NCCc3ccccc3)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O	ZINC000038486840	519272657	/nfs/dbraw/zinc/27/26/57/519272657.db2.gz	DZKSGZMQMIKBOW-UHFFFAOYSA-N	0	0	488.548	1.494	40	30		JDEBRN
CCOc1ccc(NC(=O)C(=O)C(=C(NN)C(=O)OC)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1	ZINC000016958144	521049142	/nfs/dbraw/zinc/04/91/42/521049142.db2.gz	UOHPOMHZHPCOMQ-LBBJGNCOSA-N	0	0	496.436	1.421	40	30		JDEBRN
CCCCn1c(NN=C2C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)[nH]c(=O)n2C	ZINC000008935105	521370155	/nfs/dbraw/zinc/37/01/55/521370155.db2.gz	CGNVRLOUJOQVQE-UHFFFAOYSA-N	0	0	460.292	1.754	40	30		JDEBRN
COc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032508431	524383787	/nfs/dbraw/zinc/38/37/87/524383787.db2.gz	GQCHTDUVKXVXCP-MVPMXXAQSA-N	0	0	455.558	1.821	40	30		JDEBRN
Cc1cc(C=NNC(=N)N)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	ZINC000003232399	526094282	/nfs/dbraw/zinc/09/42/82/526094282.db2.gz	HQPZYVLHQACOBB-MFKUBSTISA-N	0	0	473.603	1.532	40	30		JDEBRN
Ic1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	ZINC000033395610	526426373	/nfs/dbraw/zinc/42/63/73/526426373.db2.gz	KZIRCXIXPIVLCB-MOSHPQCFSA-N	0	0	495.325	1.595	40	30		JDEBRN
N#Cc1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2-c2ccc3c(c2)OCO3)c1	ZINC000004147938	526721739	/nfs/dbraw/zinc/72/17/39/526721739.db2.gz	BCAFQHNTQHDGRV-XAMWDVODSA-N	0	0	477.506	1.634	40	30	biogenic,in-vitro	JDEBRN
Cn1c2nc(N=NCc3ccc(O)cc3O)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O	ZINC000009278476	527120652	/nfs/dbraw/zinc/12/06/52/527120652.db2.gz	GAHUKWIREKSEIG-AUEPDCJTSA-N	0	0	454.874	1.993	40	30		JDEBRN
O=C1c2cccc3c(NC(CO)(CO)CO)ccc(c23)C(=O)N1/N=C/c1ccc(O)cc1O	ZINC000016431508	527125978	/nfs/dbraw/zinc/12/59/78/527125978.db2.gz	HHJLNKWWBAOLAS-PGGKNCGUSA-N	0	0	451.435	1.009	40	30		JDEBRN
CCc1cccc(C)c1N1C(=O)C(=O)[C@H](c2nc3ccccc3o2)/C(=N/NC(=S)NN)C1=O	ZINC000102957828	535856634	/nfs/dbraw/zinc/85/66/34/535856634.db2.gz	LABLVXYDAPCUIC-UYLNCSMPSA-N	0	0	464.507	1.619	40	30		JDEBRN
O=[N+]([O-])c1cccc(S(=O)(=O)OCC#CCOS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1	ZINC000001736617	553984952	/nfs/dbraw/zinc/98/49/52/553984952.db2.gz	BRHVMEXNDQMVGO-UHFFFAOYSA-N	0	0	456.410	1.617	40	30		JDEBRN
O=C(Oc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)c1ccco1	ZINC000008399024	554574069	/nfs/dbraw/zinc/57/40/69/554574069.db2.gz	JDCKZKDMTLBHTJ-LFVJCYFKSA-N	0	0	479.497	1.803	40	30		JDEBRN
C=C1C[S@](=O)[C@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1	ZINC000008927231	554824768	/nfs/dbraw/zinc/82/47/68/554824768.db2.gz	HBKWKOGDTHDLLR-DYWOSOEOSA-N	0	0	499.501	1.057	40	30		JDEBRN
COc1ccc(OC)c(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)c1	ZINC000013138309	555335356	/nfs/dbraw/zinc/33/53/56/555335356.db2.gz	GLVUITVUSCCTTC-WBVCGYLZSA-N	0	0	460.508	1.249	40	30		JDEBRN
C=C1C(=O)[C@]23[C@@H](O)[C@@]1(O)C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3O	ZINC000013407153	555396671	/nfs/dbraw/zinc/39/66/71/555396671.db2.gz	OGCASFWCVLELAH-UDNAOSIJSA-N	0	0	450.528	1.294	40	30		JDEBRN
C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12	ZINC000013585370	555523717	/nfs/dbraw/zinc/52/37/17/555523717.db2.gz	VCBNPTWPJQLHQN-NYAJDEOCSA-N	0	0	464.467	1.156	40	30	biogenic,in-vitro	JDEBRN
COc1ccc(OC)c(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@]3(O)c3ccccc32)c1	ZINC000012293554	555949661	/nfs/dbraw/zinc/94/96/61/555949661.db2.gz	GLVUITVUSCCTTC-HBBKMXGMSA-N	0	0	460.508	1.249	40	30		JDEBRN
CCc1cccc(C)c1N1C(=O)C(=O)[C@@H](c2nc3ccccc3o2)/C(=N/NC(=S)NN)C1=O	ZINC000017189797	556235842	/nfs/dbraw/zinc/23/58/42/556235842.db2.gz	LABLVXYDAPCUIC-QEYIUPDISA-N	0	0	464.507	1.619	40	30		JDEBRN
CCOc1ccccc1NC(=O)C(=O)C(=C(NN)C(=O)OC)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000017216166	556242447	/nfs/dbraw/zinc/24/24/47/556242447.db2.gz	ZNRYJDLKGZESAJ-LBBJGNCOSA-N	0	0	496.436	1.421	40	30		JDEBRN
CC(=O)Nc1ccc(S(=O)(=O)NC(=NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)cc1	ZINC000018124927	556291546	/nfs/dbraw/zinc/29/15/46/556291546.db2.gz	UOOMMDPCGRNIKA-UHFFFAOYSA-N	0	0	456.532	1.764	40	30		JDEBRN
CN(C)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032502815	556437447	/nfs/dbraw/zinc/43/74/47/556437447.db2.gz	KPUGPCMXWKDMGK-XNONZUHUSA-N	0	0	468.601	1.879	40	30		JDEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	ZINC000032507345	556440916	/nfs/dbraw/zinc/44/09/16/556440916.db2.gz	JSEZGYVAIWHBKM-NUQINZOXSA-N	0	0	457.549	1.947	40	30		JDEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	ZINC000032507347	556440940	/nfs/dbraw/zinc/44/09/40/556440940.db2.gz	JSEZGYVAIWHBKM-MYKXQOSBSA-N	0	0	457.549	1.947	40	30		JDEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	ZINC000032507891	556442454	/nfs/dbraw/zinc/44/24/54/556442454.db2.gz	FMRMIHGVTUEVHO-UCLOQNFASA-N	0	0	497.595	1.927	40	30		JDEBRN
COc1ccc(CN2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032508388	556443099	/nfs/dbraw/zinc/44/30/99/556443099.db2.gz	ABLPKJSQBWHWBU-BEDPTPRDSA-N	0	0	469.585	1.817	40	30		JDEBRN
CN1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000032508453	556443124	/nfs/dbraw/zinc/44/31/24/556443124.db2.gz	YXGWHTVFWSGOMH-KVJSUASHSA-N	0	0	453.586	1.849	40	30		JDEBRN
COc1ccc(CN2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032508387	556443145	/nfs/dbraw/zinc/44/31/45/556443145.db2.gz	ABLPKJSQBWHWBU-XNONZUHUSA-N	0	0	469.585	1.817	40	30		JDEBRN
COc1ccc(CN2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032508386	556443168	/nfs/dbraw/zinc/44/31/68/556443168.db2.gz	ABLPKJSQBWHWBU-MYSGOMSKSA-N	0	0	469.585	1.817	40	30		JDEBRN
COc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000032635287	556456769	/nfs/dbraw/zinc/45/67/69/556456769.db2.gz	OMTYPPLUMGBTFG-RYQOADHGSA-N	0	0	455.558	1.821	40	30		JDEBRN
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	ZINC000032639601	556458902	/nfs/dbraw/zinc/45/89/02/556458902.db2.gz	QWMVWXBXUYLNMU-UWLOGMJLSA-N	0	0	466.322	1.539	40	30		JDEBRN
O=[N+]([O-])c1ccc(N=NCc2ccccc2F)c(S(=O)(=O)N2CCN(CCO)CC2)c1	ZINC000059523037	569606596	/nfs/dbraw/zinc/60/65/96/569606596.db2.gz	LXVZQLRCKYTGJY-KGENOOAVSA-N	0	0	451.480	1.479	40	30		JDEBRN
Cc1ccc(S(=O)(=O)O[C@@H]2CO[C@H]3[C@@H](OS(=O)(=O)c4ccc(C)cc4)CO[C@H]23)cc1	ZINC000085951300	569716670	/nfs/dbraw/zinc/71/66/70/569716670.db2.gz	LFXDGKWHPSDRCT-FGYAAKKASA-N	0	0	454.522	1.949	40	30		JDEBRN
CCCCCCCC(=O)N[C@H]1[C@@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000100498992	569762634	/nfs/dbraw/zinc/76/26/34/569762634.db2.gz	SOBYJNVPAZDYKQ-SSXICUSMSA-N	0	0	473.519	1.546	40	30		JDEBRN
CCc1cccc(OC[C@H](O)Cn2c(N=NCc3ccc(O)cc3O)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000036370518	569773485	/nfs/dbraw/zinc/77/34/85/569773485.db2.gz	JKQQHSVDSOCHNW-LDJYGULRSA-N	0	0	494.508	1.283	40	30		JDEBRN
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1	ZINC000037246199	569781842	/nfs/dbraw/zinc/78/18/42/569781842.db2.gz	NOBJEVPZRDRSTC-XVLZDAOXSA-N	0	0	463.508	1.615	40	30		JDEBRN
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1	ZINC000037246200	569781869	/nfs/dbraw/zinc/78/18/69/569781869.db2.gz	NOBJEVPZRDRSTC-CQXMTJGFSA-N	0	0	463.508	1.615	40	30		JDEBRN
COc1ccc(CCN2CNC(=NS(=O)(=O)c3cccc4nsnc43)NC2)cc1OC	ZINC000040387470	569824545	/nfs/dbraw/zinc/82/45/45/569824545.db2.gz	GSBVCCFAPSIVBR-UHFFFAOYSA-N	0	0	462.557	1.406	40	30		JDEBRN
NC(=S)NN=C(C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000104292469	569844792	/nfs/dbraw/zinc/84/47/92/569844792.db2.gz	YVWYGUXNTNDZED-HYARGMPZSA-N	0	0	456.400	1.328	40	30		JDEBRN
NNC(=S)NNC(C(=O)Nc1cc(Cl)ccc1Cl)=C1C(=O)Nc2ccccc2[S@]1=O	ZINC000104291945	569844794	/nfs/dbraw/zinc/84/47/94/569844794.db2.gz	UMJMVZCEQUOLQV-LNGGNUHXSA-N	0	0	485.378	1.754	40	30		JDEBRN
COC(=O)C(=C(NNC(N)=S)C(=O)Nc1ccccc1[N+](=O)[O-])c1cnc2ccccc2n1	ZINC000104293818	569844800	/nfs/dbraw/zinc/84/48/00/569844800.db2.gz	GJKKDQNOEGHAPX-LOMYJAPHSA-N	0	0	467.467	1.623	40	30		JDEBRN
COC(=O)C(=C(NNC(N)=S)C(=O)Nc1ccccc1[N+](=O)[O-])c1cnc2ccccc2n1	ZINC000104293825	569844891	/nfs/dbraw/zinc/84/48/91/569844891.db2.gz	GJKKDQNOEGHAPX-GUTJXLKISA-N	0	0	467.467	1.623	40	30		JDEBRN
CO[C@@H]1C[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	ZINC000118923383	569863655	/nfs/dbraw/zinc/86/36/55/569863655.db2.gz	WGTMXQCMJVUCBH-OKEKIMANSA-N	0	0	450.503	1.845	40	30		JDEBRN
Cc1cn(CC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)c(=O)[nH]c1=O	ZINC000118927785	569863835	/nfs/dbraw/zinc/86/38/35/569863835.db2.gz	LFVRBRWYLPREJZ-MOAAPXTLSA-N	0	0	468.550	1.856	40	30		JDEBRN
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/NCCO)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000118930454	569863936	/nfs/dbraw/zinc/86/39/36/569863936.db2.gz	KRTLUNZEHYQHDL-JOUDMXILSA-N	0	0	462.587	1.267	40	30		JDEBRN
CCCCCCCC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@H]1OC(C)=O	ZINC000195528835	569873462	/nfs/dbraw/zinc/87/34/62/569873462.db2.gz	SOBYJNVPAZDYKQ-XBJCXQGOSA-N	0	0	473.519	1.546	40	30		JDEBRN
C=CCN1C(=O)/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)C(=O)NC1=S	ZINC000408902882	570069504	/nfs/dbraw/zinc/06/95/04/570069504.db2.gz	MVVJJIBBHBAPDX-IZZDOVSWSA-N	0	0	469.313	1.822	40	30		JDEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cccc(O)c1	ZINC000408940370	570082415	/nfs/dbraw/zinc/08/24/15/570082415.db2.gz	BYSZKZXOILSMSY-DEHLXGDFSA-N	0	0	484.509	1.913	40	30		JDEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cccnc1	ZINC000408944660	570083302	/nfs/dbraw/zinc/08/33/02/570083302.db2.gz	GWSCEVCSQJSUQW-DERHHAASSA-N	0	0	469.498	1.602	40	30		JDEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccccc1O	ZINC000408957445	570085089	/nfs/dbraw/zinc/08/50/89/570085089.db2.gz	SZHZSYMBUKCQCK-GZNYDSFXSA-N	0	0	484.509	1.913	40	30		JDEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccco1	ZINC000408959401	570085221	/nfs/dbraw/zinc/08/52/21/570085221.db2.gz	ZNBYOVFDVDRMJZ-IHSVQVTCSA-N	0	0	458.471	1.800	40	30		JDEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccccn1	ZINC000408958848	570085282	/nfs/dbraw/zinc/08/52/82/570085282.db2.gz	XAUIRJRGGLPEOI-VCWDSGFXSA-N	0	0	469.498	1.602	40	30		JDEBRN
Cc1nn([C@H](C)OS(=O)(=O)C[C@@H]2C[N+](C)(C)C[C@H]2CS(=O)(=O)[O-])c2nc3ccccc3nc12	ZINC000254479168	570105785	/nfs/dbraw/zinc/10/57/85/570105785.db2.gz	LJMYDNXQPAJUFD-JYJNAYRXSA-O	0	0	498.607	1.363	40	30		JDEBRN
CN(C)c1ccc(C=NN2C(=O)c3cccc4c(NC(CO)(CO)CO)ccc(c43)C2=O)cc1	ZINC000254478817	570105793	/nfs/dbraw/zinc/10/57/93/570105793.db2.gz	OHXWOKAFPVCXDQ-UHFFFAOYSA-N	0	0	462.506	1.664	40	30		JDEBRN
C=CCNC(=O)CCc1c(C)nc2cc(C3CCN(C(=O)CCN4C(=O)CCC4=O)CC3)nn2c1C	ZINC000257231376	570117338	/nfs/dbraw/zinc/11/73/38/570117338.db2.gz	GGKXWTGAIPGBAS-UHFFFAOYSA-N	0	0	494.596	1.826	40	30		JDEBRN
CCOc1cc(C=NNc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OCC(N)=O	ZINC000409208487	570168254	/nfs/dbraw/zinc/16/82/54/570168254.db2.gz	GHAMQTZTNMAEJO-YSMPRRRNSA-N	0	0	492.540	1.583	40	30		JDEBRN
C=CCc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(OC)c1O	ZINC000409216922	570173018	/nfs/dbraw/zinc/17/30/18/570173018.db2.gz	MKNFDEXLMSDXDH-HAHDFKILSA-N	0	0	455.519	1.434	40	30		JDEBRN
C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OCC	ZINC000408548550	570194168	/nfs/dbraw/zinc/19/41/68/570194168.db2.gz	INNJYZUKOYVLOO-MDWZMJQESA-N	0	0	484.246	1.768	40	30		JDEBRN
C#CCNC(=O)C[C@@H]1c2nc(NC(=O)N3CCOCC3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]12C	ZINC000004222288	518277800	/nfs/dbraw/zinc/27/78/00/518277800.db2.gz	CYBWYYBWKXKLSL-FJPMOXAOSA-N	0	0	490.626	1.562	40	30	biogenic,in-vitro	JDEBRN
C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](CC(=O)[C@H]3C)C(=C)C[C@@H](OC(=O)/C(=C/CO)COC(=O)/C(C)=C/CO)[C@H]12	ZINC000031165929	518659572	/nfs/dbraw/zinc/65/95/72/518659572.db2.gz	VUJFFBGJRUFEKJ-UEXCSACASA-N	0	0	474.506	1.198	40	30	biogenic,in-vitro	JDEBRN
C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	ZINC000071404302	518659591	/nfs/dbraw/zinc/65/95/91/518659591.db2.gz	VCBNPTWPJQLHQN-JXMKMJHQSA-N	0	0	464.467	1.156	40	30	biogenic,in-vitro	JDEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	ZINC000032507346	518823309	/nfs/dbraw/zinc/82/33/09/518823309.db2.gz	JSEZGYVAIWHBKM-SQMCUVOGSA-N	0	0	457.549	1.947	40	30		JDEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	ZINC000032508237	518824049	/nfs/dbraw/zinc/82/40/49/518824049.db2.gz	TWBOXQPGBCZDTO-LFWVRHJLSA-N	0	0	469.541	1.541	40	30		JDEBRN
C=CCN1c2ccccc2[C@@]2(C1=O)c1c(cc(C)n(C[C@@H]3CCCO3)c1=O)OC(N)=C2C(=O)OC	ZINC000016779503	518877391	/nfs/dbraw/zinc/87/73/91/518877391.db2.gz	HXYNBUCABIFYIB-YHAMSUFESA-N	0	0	477.517	1.890	40	30		JDEBRN
C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)OCc1ccc([N+](=O)[O-])cc1)C(N)=O	ZINC000006003378	519107256	/nfs/dbraw/zinc/10/72/56/519107256.db2.gz	FJNGTHSYQLUHFA-IAGOWNOFSA-N	0	0	478.502	1.858	40	30		JDEBRN
C=CCn1c(SCc2nnc3n2c2ccccc2c(=O)n3C)nnc1[C@H]1CCS(=O)(=O)C1	ZINC000021999647	519248571	/nfs/dbraw/zinc/24/85/71/519248571.db2.gz	KCTLEICUKXZNEH-ZDUSSCGKSA-N	0	0	471.568	1.553	40	30		JDEBRN
CC(C)c1ccc(NC2=N[C@@H]3[C@H](S2)[C@@H](C(=O)NCCN2CCOCC2)C[C@@H](O)[C@@H]3O)cc1	ZINC000020504132	519834309	/nfs/dbraw/zinc/83/43/09/519834309.db2.gz	IGUNCKSEFDEDGU-HGJUEJDCSA-N	0	0	462.616	1.061	40	30	biogenic,in-vitro	JDEBRN
CCc1cccc(OC[C@H](O)Cn2c(N=NCc3ccc(O)cc3O)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000012414135	521782383	/nfs/dbraw/zinc/78/23/83/521782383.db2.gz	JKQQHSVDSOCHNW-LHSRNITLSA-N	0	0	494.508	1.283	40	30		JDEBRN
CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)c2ccccc2C#N)c1	ZINC000004147704	522284862	/nfs/dbraw/zinc/28/48/62/522284862.db2.gz	USWJXZSNEKYVMB-FMWKFLBASA-N	0	0	497.537	1.089	40	30	biogenic,in-vitro	JDEBRN
COc1cc([C@H]2[C@]3(C#N)C(N)=NC(SCCO)(SCCO)[C@]23C#N)cc(OC)c1OC	ZINC000012418644	522968466	/nfs/dbraw/zinc/96/84/66/522968466.db2.gz	RTRCUKIDCOIZQI-QXAKKESOSA-N	0	0	464.569	1.305	40	30		JDEBRN
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000005808715	523084953	/nfs/dbraw/zinc/08/49/53/523084953.db2.gz	GXKMWJJALPVOEK-KWVKCVPZSA-N	0	0	464.474	1.035	40	30		JDEBRN
COc1ccc(/C=N\N2C(=O)c3cccc4c(NC(CO)(CO)CO)ccc(c43)C2=O)c(OC)c1	ZINC000016215488	523458468	/nfs/dbraw/zinc/45/84/68/523458468.db2.gz	AKHXRJKUABVCLN-RAWMCFOBSA-N	0	0	479.489	1.615	40	30		JDEBRN
CO[C@@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	ZINC000004921669	523778907	/nfs/dbraw/zinc/77/89/07/523778907.db2.gz	JIEJIXLALRVVJF-DCXXXQMHSA-N	0	0	450.465	1.785	40	30		JDEBRN
CO[C@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	ZINC000004921668	524021596	/nfs/dbraw/zinc/02/15/96/524021596.db2.gz	JIEJIXLALRVVJF-WIRSXHRWSA-N	0	0	450.465	1.785	40	30		JDEBRN
COc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032508429	524382262	/nfs/dbraw/zinc/38/22/62/524382262.db2.gz	GQCHTDUVKXVXCP-RSFRFDCHSA-N	0	0	455.558	1.821	40	30		JDEBRN
Cc1cc(C)nc(N=C(NCCc2c[nH]cn2)NC(=O)CCN2C(=O)c3ccccc3C2=O)n1	ZINC000014729871	524576195	/nfs/dbraw/zinc/57/61/95/524576195.db2.gz	YCDQYNQMPCCWOB-UHFFFAOYSA-N	0	0	460.498	1.630	40	30		JDEBRN
COc1ccc(OC)c(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000032634384	524843177	/nfs/dbraw/zinc/84/31/77/524843177.db2.gz	KSXKJMJRDZAURO-DRHFFQLASA-N	0	0	485.584	1.830	40	30		JDEBRN
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](n3cnc4c3nc[nH]c4=O)[C@H]3OC(C)(C)O[C@H]23)cc1	ZINC000005052591	525623553	/nfs/dbraw/zinc/62/35/53/525623553.db2.gz	CFTSWYJTZCVVBQ-NQUFMGSDSA-N	0	0	462.484	1.251	40	30		JDEBRN
Cc1ccc(S(=O)(=O)O[C@H]2CO[C@@H]3[C@@H](OS(=O)(=O)c4ccc(C)cc4)CO[C@H]23)cc1	ZINC000085951305	525625721	/nfs/dbraw/zinc/62/57/21/525625721.db2.gz	LFXDGKWHPSDRCT-VNTMZGSJSA-N	0	0	454.522	1.949	40	30		JDEBRN
Cc1c2c(c(O)c3c(O)ccc(Cl)c13)C(=O)[C@@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]1C2	ZINC000019899110	525933431	/nfs/dbraw/zinc/93/34/31/525933431.db2.gz	NICZYMKKWKYGHT-ACHUOPHGSA-N	0	0	460.870	1.109	40	30		JDEBRN
Cc1nn([C@H](C)OS(=O)(=O)C[C@H]2C[N+](C)(C)C[C@@H]2CS(=O)(=O)[O-])c2nc3ccccc3nc12	ZINC000016266428	526306357	/nfs/dbraw/zinc/30/63/57/526306357.db2.gz	LJMYDNXQPAJUFD-ARFHVFGLSA-O	0	0	498.607	1.363	40	30		JDEBRN
O=C1c2cccc3c(NC(CO)(CO)CO)ccc(c23)C(=O)N1/N=C\c1ccc(O)c(O)c1	ZINC000016431493	527125870	/nfs/dbraw/zinc/12/58/70/527125870.db2.gz	JWSGFFIPUVOZNN-OPVMPGTRSA-N	0	0	451.435	1.009	40	30		JDEBRN
O=C1C[C@@H]2CC[C@@]1(CS(=O)(=O)OCCCCOS(=O)(=O)C[C@]13CC[C@H](CC1=O)C3)C2	ZINC000001614132	553980549	/nfs/dbraw/zinc/98/05/49/553980549.db2.gz	KASFJODQFYHXHD-NFQUHZNNSA-N	0	0	462.586	1.978	40	30		JDEBRN
CC(=O)OC[C@@H]1O[C@@H](n2cc(C#N)c3c2nc(Cl)nc3Cl)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000005086442	554486606	/nfs/dbraw/zinc/48/66/06/554486606.db2.gz	HRZWUKJKBZSDGA-PLNCSYRRSA-N	0	0	471.253	1.934	40	30		JDEBRN
CC(=O)OC[C@@H]1O[C@@H](n2c(C)cc(C)c(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005536954	554491980	/nfs/dbraw/zinc/49/19/80/554491980.db2.gz	ZEHHTKORCZQSBE-XIYVOTBMSA-N	0	0	494.522	1.962	40	30		JDEBRN
COC(=O)C(NNC(C)(C)C)=C(C(=O)OC)C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1	ZINC000005809629	554494188	/nfs/dbraw/zinc/49/41/88/554494188.db2.gz	YTDYLNMYZQNHQM-IHYLXSPPSA-N	0	0	479.471	1.418	40	30		JDEBRN
COc1ccc(-c2c(C#N)c(=S)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c3c2CCCC3)cc1	ZINC000005956122	554498829	/nfs/dbraw/zinc/49/88/29/554498829.db2.gz	UNYDCIUYILQIRL-PQZYZXGRSA-N	0	0	458.536	1.616	40	30		JDEBRN
COc1ccc(CN2/C(=N/c3ccc(OC)cc3)S[C@H]3[C@@H]2[C@@H](O)[C@H](O)C[C@@H]3C(N)=O)cc1	ZINC000008295876	554564773	/nfs/dbraw/zinc/56/47/73/554564773.db2.gz	BKLCOFRPKNZJGD-XGTXPILMSA-N	0	0	457.552	1.905	40	30	biogenic,in-vitro	JDEBRN
Oc1cc(O)c(Br)c(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1	ZINC000013475939	555402916	/nfs/dbraw/zinc/40/29/16/555402916.db2.gz	GRIGZOFURNAVSC-RGVLZGJSSA-N	0	0	480.323	1.165	40	30		JDEBRN
C=CCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC	ZINC000015609539	555918626	/nfs/dbraw/zinc/91/86/26/555918626.db2.gz	BYASVAOMSHVAGC-UHFFFAOYSA-N	0	0	459.524	1.884	40	30		JDEBRN
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)Cn1cc(F)c(=O)[nH]c1=O	ZINC000017104914	556216938	/nfs/dbraw/zinc/21/69/38/556216938.db2.gz	NWJWZAPAIDGAHR-RMVRANANSA-N	0	0	472.513	1.687	40	30		JDEBRN
CCOc1ccc(NC(=O)C(=O)C(=C(NN)C(=O)OC)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1	ZINC000017216022	556242149	/nfs/dbraw/zinc/24/21/49/556242149.db2.gz	UOHPOMHZHPCOMQ-BDTAHIOXSA-N	0	0	496.436	1.421	40	30		JDEBRN
COC(=O)C(=C(NNC(N)=S)C(=O)Nc1ccccc1[N+](=O)[O-])c1cnc2ccccc2n1	ZINC000017213226	556242212	/nfs/dbraw/zinc/24/22/12/556242212.db2.gz	GJKKDQNOEGHAPX-VFQICSBPSA-N	0	0	467.467	1.623	40	30		JDEBRN
CCOc1ccc(NC(=O)C(=O)C(=C(NN)C(=O)OC)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1	ZINC000017216017	556242254	/nfs/dbraw/zinc/24/22/54/556242254.db2.gz	UOHPOMHZHPCOMQ-OHYMYOQYSA-N	0	0	496.436	1.421	40	30		JDEBRN
CCOc1ccccc1NC(=O)C(=O)C(=C(NN)C(=O)OC)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000017216171	556242438	/nfs/dbraw/zinc/24/24/38/556242438.db2.gz	ZNRYJDLKGZESAJ-BDTAHIOXSA-N	0	0	496.436	1.421	40	30		JDEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	ZINC000032507348	556440923	/nfs/dbraw/zinc/44/09/23/556440923.db2.gz	JSEZGYVAIWHBKM-YRUMVWCYSA-N	0	0	457.549	1.947	40	30		JDEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	ZINC000032507530	556441548	/nfs/dbraw/zinc/44/15/48/556441548.db2.gz	FZLYPRCIRPZZMY-SJBDXFSSSA-N	0	0	471.576	1.990	40	30		JDEBRN
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	ZINC000032507895	556442494	/nfs/dbraw/zinc/44/24/94/556442494.db2.gz	FMRMIHGVTUEVHO-BCJDHDAUSA-N	0	0	497.595	1.927	40	30		JDEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	ZINC000032508239	556443104	/nfs/dbraw/zinc/44/31/04/556443104.db2.gz	TWBOXQPGBCZDTO-LOQIUNNTSA-N	0	0	469.541	1.541	40	30		JDEBRN
COc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032508430	556443154	/nfs/dbraw/zinc/44/31/54/556443154.db2.gz	GQCHTDUVKXVXCP-RYQOADHGSA-N	0	0	455.558	1.821	40	30		JDEBRN
CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C\c3ccc(F)cc3)c(=O)n2-c2ccc(F)cc2)CC1	ZINC000032666007	556466747	/nfs/dbraw/zinc/46/67/47/556466747.db2.gz	SDCJJYRZNYLPDS-DZLBOJMASA-N	0	0	480.540	1.844	40	30		JDEBRN
C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H]12	ZINC000071404303	560078262	/nfs/dbraw/zinc/07/82/62/560078262.db2.gz	VCBNPTWPJQLHQN-BBBWETDJSA-N	0	0	464.467	1.156	40	30	biogenic,in-vitro	JDEBRN
CCN(CC)c1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1	ZINC000059514407	569606338	/nfs/dbraw/zinc/60/63/38/569606338.db2.gz	WMTXGRCZIJCJBQ-XQNSMLJCSA-N	0	0	456.551	1.543	40	30		JDEBRN
CN(C)c1ccc(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(CCO)CC2)cc1	ZINC000059523032	569606603	/nfs/dbraw/zinc/60/66/03/569606603.db2.gz	OEWONRKEKICFKL-CJLVFECKSA-N	0	0	476.559	1.405	40	30		JDEBRN
C=CCn1c(=O)/c(=C\c2ccc(OC(F)F)c(OC)c2)s/c1=C(/C#N)C(=O)N1CCCC1	ZINC000033794890	569635303	/nfs/dbraw/zinc/63/53/03/569635303.db2.gz	SSOGLWMNOBYSJX-GRNPIWNKSA-N	0	0	461.490	1.831	40	30		JDEBRN
COCCCNC(=O)/C(C#N)=c1\s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccc(C)cc1	ZINC000035375624	569684595	/nfs/dbraw/zinc/68/45/95/569684595.db2.gz	YPKDMOLMSBGEPH-XVXXCEHASA-N	0	0	478.530	1.771	40	30		JDEBRN
CCc1cccc(OC[C@H](O)Cn2c(N=NCc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000036370514	569773497	/nfs/dbraw/zinc/77/34/97/569773497.db2.gz	JVOPHGXSSLOAMQ-VXHGTMSESA-N	0	0	463.498	1.267	40	30		JDEBRN
CCc1cccc(OC[C@H](O)Cn2c(N=NCc3ccncc3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000036370516	569773522	/nfs/dbraw/zinc/77/35/22/569773522.db2.gz	GDXALNBSKWHAAB-VXHGTMSESA-N	0	0	463.498	1.267	40	30		JDEBRN
CN1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000036638773	569779614	/nfs/dbraw/zinc/77/96/14/569779614.db2.gz	YXGWHTVFWSGOMH-AZSHIDHSSA-N	0	0	453.586	1.849	40	30		JDEBRN
CO[C@@H]1O[C@@H]2CO[C@@H]([C@@H]2OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1	ZINC000104052106	569840170	/nfs/dbraw/zinc/84/01/70/569840170.db2.gz	ADHOPUKMHHXOBB-CRSSMBPESA-N	0	0	484.548	1.922	40	30		JDEBRN
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(=C\C)COC(C)=O)C[C@]1(C)CC[C@H](O)[C@H](COC(C)=O)[C@H]2O1	ZINC000104187275	569842591	/nfs/dbraw/zinc/84/25/91/569842591.db2.gz	XYDKBCJHVLMYMJ-HGSVDBGSSA-N	0	0	480.510	1.387	40	30		JDEBRN
NNC(=S)NNC(C(=O)Nc1cc(Cl)ccc1Cl)=C1C(=O)Nc2ccccc2[S@]1=O	ZINC000104291939	569844810	/nfs/dbraw/zinc/84/48/10/569844810.db2.gz	UMJMVZCEQUOLQV-ATYMEFKISA-N	0	0	485.378	1.754	40	30		JDEBRN
COc1ccc(/C=N/[C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@H]2OC(C)=O)cc1	ZINC000106042675	569853726	/nfs/dbraw/zinc/85/37/26/569853726.db2.gz	BPVDJXUNJWJXMH-OMVGWXMKSA-N	0	0	465.455	1.197	40	30		JDEBRN
C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C(=O)NC1=S	ZINC000107886679	569857824	/nfs/dbraw/zinc/85/78/24/569857824.db2.gz	CFHLUVACGKBCCX-UVTDQMKNSA-N	0	0	494.367	1.499	40	30		JDEBRN
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000118914382	569862934	/nfs/dbraw/zinc/86/29/34/569862934.db2.gz	SMSMUZPFFJLROV-PQPSLBBLSA-N	0	0	492.609	1.520	40	30		JDEBRN
CO[C@H]1C[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	ZINC000118923385	569863665	/nfs/dbraw/zinc/86/36/65/569863665.db2.gz	WGTMXQCMJVUCBH-UGJFBPTISA-N	0	0	450.503	1.845	40	30		JDEBRN
Cc1cn(CC(=O)[C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)c(=O)[nH]c1=O	ZINC000118927784	569863829	/nfs/dbraw/zinc/86/38/29/569863829.db2.gz	LFVRBRWYLPREJZ-QCXRVXIQSA-N	0	0	468.550	1.856	40	30		JDEBRN
CCOC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@@]4(O)CC(=O)C=C[C@]4(COC(C)=O)[C@H]3[C@H](OC(C)=O)C[C@]12C	ZINC000118926964	569863848	/nfs/dbraw/zinc/86/38/48/569863848.db2.gz	MBWSSSGISWBMMZ-PJQUMXKJSA-N	0	0	492.565	1.868	40	30		JDEBRN
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/NCCO)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000118930456	569863954	/nfs/dbraw/zinc/86/39/54/569863954.db2.gz	KRTLUNZEHYQHDL-ATZQMFDUSA-N	0	0	462.587	1.267	40	30		JDEBRN
C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	ZINC000223185185	569902584	/nfs/dbraw/zinc/90/25/84/569902584.db2.gz	QITFXEMYRUMIOQ-NRFANRHFSA-N	0	0	461.559	1.959	40	30		JDEBRN
C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	ZINC000223185129	569902609	/nfs/dbraw/zinc/90/26/09/569902609.db2.gz	QITFXEMYRUMIOQ-OAQYLSRUSA-N	0	0	461.559	1.959	40	30		JDEBRN
COc1nc(N=NCc2cc(Br)cc([N+](=O)[O-])c2OC)nc(N2CCOCC2)n1	ZINC000408718550	570026155	/nfs/dbraw/zinc/02/61/55/570026155.db2.gz	XHICJTUNKAIEMN-GIJQJNRQSA-N	0	0	468.268	1.842	40	30		JDEBRN
COc1c(OC(C)=O)ccc(C=NNc2nc3nonc3[nH]c2=NNc2ccc(C)cc2)c1[N+](=O)[O-]	ZINC000408720706	570026521	/nfs/dbraw/zinc/02/65/21/570026521.db2.gz	CQFHZXIDEKQVTC-YVNNLAQVSA-N	0	0	493.440	1.892	40	30		JDEBRN
CCCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	ZINC000230023823	570043500	/nfs/dbraw/zinc/04/35/00/570043500.db2.gz	UKAGMNQCUJXWDW-YDLBFBONSA-N	0	0	483.606	1.334	40	30		JDEBRN
CC(C)OC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@@H](C(N)=O)[C@H]1c1ccccc1C(F)(F)F	ZINC000245226235	570055047	/nfs/dbraw/zinc/05/50/47/570055047.db2.gz	LNQSYYQUSLSJQZ-WCLQXYBISA-N	0	0	462.428	1.728	40	30		JDEBRN
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)OC)c(OC)c2)C(=O)NC1=S	ZINC000408902526	570069460	/nfs/dbraw/zinc/06/94/60/570069460.db2.gz	JBAWSQHEFOFMBM-IZZDOVSWSA-N	0	0	469.313	1.822	40	30		JDEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cccnc1	ZINC000408944661	570083291	/nfs/dbraw/zinc/08/32/91/570083291.db2.gz	GWSCEVCSQJSUQW-NXRYREPKSA-N	0	0	469.498	1.602	40	30		JDEBRN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccccc1O	ZINC000408957447	570085151	/nfs/dbraw/zinc/08/51/51/570085151.db2.gz	SZHZSYMBUKCQCK-HNSFORISSA-N	0	0	484.509	1.913	40	30		JDEBRN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccncc1	ZINC000408957908	570085155	/nfs/dbraw/zinc/08/51/55/570085155.db2.gz	UNCZYEXYUDMNSN-DERHHAASSA-N	0	0	469.498	1.602	40	30		JDEBRN
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCC(=O)N1CCOCC1	ZINC000409014079	570100470	/nfs/dbraw/zinc/10/04/70/570100470.db2.gz	OUJLQVZMIKUQIW-HZHRSRAPSA-N	0	0	461.540	1.944	40	30		JDEBRN
C=CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)OC)c(OC)c2)C1=O	ZINC000409132882	570140921	/nfs/dbraw/zinc/14/09/21/570140921.db2.gz	RVMPPKXSYDGLGT-KPKJPENVSA-N	0	0	472.235	1.930	40	30		JDEBRN
C#CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C	ZINC000258830856	570154064	/nfs/dbraw/zinc/15/40/64/570154064.db2.gz	IGEMRRCREJIMCQ-UHFFFAOYSA-N	0	0	492.606	1.484	40	30		JDEBRN