smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)(C)C(=O)OCOC(=O)C1=C(/C=C\c2csnn2)CS[C@@H]2[C@H](NC(=O)/C(=N\[O-])c3csc(N)[nH+]3)C(=O)N12	ZINC000003915529	561684810	/nfs/dbraw/zinc/68/48/10/561684810.db2.gz	PFWUSXAJAFEGRJ-WRFRPWOBSA-N	0	1	593.669	1.213	1	30		KDEFMN
CC(C)(C)C(=O)OCOC(=O)C1=C(/C=C\c2csnn2)CS[C@@H]2[C@@H](NC(=O)/C(=N\[O-])c3csc(N)[nH+]3)C(=O)N12	ZINC000009164005	561708914	/nfs/dbraw/zinc/70/89/14/561708914.db2.gz	PFWUSXAJAFEGRJ-IONSPSGDSA-N	0	1	593.669	1.213	1	30		KDEFMN
CC(C)(C)C(=O)OCOC(=O)C1=C(/C=C\c2csnn2)CS[C@H]2[C@@H](NC(=O)/C(=N\[O-])c3csc(N)[nH+]3)C(=O)N12	ZINC000009164006	561708928	/nfs/dbraw/zinc/70/89/28/561708928.db2.gz	PFWUSXAJAFEGRJ-ISIOQSCFSA-N	0	1	593.669	1.213	1	30		KDEFMN
CC(C)(C)C(=O)OCOC(=O)C1=C(/C=C\c2csnn2)CS[C@H]2[C@H](NC(=O)/C(=N\[O-])c3csc(N)[nH+]3)C(=O)N12	ZINC000009183380	561708854	/nfs/dbraw/zinc/70/88/54/561708854.db2.gz	PFWUSXAJAFEGRJ-AKNGMLDYSA-N	0	1	593.669	1.213	1	30		KDEFMN
COC(=O)[C@H](Cc1ccc(OC(=O)c2ccccc2)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C	ZINC000013442623	561712865	/nfs/dbraw/zinc/71/28/65/561712865.db2.gz	QFEROZAZBVRIDG-ACRUOGEOSA-N	0	1	501.605	1.504	1	30		KDEFMN
COC(=O)[C@H](Cc1ccc(OC(=O)/C=C/c2ccccc2)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C	ZINC000013442625	561712853	/nfs/dbraw/zinc/71/28/53/561712853.db2.gz	HIYVGMPHWVAFQZ-QFXKNDOFSA-N	0	1	527.643	1.904	1	30		KDEFMN
COC(=O)[C@H](Cc1cccc(OC(=O)c2ccccc2)c1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C	ZINC000013442631	561712859	/nfs/dbraw/zinc/71/28/59/561712859.db2.gz	CHRLAEAZKRBVQW-ACRUOGEOSA-N	0	1	501.605	1.504	1	30		KDEFMN
COC(=O)[C@H](Cc1cccc(OC(=O)/C=C/c2ccccc2)c1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C	ZINC000013442634	561712877	/nfs/dbraw/zinc/71/28/77/561712877.db2.gz	AQEWKOMSPCMCFV-SXMBMQANSA-N	0	1	527.643	1.904	1	30		KDEFMN
COC(=O)CNC(=O)CO/N=C1\C=C\C=C/[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1	ZINC000013521668	561717176	/nfs/dbraw/zinc/71/71/76/561717176.db2.gz	BIAHWOQIACKPDN-RBBUMYCGSA-N	0	1	508.911	1.784	1	30		KDEFMN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4nc(-c5cccs5)[nH]c4c3)CS[C@H]12)c1csc(N)n1	ZINC000026257874	561775126	/nfs/dbraw/zinc/77/51/26/561775126.db2.gz	YDNJCMUVXNELPV-JXTASXFMSA-O	0	1	597.684	1.407	1	30		KDEFMN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4nc(-c5ccccc5)[nH]c4c3)CS[C@H]12)c1csc(N)n1	ZINC000026267195	561776513	/nfs/dbraw/zinc/77/65/13/561776513.db2.gz	HCJDDMYWDGWIPH-RGRZDWCSSA-O	0	1	591.655	1.345	1	30		KDEFMN
CSCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH2+]C[C@@H](N)CS)C(C)(C)C)C(=O)[O-]	ZINC000026387603	561784805	/nfs/dbraw/zinc/78/48/05/561784805.db2.gz	LMXZFNUEMHAYLD-YSTOQKLRSA-N	0	1	510.726	1.524	1	30		KDEFMN
COC(=O)[C@@H](CCSC)NC(=O)CN1c2ccccc2[C@H](c2ccccc2)N[C@@H](N(C)C(=O)[C@H](N)CS)C1=O	ZINC000026818766	561820723	/nfs/dbraw/zinc/82/07/23/561820723.db2.gz	UCPBEFVDPWTBKC-CHOVIJNXSA-N	0	1	573.741	1.165	1	30		KDEFMN
COC(=O)[C@H](CCSC)NC(=O)CN1c2ccccc2[C@H](c2ccccc2)N[C@@H](N(C)C(=O)[C@H](N)CS)C1=O	ZINC000026818772	561820720	/nfs/dbraw/zinc/82/07/20/561820720.db2.gz	UCPBEFVDPWTBKC-SHBJFUFKSA-N	0	1	573.741	1.165	1	30		KDEFMN
COC(=O)[C@@H](CCSC)NC(=O)CN1c2ccccc2[C@@H](c2ccccc2)N[C@@H](N(C)C(=O)[C@H](N)CS)C1=O	ZINC000026818777	561820714	/nfs/dbraw/zinc/82/07/14/561820714.db2.gz	UCPBEFVDPWTBKC-DVJXIFHOSA-N	0	1	573.741	1.165	1	30		KDEFMN
COC(=O)[C@H](CCSC)NC(=O)CN1c2ccccc2[C@@H](c2ccccc2)N[C@@H](N(C)C(=O)[C@H](N)CS)C1=O	ZINC000026818781	561820751	/nfs/dbraw/zinc/82/07/51/561820751.db2.gz	UCPBEFVDPWTBKC-JDBUVZGPSA-N	0	1	573.741	1.165	1	30		KDEFMN
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(CCc3ccccc3)cs2)[C@H](O)[C@@H]1O	ZINC000027200780	561845091	/nfs/dbraw/zinc/84/50/91/561845091.db2.gz	FUNOATJOTYEZJZ-OMQSBVIBSA-N	0	1	513.638	1.681	1	30		KDEFMN
CC[C@@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(CCc3ccccc3)cs2)[C@H](O)[C@@H]1O	ZINC000027208939	561846591	/nfs/dbraw/zinc/84/65/91/561846591.db2.gz	QMWNPOPSMQKQAL-MIVYGUSISA-N	0	1	513.638	1.681	1	30		KDEFMN
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(CCc3ccccc3)cs2)[C@H](O)[C@@H]1O	ZINC000027208943	561846560	/nfs/dbraw/zinc/84/65/60/561846560.db2.gz	QMWNPOPSMQKQAL-NHTFYEETSA-N	0	1	513.638	1.681	1	30		KDEFMN
CC[C@@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3cccc(OC)c3)cs2)[C@H](O)[C@@H]1O	ZINC000027210032	561846943	/nfs/dbraw/zinc/84/69/43/561846943.db2.gz	SKMGGGPZQRRMTG-ZFFMRBDFSA-N	0	1	515.610	1.572	1	30		KDEFMN
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3cccc(OC)c3)cs2)[C@H](O)[C@@H]1O	ZINC000027210036	561846929	/nfs/dbraw/zinc/84/69/29/561846929.db2.gz	SKMGGGPZQRRMTG-MPJAYFLISA-N	0	1	515.610	1.572	1	30		KDEFMN
CC[C@@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3cc(C#N)co3)cs2)[C@H](O)[C@@H]1O	ZINC000027215130	561848117	/nfs/dbraw/zinc/84/81/17/561848117.db2.gz	ORNSGNNIYULCMK-YZGWWWOASA-N	0	1	500.555	1.028	1	30		KDEFMN
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3cc(C#N)co3)cs2)[C@H](O)[C@@H]1O	ZINC000027215134	561848123	/nfs/dbraw/zinc/84/81/23/561848123.db2.gz	ORNSGNNIYULCMK-JEXQWLGSSA-N	0	1	500.555	1.028	1	30		KDEFMN
CC[C@@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc(OC)cc3)cs2)[C@H](O)[C@@H]1O	ZINC000027216378	561848386	/nfs/dbraw/zinc/84/83/86/561848386.db2.gz	WNORCWSRNMBRBU-ZFFMRBDFSA-N	0	1	515.610	1.572	1	30		KDEFMN
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc(OC)cc3)cs2)[C@H](O)[C@@H]1O	ZINC000027216383	561848369	/nfs/dbraw/zinc/84/83/69/561848369.db2.gz	WNORCWSRNMBRBU-MPJAYFLISA-N	0	1	515.610	1.572	1	30		KDEFMN
CC[C@@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3OC)cs2)[C@H](O)[C@@H]1O	ZINC000027299775	561848925	/nfs/dbraw/zinc/84/89/25/561848925.db2.gz	XSRXZXOKBZFCHB-ZFFMRBDFSA-N	0	1	515.610	1.572	1	30		KDEFMN
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3OC)cs2)[C@H](O)[C@@H]1O	ZINC000027299783	561848907	/nfs/dbraw/zinc/84/89/07/561848907.db2.gz	XSRXZXOKBZFCHB-MPJAYFLISA-N	0	1	515.610	1.572	1	30		KDEFMN
CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CC[C@@H]3NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1	ZINC000028105594	561902173	/nfs/dbraw/zinc/90/21/73/561902173.db2.gz	CCFWFKFJWPUGDA-XPWALMASSA-N	0	1	552.635	1.710	1	30		KDEFMN
CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(N4CCN(C)CC4)ccc3N(C(C)=O)C[C@@H]2C(=O)NO)cc1	ZINC000028377175	561919467	/nfs/dbraw/zinc/91/94/67/561919467.db2.gz	BWBHMVGDPUEYMT-AREMUKBSSA-N	0	1	555.657	1.272	1	30		KDEFMN
CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(N4CCN(C)CC4)ccc3N(C(C)=O)C[C@H]2C(=O)NO)cc1	ZINC000028377186	561919457	/nfs/dbraw/zinc/91/94/57/561919457.db2.gz	BWBHMVGDPUEYMT-SANMLTNESA-N	0	1	555.657	1.272	1	30		KDEFMN
C[C@H]1CCc2c(N3CCC(OC(=O)[C@@H]([NH3+])CCCNC(N)=N[N+](=O)[O-])CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32	ZINC000028466928	561926248	/nfs/dbraw/zinc/92/62/48/561926248.db2.gz	LXRKWQNOJZQVIM-DJJJIMSYSA-N	0	1	561.571	1.062	1	30		KDEFMN
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cncc(NC2=[NH+]CC(F)CN2)c1)c1cc(Cl)cc(Br)c1O	ZINC000028714239	561954912	/nfs/dbraw/zinc/95/49/12/561954912.db2.gz	OKMVRVVDHINCBY-INIZCTEOSA-N	0	1	571.791	1.784	1	30		KDEFMN
Nc1cccc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4ccccc4CSCC[NH3+])CS[C@H]23)[nH+]1	ZINC000028772015	561961503	/nfs/dbraw/zinc/96/15/03/561961503.db2.gz	FWYDBSQFWKVUJE-QUJFDNLYSA-N	0	1	560.683	1.522	1	30		KDEFMN
COC[C@H]1OC(=O)C(CN(C)[C@@H]2CCN(C)C2)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C	ZINC000029134087	562003974	/nfs/dbraw/zinc/00/39/74/562003974.db2.gz	VMVBIIWTAIKIMP-RJTWKCTASA-N	0	1	544.645	1.888	1	30		KDEFMN
Cc1nc(CSCC[NH3+])c(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\[O-])c4cccc(N)[nH+]4)[C@H]3SC2)s1	ZINC000029203644	562004932	/nfs/dbraw/zinc/00/49/32/562004932.db2.gz	HPEOGSLDVHROSH-CDOVDWRASA-N	0	1	581.727	1.287	1	30		KDEFMN
Nc1cccc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4sc(Cl)nc4CSCC[NH3+])CS[C@H]23)[nH+]1	ZINC000029203722	562004918	/nfs/dbraw/zinc/00/49/18/562004918.db2.gz	NGKGNVFPCYIZSP-HQGGCZRKSA-N	0	1	602.145	1.632	1	30		KDEFMN
COC(=O)[C@H](Cc1ccc(OC(=O)Cc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C	ZINC000029341908	562015367	/nfs/dbraw/zinc/01/53/67/562015367.db2.gz	MGXYIIQTUYIBNW-FUDKSRODSA-N	0	1	515.632	1.433	1	30		KDEFMN
CCCCCCCC(=O)OC[C@@H](NC(=O)[C@@H](N)CO)C(=O)N1CCC2(CN(S(C)(=O)=O)c3ccccc32)CC1	ZINC000036349074	562057870	/nfs/dbraw/zinc/05/78/70/562057870.db2.gz	OKSAJOLQQRBOGK-FCHUYYIVSA-N	0	1	566.721	1.035	1	30		KDEFMN
C=C1C(=O)C2=C(C(=O)C1OC)[C@H](COC(=O)/C(C)=C\C)N1[C@@H](C#N)[C@@H]3[C@@H](OC)C4=C(C(=O)C(OC)=C(C)C4=O)[C@H]([C@@H]1C2)N3C	ZINC000044352335	562655113	/nfs/dbraw/zinc/65/51/13/562655113.db2.gz	BOKXUQWFDNEZJR-CLVVFYOESA-N	0	1	605.644	1.280	1	30		KDEFMN
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)/C=C/c3ccc(O)c(O)c3)c(O)c2O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000044387957	562656217	/nfs/dbraw/zinc/65/62/17/562656217.db2.gz	CKEPCIVNAQZGCM-IBLDPMEOSA-N	0	1	576.507	1.296	1	30		KDEFMN
COCCNCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCN(C[C@@H]4CCCO4)CC3)O2)nn1	ZINC000044431592	562657871	/nfs/dbraw/zinc/65/78/71/562657871.db2.gz	XQRGGJUZIFXJHR-AAGWSKCTSA-N	0	1	516.687	1.324	1	30		KDEFMN
COCCNCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCN(C[C@H]4CCCO4)CC3)O2)nn1	ZINC000044431595	562657890	/nfs/dbraw/zinc/65/78/90/562657890.db2.gz	XQRGGJUZIFXJHR-BWIKSPBFSA-N	0	1	516.687	1.324	1	30		KDEFMN
CC(C)N1CCN(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)CC1	ZINC000049037332	562663624	/nfs/dbraw/zinc/66/36/24/562663624.db2.gz	SOPJLCCBZBCHFQ-UHFFFAOYSA-N	0	1	522.668	1.284	1	30		KDEFMN
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO	ZINC000049804023	562686349	/nfs/dbraw/zinc/68/63/49/562686349.db2.gz	ASYTUEHNRQJLRY-VKRLOHBMSA-N	0	1	599.762	1.196	1	30		KDEFMN
C=C1C(=O)C2=C(C(=O)C1OC)[C@H](COC(=O)/C(C)=C\C)N1[C@@H](C#N)[C@@H]3[C@@H](OC(C)=O)C4=C(C(=O)C(OC)=C(C)C4=O)[C@H]([C@@H]1C2)N3C	ZINC000049833232	562687626	/nfs/dbraw/zinc/68/76/26/562687626.db2.gz	XMMINTFMKAOIKZ-BISUAZHOSA-N	0	1	633.654	1.196	1	30		KDEFMN
COC[C@H]1OC(=O)C(CN(C)[C@H]2CCN(C)C2)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C	ZINC000053051017	562696121	/nfs/dbraw/zinc/69/61/21/562696121.db2.gz	VMVBIIWTAIKIMP-MAXNKLHHSA-N	0	1	544.645	1.888	1	30		KDEFMN
Cn1cnc(SC2=CC(=O)C=C3S[C@@H]4C[C@@]32C2=C(N4)C(=O)c3[nH]cc4c3C2=NCC4)c1C[C@H]([NH3+])C(=O)[O-]	ZINC000064511836	562706172	/nfs/dbraw/zinc/70/61/72/562706172.db2.gz	IDKHPZRITBPAFQ-ZBTPNEDBSA-N	0	1	534.623	1.694	1	30		KDEFMN
Cn1cnc(SC2=CC(=O)C=C3S[C@H]4C[C@]32C2=C(N4)C(=O)c3[nH]cc4c3C2=NCC4)c1C[C@H]([NH3+])C(=O)[O-]	ZINC000064513498	562706453	/nfs/dbraw/zinc/70/64/53/562706453.db2.gz	IDKHPZRITBPAFQ-XLCLBUIJSA-N	0	1	534.623	1.694	1	30		KDEFMN
CCN1CCN(/C(=N\O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1	ZINC000064559336	562708404	/nfs/dbraw/zinc/70/84/04/562708404.db2.gz	FUKIDORAYBVNQH-IBMMVDHNSA-N	0	1	530.585	1.054	1	30		KDEFMN
CCCCCCCCCC=CC=CC(=O)CCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Nc2ncnc3[nH]cnc32)O[C@H]1[C@H](O)CO	ZINC000064754991	562709182	/nfs/dbraw/zinc/70/91/82/562709182.db2.gz	XUKSPYLYLIOYHF-IVSVXGTCSA-N	0	1	588.706	1.652	1	30		KDEFMN
CCCCCCCCCC=CC=CC(=O)CCC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](Nc2ncnc3[nH]cnc32)O[C@H]1[C@H](O)CO	ZINC000064754995	562709161	/nfs/dbraw/zinc/70/91/61/562709161.db2.gz	XUKSPYLYLIOYHF-PNYFXZIWSA-N	0	1	588.706	1.652	1	30		KDEFMN
CCCCCCCCCC=CC=CC(=O)CCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Nc2ncnc3[nH]cnc32)O[C@H]1[C@@H](O)CO	ZINC000064755000	562709159	/nfs/dbraw/zinc/70/91/59/562709159.db2.gz	XUKSPYLYLIOYHF-NNPBEEFCSA-N	0	1	588.706	1.652	1	30		KDEFMN
CCCCCCCCCC=CC=CC(=O)CCC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](Nc2ncnc3[nH]cnc32)O[C@H]1[C@@H](O)CO	ZINC000064755004	562709180	/nfs/dbraw/zinc/70/91/80/562709180.db2.gz	XUKSPYLYLIOYHF-YTOOVRHOSA-N	0	1	588.706	1.652	1	30		KDEFMN
COCCOc1c2ccc(C[NH+]3CCC3)cc2c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000071280521	562716526	/nfs/dbraw/zinc/71/65/26/562716526.db2.gz	UGIMSPURYCZLEE-QZDXGZOUSA-N	0	1	607.660	1.505	1	30		KDEFMN
COc1c2ccc(C[NH+]3CCC3)cc2c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000071280949	562716607	/nfs/dbraw/zinc/71/66/07/562716607.db2.gz	KOTNPXFQPWXQAY-XJOWFTPBSA-N	0	1	563.607	1.488	1	30		KDEFMN
CC[N@@H+](C)Cc1ccc2cc3c(c(O)c2c1)C([O-])=C1C(=O)[C@]2(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]2C[C@@H]1C3	ZINC000071282363	562716831	/nfs/dbraw/zinc/71/68/31/562716831.db2.gz	DYPFLOUJQLXDTB-VNZKZBMGSA-N	0	1	535.597	1.726	1	30		KDEFMN
CNC(=O)Oc1c2ccc(C[NH+]3CCC3)cc2c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000071295011	562717121	/nfs/dbraw/zinc/71/71/21/562717121.db2.gz	GCDLIMRCFYQTHK-VAVHTVFJSA-N	0	1	606.632	1.198	1	30		KDEFMN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5cc(C[NH+]6CCC6)ccc5c(F)c4C[C@H]3C[C@@H]12	ZINC000071295493	562717265	/nfs/dbraw/zinc/71/72/65/562717265.db2.gz	YNQRRDGLILQYAS-PYDSOPTGSA-N	0	1	551.571	1.619	1	30		KDEFMN
COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)cc1	ZINC000072105119	562720707	/nfs/dbraw/zinc/72/07/07/562720707.db2.gz	VNUDPWOIFKGARQ-DQEYMECFSA-N	0	1	534.569	1.747	1	30		KDEFMN
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2	ZINC000072106007	562720849	/nfs/dbraw/zinc/72/08/49/562720849.db2.gz	UTODHCBPNCOZPU-ICSRJNTNSA-N	0	1	519.693	1.997	1	30		KDEFMN
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(CCc3ccccc3)ns2)[C@H](O)[C@@H]1O	ZINC000073220423	562736279	/nfs/dbraw/zinc/73/62/79/562736279.db2.gz	FTCUJHJYUNMPKR-ZPKKHLQPSA-N	0	1	514.626	1.076	1	30		KDEFMN
C=C[C@@H]1[C@H](CC(=O)[O-])C(C(=O)OC)=CC2(CCCC2)[C@H]1O[C@]1(CO)O[C@H](CO)[C@]23OC(CCCO)=C4[NH2+]C([C@H](C)C5CCCC5)=CC4=C2CC[C@@]1(O)[C@H]3O	ZINC000085507191	291686369	/nfs/dbraw/zinc/68/63/69/291686369.db2.gz	GDGYCBVSZPUART-WLKOCGANSA-N	0	1	754.894	1.812	1	30	biogenic,in-vitro	KDEFMN
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]34OC(CCCO)=C5[NH2+]C([C@H](C)C6CCCCC6)=CC5=C3CC[C@@]2(O)[C@H]4O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507203	565131140	/nfs/dbraw/zinc/13/11/40/565131140.db2.gz	YPMNSBFHWCVHQT-GTDNYNKKSA-N	0	1	684.803	1.669	1	30	biogenic,in-vitro	KDEFMN
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]34OC(CCCO)=C5[NH2+]C([C@H](C)C6CCCC6)=CC5=C3CC[C@@]2(O)[C@H]4O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507219	565131179	/nfs/dbraw/zinc/13/11/79/565131179.db2.gz	MTVWBABVBROODD-XIPDSSGVSA-N	0	1	670.776	1.279	1	30	biogenic,in-vitro	KDEFMN
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]3(C=C4C=C([C@H](C)C5CCCCC5)[NH2+]C4=C(CCCO)O3)[C@H](O)[C@H]2O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507245	291686374	/nfs/dbraw/zinc/68/63/74/291686374.db2.gz	IIABLOUIGSKUDI-AWDRVQHGSA-N	0	1	658.765	1.135	1	30	biogenic,in-vitro	KDEFMN
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]3(C=C4C=C([C@H](C)C5CCCCC5)[NH2+]C4=C(CCCO)O3)[C@H](O)[C@]2(O)CC)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507246	291686355	/nfs/dbraw/zinc/68/63/55/291686355.db2.gz	VCUBKENQCQVVAV-IXCCAPNYSA-N	0	1	686.819	1.915	1	30	biogenic,in-vitro	KDEFMN
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]3(C=C4C=C([C@H](C)C5CCCC5)[NH2+]C4=C(CCCO)O3)[C@H](O)[C@]2(O)CC)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507265	291686363	/nfs/dbraw/zinc/68/63/63/291686363.db2.gz	GRPNFLYRZCLTGK-RHGQULSLSA-N	0	1	672.792	1.525	1	30	biogenic,in-vitro	KDEFMN
Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCO)O[C@@H]1CCCNC(N)=[NH2+])C3	ZINC000085594128	560064538	/nfs/dbraw/zinc/06/45/38/560064538.db2.gz	KXRJLAZMQSWTCA-RRQZXNHTSA-N	0	1	503.552	1.396	1	30	biogenic,in-vitro	KDEFMN
Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCO)O[C@@H]1CCCNC(N)=[NH2+])C3	ZINC000085594128	560064537	/nfs/dbraw/zinc/06/45/37/560064537.db2.gz	KXRJLAZMQSWTCA-RRQZXNHTSA-N	0	1	503.552	1.396	1	30	biogenic,in-vitro	KDEFMN
Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCO)O[C@@H]1CCCNC(N)=[NH2+])C3	ZINC000085594130	560064649	/nfs/dbraw/zinc/06/46/49/560064649.db2.gz	KXRJLAZMQSWTCA-MPCDZSKCSA-N	0	1	503.552	1.396	1	30	biogenic,in-vitro	KDEFMN
Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCO)O[C@@H]1CCCNC(N)=[NH2+])C3	ZINC000085594130	560064647	/nfs/dbraw/zinc/06/46/47/560064647.db2.gz	KXRJLAZMQSWTCA-MPCDZSKCSA-N	0	1	503.552	1.396	1	30	biogenic,in-vitro	KDEFMN
Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCCO)O[C@@H]1CCCNC(N)=[NH2+])C3	ZINC000085594140	560064576	/nfs/dbraw/zinc/06/45/76/560064576.db2.gz	GIRTXMMSPPOGRG-KYTVRQNUSA-N	0	1	517.579	1.786	1	30	biogenic,in-vitro	KDEFMN
Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCCO)O[C@@H]1CCCNC(N)=[NH2+])C3	ZINC000085594140	560064575	/nfs/dbraw/zinc/06/45/75/560064575.db2.gz	GIRTXMMSPPOGRG-KYTVRQNUSA-N	0	1	517.579	1.786	1	30	biogenic,in-vitro	KDEFMN
Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCCO)O[C@@H]1CCCNC(N)=[NH2+])C3	ZINC000085594142	560064549	/nfs/dbraw/zinc/06/45/49/560064549.db2.gz	GIRTXMMSPPOGRG-XMERXJNXSA-N	0	1	517.579	1.786	1	30	biogenic,in-vitro	KDEFMN
Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCCO)O[C@@H]1CCCNC(N)=[NH2+])C3	ZINC000085594142	560064548	/nfs/dbraw/zinc/06/45/48/560064548.db2.gz	GIRTXMMSPPOGRG-XMERXJNXSA-N	0	1	517.579	1.786	1	30	biogenic,in-vitro	KDEFMN
CN[C@H](CCO)Oc1c2cc(cc1OCO)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	ZINC000085626611	291708621	/nfs/dbraw/zinc/70/86/21/291708621.db2.gz	IAUWMRTXQDZNHA-RLWLMLJZSA-N	0	1	513.587	1.829	1	30	biogenic,in-vitro	KDEFMN
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O	ZINC000095543123	562757124	/nfs/dbraw/zinc/75/71/24/562757124.db2.gz	LMMJRHRZYGSRLK-HVRNLMOBSA-N	0	1	818.933	1.034	1	30	in-vivo	KDEFMN
Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N[C@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O	ZINC000095543124	562757115	/nfs/dbraw/zinc/75/71/15/562757115.db2.gz	LMMJRHRZYGSRLK-ITHRCTNCSA-N	0	1	818.933	1.034	1	30	in-vivo	KDEFMN
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(N3CCC3)=C(C[C@@H](C)C[C@H](OC)[C@H](OC(=O)[N-]S(=O)(=O)N3CC[NH+](C)CC3)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000095548288	562759218	/nfs/dbraw/zinc/75/92/18/562759218.db2.gz	BCBBHQGJPYELLF-TZIRXXGJSA-N	0	1	790.937	1.898	1	30		KDEFMN
C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1	ZINC000095554051	562761181	/nfs/dbraw/zinc/76/11/81/562761181.db2.gz	PSYCNOCTJXDXOM-KEQINOFFSA-N	0	1	612.687	1.954	1	30		KDEFMN
C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccoc1	ZINC000095555351	562761523	/nfs/dbraw/zinc/76/15/23/562761523.db2.gz	AIMNNAYOYMPJBT-RDPOUHODSA-N	0	1	612.687	1.954	1	30		KDEFMN
C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(N)=O	ZINC000095609540	562783833	/nfs/dbraw/zinc/78/38/33/562783833.db2.gz	JFMCGTDJGLKGIM-WDIBRZEWSA-N	0	1	825.949	1.562	1	30		KDEFMN
C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CN(C)C)Oc2cc(C#Cc3ccccc3)ccc2S1(=O)=O	ZINC000095703469	562788608	/nfs/dbraw/zinc/78/86/08/562788608.db2.gz	KMCSBKNHAKPWBY-STWLZBDKSA-N	0	1	513.660	1.875	1	30		KDEFMN
COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C4(C#N)CCN(C)CC4)cc3)NC(=O)NC1=O)C2	ZINC000096173609	562791448	/nfs/dbraw/zinc/79/14/48/562791448.db2.gz	UKTPYPTWWZETGI-MUUNZHRXSA-N	0	1	515.545	1.907	1	30		KDEFMN
CCN1CCN(c2n[nH]c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc32)CC1	ZINC000096173705	562791560	/nfs/dbraw/zinc/79/15/60/562791560.db2.gz	LMYBJFMAZJIUKQ-MUUNZHRXSA-N	0	1	527.585	1.299	1	30		KDEFMN
CCN1CCN(c2n[nH]c3cc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)ccc32)CC1	ZINC000096173706	562791505	/nfs/dbraw/zinc/79/15/05/562791505.db2.gz	ZLMBQXBPWAMCGZ-MUUNZHRXSA-N	0	1	527.585	1.299	1	30		KDEFMN
O=C(NCC#Cc1ccc2ncc(C(=O)N3CCNCC3)cc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O	ZINC000096176337	562792364	/nfs/dbraw/zinc/79/23/64/562792364.db2.gz	ZZYFYYCWAGXESG-UHFFFAOYSA-N	0	1	542.546	1.945	1	30		KDEFMN
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)c1nc2ccccc2[nH]1	ZINC000096307616	562796414	/nfs/dbraw/zinc/79/64/14/562796414.db2.gz	GWTTXLQUCWNILJ-FMYROPPKSA-N	0	1	669.743	1.953	1	30		KDEFMN
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@](C)(O)[C@H]2O[S@@](=O)O[C@@]21C	ZINC000096906604	562798809	/nfs/dbraw/zinc/79/88/09/562798809.db2.gz	IESNRUISBYDMPD-FBMSEVQVSA-N	0	1	649.800	1.479	1	30		KDEFMN
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@](C)(O)[C@H]2O[S@](=O)O[C@@]21C	ZINC000096906605	562798787	/nfs/dbraw/zinc/79/87/87/562798787.db2.gz	IESNRUISBYDMPD-HBNOIWOISA-N	0	1	649.800	1.479	1	30		KDEFMN
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@]2(C)O[C@H]2[C@]1(C)O	ZINC000096906606	562798798	/nfs/dbraw/zinc/79/87/98/562798798.db2.gz	WRYOSUGSONHVOZ-NKCVDUSVSA-N	0	1	585.735	1.883	1	30		KDEFMN
Cc1cc(O)c2c(c1)C(=O)[C@]13[C@@H]([C@H]4c5c(O)c6c(c(O)c5C(=O)[C@@H]1[C@@H]4O)C(=O)C=C(C)C6=O)[C@H](O)CC(=O)C3C2=O	ZINC000100774279	571819273	/nfs/dbraw/zinc/81/92/73/571819273.db2.gz	ZXFJPTIAJDFMNM-ZCYAVNGTSA-N	0	1	558.495	1.966	1	30	endogenous,in-man	KDEFMN
Cc1cc(O)c2c(c1)C(=O)[C@]13[C@@H]([C@H]4c5c(O)c6c(c(O)c5C(=O)[C@@H]1[C@@H]4O)C(=O)C=C(C)C6=O)[C@@H](O)CC(=O)C3C2=O	ZINC000100774280	571819261	/nfs/dbraw/zinc/81/92/61/571819261.db2.gz	ZXFJPTIAJDFMNM-OENWRQFPSA-N	0	1	558.495	1.966	1	30	endogenous,in-man	KDEFMN
Cc1cc(O)c2c(c1)C(=O)[C@@]13[C@@H]4C(=O)c5c(O)c6c(c(O)c5[C@@H]([C@H]4O)[C@@H]1[C@H](O)CC(=O)C3C2=O)C(=O)C(C)=CC6=O	ZINC000100774282	571819298	/nfs/dbraw/zinc/81/92/98/571819298.db2.gz	ZXFJPTIAJDFMNM-IFYAIFBCSA-N	0	1	558.495	1.966	1	30	endogenous,in-man	KDEFMN
Cc1cc(O)c2c(c1)C(=O)[C@@]13[C@@H]4C(=O)c5c(O)c6c(c(O)c5[C@@H]([C@H]4O)[C@@H]1[C@@H](O)CC(=O)C3C2=O)C(=O)C(C)=CC6=O	ZINC000100774284	571819252	/nfs/dbraw/zinc/81/92/52/571819252.db2.gz	ZXFJPTIAJDFMNM-UYGUJOEVSA-N	0	1	558.495	1.966	1	30	endogenous,in-man	KDEFMN
CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)C(C)C=CC3=NC(=O)O[C@@H](/C(C)=C/[C@H](C)[C@H]1O)[C@H]3OC)C2=O	ZINC000101031921	562808727	/nfs/dbraw/zinc/80/87/27/562808727.db2.gz	MDZAFBQZPJACOT-ZMLUQPSXSA-N	0	1	614.740	1.885	1	30		KDEFMN
CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O	ZINC000102922309	562813519	/nfs/dbraw/zinc/81/35/19/562813519.db2.gz	KUFRQPKVAWMTJO-BZPDEKOWSA-N	0	1	616.756	1.913	1	30		KDEFMN
CO[C@H]1/C=C\C(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O	ZINC000103235165	562818648	/nfs/dbraw/zinc/81/86/48/562818648.db2.gz	JUFKNIRBCCCVFQ-BEVICQQPSA-N	0	1	539.666	1.380	1	30		KDEFMN
CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CCC(=O)N(C)C	ZINC000103299092	562824821	/nfs/dbraw/zinc/82/48/21/562824821.db2.gz	BZLBXSSNEWRFCY-PMVMPFDFSA-N	0	1	542.637	1.330	1	30		KDEFMN
CSc1nc(N[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(N=C(C)C(C)=O)c(=O)[nH]1	ZINC000105477130	562825207	/nfs/dbraw/zinc/82/52/07/562825207.db2.gz	UDNQFLXWXYNSSF-JYMRIDQISA-N	0	1	570.577	1.081	1	30		KDEFMN
Cc1cc(O)c2c(c1)C(=O)[C@]13[C@@H]4C(=O)c5c(O)c6c(c(O)c5[C@@H]([C@@H]4O)[C@@H]1[C@@H](O)CC(=O)C3C2=O)C(=O)C(C)=CC6=O	ZINC000105564721	571843689	/nfs/dbraw/zinc/84/36/89/571843689.db2.gz	ZXFJPTIAJDFMNM-YZQVORKWSA-N	0	1	558.495	1.966	1	30	endogenous,in-man	KDEFMN
Cc1cc(O)c2c(c1)C(=O)[C@@]13[C@@H]([C@H]4c5c(O)c6c(c(O)c5C(=O)[C@@H]1[C@H]4O)C(=O)C=C(C)C6=O)[C@@H](O)CC(=O)C3C2=O	ZINC000105564725	571843778	/nfs/dbraw/zinc/84/37/78/571843778.db2.gz	ZXFJPTIAJDFMNM-WEKUMGKESA-N	0	1	558.495	1.966	1	30	endogenous,in-man	KDEFMN
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1	ZINC000112954033	562826054	/nfs/dbraw/zinc/82/60/54/562826054.db2.gz	CWDXIMHMPWZRFK-ZDUSSCGKSA-N	0	1	524.447	1.669	1	30		KDEFMN
C[C@@H]1CN2c3c(Cl)c4onc(C(=O)NCc5ccc(C#N)cc5)c4nc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1	ZINC000142444819	562834191	/nfs/dbraw/zinc/83/41/91/562834191.db2.gz	PUEQZRIIWNWIAU-SMDDFHAHSA-N	0	1	563.958	1.569	1	30		KDEFMN
C[C@@H]1CN2c3c(Cl)c4onc(C(=O)NCc5cccc(C#N)c5)c4nc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1	ZINC000142714084	562834311	/nfs/dbraw/zinc/83/43/11/562834311.db2.gz	UECHCCOEAHYSSL-SMDDFHAHSA-N	0	1	563.958	1.569	1	30		KDEFMN
CCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2F)CC1	ZINC000143378258	562834988	/nfs/dbraw/zinc/83/49/88/562834988.db2.gz	YNHOGVHHPMDFDF-MUUNZHRXSA-N	0	1	537.567	1.697	1	30		KDEFMN
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=O)NO)C2=O	ZINC000150545377	562844382	/nfs/dbraw/zinc/84/43/82/562844382.db2.gz	PSLZZCUTBGWQFS-LMZWQJSESA-N	0	1	632.755	1.933	1	30		KDEFMN
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=O)NCCO)C2=O	ZINC000150550129	562844564	/nfs/dbraw/zinc/84/45/64/562844564.db2.gz	RBKYACKSJLTYQN-JEVRCCDFSA-N	0	1	660.809	1.536	1	30		KDEFMN
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=O)NCC(N)=O)C2=O	ZINC000150565516	562844982	/nfs/dbraw/zinc/84/49/82/562844982.db2.gz	VDDMGZVNQIKUFG-HFYUIAQZSA-N	0	1	673.808	1.029	1	30		KDEFMN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)CCN1CCN(C)CC1)[C@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000169295349	562852363	/nfs/dbraw/zinc/85/23/63/562852363.db2.gz	CACRLYMNMOOPAU-ATPGOKIXSA-N	0	1	522.683	1.138	1	30		KDEFMN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](O)[C@H](OC(=O)CCN1CCN(C)CC1)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000169296413	562852452	/nfs/dbraw/zinc/85/24/52/562852452.db2.gz	DYJRDAMRXBQCME-ATPGOKIXSA-N	0	1	522.683	1.138	1	30		KDEFMN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](O)[C@H](OC(=O)CCCN1CCN(C)CC1)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000169298891	562852736	/nfs/dbraw/zinc/85/27/36/562852736.db2.gz	DBJKXJMZSASGDY-OJNHPKAKSA-N	0	1	536.710	1.528	1	30		KDEFMN
CO[C@H]1/C=C\C(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O	ZINC000169309180	562854238	/nfs/dbraw/zinc/85/42/38/562854238.db2.gz	LTZFUNSCOCWNCU-PZWOCLEYSA-N	0	1	581.703	1.951	1	30		KDEFMN
CO[C@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O	ZINC000169309285	562854291	/nfs/dbraw/zinc/85/42/91/562854291.db2.gz	AVYJSWPMUHNFLX-AKYOQAJTSA-N	0	1	641.755	1.716	1	30		KDEFMN
CCN1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4cnc(C#N)nc4)C3)nc(C(F)(F)F)n2)CC1	ZINC000169310239	562854722	/nfs/dbraw/zinc/85/47/22/562854722.db2.gz	MJKSBDOYJVJJGS-GOSISDBHSA-N	0	1	517.560	1.874	1	30		KDEFMN
CCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc32)O[C@H]1C	ZINC000169338179	562860212	/nfs/dbraw/zinc/86/02/12/562860212.db2.gz	LFINELJRANHSCF-PLQFNNTQSA-N	0	1	519.647	1.753	1	30		KDEFMN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)CCCN1CCN(C)CC1)[C@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000169350959	562862940	/nfs/dbraw/zinc/86/29/40/562862940.db2.gz	PAYHDZDDAHVPDU-OJNHPKAKSA-N	0	1	536.710	1.528	1	30		KDEFMN
CCN1CCN([C@@H](N=O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1	ZINC000169694515	562865289	/nfs/dbraw/zinc/86/52/89/562865289.db2.gz	VDOWSKDQCMQOCN-UFHPHHKVSA-N	0	1	530.585	1.683	1	30		KDEFMN
CCN1CCN([C@H](N=O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1	ZINC000169694516	562865341	/nfs/dbraw/zinc/86/53/41/562865341.db2.gz	VDOWSKDQCMQOCN-RBJSKKJNSA-N	0	1	530.585	1.683	1	30		KDEFMN
CCN1CCN([C@@H](N=O)c2cncc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)c2)CC1	ZINC000169694525	562865385	/nfs/dbraw/zinc/86/53/85/562865385.db2.gz	WBNUPTOIIQAHFH-YIXXDRMTSA-N	0	1	531.573	1.078	1	30		KDEFMN
CCN1CCN([C@H](N=O)c2cncc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)c2)CC1	ZINC000169694526	562865417	/nfs/dbraw/zinc/86/54/17/562865417.db2.gz	WBNUPTOIIQAHFH-WNCULLNHSA-N	0	1	531.573	1.078	1	30		KDEFMN
CCN1CCN([C@@H](N=O)c2ccc(C#C[C@]3(CN4CCc5cc(OC)ccc5C4=O)NC(=O)NC3=O)cc2)CC1	ZINC000169694559	562865429	/nfs/dbraw/zinc/86/54/29/562865429.db2.gz	RJETXMQQQFDNJK-VAVYLYDRSA-N	0	1	544.612	1.726	1	30		KDEFMN
CCN1CCN([C@H](N=O)c2ccc(C#C[C@]3(CN4CCc5cc(OC)ccc5C4=O)NC(=O)NC3=O)cc2)CC1	ZINC000169694560	562865434	/nfs/dbraw/zinc/86/54/34/562865434.db2.gz	RJETXMQQQFDNJK-ABYGYWHVSA-N	0	1	544.612	1.726	1	30		KDEFMN
COc1cc(C#Cc2cn(C3CN(C(=O)/C=C/CN4CCC(O)CC4)C3)c3ncnc(N)c23)cc(OC)c1	ZINC000222812937	562879954	/nfs/dbraw/zinc/87/99/54/562879954.db2.gz	KLJNJQGYEHAOQH-ONEGZZNKSA-N	0	1	516.602	1.827	1	30		KDEFMN
CNC(=O)[C@@H](C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(NCCCCCN3CCOCC3)cc2)cc1	ZINC000225149863	562880769	/nfs/dbraw/zinc/88/07/69/562880769.db2.gz	AHGBPPGABCCFEY-DEOSSOPVSA-N	0	1	511.623	1.960	1	30		KDEFMN
CNC(=O)[C@H](C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(NCCCCCN3CCOCC3)cc2)cc1	ZINC000225149900	562880798	/nfs/dbraw/zinc/88/07/98/562880798.db2.gz	AHGBPPGABCCFEY-XMMPIXPASA-N	0	1	511.623	1.960	1	30		KDEFMN
Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3C#CCCO)CC2)cn1	ZINC000299823961	562883175	/nfs/dbraw/zinc/88/31/75/562883175.db2.gz	AAYMCJNHVXSVMI-UHFFFAOYSA-N	0	1	553.485	1.616	1	30		KDEFMN
COCC#Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cnc1N1CCN(S(=O)(=O)c2ccc(N)nc2)CC1	ZINC000299825834	562883689	/nfs/dbraw/zinc/88/36/89/562883689.db2.gz	GBXLKJZAFUNCAL-UHFFFAOYSA-N	0	1	553.485	1.880	1	30		KDEFMN
Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3C#CCO)CC2)cn1	ZINC000299825844	562883687	/nfs/dbraw/zinc/88/36/87/562883687.db2.gz	GFIZSHIZDGXOOZ-UHFFFAOYSA-N	0	1	539.458	1.226	1	30		KDEFMN
NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12	ZINC000299833647	562886237	/nfs/dbraw/zinc/88/62/37/562886237.db2.gz	HZAMVGCSGRMXFV-ABYARXGNSA-N	0	1	655.781	1.580	1	30		KDEFMN
CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](O)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O	ZINC000299853456	562891160	/nfs/dbraw/zinc/89/11/60/562891160.db2.gz	KOSOPKYEEDRVSD-XMBVWQFMSA-N	0	1	602.729	1.259	1	30		KDEFMN
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](O)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000299854367	562891374	/nfs/dbraw/zinc/89/13/74/562891374.db2.gz	XHDVGFMTDZHEFC-KWBXMQLWSA-N	0	1	602.729	1.259	1	30		KDEFMN
CC(=O)N[C@@H](CCCON=Cc1c[nH]c(=O)c(C#N)c1Nc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(N)=O	ZINC000299871884	562895799	/nfs/dbraw/zinc/89/57/99/562895799.db2.gz	ZJIOJKXJNPLGIE-HFFYJQMTSA-N	0	1	780.884	1.017	1	30		KDEFMN
CCC[N@H+]1CC[C@@]2(C)CNc3c(O)c4c(c(F)c3[C@@H]12)C[C@H]1C[C@H]2[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473166236	562903019	/nfs/dbraw/zinc/90/30/19/562903019.db2.gz	FHDOGPWXZSOWQP-JYTVDDDZSA-N	0	1	584.645	1.848	1	30		KDEFMN
CCC[N@@H+]1CC[C@@]2(C)CNc3c(O)c4c(c(F)c3[C@@H]12)C[C@H]1C[C@H]2[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473166236	562903018	/nfs/dbraw/zinc/90/30/18/562903018.db2.gz	FHDOGPWXZSOWQP-JYTVDDDZSA-N	0	1	584.645	1.848	1	30		KDEFMN
CC[N@H+]1CC[C@H]2CNc3c(O)c4c(c(F)c3[C@H]21)C[C@H]1C[C@H]2[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473170101	562903202	/nfs/dbraw/zinc/90/32/02/562903202.db2.gz	PZUHYXQAMPXLEU-GFXBZGKSSA-N	0	1	556.591	1.068	1	30		KDEFMN
CC[N@@H+]1CC[C@H]2CNc3c(O)c4c(c(F)c3[C@H]21)C[C@H]1C[C@H]2[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473170101	562903201	/nfs/dbraw/zinc/90/32/01/562903201.db2.gz	PZUHYXQAMPXLEU-GFXBZGKSSA-N	0	1	556.591	1.068	1	30		KDEFMN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](C[C@@H]2CCC[N@H+]21)CN5	ZINC000473171851	562903276	/nfs/dbraw/zinc/90/32/76/562903276.db2.gz	WCOBLTXDGKOEKK-JJZNZXLCSA-N	0	1	634.608	1.970	1	30		KDEFMN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](C[C@@H]2CCC[N@@H+]21)CN5	ZINC000473171851	562903275	/nfs/dbraw/zinc/90/32/75/562903275.db2.gz	WCOBLTXDGKOEKK-JJZNZXLCSA-N	0	1	634.608	1.970	1	30		KDEFMN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](C[C@H]2CCC[N@H+]21)CN5	ZINC000473171857	562903263	/nfs/dbraw/zinc/90/32/63/562903263.db2.gz	WCOBLTXDGKOEKK-XWRGMHRNSA-N	0	1	634.608	1.970	1	30		KDEFMN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](C[C@H]2CCC[N@@H+]21)CN5	ZINC000473171857	562903262	/nfs/dbraw/zinc/90/32/62/562903262.db2.gz	WCOBLTXDGKOEKK-XWRGMHRNSA-N	0	1	634.608	1.970	1	30		KDEFMN
O=c1c(C=N[N-]c2nc(N3CCOCC3)c3c([nH+]2)CCS(=O)(=O)C3)coc2ccc([N+](=O)[O-])cc12	ZINC000653873364	562916510	/nfs/dbraw/zinc/91/65/10/562916510.db2.gz	IWTPAAPOYCHBQD-LSHDLFTRSA-N	0	1	500.493	1.245	1	30		KDEFMN
COc1ccc(C#Cc2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)O3)cc1	ZINC000061922329	562703368	/nfs/dbraw/zinc/70/33/68/562703368.db2.gz	XVRMTERAUXOCST-FHAGJXEFSA-N	0	1	508.619	1.730	3	30		KDEFMN
C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)Oc2cc(C#Cc3ccccc3)ccc2S1(=O)=O	ZINC000061922771	562703384	/nfs/dbraw/zinc/70/33/84/562703384.db2.gz	KMCSBKNHAKPWBY-DNRQZRRGSA-N	0	1	513.660	1.875	3	30		KDEFMN
COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(C#CCN(C)C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)c1	ZINC000095569906	562767755	/nfs/dbraw/zinc/76/77/55/562767755.db2.gz	PFCSGZNTMIIGGP-FHAGJXEFSA-N	0	1	544.674	1.544	3	30		KDEFMN
COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C#CCN(C)C)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1	ZINC000095602379	562780045	/nfs/dbraw/zinc/78/00/45/562780045.db2.gz	QIXMBBSXTLNJAJ-UZINWLIJSA-N	0	1	579.741	1.698	3	30		KDEFMN
Cc1cc(O)c2c(c1)C(=O)[C@@]13[C@H]4C(=O)C5C(=O)c6c(O)cc(C)cc6C(=O)[C@@]56[C@@H](C(=O)C1C2=O)[C@@H](O)[C@@H]3[C@H]6[C@@H]4O	ZINC000102472321	562813236	/nfs/dbraw/zinc/81/32/36/562813236.db2.gz	QFDPVUTXKUGISP-PUTAFCBNSA-N	0	1	542.496	1.698	3	30		KDEFMN