smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
OCN(CC(F)(F)F)c1nc(N(CO)CC(F)(F)F)nc(N(CO)CC(F)(F)F)n1	ZINC000001535904	562920556	/nfs/dbraw/zinc/92/05/56/562920556.db2.gz	FEBXWZBUKABMBA-UHFFFAOYSA-N	0	0	462.273	0.827	1	30		JCEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)NCCO)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000003777035	562927718	/nfs/dbraw/zinc/92/77/18/562927718.db2.gz	WKYLFWLYTYQIHI-LKMRROBQSA-N	0	0	455.548	0.675	1	30		JCEFRN
C[C@]([N-]C(=O)C(F)(F)F)(C(=O)N1CC[C@H]1C(=O)N[C@H](C=O)CCCNC(N)=[NH2+])c1ccccc1	ZINC000003801151	562928470	/nfs/dbraw/zinc/92/84/70/562928470.db2.gz	UIIYOBHYKYXEHD-AUSJPIAWSA-N	0	0	484.479	0.128	1	30		JCEFRN
CC[C@]([N-]C(=O)C(F)(F)F)(C(=O)N1CC[C@H]1C(=O)N[C@H](C=O)CCCNC(N)=[NH2+])c1ccccc1	ZINC000003801153	562928534	/nfs/dbraw/zinc/92/85/34/562928534.db2.gz	JENYGWQXHGTKSF-CKJXQJPGSA-N	0	0	498.506	0.518	1	30		JCEFRN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C([n+]3ccc(C)c(C)c3)CC[C@H]12)c1csc(N)n1	ZINC000003917899	562929753	/nfs/dbraw/zinc/92/97/53/562929753.db2.gz	QIJCYZDPNHDONJ-ZYLYIYKGSA-O	0	0	471.519	0.423	1	30		JCEFRN
CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)C(=O)[O-]	ZINC000003922113	562929862	/nfs/dbraw/zinc/92/98/62/562929862.db2.gz	PCFMKLVXKKAJSV-FJIDUMEYSA-N	0	0	498.671	0.434	1	30		JCEFRN
CN(C)C(=O)N1CCN(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)[C@@H](C(=O)NO)C1	ZINC000003928694	562930001	/nfs/dbraw/zinc/93/00/01/562930001.db2.gz	ZGTUJWFPJXGONO-QGZVFWFLSA-N	0	0	455.512	0.333	1	30		JCEFRN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C([n+]3cccc4c3CCC4)CC[C@H]12)c1csc(N)n1	ZINC000003934013	562930176	/nfs/dbraw/zinc/93/01/76/562930176.db2.gz	YURGKBAMFRJGII-YZSOYLRASA-O	0	0	483.530	0.295	1	30		JCEFRN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C([n+]3cccc4c3CCCC4)CC[C@H]12)c1csc(N)n1	ZINC000003934014	562930185	/nfs/dbraw/zinc/93/01/85/562930185.db2.gz	FWBRNOCEUMZAOF-PNXYGGRASA-O	0	0	497.557	0.685	1	30		JCEFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(C(=O)c5ccc[n+](CC(N)=O)c5)c4s3)[C@H](C)[C@H]12	ZINC000003943586	562930399	/nfs/dbraw/zinc/93/03/99/562930399.db2.gz	LZKPUSJSJVEXAW-WDXSGGTDSA-O	0	0	496.525	0.053	1	30	investigational	JCEFRN
COC(=O)c1c(C)c2c(cc1OC)cc1c(c2O)C(=O)[C@]2(OC)C(=O)C=C(OC)C(=O)[C@]2(O)C1=O	ZINC000004654712	560199135	/nfs/dbraw/zinc/19/91/35/560199135.db2.gz	CCDBRFCICQZPPE-DNQXCXABSA-N	0	0	484.413	0.826	1	30	in-vitro	JCEFRN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C([n+]3cc(C)ccc3C)CC[C@H]12)c1csc(N)n1	ZINC000004769832	562933719	/nfs/dbraw/zinc/93/37/19/562933719.db2.gz	IQARUVCWQIIPGJ-ZYLYIYKGSA-O	0	0	471.519	0.423	1	30		JCEFRN
C=CCn1c2c(nc(N)[nH]c2=O)n([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1=S	ZINC000004770517	562933689	/nfs/dbraw/zinc/93/36/89/562933689.db2.gz	BPLMLDABXFMOKW-LSCFUAHRSA-N	0	0	481.487	0.348	1	30		JCEFRN
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=CNNc1nc(=O)c2ccccc2[nH]1)OC(C)=O	ZINC000005543386	562934090	/nfs/dbraw/zinc/93/40/90/562934090.db2.gz	FENOOCYBEBBYIR-GFPLQQKHSA-N	0	0	476.442	0.679	1	30		JCEFRN
Cn1c2ccccc2s/c1=N/N=C(/CNCCO)[C@@H](O)[C@@H]1O[C@@H](c2ccccc2)OC[C@H]1O	ZINC000005582871	562934413	/nfs/dbraw/zinc/93/44/13/562934413.db2.gz	INJONYGWAQEJJC-MIDQNXHYSA-N	0	0	472.567	0.914	1	30		JCEFRN
Cn1c2ccccc2s/c1=N/N=C(/CNCCO)[C@@H](O)[C@@H]1O[C@H](c2ccccc2)OC[C@H]1O	ZINC000005582872	562934397	/nfs/dbraw/zinc/93/43/97/562934397.db2.gz	INJONYGWAQEJJC-ZLKKQDAISA-N	0	0	472.567	0.914	1	30		JCEFRN
CC(=O)c1cccc(NC(=O)C(NNC(=S)NN)=C2C(=O)Nc3ccccc3[S@]2=O)c1	ZINC000005834639	562935237	/nfs/dbraw/zinc/93/52/37/562935237.db2.gz	WVYWHZLYGILTDO-QNUWDSJHSA-N	0	0	458.525	0.650	1	30		JCEFRN
CC(=O)c1cccc(NC(=O)C(NNC(=S)NN)=C2C(=O)Nc3ccccc3[S@]2=O)c1	ZINC000005834646	562935250	/nfs/dbraw/zinc/93/52/50/562935250.db2.gz	WVYWHZLYGILTDO-SVBPTTGNSA-N	0	0	458.525	0.650	1	30		JCEFRN
CC(=O)OC[C@@H]1O[C@H](C/C=N\O[C@@H](C)c2cn([C@H]3COC[C@H]3O)nn2)C=C[C@@H]1OC(C)=O	ZINC000008035659	562938779	/nfs/dbraw/zinc/93/87/79/562938779.db2.gz	XNUYSHSCXJCTSE-HDQPAIPSSA-N	0	0	452.464	0.482	1	30		JCEFRN
Nc1nc(NN=Cc2cc(Br)cs2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000012405502	562959978	/nfs/dbraw/zinc/95/99/78/562959978.db2.gz	HYZPDVHGNVAHPU-NBKQMZLVSA-N	0	0	470.309	0.290	1	30		JCEFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#Cc2ccc(C(F)(F)F)cc2)nc3N)[C@H](O)[C@@H]1O	ZINC000012405826	562960038	/nfs/dbraw/zinc/96/00/38/562960038.db2.gz	XUGAOLISVOOLRS-KSVNGYGVSA-N	0	0	476.415	0.582	1	30		JCEFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#Cc2cccc4ccccc24)nc3N)[C@H](O)[C@@H]1O	ZINC000012405836	562960036	/nfs/dbraw/zinc/96/00/36/562960036.db2.gz	LSPIHDRNXJOIAM-CMCWBKRRSA-N	0	0	458.478	0.717	1	30		JCEFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#CCCCc2ccccc2)nc3N)[C@H](O)[C@@H]1O	ZINC000012405839	562960021	/nfs/dbraw/zinc/96/00/21/562960021.db2.gz	HJEMREITHZKJMZ-QPXQOZNCSA-N	0	0	450.499	0.538	1	30		JCEFRN
Nc1nc(N=NC=CCc2ccccc2[N+](=O)[O-])nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000012405891	562960030	/nfs/dbraw/zinc/96/00/30/562960030.db2.gz	OQHQDJKKAVBZKY-VWSCUNPCSA-N	0	0	456.419	0.039	1	30		JCEFRN
Nc1nc(N=NC=CCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000012405892	562960035	/nfs/dbraw/zinc/96/00/35/562960035.db2.gz	FDGIAKQQVTWQDR-BKVNXYFSSA-N	0	0	456.419	0.039	1	30		JCEFRN
CN(C)c1ccc(CC=CN=Nc2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(N)n2)cc1	ZINC000012405893	562960045	/nfs/dbraw/zinc/96/00/45/562960045.db2.gz	XFOPXTLHEKPYTC-NOJUBVIYSA-N	0	0	454.491	0.197	1	30		JCEFRN
NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(C(=O)NCCc4c[nH]cn4)cc32)cc1	ZINC000013470461	562965296	/nfs/dbraw/zinc/96/52/96/562965296.db2.gz	CQSUILWVYSOEJC-UHFFFAOYSA-N	0	0	453.484	0.798	1	30	in-vitro	JCEFRN
CCOC(=O)CCCOc1ccc(S(=O)(=O)N2Cc3nccnc3C[C@@H]2C(=O)NO)cc1	ZINC000013472402	562965945	/nfs/dbraw/zinc/96/59/45/562965945.db2.gz	VMPIOJBJNAOZCQ-GOSISDBHSA-N	0	0	464.500	0.820	1	30		JCEFRN
Cc1cc(OC[C@@H](O)CON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1	ZINC000013489459	562968792	/nfs/dbraw/zinc/96/87/92/562968792.db2.gz	YVTCTFXAJWGFNX-CYBMUJFWSA-N	0	0	473.529	0.111	1	30		JCEFRN
Cc1cc(OC[C@H](O)CON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1	ZINC000013489460	562968713	/nfs/dbraw/zinc/96/87/13/562968713.db2.gz	YVTCTFXAJWGFNX-ZDUSSCGKSA-N	0	0	473.529	0.111	1	30		JCEFRN
COc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1	ZINC000013489466	562968737	/nfs/dbraw/zinc/96/87/37/562968737.db2.gz	DHSRDOQTUZDZAQ-UHFFFAOYSA-N	0	0	473.529	0.840	1	30		JCEFRN
CS(=O)(=O)c1ccccc1S(=O)(=O)Oc1cc(CO)cc(OCC2(CON=C(N)N)CC2)c1	ZINC000013489469	562968733	/nfs/dbraw/zinc/96/87/33/562968733.db2.gz	UZYYNOIVDJKGCG-UHFFFAOYSA-N	0	0	499.567	0.714	1	30		JCEFRN
CC(C)C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]([NH3+])CS)CC1)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000013490184	562969201	/nfs/dbraw/zinc/96/92/01/562969201.db2.gz	ZORLZQLLRSELQH-WDSOQIARSA-N	0	0	492.642	0.924	1	30		JCEFRN
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)c1ccc(Cl)cc1)C(N)=O	ZINC000013586830	562976794	/nfs/dbraw/zinc/97/67/94/562976794.db2.gz	SUZUTCMTCHPOQX-GJZGRUSLSA-N	0	0	469.930	0.331	1	30		JCEFRN
CSc1ccc(C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)C(N)=O)cc1	ZINC000013586836	562976812	/nfs/dbraw/zinc/97/68/12/562976812.db2.gz	SYLBDRSSIIBAIV-HOTGVXAUSA-N	0	0	481.579	0.399	1	30		JCEFRN
O=C(NO)[C@H]1CN(C(=O)N2CCOCC2)CCN1S(=O)(=O)N1CC=C(c2ccc(F)cc2)CC1	ZINC000013587233	562976984	/nfs/dbraw/zinc/97/69/84/562976984.db2.gz	GGFKIIWUVMOESL-LJQANCHMSA-N	0	0	497.549	0.103	1	30		JCEFRN
CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCN(c2ncccn2)CC1)[C@H](F)C(=O)NO	ZINC000013587667	562977259	/nfs/dbraw/zinc/97/72/59/562977259.db2.gz	XGMWNMUYMUMZRF-IKGGRYGDSA-N	0	0	450.515	0.766	1	30		JCEFRN
C=C1CC[C@@]2(O)[C@]3(O[C@@]4(O)C[C@]2(C)C(=O)[C@H](OC(=O)c2ccc[nH]2)[C@](O)(C(C)C)[C@@]4(C)C3=O)[C@@H]1O	ZINC000013589980	562978179	/nfs/dbraw/zinc/97/81/79/562978179.db2.gz	KGHMNQAMFRXYRU-AVHPQMCVSA-N	0	0	489.521	0.395	1	30		JCEFRN
CC(=O)N(C)[C@@H](CCCNC(N)=[NH2+])C(=O)NCC1=C[C@H](CC(=O)[O-])C(=O)N(c2ccccc2)CC1	ZINC000013728473	562985059	/nfs/dbraw/zinc/98/50/59/562985059.db2.gz	YMJJVQCDYGYSKX-QUCCMNQESA-N	0	0	486.573	0.457	1	30		JCEFRN
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)NCC(N)=O	ZINC000013731968	562985355	/nfs/dbraw/zinc/98/53/55/562985355.db2.gz	KTZJMBYPSLCTCO-SQNIBIBYSA-N	0	0	466.604	0.421	1	30		JCEFRN
C=C1c2cccc(O)c2C(=O)[C@]2(Cl)C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]12	ZINC000013736663	562985950	/nfs/dbraw/zinc/98/59/50/562985950.db2.gz	YFBUKDCTMVDVKE-NYTGWIBTSA-N	0	0	460.870	0.326	1	30		JCEFRN
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3cc4c(cc32)OCCO4)C1=O	ZINC000013740609	562986877	/nfs/dbraw/zinc/98/68/77/562986877.db2.gz	QZRADZQCTKBSSH-KUDIEGTJSA-N	0	0	450.403	0.876	1	30		JCEFRN
CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3cc4c(cc32)OCCO4)C1=O	ZINC000013740610	562986827	/nfs/dbraw/zinc/98/68/27/562986827.db2.gz	QZRADZQCTKBSSH-JBSURENYSA-N	0	0	450.403	0.876	1	30		JCEFRN
C[C@]([N-]C(=O)C(F)(F)F)(C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(N)=[NH2+])c1ccccc1	ZINC000013744132	562987822	/nfs/dbraw/zinc/98/78/22/562987822.db2.gz	XPDGNWQVRJQDGM-CKJXQJPGSA-N	0	0	498.506	0.309	1	30		JCEFRN
CSCC[C@H](NC(=O)/C(=C\c1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)C(=O)[O-]	ZINC000013745447	562988016	/nfs/dbraw/zinc/98/80/16/562988016.db2.gz	INBYZOYLFRCLNU-QTXIGLAMSA-N	0	0	496.655	0.864	1	30		JCEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](O)[C@@H](OC(=O)NCCO)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000013756847	562988716	/nfs/dbraw/zinc/98/87/16/562988716.db2.gz	SRQJIEARDGHGOI-LKMRROBQSA-N	0	0	455.548	0.675	1	30		JCEFRN
CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)C(=O)[O-]	ZINC000013762268	562990302	/nfs/dbraw/zinc/99/03/02/562990302.db2.gz	NHDVOTPEQDOTMB-VJANTYMQSA-N	0	0	480.631	0.871	1	30		JCEFRN
CS(=O)(=O)N[C@H](CS(=O)(=O)Cc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1	ZINC000013780269	562991782	/nfs/dbraw/zinc/99/17/82/562991782.db2.gz	KZFZIXVKSRQGOA-RBUKOAKNSA-N	0	0	452.554	0.446	1	30		JCEFRN
CC1(C)[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Br)cc2)CCCS1(=O)=O	ZINC000013801758	562994224	/nfs/dbraw/zinc/99/42/24/562994224.db2.gz	RMKNDVDQYWXAON-LBPRGKRZSA-N	0	0	455.352	0.911	1	30		JCEFRN
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NO)C(C)(C)C	ZINC000013802345	562994446	/nfs/dbraw/zinc/99/44/46/562994446.db2.gz	XWRQKKZZTBPBOK-IXDOHACOSA-N	0	0	470.592	0.778	1	30		JCEFRN
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccccc1C#N)C(=O)NO)C(C)(C)C	ZINC000013802349	562994385	/nfs/dbraw/zinc/99/43/85/562994385.db2.gz	VBARQQWZLRKFQP-BPQIPLTHSA-N	0	0	495.602	0.650	1	30		JCEFRN
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NO)C(C)(C)C	ZINC000013802353	562994435	/nfs/dbraw/zinc/99/44/35/562994435.db2.gz	VUYQZDVGRNXFIP-VHDGCEQUSA-N	0	0	476.621	0.840	1	30		JCEFRN
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccnc1)C(=O)NO)C(C)(C)C	ZINC000013802355	562994439	/nfs/dbraw/zinc/99/44/39/562994439.db2.gz	AHPHIZBOHKHKMK-OWCLPIDISA-N	0	0	471.580	0.173	1	30		JCEFRN
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)CCc1ccncc1)C(=O)NO)C(C)(C)C	ZINC000013802368	562994418	/nfs/dbraw/zinc/99/44/18/562994418.db2.gz	KWTUEDAYOTUMEG-FGTMMUONSA-N	0	0	499.634	0.357	1	30		JCEFRN
Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@@H](CCCCNC(N)=[NH2+])C2)C(=O)[O-])c(C)c1	ZINC000013803546	562994761	/nfs/dbraw/zinc/99/47/61/562994761.db2.gz	ONXOUPOQMPFEEV-RDJZCZTQSA-N	0	0	496.590	0.048	1	30		JCEFRN
Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@H](CCCCNC(N)=[NH2+])C2)C(=O)[O-])c(C)c1	ZINC000013803548	562994746	/nfs/dbraw/zinc/99/47/46/562994746.db2.gz	ONXOUPOQMPFEEV-WBVHZDCISA-N	0	0	496.590	0.048	1	30		JCEFRN
Cc1cc(C)[n+](CC(=O)Nc2ccc(S(=O)(=O)[N-]c3nnc(S(N)(=O)=O)s3)cc2)c(C)c1	ZINC000013804400	562994863	/nfs/dbraw/zinc/99/48/63/562994863.db2.gz	QAYAKBOPHPQBCX-UHFFFAOYSA-O	0	0	497.604	0.838	1	30		JCEFRN
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)[C@@H](C(=O)NO)C2)cc1	ZINC000013804592	562994933	/nfs/dbraw/zinc/99/49/33/562994933.db2.gz	VUANPBMJTLCNSC-GOSISDBHSA-N	0	0	485.540	0.273	1	30		JCEFRN
COc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccnc3)C[C@@H]2C(=O)NO)cc1	ZINC000013804603	562994962	/nfs/dbraw/zinc/99/49/62/562994962.db2.gz	JDOCJRYXQAWUOO-QGZVFWFLSA-N	0	0	450.473	0.607	1	30		JCEFRN
COc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccnc3)C[C@H]2C(=O)NO)cc1	ZINC000013804606	562994898	/nfs/dbraw/zinc/99/48/98/562994898.db2.gz	JDOCJRYXQAWUOO-KRWDZBQOSA-N	0	0	450.473	0.607	1	30		JCEFRN
COc1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccccc3)C[C@@H]2C(=O)NO)cc1	ZINC000013804704	562994902	/nfs/dbraw/zinc/99/49/02/562994902.db2.gz	DEZZFUOGAFLCST-GOSISDBHSA-N	0	0	464.569	0.950	1	30		JCEFRN
COc1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccccc3)C[C@H]2C(=O)NO)cc1	ZINC000013804707	562994976	/nfs/dbraw/zinc/99/49/76/562994976.db2.gz	DEZZFUOGAFLCST-SFHVURJKSA-N	0	0	464.569	0.950	1	30		JCEFRN
COc1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3ccccc3)C[C@@H]2C(=O)NO)cc1	ZINC000013804713	562994939	/nfs/dbraw/zinc/99/49/39/562994939.db2.gz	DYVJPNSKJGHBKT-LJQANCHMSA-N	0	0	462.528	0.828	1	30		JCEFRN
COc1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3ccccc3)C[C@H]2C(=O)NO)cc1	ZINC000013804716	562994965	/nfs/dbraw/zinc/99/49/65/562994965.db2.gz	DYVJPNSKJGHBKT-IBGZPJMESA-N	0	0	462.528	0.828	1	30		JCEFRN
COc1ccc(S(=O)(=O)N2Cc3ccccc3N(S(C)(=O)=O)C[C@@H]2C(=O)NO)cc1	ZINC000013818587	562996974	/nfs/dbraw/zinc/99/69/74/562996974.db2.gz	ZMVFZGHWXXXQJL-QGZVFWFLSA-N	0	0	455.514	0.540	1	30		JCEFRN
CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(S(C)(=O)=O)C[C@@H]2C(=O)NO)cc1	ZINC000013818614	562997003	/nfs/dbraw/zinc/99/70/03/562997003.db2.gz	DWAPKTBJQHYHER-HXUWFJFHSA-N	0	0	493.563	0.933	1	30		JCEFRN
CS(=O)(=O)N[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1	ZINC000013835723	563001430	/nfs/dbraw/zinc/00/14/30/563001430.db2.gz	DZVJLUYVLJYLGY-BLLLJJGKSA-N	0	0	456.502	0.060	1	30		JCEFRN
COc1ccc(S(=O)(=O)N2C[C@@H](N(Cc3cccnc3)S(C)(=O)=O)C[C@@H]2C(=O)NO)cc1	ZINC000013835725	563001395	/nfs/dbraw/zinc/00/13/95/563001395.db2.gz	YNSHKUPPIHHCNP-MAUKXSAKSA-N	0	0	484.556	0.189	1	30		JCEFRN
COc1ccc(S(=O)(=O)N[C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OC)cc3)C2)cc1	ZINC000013835727	563001405	/nfs/dbraw/zinc/00/14/05/563001405.db2.gz	LKSVLIAQUIGTTF-SCLBCKFNSA-N	0	0	485.540	0.319	1	30		JCEFRN
CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCS(=O)(=O)CC3)C[C@@H]2C(=O)NO)cc1	ZINC000013835750	563001375	/nfs/dbraw/zinc/00/13/75/563001375.db2.gz	HPIJZAVGIHKGTA-MAUKXSAKSA-N	0	0	475.589	0.233	1	30		JCEFRN
CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCCS3(=O)=O)C[C@@H]2C(=O)NO)cc1	ZINC000013835756	563001440	/nfs/dbraw/zinc/00/14/40/563001440.db2.gz	VXVNMUQIRGITQV-WMLDXEAASA-N	0	0	461.562	0.538	1	30		JCEFRN
CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1	ZINC000013835760	563001371	/nfs/dbraw/zinc/00/13/71/563001371.db2.gz	TWPPWHMOPIWZMY-XJKSGUPXSA-N	0	0	454.505	0.397	1	30		JCEFRN
CC(C)COc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1	ZINC000013835761	563001543	/nfs/dbraw/zinc/00/15/43/563001543.db2.gz	JAKYATQFPKVBNE-XJKSGUPXSA-N	0	0	454.505	0.252	1	30		JCEFRN
CN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(Oc4ccncc4)cc3)C2)C1=O	ZINC000013835764	563001493	/nfs/dbraw/zinc/00/14/93/563001493.db2.gz	REJAGHRLIZEVSB-SUMWQHHRSA-N	0	0	475.483	0.405	1	30		JCEFRN
CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)N[C@@H](SC)C3=O)C[C@@H]2C(=O)NO)cc1	ZINC000013835765	563001485	/nfs/dbraw/zinc/00/14/85/563001485.db2.gz	NACPMNMCCDZXLH-MJEQTWJJSA-N	0	0	486.572	0.743	1	30		JCEFRN
CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)N[C@H](SC)C3=O)C[C@@H]2C(=O)NO)cc1	ZINC000013835766	563001480	/nfs/dbraw/zinc/00/14/80/563001480.db2.gz	NACPMNMCCDZXLH-XGWLTEMNSA-N	0	0	486.572	0.743	1	30		JCEFRN
CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)NC(C)(C)C3=O)C[C@@H]2C(=O)NO)cc1	ZINC000013835767	563001514	/nfs/dbraw/zinc/00/15/14/563001514.db2.gz	QGTWMCXPSZIGIN-XJKSGUPXSA-N	0	0	468.532	0.833	1	30		JCEFRN
C=CCN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCC)cc3)C2)C1=O	ZINC000013835768	563001507	/nfs/dbraw/zinc/00/15/07/563001507.db2.gz	YCKAPRALLQTAKS-WMLDXEAASA-N	0	0	466.516	0.563	1	30		JCEFRN
C=CCN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCCC)cc3)C2)C1=O	ZINC000013835769	563001449	/nfs/dbraw/zinc/00/14/49/563001449.db2.gz	YBPDYJXZXAPGSU-MAUKXSAKSA-N	0	0	480.543	0.953	1	30		JCEFRN
CCCN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCOC)cc3)C2)C1=O	ZINC000013835772	563001455	/nfs/dbraw/zinc/00/14/55/563001455.db2.gz	HKQQBEWUPLWAAA-WMLDXEAASA-N	0	0	484.531	0.023	1	30		JCEFRN
CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CCCNC(N)=[NH2+])[C@H]2C(=O)[O-])CC1)C(C)C	ZINC000013860504	563002190	/nfs/dbraw/zinc/00/21/90/563002190.db2.gz	HJGSVTBWNGCVCA-CABCVRRESA-N	0	0	468.555	0.506	1	30		JCEFRN
CNC(=O)[C@@H]1CSc2ccccc2NC(=O)CO[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1	ZINC000013863578	563003466	/nfs/dbraw/zinc/00/34/66/563003466.db2.gz	ZYKFUWMGGKBBNJ-IFIJOSMWSA-N	0	0	452.533	0.515	1	30		JCEFRN
CNC(=O)CNC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1	ZINC000013863588	563003441	/nfs/dbraw/zinc/00/34/41/563003441.db2.gz	HFAGTNGCAZYYLZ-OTWHNJEPSA-N	0	0	462.547	0.533	1	30	in-vitro	JCEFRN
CN1[C@@H](C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(N3CCOCC3)ccc2S1(=O)=O	ZINC000013864477	563003919	/nfs/dbraw/zinc/00/39/19/563003919.db2.gz	CONIWPMBHVSSRT-PZJWPPBQSA-N	0	0	457.552	0.995	1	30		JCEFRN
CN1[C@H](C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(N3CCOCC3)ccc2S1(=O)=O	ZINC000013864478	563003979	/nfs/dbraw/zinc/00/39/79/563003979.db2.gz	CONIWPMBHVSSRT-FPOVZHCZSA-N	0	0	457.552	0.995	1	30		JCEFRN
CC(=O)OC[C@@]12C[C@@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000014692948	560100806	/nfs/dbraw/zinc/10/08/06/560100806.db2.gz	MLDQZNYFEGLVAS-NWLCXAKZSA-N	0	0	482.526	0.808	1	30	endogenous,in-man	JCEFRN
CC(=O)OC[C@]12C[C@@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000014692950	560100812	/nfs/dbraw/zinc/10/08/12/560100812.db2.gz	MLDQZNYFEGLVAS-ICTRTDMXSA-N	0	0	482.526	0.808	1	30	endogenous,in-man	JCEFRN
CC(=O)OC[C@@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000014692952	560100834	/nfs/dbraw/zinc/10/08/34/560100834.db2.gz	MLDQZNYFEGLVAS-PUKXORNKSA-N	0	0	482.526	0.808	1	30	endogenous,in-man	JCEFRN
CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000014692954	560100810	/nfs/dbraw/zinc/10/08/10/560100810.db2.gz	MLDQZNYFEGLVAS-SIZBBRTGSA-N	0	0	482.526	0.808	1	30	endogenous,in-man	JCEFRN
CCOC1=CC(=O)[C@@]2(O)C(=O)c3c(O)c4c(C)c(C(=O)OC)c(OC)cc4cc3C(=O)[C@@]2(O)[C@@H]1O	ZINC000014722032	560224981	/nfs/dbraw/zinc/22/49/81/560224981.db2.gz	MWOGLUWVPFOVLI-AGILITTLSA-N	0	0	486.429	0.354	1	30	in-vitro	JCEFRN
CCOC1=CC(=O)[C@]2(O)C(=O)c3c(O)c4c(C)c(C(=O)OC)c(OC)cc4cc3C(=O)[C@@]2(O)[C@@H]1O	ZINC000014722033	560224975	/nfs/dbraw/zinc/22/49/75/560224975.db2.gz	MWOGLUWVPFOVLI-FGCOXFRFSA-N	0	0	486.429	0.354	1	30	in-vitro	JCEFRN
CCOC1=CC(=O)[C@@]2(O)C(=O)c3c(O)c4c(C)c(C(=O)OC)c(OC)cc4cc3C(=O)[C@]2(O)[C@@H]1O	ZINC000014722035	560224958	/nfs/dbraw/zinc/22/49/58/560224958.db2.gz	MWOGLUWVPFOVLI-HUVFLSCGSA-N	0	0	486.429	0.354	1	30	in-vitro	JCEFRN
CCOC1=CC(=O)[C@]2(O)C(=O)c3c(O)c4c(C)c(C(=O)OC)c(OC)cc4cc3C(=O)[C@]2(O)[C@@H]1O	ZINC000014722037	560224963	/nfs/dbraw/zinc/22/49/63/560224963.db2.gz	MWOGLUWVPFOVLI-QDSKXPNFSA-N	0	0	486.429	0.354	1	30	in-vitro	JCEFRN
N=C(N)Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)NCCO)CCCC3)cc21	ZINC000014960855	563008357	/nfs/dbraw/zinc/00/83/57/563008357.db2.gz	GMVXGQPTGWRASV-UHFFFAOYSA-N	0	0	454.940	0.493	1	30		JCEFRN
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CS/C(NC(C)C)=[NH+]/C(C)C)[C@@H]2SC1	ZINC000022001593	519755282	/nfs/dbraw/zinc/75/52/82/519755282.db2.gz	JYXACOFERDBGGQ-PBHICJAKSA-N	0	0	472.589	0.784	1	30		JCEFRN
COc1ccc(S(=O)(=O)N2CC[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1	ZINC000025969401	563020682	/nfs/dbraw/zinc/02/06/82/563020682.db2.gz	KKVTZTBYJGHGCO-LJQANCHMSA-N	0	0	499.567	0.663	1	30		JCEFRN
C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H]2OCO[C@@H]3[C@@H](OC)[C@@H]4OC(C)(C)OC[C@H]4O[C@H]23)O[C@H](C)[C@@H]1C	ZINC000026183290	563023892	/nfs/dbraw/zinc/02/38/92/563023892.db2.gz	ZWMAIXIBZBVFJZ-CPSLHESDSA-N	0	0	487.546	0.440	1	30		JCEFRN
C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@@H]3[C@@H](OC)[C@@H]4OC(C)(C)OC[C@H]4O[C@@H]32)O[C@H](C)[C@@H]1C	ZINC000026183300	563023886	/nfs/dbraw/zinc/02/38/86/563023886.db2.gz	ZWMAIXIBZBVFJZ-KGYFBYNBSA-N	0	0	487.546	0.440	1	30		JCEFRN
COc1ccc(S(=O)(=O)N[C@H](CCCNS(=O)(=O)c2ccccc2)C(=O)NO)cc1	ZINC000026186974	563024057	/nfs/dbraw/zinc/02/40/57/563024057.db2.gz	INIDYTUKWUFDJH-QGZVFWFLSA-N	0	0	457.530	0.606	1	30		JCEFRN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cscc3C)CS[C@H]12)c1csc(N)n1	ZINC000026249313	563024419	/nfs/dbraw/zinc/02/44/19/563024419.db2.gz	BDKMZMJLHWJYQG-WGHMCSAXSA-O	0	0	495.588	0.172	1	30		JCEFRN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3C)CS[C@H]12)c1csc(N)n1	ZINC000026260881	563024689	/nfs/dbraw/zinc/02/46/89/563024689.db2.gz	UVKMJSSCRPUEFX-GIXWELNESA-O	0	0	489.559	0.111	1	30		JCEFRN
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[N+](C)(C)C)SC[C@H]12)c1csc(N)n1	ZINC000026290616	563025713	/nfs/dbraw/zinc/02/57/13/563025713.db2.gz	AYTVKFGRFVPYNC-QRSUITQKSA-O	0	0	481.580	0.077	1	30		JCEFRN
CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CCCCNC(N)=[NH2+])[C@H]2C(=O)[O-])CC1)C(C)C	ZINC000026292521	563025768	/nfs/dbraw/zinc/02/57/68/563025768.db2.gz	YGSGUXICYIZMNX-CVEARBPZSA-N	0	0	482.582	0.897	1	30		JCEFRN
CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO)C(C)(C)C	ZINC000026381247	563026772	/nfs/dbraw/zinc/02/67/72/563026772.db2.gz	OLEYZXUQGOKVKT-KFWWJZLASA-N	0	0	469.583	0.720	1	30		JCEFRN
CSCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](C)NC[C@@H]([NH3+])CS)C(=O)[O-]	ZINC000026396797	563027413	/nfs/dbraw/zinc/02/74/13/563027413.db2.gz	DBCXWVGNCLNTQP-LIRZEXBASA-N	0	0	468.645	0.498	1	30		JCEFRN
COCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC[C@@H]([NH3+])CS)C(C)(C)C)C(=O)[O-]	ZINC000026398500	563027492	/nfs/dbraw/zinc/02/74/92/563027492.db2.gz	FZJOMPQKENNHGD-YSTOQKLRSA-N	0	0	494.658	0.807	1	30		JCEFRN
CC[C@H](NC[C@@H]([NH3+])CS)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CCSC)C(=O)[O-]	ZINC000026466914	563027839	/nfs/dbraw/zinc/02/78/39/563027839.db2.gz	PMPOWTYDGGSMHD-HCXYKTFWSA-N	0	0	482.672	0.888	1	30		JCEFRN
CSCC[C@@H](NC(=O)[C@H]1Cc2ccccc2N1C(=O)[C@H](NC(=O)[C@H]([NH3+])CS)C(C)C)C(=O)[O-]	ZINC000026471302	563027919	/nfs/dbraw/zinc/02/79/19/563027919.db2.gz	PXEHXNGDQCHRSO-JOCBIADPSA-N	0	0	496.655	0.665	1	30		JCEFRN
CNC(=O)[C@@H](C)NC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1	ZINC000026579250	563031206	/nfs/dbraw/zinc/03/12/06/563031206.db2.gz	HZVJGNOVUICAMH-NMLACTOBSA-N	0	0	476.574	0.921	1	30		JCEFRN
Cc1ccc(S(=O)(=O)N2C[C@H](NS(C)(=O)=O)C[C@H]2C(=O)N[C@H](C=O)Cc2ccccc2)cc1	ZINC000026579603	563031273	/nfs/dbraw/zinc/03/12/73/563031273.db2.gz	VWACLZBKUBEJDV-DYXWJJEUSA-N	0	0	493.607	0.602	1	30		JCEFRN
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N(C)C)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO	ZINC000026579660	563031304	/nfs/dbraw/zinc/03/13/04/563031304.db2.gz	SWVRMSGMALJGCJ-KSZLIROESA-N	0	0	499.609	0.492	1	30		JCEFRN
COc1ccc(S(=O)(=O)N2CCCN(C(=O)CNC(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1	ZINC000026579864	563031312	/nfs/dbraw/zinc/03/13/12/563031312.db2.gz	NAVKLAFIVRMQMW-MRXNPFEDSA-N	0	0	486.547	0.317	1	30		JCEFRN
COc1ccc(S(=O)(=O)N2CCCN(C(=O)CNC(=O)OC(C)(C)C)C[C@H]2C(=O)NO)cc1	ZINC000026579865	563031309	/nfs/dbraw/zinc/03/13/09/563031309.db2.gz	NAVKLAFIVRMQMW-INIZCTEOSA-N	0	0	486.547	0.317	1	30		JCEFRN
CNC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1	ZINC000026580122	563031405	/nfs/dbraw/zinc/03/14/05/563031405.db2.gz	HZVJGNOVUICAMH-QLIIJSOBSA-N	0	0	476.574	0.921	1	30		JCEFRN
CNC(=O)[C@@H](C)NC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1	ZINC000026580224	563031420	/nfs/dbraw/zinc/03/14/20/563031420.db2.gz	OSOBOMGYNPIPHU-TWMKSMIVSA-N	0	0	485.582	0.196	1	30		JCEFRN
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N(C)C)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO	ZINC000026637374	563031371	/nfs/dbraw/zinc/03/13/71/563031371.db2.gz	UFOMEAYFPTWMDE-ZCNNSNEGSA-N	0	0	476.574	0.875	1	30		JCEFRN
CNC(=O)CNC(=O)[C@@H]1CCCCN(C)C(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1	ZINC000026638901	563031511	/nfs/dbraw/zinc/03/15/11/563031511.db2.gz	PUZJAABKUJYSKL-BBWFWOEESA-N	0	0	485.582	0.150	1	30		JCEFRN
COc1ccc(S(=O)(=O)C[C@@H](NC(=O)CNC(=O)OCc2ccccc2)C(=O)NO)cc1	ZINC000026657348	563032501	/nfs/dbraw/zinc/03/25/01/563032501.db2.gz	IRASJBKLPWXCBM-QGZVFWFLSA-N	0	0	465.484	0.386	1	30		JCEFRN
COc1ccc(S(=O)(=O)C[C@H](NC(=O)CNC(=O)OCc2ccccc2)C(=O)NO)cc1	ZINC000026657351	563032490	/nfs/dbraw/zinc/03/24/90/563032490.db2.gz	IRASJBKLPWXCBM-KRWDZBQOSA-N	0	0	465.484	0.386	1	30		JCEFRN
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)[C@@H](S)CCN1C(=O)CCC1=O	ZINC000026658950	563032601	/nfs/dbraw/zinc/03/26/01/563032601.db2.gz	RSWUWSKXIDLCIR-ULQDDVLXSA-N	0	0	494.639	0.145	1	30		JCEFRN
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)[C@H](S)CCN1C(=O)CCC1=O	ZINC000026662028	563032811	/nfs/dbraw/zinc/03/28/11/563032811.db2.gz	RSWUWSKXIDLCIR-YESZJQIVSA-N	0	0	494.639	0.145	1	30		JCEFRN
CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C3(OCCO3)C(C)=C1OC(=O)C(C)(C)C)[C@H]2COC(N)=O	ZINC000026673708	563033419	/nfs/dbraw/zinc/03/34/19/563033419.db2.gz	SQFZIAKKRLZPDU-HXMIXEEFSA-N	0	0	463.487	0.153	1	30		JCEFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4ccc[n+](CC(N)=O)c4)cs3)[C@H](C)[C@H]12	ZINC000026721305	563033893	/nfs/dbraw/zinc/03/38/93/563033893.db2.gz	CRRYHIWWBYGEER-XEQNPHJVSA-O	0	0	461.545	0.829	1	30		JCEFRN
C=CCOc1ccc(/C=C(/C)C(=O)N[C@H]2[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]2O)cc1Br	ZINC000026743833	563034857	/nfs/dbraw/zinc/03/48/57/563034857.db2.gz	ZABFYSDYBGQROU-SYZFGPMRSA-N	0	0	470.316	0.740	1	30		JCEFRN
C=CCOc1c(O)cc(/C=C(/C)C(=O)N[C@H]2[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]2O)cc1Br	ZINC000026746999	563035045	/nfs/dbraw/zinc/03/50/45/563035045.db2.gz	WLWMKTLBIBAVEH-WVFFAVMRSA-N	0	0	486.315	0.445	1	30		JCEFRN
CCOC(=O)CNC(=O)O[C@@H]1CO[C@]2(COC(C)(C)O2)[C@@](O)([C@@H]2O[C@@H]2CC(C)C)[C@@H]1OC	ZINC000026834239	563036459	/nfs/dbraw/zinc/03/64/59/563036459.db2.gz	KLJGEMMLHUCMDW-XMQOSLDXSA-N	0	0	461.508	0.713	1	30		JCEFRN
CCOC(=O)CNC(=O)O[C@@H]1CO[C@]2(COC(C)(C)O2)[C@@](O)([C@H]2O[C@@H]2CC(C)C)[C@@H]1OC	ZINC000026834242	563036468	/nfs/dbraw/zinc/03/64/68/563036468.db2.gz	KLJGEMMLHUCMDW-HMEIVFMRSA-N	0	0	461.508	0.713	1	30		JCEFRN
CCOC(=O)CNC(=O)O[C@@H]1CO[C@]2(COC(C)(C)O2)[C@@](O)([C@@H]2O[C@H]2CC(C)C)[C@@H]1OC	ZINC000026834245	563036467	/nfs/dbraw/zinc/03/64/67/563036467.db2.gz	KLJGEMMLHUCMDW-YVQJSHTHSA-N	0	0	461.508	0.713	1	30		JCEFRN
CCOC(=O)CNC(=O)O[C@@H]1CO[C@]2(COC(C)(C)O2)[C@@](O)([C@H]2O[C@H]2CC(C)C)[C@@H]1OC	ZINC000026834247	563036481	/nfs/dbraw/zinc/03/64/81/563036481.db2.gz	KLJGEMMLHUCMDW-QVMKDBHPSA-N	0	0	461.508	0.713	1	30		JCEFRN
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccc(O)cc2c1)[C@H](O)C(=O)NO	ZINC000026849893	563037246	/nfs/dbraw/zinc/03/72/46/563037246.db2.gz	GXDQZYLNUJTFNI-HKBOAZHASA-N	0	0	451.479	0.783	1	30		JCEFRN
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc2cccc(OC)c2o1)[C@H](O)C(=O)NO	ZINC000026937668	563037572	/nfs/dbraw/zinc/03/75/72/563037572.db2.gz	ZDPNKPUXGCAVBT-HBFSDRIKSA-N	0	0	469.494	0.940	1	30		JCEFRN
N/C(=N/O)c1ccc(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)cc1	ZINC000026940159	563037646	/nfs/dbraw/zinc/03/76/46/563037646.db2.gz	WTAXDIYSNJQMHX-PMACEKPBSA-N	0	0	485.566	0.603	1	30		JCEFRN
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCS(C)(=O)=O	ZINC000027075878	563039021	/nfs/dbraw/zinc/03/90/21/563039021.db2.gz	YLJHBOUYIDJDQT-BEFAXECRSA-N	0	0	480.587	0.914	1	30		JCEFRN
COC(=O)CSC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000027087052	563039384	/nfs/dbraw/zinc/03/93/84/563039384.db2.gz	IVOXSWZULKZVHW-IKGGRYGDSA-N	0	0	453.561	0.889	1	30		JCEFRN
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C=C(C(C)=O)C(C)=O)OC(C)=O	ZINC000027089183	563039452	/nfs/dbraw/zinc/03/94/52/563039452.db2.gz	HILXJVQNDXBWMZ-TUFLPTIASA-N	0	0	472.443	0.381	1	30		JCEFRN
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCS(N)(=O)=O	ZINC000027089754	563039486	/nfs/dbraw/zinc/03/94/86/563039486.db2.gz	UXPOXCAYMUZROQ-KDOFPFPSSA-N	0	0	481.575	0.158	1	30		JCEFRN
C=CCn1c2c(nc(N)[nH]c2=O)n([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1=S	ZINC000027108696	563040545	/nfs/dbraw/zinc/04/05/45/563040545.db2.gz	BPLMLDABXFMOKW-ZCTGUTNYSA-N	0	0	481.487	0.348	1	30		JCEFRN
C=CCn1c2c(nc(N)[nH]c2=O)n([C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1=S	ZINC000027108701	563040539	/nfs/dbraw/zinc/04/05/39/563040539.db2.gz	BPLMLDABXFMOKW-VYHVBIQSSA-N	0	0	481.487	0.348	1	30		JCEFRN
C=CCn1c2c(nc(N)[nH]c2=O)n([C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1=S	ZINC000027108704	563040560	/nfs/dbraw/zinc/04/05/60/563040560.db2.gz	BPLMLDABXFMOKW-GDLHICMESA-N	0	0	481.487	0.348	1	30		JCEFRN
NC(=[NH2+])NC([O-])=CCNC(=O)CN(C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-])C1CCCC1	ZINC000027188276	563041008	/nfs/dbraw/zinc/04/10/08/563041008.db2.gz	CESKOFPWUJQXDU-QGZVFWFLSA-N	0	0	466.583	0.077	1	30		JCEFRN
COCC1(COC)Oc2ccc(C#N)cc2[C@@H](Nc2ccc(=O)n(CCC(=O)OC)n2)[C@@H]1O	ZINC000027208423	563041847	/nfs/dbraw/zinc/04/18/47/563041847.db2.gz	BOVDTKOUGICYJX-RTWAWAEBSA-N	0	0	458.471	0.616	1	30		JCEFRN
C[C@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](CC(N)=O)cc4)cs3)[C@H](C)[C@H]12	ZINC000027212654	563042103	/nfs/dbraw/zinc/04/21/03/563042103.db2.gz	RRTBMNWYYYTAEH-ANGCBRKESA-O	0	0	461.545	0.829	1	30		JCEFRN
CC(=O)N(C)[C@H](CCCNC(N)=[NH2+])C(=O)NCC1=C[C@@H](CC(=O)[O-])C(=O)N(c2ccccc2)CC1	ZINC000027315922	563042717	/nfs/dbraw/zinc/04/27/17/563042717.db2.gz	YMJJVQCDYGYSKX-AZUAARDMSA-N	0	0	486.573	0.457	1	30		JCEFRN
CC(=O)N(C)[C@H](CCCNC(N)=[NH2+])C(=O)NCC1=C[C@H](CC(=O)[O-])C(=O)N(c2ccccc2)CC1	ZINC000027315933	563042718	/nfs/dbraw/zinc/04/27/18/563042718.db2.gz	YMJJVQCDYGYSKX-UYAOXDASSA-N	0	0	486.573	0.457	1	30		JCEFRN
CS(=O)(=O)OC1=C(C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2CN1	ZINC000027523185	563045214	/nfs/dbraw/zinc/04/52/14/563045214.db2.gz	FPBFSPAUFHSHSR-MJGOQNOKSA-N	0	0	485.518	0.417	1	30		JCEFRN
CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@@H](O)C(C)C)C[C@@H]2C(=O)NO)cc1	ZINC000027554645	563046281	/nfs/dbraw/zinc/04/62/81/563046281.db2.gz	XSMMFHYHIAOGPC-QGTPRVQTSA-N	0	0	457.549	0.636	1	30		JCEFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#CCCCc2ccccc2)nc3N)[C@@H](O)[C@H]1O	ZINC000027624884	581091492	/nfs/dbraw/zinc/09/14/92/581091492.db2.gz	HJEMREITHZKJMZ-GKAYAJSDSA-N	0	0	450.499	0.538	1	30		JCEFRN
CC(=O)O[C@H]1[C@H]2O[C@@H]3[C@H](OC(C)=O)[C@@]4(C)OC[C@@]3(C[C@@H]4OC(C)=O)[C@@](C)([C@@H]1OC(C)=O)[C@]21CO1	ZINC000027640181	563048021	/nfs/dbraw/zinc/04/80/21/563048021.db2.gz	ANPDJIQLTQZJIK-VCCJQZCXSA-N	0	0	482.482	0.449	1	30		JCEFRN
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CCc1ccccc1)[C@@](C)(O)C(=O)NO	ZINC000027896310	563053021	/nfs/dbraw/zinc/05/30/21/563053021.db2.gz	OSDJVSPJKNBXKV-MZLICYQSSA-N	0	0	457.527	0.974	1	30		JCEFRN
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CCc1ccccc1)[C@](C)(O)C(=O)NO	ZINC000027899850	563053265	/nfs/dbraw/zinc/05/32/65/563053265.db2.gz	OSDJVSPJKNBXKV-SKPFHBQLSA-N	0	0	457.527	0.974	1	30		JCEFRN
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@@H]([NH3+])CS)C(=O)[O-]	ZINC000027996049	563054190	/nfs/dbraw/zinc/05/41/90/563054190.db2.gz	AYVGZFZCSQHKPP-JYJNAYRXSA-N	0	0	484.644	0.188	1	30		JCEFRN
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)c1ccccc1)C(=O)[O-]	ZINC000027997061	563054200	/nfs/dbraw/zinc/05/42/00/563054200.db2.gz	PJXYUCZKQRKVTN-QAETUUGQSA-N	0	0	484.644	0.564	1	30		JCEFRN
NS(=O)(=O)c1ccc(CCNC(=S)N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000028122284	563056824	/nfs/dbraw/zinc/05/68/24/563056824.db2.gz	HHMHYJUQPUDTRB-IRXDYDNUSA-N	0	0	454.530	0.755	1	30		JCEFRN
NS(=O)(=O)c1ccc(CCNC(=S)N[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000028122290	563056852	/nfs/dbraw/zinc/05/68/52/563056852.db2.gz	HHMHYJUQPUDTRB-SJORKVTESA-N	0	0	454.530	0.755	1	30		JCEFRN
NS(=O)(=O)c1ccc(CCNC(=S)N[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000028122297	563056879	/nfs/dbraw/zinc/05/68/79/563056879.db2.gz	HHMHYJUQPUDTRB-DLBZAZTESA-N	0	0	454.530	0.755	1	30		JCEFRN
NS(=O)(=O)c1ccc(CCNC(=S)N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000028122303	563056825	/nfs/dbraw/zinc/05/68/25/563056825.db2.gz	HHMHYJUQPUDTRB-IAGOWNOFSA-N	0	0	454.530	0.755	1	30		JCEFRN
CCCCN(CC(=O)[O-])C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc2c(c1)CCCC2	ZINC000028265622	563059537	/nfs/dbraw/zinc/05/95/37/563059537.db2.gz	OCGCTFYKUBLYAA-LJQANCHMSA-N	0	0	481.619	0.979	1	30		JCEFRN
CCCCN(CC(=O)[O-])C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc2c(c1)CCCC2	ZINC000028265627	563059533	/nfs/dbraw/zinc/05/95/33/563059533.db2.gz	OCGCTFYKUBLYAA-IBGZPJMESA-N	0	0	481.619	0.979	1	30		JCEFRN
CC#CCOc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)CCC)C[C@@H]2C(=O)NO)cc1	ZINC000028334494	563059790	/nfs/dbraw/zinc/05/97/90/563059790.db2.gz	LVVFBDASYOIWFN-GOSISDBHSA-N	0	0	473.573	0.399	1	30		JCEFRN
C#C/C=C/C#CNC(=O)N1CCCN(S(=O)(=O)c2ccc(OCC#CC)cc2)[C@@H](C(=O)NO)C1	ZINC000028344484	563060594	/nfs/dbraw/zinc/06/05/94/563060594.db2.gz	PBCSMBZCRUWUMR-GZNAHNRGSA-N	0	0	484.534	0.519	1	30		JCEFRN
Cc1ccc(S(=O)(=O)N=C(N)NCCC[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1	ZINC000028461875	563064624	/nfs/dbraw/zinc/06/46/24/563064624.db2.gz	HARQTHARLFXIEC-OALUTQOASA-N	0	0	473.555	0.300	1	30		JCEFRN
Cc1ccc(S(=O)(=O)N=C(N)NCCC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1	ZINC000028469173	563065230	/nfs/dbraw/zinc/06/52/30/563065230.db2.gz	SARFKPAWOFXVTC-OALUTQOASA-N	0	0	457.556	0.594	1	30		JCEFRN
NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(=S)NN3CCOCC3)cc2)cc1	ZINC000028524951	563067364	/nfs/dbraw/zinc/06/73/64/563067364.db2.gz	GHLMNPVUHDFPSR-UHFFFAOYSA-N	0	0	485.613	0.757	1	30		JCEFRN
CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)N(CC)CC)C[C@@H]2C(=O)NO)cc1	ZINC000028528952	563068445	/nfs/dbraw/zinc/06/84/45/563068445.db2.gz	SQODILRODCBOCF-GOSISDBHSA-N	0	0	452.533	0.731	1	30		JCEFRN
CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)N(CC)CC)C[C@H]2C(=O)NO)cc1	ZINC000028528953	563068409	/nfs/dbraw/zinc/06/84/09/563068409.db2.gz	SQODILRODCBOCF-SFHVURJKSA-N	0	0	452.533	0.731	1	30		JCEFRN
CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CC(N)=O)SC(C)(C)[C@@H]2C(=O)NO)cc1	ZINC000028572482	563071292	/nfs/dbraw/zinc/07/12/92/563071292.db2.gz	AVQCFDJVRXAPJO-YOEHRIQHSA-N	0	0	455.558	0.723	1	30		JCEFRN
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H](C)NC(C)=O	ZINC000028644258	563073147	/nfs/dbraw/zinc/07/31/47/563073147.db2.gz	LETLAGOKNKFHBP-SNRMKQJTSA-N	0	0	478.546	0.352	1	30		JCEFRN
C[C@@H]1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2CCCC3)[C@@H](C(=O)[O-])C1	ZINC000028754749	563077627	/nfs/dbraw/zinc/07/76/27/563077627.db2.gz	QLJPTANYCVOQIO-ATZDWAIDSA-N	0	0	493.630	0.978	1	30		JCEFRN
C[C@@H]1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2CCCC3)[C@@H](C(=O)[O-])C1	ZINC000028754751	563077599	/nfs/dbraw/zinc/07/75/99/563077599.db2.gz	QLJPTANYCVOQIO-AYOQOUSVSA-N	0	0	493.630	0.978	1	30		JCEFRN
CCCCN(CC(=O)[O-])C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1CCCC2	ZINC000028754775	563077587	/nfs/dbraw/zinc/07/75/87/563077587.db2.gz	NPUPLHBLAVIPCO-GOSISDBHSA-N	0	0	481.619	0.979	1	30		JCEFRN
CCCCN(CC(=O)[O-])C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1CCCC2	ZINC000028754778	563077601	/nfs/dbraw/zinc/07/76/01/563077601.db2.gz	NPUPLHBLAVIPCO-SFHVURJKSA-N	0	0	481.619	0.979	1	30		JCEFRN
COc1cc2ccc(S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N(C)CC(=O)[O-])cc2cc1OC	ZINC000028756192	563077748	/nfs/dbraw/zinc/07/77/48/563077748.db2.gz	KBSPKDKYKLWVHG-INIZCTEOSA-N	0	0	495.558	0.101	1	30		JCEFRN
COc1cc2ccc(S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N(C)CC(=O)[O-])cc2cc1OC	ZINC000028756194	563077753	/nfs/dbraw/zinc/07/77/53/563077753.db2.gz	KBSPKDKYKLWVHG-MRXNPFEDSA-N	0	0	495.558	0.101	1	30		JCEFRN
COCCN(CC(=O)[O-])C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc2ccc(C)cc2c1	ZINC000028756284	563077746	/nfs/dbraw/zinc/07/77/46/563077746.db2.gz	XNCCEUAAOQOXSR-LJQANCHMSA-N	0	0	493.586	0.408	1	30		JCEFRN
COCCN(CC(=O)[O-])C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc2ccc(C)cc2c1	ZINC000028756286	563077751	/nfs/dbraw/zinc/07/77/51/563077751.db2.gz	XNCCEUAAOQOXSR-IBGZPJMESA-N	0	0	493.586	0.408	1	30		JCEFRN
COCCN(CC(=O)[O-])C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2ccccc21	ZINC000028757674	563077965	/nfs/dbraw/zinc/07/79/65/563077965.db2.gz	LNLSOYAZTUDAOY-QGZVFWFLSA-N	0	0	479.559	0.100	1	30		JCEFRN
COCCN(CC(=O)[O-])C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2ccccc21	ZINC000028757675	563077966	/nfs/dbraw/zinc/07/79/66/563077966.db2.gz	LNLSOYAZTUDAOY-KRWDZBQOSA-N	0	0	479.559	0.100	1	30		JCEFRN
Cn1cncc1CN1C[C@@H](N(CC(N)=O)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	ZINC000028814921	563079225	/nfs/dbraw/zinc/07/92/25/563079225.db2.gz	JGUGWIKQFMXHFJ-SFHVURJKSA-N	0	0	465.539	0.794	1	30		JCEFRN
Cn1cncc1CN1C[C@H](N(CC(N)=O)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	ZINC000028814923	563079247	/nfs/dbraw/zinc/07/92/47/563079247.db2.gz	JGUGWIKQFMXHFJ-GOSISDBHSA-N	0	0	465.539	0.794	1	30		JCEFRN
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C3CC3)CC2)cc1	ZINC000028816878	563079597	/nfs/dbraw/zinc/07/95/97/563079597.db2.gz	HQGORWGMKQFFGB-UHFFFAOYSA-N	0	0	470.569	0.942	1	30		JCEFRN
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N(C)C)CC2)cc1	ZINC000028816904	563079557	/nfs/dbraw/zinc/07/95/57/563079557.db2.gz	MGIMQKIBRRRYRM-UHFFFAOYSA-N	0	0	473.573	0.256	1	30		JCEFRN
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N3CCCC3)CC2)cc1	ZINC000028816908	563079667	/nfs/dbraw/zinc/07/96/67/563079667.db2.gz	GGDBCZZATDMWMQ-UHFFFAOYSA-N	0	0	499.611	0.791	1	30		JCEFRN
C[C@@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC[C@@]1(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C=CC[C@H]12	ZINC000028973717	563089849	/nfs/dbraw/zinc/08/98/49/563089849.db2.gz	YROXDMYKXGMKSM-MVKHKFTQSA-N	0	0	492.521	0.632	1	30		JCEFRN
CCCCOc1ccc(S(=O)(=O)N2C[C@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1	ZINC000028975048	563090038	/nfs/dbraw/zinc/09/00/38/563090038.db2.gz	TWPPWHMOPIWZMY-CZUORRHYSA-N	0	0	454.505	0.397	1	30		JCEFRN
CC(C)COc1ccc(S(=O)(=O)N2C[C@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1	ZINC000028975053	563090102	/nfs/dbraw/zinc/09/01/02/563090102.db2.gz	JAKYATQFPKVBNE-CZUORRHYSA-N	0	0	454.505	0.252	1	30		JCEFRN
CN1CC(=O)N([C@@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(Oc4ccncc4)cc3)C2)C1=O	ZINC000028975070	563090125	/nfs/dbraw/zinc/09/01/25/563090125.db2.gz	REJAGHRLIZEVSB-CXAGYDPISA-N	0	0	475.483	0.405	1	30		JCEFRN
CCCCOc1ccc(S(=O)(=O)N2C[C@H](N3C(=O)N[C@@H](SC)C3=O)C[C@@H]2C(=O)NO)cc1	ZINC000028975076	563090063	/nfs/dbraw/zinc/09/00/63/563090063.db2.gz	NACPMNMCCDZXLH-VMGRFDJRSA-N	0	0	486.572	0.743	1	30		JCEFRN
CCCCOc1ccc(S(=O)(=O)N2C[C@H](N3C(=O)NC(C)(C)C3=O)C[C@@H]2C(=O)NO)cc1	ZINC000028975083	563090120	/nfs/dbraw/zinc/09/01/20/563090120.db2.gz	QGTWMCXPSZIGIN-CZUORRHYSA-N	0	0	468.532	0.833	1	30		JCEFRN
C=CCN1CC(=O)N([C@@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCC)cc3)C2)C1=O	ZINC000028975088	563090139	/nfs/dbraw/zinc/09/01/39/563090139.db2.gz	YCKAPRALLQTAKS-RHSMWYFYSA-N	0	0	466.516	0.563	1	30		JCEFRN
C=CCN1CC(=O)N([C@@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCCC)cc3)C2)C1=O	ZINC000028975093	563090108	/nfs/dbraw/zinc/09/01/08/563090108.db2.gz	YBPDYJXZXAPGSU-CRAIPNDOSA-N	0	0	480.543	0.953	1	30		JCEFRN
CCCN1CC(=O)N([C@@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCOC)cc3)C2)C1=O	ZINC000028975109	563090059	/nfs/dbraw/zinc/09/00/59/563090059.db2.gz	HKQQBEWUPLWAAA-RHSMWYFYSA-N	0	0	484.531	0.023	1	30		JCEFRN
O=C(NO)C1(CS(=O)(=O)N2CCN(c3ccccc3)CC2)CCN(C(=O)O[C@H]2CCOC2)CC1	ZINC000029039786	563091230	/nfs/dbraw/zinc/09/12/30/563091230.db2.gz	JGSJEYLQTZAQRG-IBGZPJMESA-N	0	0	496.586	0.652	1	30		JCEFRN
N#Cc1ccc(NCC(F)(F)c2cccc[n+]2[O-])c(F)c1CC(=O)NCCON=C(N)N	ZINC000029043554	563092028	/nfs/dbraw/zinc/09/20/28/563092028.db2.gz	QWOINMYYLFKZFG-UHFFFAOYSA-N	0	0	451.409	0.608	1	30		JCEFRN
CCNC(=O)[C@@H]1O[C@@H](n2cnc3c2nc(C#CCCCc2ccccc2)nc3N)[C@@H](O)[C@@H]1O	ZINC000029232897	581091549	/nfs/dbraw/zinc/09/15/49/581091549.db2.gz	HJEMREITHZKJMZ-PABYOWBDSA-N	0	0	450.499	0.538	1	30		JCEFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#CCCCc2ccccc2)nc3N)[C@@H](O)[C@@H]1O	ZINC000029232903	581091554	/nfs/dbraw/zinc/09/15/54/581091554.db2.gz	HJEMREITHZKJMZ-KEXUJGGDSA-N	0	0	450.499	0.538	1	30		JCEFRN
CCNC(=O)[C@@H]1O[C@H](n2cnc3c2nc(C#CCCCc2ccccc2)nc3N)[C@@H](O)[C@@H]1O	ZINC000029232910	581091552	/nfs/dbraw/zinc/09/15/52/581091552.db2.gz	HJEMREITHZKJMZ-XWQURZDVSA-N	0	0	450.499	0.538	1	30		JCEFRN
CCNC(=O)[C@H]1O[C@H](n2cnc3c2nc(C#CCCCc2ccccc2)nc3N)[C@@H](O)[C@@H]1O	ZINC000029232916	581091480	/nfs/dbraw/zinc/09/14/80/581091480.db2.gz	HJEMREITHZKJMZ-KGYLXKDPSA-N	0	0	450.499	0.538	1	30		JCEFRN
CC#CCOc1ccc(S(=O)(=O)N2C[C@H]3OC(C)(C)O[C@H]3[C@H](OC)[C@@H]2C(=O)NO)cc1	ZINC000029338506	563100923	/nfs/dbraw/zinc/10/09/23/563100923.db2.gz	NXWFYCXTAINJMY-BRSBDYLESA-N	0	0	454.501	0.502	1	30		JCEFRN
C[C@@H](NC(=O)[C@@H](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000029342424	563101040	/nfs/dbraw/zinc/10/10/40/563101040.db2.gz	TZWQPWGUQCSKDW-CXAGYDPISA-N	0	0	457.443	0.519	1	30		JCEFRN
C[C@H](NC(=O)[C@@H](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000029342426	563101060	/nfs/dbraw/zinc/10/10/60/563101060.db2.gz	TZWQPWGUQCSKDW-SUMWQHHRSA-N	0	0	457.443	0.519	1	30	in-vitro	JCEFRN
C[C@@H](NC(=O)[C@H](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000029342428	563101116	/nfs/dbraw/zinc/10/11/16/563101116.db2.gz	TZWQPWGUQCSKDW-DYVFJYSZSA-N	0	0	457.443	0.519	1	30		JCEFRN
C[C@H](NC(=O)[C@H](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000029342430	563101213	/nfs/dbraw/zinc/10/12/13/563101213.db2.gz	TZWQPWGUQCSKDW-GUYCJALGSA-N	0	0	457.443	0.519	1	30	in-vivo	JCEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)CN1CCOCC1)[C@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000029487148	563105693	/nfs/dbraw/zinc/10/56/93/563105693.db2.gz	QNMQLJFIWYEVRO-GRBIBGMSSA-N	0	0	495.613	0.832	1	30		JCEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](O)[C@H](OC(=O)CN1CCOCC1)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000029549708	563106182	/nfs/dbraw/zinc/10/61/82/563106182.db2.gz	JLPHPZACDUWNCI-GRBIBGMSSA-N	0	0	495.613	0.832	1	30		JCEFRN
COc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)n1C	ZINC000031819140	563108524	/nfs/dbraw/zinc/10/85/24/563108524.db2.gz	ZEZPEGRFFYKSBS-ATMPDICGSA-N	0	0	496.473	0.034	1	30		JCEFRN
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=CNNc1nc2ccccc2c(=O)[nH]1)OC(C)=O	ZINC000031895017	563108830	/nfs/dbraw/zinc/10/88/30/563108830.db2.gz	FENOOCYBEBBYIR-NOBIMFIGSA-N	0	0	476.442	0.679	1	30		JCEFRN
CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@@H]([NH3+])CS)C(C)C)C(=O)N[C@@H](CCSC)C(=O)[O-]	ZINC000034208499	563112505	/nfs/dbraw/zinc/11/25/05/563112505.db2.gz	VPRPSBDREGJEGM-QRJUGERDSA-N	0	0	450.671	0.711	1	30		JCEFRN
CC(=O)OC[C@@]12[C@@H](O)C(=O)[C@](C)(O)[C@](C)(CCc3ccoc3)[C@@]1(O)CC[C@H](OC(C)=O)[C@]21CO1	ZINC000034587358	291432855	/nfs/dbraw/zinc/43/28/55/291432855.db2.gz	AHBOQICKWFLQLC-PQURANIKSA-N	0	0	480.510	0.688	1	30	biogenic,in-vitro	JCEFRN
NC(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1cccc(OC[C@H](O)CO)c1	ZINC000034631985	563114130	/nfs/dbraw/zinc/11/41/30/563114130.db2.gz	LUFPNYOJTZPYML-GFCCVEGCSA-N	0	0	451.915	0.094	1	30		JCEFRN
NC(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1cccc(OC[C@@H](O)CO)c1	ZINC000034631986	563114144	/nfs/dbraw/zinc/11/41/44/563114144.db2.gz	LUFPNYOJTZPYML-LBPRGKRZSA-N	0	0	451.915	0.094	1	30		JCEFRN
NC(=[NH2+])NC([O-])=CCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-])C1CCCC1	ZINC000034633567	563114248	/nfs/dbraw/zinc/11/42/48/563114248.db2.gz	OWTAUUCOCLKTMY-QGZVFWFLSA-N	0	0	482.582	0.009	1	30		JCEFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#CCc2ccccc2)nc3NCC)[C@H](O)[C@@H]1O	ZINC000034800718	563115327	/nfs/dbraw/zinc/11/53/27/563115327.db2.gz	QXYKBAKDCVFRMY-QPXQOZNCSA-N	0	0	450.499	0.608	1	30		JCEFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@H](O)C2CCCCC2)nc3NCC)[C@H](O)[C@@H]1O	ZINC000034800728	563115325	/nfs/dbraw/zinc/11/53/25/563115325.db2.gz	HXKAJVZWXLHCCF-IQIZDACOSA-N	0	0	472.546	0.306	1	30		JCEFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@@H](O)C2CCCCC2)nc3NCC)[C@H](O)[C@@H]1O	ZINC000034800729	563115313	/nfs/dbraw/zinc/11/53/13/563115313.db2.gz	HXKAJVZWXLHCCF-TUUFUFLPSA-N	0	0	472.546	0.306	1	30		JCEFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#CC2(O)CCCCC2)nc3NCC)[C@H](O)[C@@H]1O	ZINC000034800733	563115275	/nfs/dbraw/zinc/11/52/75/563115275.db2.gz	MSUZJNFNBRXSAD-GRXQJBFDSA-N	0	0	458.519	0.060	1	30		JCEFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@H](O)c2ccccc2OC)nc3NCC)[C@H](O)[C@@H]1O	ZINC000034800734	563115296	/nfs/dbraw/zinc/11/52/96/563115296.db2.gz	QQFDLSRUWARKPH-NNBPKYSQSA-N	0	0	496.524	0.107	1	30		JCEFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@@H](O)c2ccccc2OC)nc3NCC)[C@H](O)[C@@H]1O	ZINC000034800735	563115323	/nfs/dbraw/zinc/11/53/23/563115323.db2.gz	QQFDLSRUWARKPH-XHKMYDCCSA-N	0	0	496.524	0.107	1	30		JCEFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#Cc2ccc(OC)cc2)nc3NCC)[C@H](O)[C@@H]1O	ZINC000034800744	563115279	/nfs/dbraw/zinc/11/52/79/563115279.db2.gz	KNJFZQGPIMLBJM-QPXQOZNCSA-N	0	0	466.498	0.422	1	30		JCEFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@H](O)c2ccc(OC)cc2)nc3NCC)[C@H](O)[C@@H]1O	ZINC000034800746	563115317	/nfs/dbraw/zinc/11/53/17/563115317.db2.gz	MHCRJYQDBVSROS-ZZPIQPOASA-N	0	0	496.524	0.107	1	30		JCEFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@@H](O)c2ccc(OC)cc2)nc3NCC)[C@H](O)[C@@H]1O	ZINC000034800747	563115321	/nfs/dbraw/zinc/11/53/21/563115321.db2.gz	MHCRJYQDBVSROS-DZPMRSTPSA-N	0	0	496.524	0.107	1	30		JCEFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@H](O)c2cccc(OC)c2)nc3NCC)[C@H](O)[C@@H]1O	ZINC000034800749	563115331	/nfs/dbraw/zinc/11/53/31/563115331.db2.gz	GEOZIXJKQJZEIY-ZZPIQPOASA-N	0	0	496.524	0.107	1	30		JCEFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@@H](O)c2cccc(OC)c2)nc3NCC)[C@H](O)[C@@H]1O	ZINC000034800750	563115301	/nfs/dbraw/zinc/11/53/01/563115301.db2.gz	GEOZIXJKQJZEIY-DZPMRSTPSA-N	0	0	496.524	0.107	1	30		JCEFRN
CCCCC[C@@H](O)C#Cc1nc2c(ncn2[C@@H]2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)c(NCC)n1	ZINC000034800756	563115294	/nfs/dbraw/zinc/11/52/94/563115294.db2.gz	PWUXIWBJRPNBHD-BNVVKXJLSA-N	0	0	460.535	0.306	1	30		JCEFRN
CCCCC[C@H](O)C#Cc1nc2c(ncn2[C@@H]2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)c(NCC)n1	ZINC000034800757	563115268	/nfs/dbraw/zinc/11/52/68/563115268.db2.gz	PWUXIWBJRPNBHD-CRFWSCARSA-N	0	0	460.535	0.306	1	30		JCEFRN
CON=c1nc(C#Cc2cccc(C(F)(F)F)c2)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000034800875	563115389	/nfs/dbraw/zinc/11/53/89/563115389.db2.gz	MJKYCZALEBGGSJ-BGIGGGFGSA-N	0	0	465.388	0.830	1	30		JCEFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2[nH]c(C#Cc2ccc(C)cc2)nc3=NOC)[C@H](O)[C@@H]1O	ZINC000034800879	563115341	/nfs/dbraw/zinc/11/53/41/563115341.db2.gz	KPJPDMWJONEJFH-RQXXJAGISA-N	0	0	452.471	0.263	1	30		JCEFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2[nH]c(C#Cc2ccc(F)cc2)nc3=NOC)[C@H](O)[C@@H]1O	ZINC000034800890	563115390	/nfs/dbraw/zinc/11/53/90/563115390.db2.gz	AHXLSRFNPIOZKZ-GRXQJBFDSA-N	0	0	456.434	0.094	1	30		JCEFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2[nH]c(C#Cc2ccc(C(C)=O)cc2)nc3=NOC)[C@H](O)[C@@H]1O	ZINC000034800896	563115387	/nfs/dbraw/zinc/11/53/87/563115387.db2.gz	PBMGVMMGAHJOMZ-QPXQOZNCSA-N	0	0	480.481	0.157	1	30		JCEFRN
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)CN3CCOCC3)CC2)cc1	ZINC000034801896	563115887	/nfs/dbraw/zinc/11/58/87/563115887.db2.gz	BNKOGVVBAYMLMZ-UHFFFAOYSA-N	0	0	493.582	0.309	1	30		JCEFRN
CC#CCOc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)CCC)C[C@H]2C(=O)NO)cc1	ZINC000034801925	563115852	/nfs/dbraw/zinc/11/58/52/563115852.db2.gz	LVVFBDASYOIWFN-SFHVURJKSA-N	0	0	473.573	0.399	1	30		JCEFRN
NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCNN2C(=O)C(CC2CCCCC2)=NCC(=O)[O-])cn1	ZINC000036107681	581097310	/nfs/dbraw/zinc/09/73/10/581097310.db2.gz	RXJPRQQRAZIIET-MSOLQXFVSA-O	0	0	458.543	0.759	1	30		JCEFRN
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)[C@H](C(=O)NO)C2)cc1	ZINC000036113633	563122411	/nfs/dbraw/zinc/12/24/11/563122411.db2.gz	VUANPBMJTLCNSC-SFHVURJKSA-N	0	0	485.540	0.273	1	30		JCEFRN
NC(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccccc1OC[C@H](O)CO	ZINC000036176076	563123238	/nfs/dbraw/zinc/12/32/38/563123238.db2.gz	IOURSIAVLQIQCF-GFCCVEGCSA-N	0	0	451.915	0.094	1	30		JCEFRN
NC(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccccc1OC[C@@H](O)CO	ZINC000036176079	563123218	/nfs/dbraw/zinc/12/32/18/563123218.db2.gz	IOURSIAVLQIQCF-LBPRGKRZSA-N	0	0	451.915	0.094	1	30		JCEFRN
CCNC(=O)[C@@H]1O[C@@H](n2cnc3c2nc(C#CCCCc2ccccc2)nc3N)[C@@H](O)[C@H]1O	ZINC000036272456	581091512	/nfs/dbraw/zinc/09/15/12/581091512.db2.gz	HJEMREITHZKJMZ-ISJRUSPKSA-N	0	0	450.499	0.538	1	30		JCEFRN
CC[C@@H](C)[C@@H](CN(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCO)C(=O)[O-])[NH2+]C[C@@H](N)CS	ZINC000036330323	563125891	/nfs/dbraw/zinc/12/58/91/563125891.db2.gz	TWVORKFQPZIXTE-RQXATKFSSA-N	0	0	468.664	0.743	1	30		JCEFRN
C=CCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@]23C[C@H]1CO	ZINC000036381593	563127779	/nfs/dbraw/zinc/12/77/79/563127779.db2.gz	DKUBNFALDCGZOI-LBDOCTSOSA-N	0	0	454.483	0.717	1	30		JCEFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@H](O)c2ccccc2)nc3NCC)[C@H](O)[C@@H]1O	ZINC000038156556	563132642	/nfs/dbraw/zinc/13/26/42/563132642.db2.gz	GUPHFJZEHZLAPY-IQIZDACOSA-N	0	0	466.498	0.099	1	30		JCEFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@@H](O)c2ccccc2)nc3NCC)[C@H](O)[C@@H]1O	ZINC000038156557	563132652	/nfs/dbraw/zinc/13/26/52/563132652.db2.gz	GUPHFJZEHZLAPY-TUUFUFLPSA-N	0	0	466.498	0.099	1	30		JCEFRN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@H]2[C@H]1CC1=C(C(=O)c3c(O)ccc(Cl)c3[C@]1(C)O)[C@H]2O	ZINC000038601573	563135142	/nfs/dbraw/zinc/13/51/42/563135142.db2.gz	GBKGBSLWTHWFAQ-RGOJUDCVSA-N	0	0	462.886	0.553	1	30		JCEFRN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@H]2[C@H]1CC1=C(C(=O)c3c(O)ccc(Cl)c3[C@]1(C)O)[C@H]2O	ZINC000038601575	563135128	/nfs/dbraw/zinc/13/51/28/563135128.db2.gz	GBKGBSLWTHWFAQ-KPFLYCTASA-N	0	0	462.886	0.553	1	30		JCEFRN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@H]2[C@@H](O)C3=C(C[C@H]21)[C@@](C)(O)c1c(Cl)ccc(O)c1C3=O	ZINC000038601577	563135130	/nfs/dbraw/zinc/13/51/30/563135130.db2.gz	GBKGBSLWTHWFAQ-YIXIPOPKSA-N	0	0	462.886	0.553	1	30		JCEFRN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@H]2[C@@H](O)C3=C(C[C@H]21)[C@@](C)(O)c1c(Cl)ccc(O)c1C3=O	ZINC000038601579	563135144	/nfs/dbraw/zinc/13/51/44/563135144.db2.gz	GBKGBSLWTHWFAQ-QFJVQVRJSA-N	0	0	462.886	0.553	1	30		JCEFRN
CC(=O)N[C@H](CC(C)C)C(=O)N[C@]1(Cc2ccccc2)CC(=O)N(OS(C)(=O)=O)C1=O	ZINC000038941481	563135775	/nfs/dbraw/zinc/13/57/75/563135775.db2.gz	NICZOQWNFQGYAP-OXQOHEQNSA-N	0	0	453.517	0.285	1	30		JCEFRN
COC(=O)C[C@@H]1C(C(=O)O[C@H]2C[C@@H]3C(C(=O)OC)=CO[C@@H](O)[C@@H]3[C@H]2C)=CO[C@@H](C)[C@H]1C=O	ZINC000039035492	563136027	/nfs/dbraw/zinc/13/60/27/563136027.db2.gz	OGVKQJQFXCWBTO-ZNIMCIPQSA-N	0	0	452.456	0.873	1	30		JCEFRN
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@]1(Cc2ccccc2)CC(=O)N(OS(C)(=O)=O)C1=O	ZINC000039182630	563136341	/nfs/dbraw/zinc/13/63/41/563136341.db2.gz	NICZOQWNFQGYAP-OXJNMPFZSA-N	0	0	453.517	0.285	1	30		JCEFRN
C=C(C(=O)O[C@H]1C[C@@]2(C)[C@H](O)CC[C@H](C=O)[C@@H]2[C@@H](O)[C@@H]1C(=C)C(=O)OC)[C@H](O)COC(C)=O	ZINC000039183108	560081849	/nfs/dbraw/zinc/08/18/49/560081849.db2.gz	DIHJNCJEIOMBSV-KPFZLZHSSA-N	0	0	468.499	0.081	1	30	biogenic,in-vitro	JCEFRN
C=CCOC(=O)/C=C/[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1	ZINC000040394589	563138809	/nfs/dbraw/zinc/13/88/09/563138809.db2.gz	RPPQVVJFNCBYNR-DXZHDSMQSA-N	0	0	474.514	0.452	1	30		JCEFRN
C=CCOC(=O)/C=C/[C@@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1	ZINC000040394590	563138821	/nfs/dbraw/zinc/13/88/21/563138821.db2.gz	RPPQVVJFNCBYNR-YEBYZSNHSA-N	0	0	474.514	0.452	1	30		JCEFRN
COc1cc(C(=O)/C=C/c2ccc(O)cc2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000040412537	563140980	/nfs/dbraw/zinc/14/09/80/563140980.db2.gz	GEIOURUAXDNAQH-PNRDEXEXSA-N	0	0	462.451	0.484	1	30		JCEFRN
COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCOS(C)(=O)=O	ZINC000040423299	563142365	/nfs/dbraw/zinc/14/23/65/563142365.db2.gz	IVNMNOZULIYBTB-ZDUSSCGKSA-N	0	0	460.530	0.382	1	30		JCEFRN
C[S+](C)CC(=O)CC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1)C(=O)[O-]	ZINC000040423398	563142355	/nfs/dbraw/zinc/14/23/55/563142355.db2.gz	OXVTZWDZBVBAPL-SQNIBIBYSA-O	0	0	453.537	0.555	1	30		JCEFRN
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C\C[N+](C)(C)C)SC[C@H]12)c1csc(N)n1	ZINC000040442318	563143815	/nfs/dbraw/zinc/14/38/15/563143815.db2.gz	AYTVKFGRFVPYNC-QXYQUVDBSA-O	0	0	481.580	0.077	1	30		JCEFRN
CC(=O)N[C@H](CC(C)C)C(=O)N[C@@]1(Cc2ccccc2)CC(=O)N(OS(C)(=O)=O)C1=O	ZINC000040499211	563144709	/nfs/dbraw/zinc/14/47/09/563144709.db2.gz	NICZOQWNFQGYAP-UZLBHIALSA-N	0	0	453.517	0.285	1	30		JCEFRN
C[C@@H]1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2CCCC3)[C@H](C(=O)[O-])C1	ZINC000040608802	563146845	/nfs/dbraw/zinc/14/68/45/563146845.db2.gz	QLJPTANYCVOQIO-LZQZEXGQSA-N	0	0	493.630	0.978	1	30		JCEFRN
C=C1c2cccc(O)c2C(=O)[C@]2(Cl)C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@@H]12	ZINC000040609640	563146824	/nfs/dbraw/zinc/14/68/24/563146824.db2.gz	YFBUKDCTMVDVKE-HMODXIGESA-N	0	0	460.870	0.326	1	30		JCEFRN
CO[C@]12[C@H]3N[C@H]3CN1c1c(c(O)c(/N=C3\C=CC(=O)C([N+](=O)[O-])=C3)c(C)c1O)[C@H]2COC(N)=O	ZINC000040685594	563147379	/nfs/dbraw/zinc/14/73/79/563147379.db2.gz	CQVDDMIICCODKD-GDWJTCODSA-N	0	0	471.426	0.474	1	30		JCEFRN
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(Cc2ccccc2)CC(=O)N(OS(C)(=O)=O)C1=O	ZINC000040718943	563147565	/nfs/dbraw/zinc/14/75/65/563147565.db2.gz	NICZOQWNFQGYAP-JXFKEZNVSA-N	0	0	453.517	0.285	1	30		JCEFRN
O=C(Cc1ccc([N+](=O)[O-])cc1)On1cc(F)c(=O)n(OC(=O)Cc2ccc([N+](=O)[O-])cc2)c1=O	ZINC000040737887	563147623	/nfs/dbraw/zinc/14/76/23/563147623.db2.gz	BPCPBBDVPUSHDP-UHFFFAOYSA-N	0	0	488.340	0.361	1	30		JCEFRN
N/C(CN1CCN(c2c(F)cc(N3C[C@H](CNC(=O)C(F)F)OC3=O)cc2F)CC1)=N\O	ZINC000040763416	563148048	/nfs/dbraw/zinc/14/80/48/563148048.db2.gz	CVYZJGSBCFELIO-NSHDSACASA-N	0	0	462.404	0.540	1	30		JCEFRN
Nc1n[nH]c(CCNOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])C2CCCC2)n1	ZINC000040810529	563148682	/nfs/dbraw/zinc/14/86/82/563148682.db2.gz	PKKLEXUXRQNJQG-QGZVFWFLSA-N	0	0	479.582	0.762	1	30		JCEFRN
C=CCNC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](NC=O)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C	ZINC000040859860	563149871	/nfs/dbraw/zinc/14/98/71/563149871.db2.gz	WODMGHZISACVBJ-HVTWWXFQSA-N	0	0	490.601	0.311	1	30		JCEFRN
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=N\O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000040877994	563152687	/nfs/dbraw/zinc/15/26/87/563152687.db2.gz	MFDKLAZZQSOZLC-LPHNZDMWSA-N	0	0	467.427	0.957	1	30		JCEFRN
COC[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1	ZINC000040937380	563158229	/nfs/dbraw/zinc/15/82/29/563158229.db2.gz	LGAOYYYWTTXCEX-DSETUZSISA-N	0	0	452.508	0.121	1	30		JCEFRN
CC[C@H](NC(=O)[C@H](COC)NC(=O)c1cc(C)on1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1	ZINC000040938489	563158519	/nfs/dbraw/zinc/15/85/19/563158519.db2.gz	ATRFBOYPAKKHFI-JWUHVGAXSA-N	0	0	466.535	0.512	1	30		JCEFRN
COC[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)C(C)C	ZINC000040938933	563158623	/nfs/dbraw/zinc/15/86/23/563158623.db2.gz	RXPFQRRDGOPDFW-AEFRCRGFSA-N	0	0	480.562	0.758	1	30		JCEFRN
COC[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](CC#N)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1	ZINC000040940041	563158871	/nfs/dbraw/zinc/15/88/71/563158871.db2.gz	SZHPGBPXLCRKCQ-JWUHVGAXSA-N	0	0	477.518	0.015	1	30		JCEFRN
CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC([C@@H](O)[C@@H](O)/C=C/Cc3ccccc3)=C(C)C2=O)[C@H]1O	ZINC000040949251	563159139	/nfs/dbraw/zinc/15/91/39/563159139.db2.gz	BPTRXUMKZNSACT-IEOXXUSNSA-N	0	0	493.512	0.836	1	30		JCEFRN
COC(=O)c1nc(C#CC2(O)CCCC2)n([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1	ZINC000040951789	563159768	/nfs/dbraw/zinc/15/97/68/563159768.db2.gz	MITKRYHQZNZZGT-DLVXIWMQSA-N	0	0	493.469	0.045	1	30		JCEFRN
O=C(NO)[C@H](CCCNS(=O)(=O)c1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1	ZINC000040973652	563161574	/nfs/dbraw/zinc/16/15/74/563161574.db2.gz	NVYQSYIBQGEVEY-INIZCTEOSA-N	0	0	463.484	0.876	1	30		JCEFRN
C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H]2OCO[C@@H]3[C@@H](OC)C(C)(C)[C@@H](CO)O[C@H]23)O[C@H](C)[C@@H]1C	ZINC000040973888	563161604	/nfs/dbraw/zinc/16/16/04/563161604.db2.gz	OBDAALQFQJRDKI-SBZOUALISA-N	0	0	459.536	0.307	1	30		JCEFRN
COC(=O)[C@H](Cc1ccccc1)O[C@@H](CC(C)C)C(=O)O[C@H]1C(=O)C(CO)=C[C@@H](O)[C@@H]1O	ZINC000040974468	563161753	/nfs/dbraw/zinc/16/17/53/563161753.db2.gz	WKPWSSVSBBBVAQ-JOTVOLILSA-N	0	0	450.484	0.337	1	30		JCEFRN
COC(=O)[C@H](Cc1ccccc1)O[C@H](CC(C)C)C(=O)O[C@H]1C(=O)C(CO)=C[C@@H](O)[C@@H]1O	ZINC000040974470	563161732	/nfs/dbraw/zinc/16/17/32/563161732.db2.gz	WKPWSSVSBBBVAQ-SACAXFFCSA-N	0	0	450.484	0.337	1	30		JCEFRN
COC(=O)[C@@H](Cc1ccccc1)O[C@@H](CC(C)C)C(=O)O[C@H]1C(=O)C(CO)=C[C@@H](O)[C@@H]1O	ZINC000040974473	563161729	/nfs/dbraw/zinc/16/17/29/563161729.db2.gz	WKPWSSVSBBBVAQ-SQAAOVBZSA-N	0	0	450.484	0.337	1	30		JCEFRN
COC(=O)[C@@H](Cc1ccccc1)O[C@H](CC(C)C)C(=O)O[C@H]1C(=O)C(CO)=C[C@@H](O)[C@@H]1O	ZINC000040974474	563161788	/nfs/dbraw/zinc/16/17/88/563161788.db2.gz	WKPWSSVSBBBVAQ-QEUPLWARSA-N	0	0	450.484	0.337	1	30		JCEFRN
O=C(C[C@H]1CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1)N1CC[C@@H](O)C1	ZINC000040975141	563161848	/nfs/dbraw/zinc/16/18/48/563161848.db2.gz	FXUWJFZELUGOAQ-NRDMVMEKSA-N	0	0	458.559	0.856	1	30		JCEFRN
O=C(C[C@@H]1CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1)N1CC[C@@H](O)C1	ZINC000040975143	563161853	/nfs/dbraw/zinc/16/18/53/563161853.db2.gz	FXUWJFZELUGOAQ-PBASOCQRSA-N	0	0	458.559	0.856	1	30		JCEFRN
COc1ccc(S(=O)(=O)NCCC[C@H](NS(=O)(=O)c2ccc(OC)cc2)C(=O)NO)cc1	ZINC000040976136	563162090	/nfs/dbraw/zinc/16/20/90/563162090.db2.gz	AHDKTZLZWZOZGC-SFHVURJKSA-N	0	0	487.556	0.615	1	30		JCEFRN
CC(=O)O[C@@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](O)C=C[C@]2(C)[C@H]1O	ZINC000042851668	563162917	/nfs/dbraw/zinc/16/29/17/563162917.db2.gz	KEYOAWSJOBZMKE-SPBIKBEHSA-N	0	0	480.510	0.318	1	30		JCEFRN
C=CC[C@@H]1C=C[C@H](O/N=C2/[C@H]3O[C@H]3[C@@H](O)[C@H]3[C@@H]2CCn2c(=O)n(-c4ccccc4)c(=O)n23)[C@@H](CO)O1	ZINC000042852151	563162947	/nfs/dbraw/zinc/16/29/47/563162947.db2.gz	ZPIPMUZGLPUOCH-NOVIOGFZSA-N	0	0	496.520	0.137	1	30		JCEFRN
C/C=C(/C)C(=O)O[C@H]1[C@H]2OC(=O)C[C@H]3[C@@H](C)[C@@H](O)[C@]4(O)OC[C@@]32[C@H]4[C@@]2(C)C(=O)C(=O)CC(C)[C@H]12	ZINC000042852294	563162954	/nfs/dbraw/zinc/16/29/54/563162954.db2.gz	SGZIVQRVNCEYKD-IFROXHCNSA-N	0	0	476.522	0.654	1	30		JCEFRN
C=C1[C@@H](O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]1(C)[C@H]([C@@H](O)[C@@H]3OC(C)=O)C(C)(C)[C@@H](OC(C)=O)C[C@@H]1O	ZINC000042852401	563162951	/nfs/dbraw/zinc/16/29/51/563162951.db2.gz	PMZZXCPKAICNIA-XGNFGCHASA-N	0	0	452.544	0.942	1	30		JCEFRN
C=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@H]1[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)C(=O)[C@H](O)C[C@]21C	ZINC000042852849	563162963	/nfs/dbraw/zinc/16/29/63/563162963.db2.gz	HLLAGFWSZYUWCI-ZELPOUIJSA-N	0	0	494.581	0.411	1	30		JCEFRN
CC(C)=CC(=O)[C@H]1[C@H]2OC(=O)C[C@H]3[C@@H](C)[C@@H](O)[C@]4(O)OC[C@]23[C@H]4[C@@]2(C)C(=O)C(=O)CC(C)[C@H]12	ZINC000042876704	563163126	/nfs/dbraw/zinc/16/31/26/563163126.db2.gz	BLIZZJZCZWEXOT-RDEBNYQXSA-N	0	0	460.523	0.928	1	30		JCEFRN
CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]23C[C@@](C)(O)[C@H](CC[C@H]2[C@@](C)(O)[C@@H]2[C@@H]4O[C@@H]4C(C)(C)[C@]21O)[C@H]3O	ZINC000042877497	563163129	/nfs/dbraw/zinc/16/31/29/563163129.db2.gz	UNNXYQQFBSBBGT-DVYZUMFWSA-N	0	0	468.543	0.297	1	30		JCEFRN
COc1ccc(-c2cc(Cc3ccccc3OC)c(N=NC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)nn2)cc1	ZINC000043074656	563166607	/nfs/dbraw/zinc/16/66/07/563166607.db2.gz	NSZQOYJTIQTYRV-QROXVOKCSA-N	0	0	498.536	0.585	1	30		JCEFRN
COCCCn1c2ccccc2nc1CN1c2ccccc2/C(=N\O[C@@H](CC(O)O)C(O)O)C1=O	ZINC000043119750	563167284	/nfs/dbraw/zinc/16/72/84/563167284.db2.gz	FKHVWOKDTXHMLX-KYVIQDPYSA-N	0	0	484.509	0.720	1	30		JCEFRN
COCCCn1c2ccccc2nc1CN1c2ccccc2/C(=N\O[C@H](CC(O)O)C(O)O)C1=O	ZINC000043119755	563167265	/nfs/dbraw/zinc/16/72/65/563167265.db2.gz	FKHVWOKDTXHMLX-MJOLOOBESA-N	0	0	484.509	0.720	1	30		JCEFRN
CC(C)[C@H]1NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@H](O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC1=O	ZINC000043195454	563168343	/nfs/dbraw/zinc/16/83/43/563168343.db2.gz	XAYAIRPNWPARFA-SNXWULOESA-N	0	0	471.620	0.715	1	30		JCEFRN
CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C=O)CC(C)C	ZINC000043524448	563170288	/nfs/dbraw/zinc/17/02/88/563170288.db2.gz	RQJSKBUCAIASQS-BZSNNMDCSA-N	0	0	483.610	0.187	1	30		JCEFRN
CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(=O)(=O)NC2CCCCCCC2)O1	ZINC000043599602	563170737	/nfs/dbraw/zinc/17/07/37/563170737.db2.gz	GIENCOCIXWBPHN-AIANPOQGSA-N	0	0	471.550	0.857	1	30		JCEFRN
COc1ccc(NS(=O)(=O)OC[C@]23OC(C)(C)O[C@H]2[C@@H]2OS(=O)(=O)O[C@@H]2CO3)cc1	ZINC000044181894	563171867	/nfs/dbraw/zinc/17/18/67/563171867.db2.gz	GQVYLADHIYATOX-NYTXWWLZSA-N	0	0	467.474	0.275	1	30		JCEFRN
OCOCN(CC(F)(F)F)c1nc(N(CO)CC(F)(F)F)nc(N(CO)CC(F)(F)F)n1	ZINC000044220507	563171955	/nfs/dbraw/zinc/17/19/55/563171955.db2.gz	RFLZZGBOUXLBHA-UHFFFAOYSA-N	0	0	492.299	0.801	1	30		JCEFRN
CC(=O)O[C@H]1C[C@H](O)[C@H](C)[C@@H]2[C@@H](O)[C@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)C[C@H](OC(C)=O)[C@@H](O)[C@@]12C	ZINC000044352328	563172199	/nfs/dbraw/zinc/17/21/99/563172199.db2.gz	JMGUUPQUFWUZHN-YAKPUAGQSA-N	0	0	482.526	0.398	1	30		JCEFRN
C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O)C=C(C)[C@@H]2[C@@H](OC(=O)C=C(C)C)[C@H]3OC(=O)C[C@@H]14	ZINC000044387331	563172397	/nfs/dbraw/zinc/17/23/97/563172397.db2.gz	UDYDQIYSNNAQSU-YSSSMICESA-N	0	0	476.522	0.366	1	30		JCEFRN
C=C1[C@@H](O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]1(C)[C@H]([C@@H](O)[C@@H]3OC(C)=O)C(C)(C)[C@@H](O)C[C@@H]1O	ZINC000044388113	563172454	/nfs/dbraw/zinc/17/24/54/563172454.db2.gz	BFHFKHSUQILWLL-XGNFGCHASA-N	0	0	452.544	0.942	1	30		JCEFRN
C=C[C@]1(C)C=C2C(=O)C[C@@H]3[C@](C)(C[C@@H](O)C(=O)[C@]3(C)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2CC1	ZINC000044405871	563172563	/nfs/dbraw/zinc/17/25/63/563172563.db2.gz	RRKQWRHEVFONFZ-ACVYZYMNSA-N	0	0	494.581	0.267	1	30		JCEFRN
C=C1[C@@H](O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]1(C)[C@H]([C@@H](O)[C@@H]3OC(C)=O)C(C)(C)[C@@H](O)C[C@@H]1OC(C)=O	ZINC000044406661	563172675	/nfs/dbraw/zinc/17/26/75/563172675.db2.gz	HECWDTDKEDBDEH-XGNFGCHASA-N	0	0	452.544	0.942	1	30		JCEFRN
O=c1n2n(c(=O)n1-c1ccccc1)[C@H]1[C@H](O)[C@@H]3O[C@@H]3/C(=N/OC[C@@H](O)COCc3ccco3)[C@H]1CC2	ZINC000044416779	563172665	/nfs/dbraw/zinc/17/26/65/563172665.db2.gz	CHPMWHILVPKHKX-WNFWAHLLSA-N	0	0	498.492	0.047	1	30		JCEFRN
O=c1n2n(c(=O)n1-c1ccccc1)[C@@H]1[C@H](O)[C@@H]3O[C@@H]3/C(=N/OC[C@@H](O)COCc3ccco3)[C@H]1CC2	ZINC000044416782	563172685	/nfs/dbraw/zinc/17/26/85/563172685.db2.gz	CHPMWHILVPKHKX-WNCJMQSMSA-N	0	0	498.492	0.047	1	30		JCEFRN
CC(=O)O[C@@H]1[C@@H](CNC(=O)c2ccccc2)O[C@@H](C2=CC(=O)C=CC2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000044418368	563172693	/nfs/dbraw/zinc/17/26/93/563172693.db2.gz	YMAKXBVXTJQTBZ-KNOCVWDGSA-N	0	0	499.472	0.613	1	30		JCEFRN
CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@]35[C@H]4[C@@H](OC(=O)CC(C)C)C(=O)O[C@@H]5C[C@@H]12	ZINC000044419045	291434879	/nfs/dbraw/zinc/43/48/79/291434879.db2.gz	KYZOEAVZQJUNIL-DQVMPRLHSA-N	0	0	478.538	0.529	1	30	biogenic,in-vitro	JCEFRN
Cc1c[nH]c2ncnc(N3CCN(C(=NC#N)Nc4cccc(S(=O)(=O)NCCO)c4)[C@@H](C)C3)c12	ZINC000045245528	563181675	/nfs/dbraw/zinc/18/16/75/563181675.db2.gz	DHODDWMFDDAHDC-INIZCTEOSA-N	0	0	497.585	0.806	1	30		JCEFRN
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=N\O)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000045260031	563183117	/nfs/dbraw/zinc/18/31/17/563183117.db2.gz	MFDKLAZZQSOZLC-GSQKERPNSA-N	0	0	467.427	0.957	1	30		JCEFRN
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=N\O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000045284214	563183638	/nfs/dbraw/zinc/18/36/38/563183638.db2.gz	MFDKLAZZQSOZLC-RMZBHBSOSA-N	0	0	467.427	0.957	1	30		JCEFRN
CC1(C)CC(=O)C2C(=Nc3nnc([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)n3[C@H]2c2ccc(Cl)cc2)C1	ZINC000045284830	563183690	/nfs/dbraw/zinc/18/36/90/563183690.db2.gz	DDGWRHMBRPGBBT-XXQMMXQMSA-N	0	0	478.933	0.698	1	30		JCEFRN
CC1(C)CC(=O)C2=C(C1)N=C1NN=C([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1[C@@H]2c1ccc(Cl)cc1	ZINC000045284832	563183694	/nfs/dbraw/zinc/18/36/94/563183694.db2.gz	DDGWRHMBRPGBBT-DBDQLMEASA-N	0	0	478.933	0.049	1	30		JCEFRN
CC1(C)CC(=O)C2=C(C1)N=C1NN=C([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)N1[C@H]2c1ccc(Cl)cc1	ZINC000045287912	563184323	/nfs/dbraw/zinc/18/43/23/563184323.db2.gz	DDGWRHMBRPGBBT-VINWQNLFSA-N	0	0	478.933	0.049	1	30		JCEFRN
CC1(C)CC(=O)C2C(=Nc3nnc([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)n3[C@@H]2c2ccc(Cl)cc2)C1	ZINC000045287914	563184294	/nfs/dbraw/zinc/18/42/94/563184294.db2.gz	DDGWRHMBRPGBBT-GYFISPQKSA-N	0	0	478.933	0.698	1	30		JCEFRN
CN1C[C@@H](OC(=O)N2CC=CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1	ZINC000045288553	563184446	/nfs/dbraw/zinc/18/44/46/563184446.db2.gz	FQSNZGGDFVIKEV-UFYCRDLUSA-N	0	0	457.531	0.538	1	30		JCEFRN
CC1(C)CC(=O)C2=C(C1)N=C1NN=C([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1[C@H]2c1ccc(Cl)cc1	ZINC000045289659	563184691	/nfs/dbraw/zinc/18/46/91/563184691.db2.gz	DDGWRHMBRPGBBT-LZBKUMLDSA-N	0	0	478.933	0.049	1	30		JCEFRN
CC1(C)CC(=O)C2C(=Nc3nnc([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)n3[C@@H]2c2ccc(Cl)cc2)C1	ZINC000045289662	563184760	/nfs/dbraw/zinc/18/47/60/563184760.db2.gz	DDGWRHMBRPGBBT-RXABAKJHSA-N	0	0	478.933	0.698	1	30		JCEFRN
CN1C[C@@H](OC(=O)N2CCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1	ZINC000045321457	563188234	/nfs/dbraw/zinc/18/82/34/563188234.db2.gz	YYMXPNNILUETLE-UFYCRDLUSA-N	0	0	459.547	0.762	1	30		JCEFRN
O=C(NO)c1cnc(N2CCN([C@@H](/C=C/c3ccccc3)C(=O)N3CCOCC3)CC2)nc1	ZINC000045348344	563191509	/nfs/dbraw/zinc/19/15/09/563191509.db2.gz	WDNIARNXVUISAD-YJJPMGAVSA-N	0	0	452.515	0.658	1	30		JCEFRN
O=C(NO)c1cnc(N2CCN([C@H](/C=C/c3ccccc3)C(=O)N3CCOCC3)CC2)nc1	ZINC000045348347	563191507	/nfs/dbraw/zinc/19/15/07/563191507.db2.gz	WDNIARNXVUISAD-ROUKRRSUSA-N	0	0	452.515	0.658	1	30		JCEFRN
CC(C)C[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)NO	ZINC000045354785	563192239	/nfs/dbraw/zinc/19/22/39/563192239.db2.gz	XWTJFHFTZVAERF-GJZGRUSLSA-N	0	0	485.929	0.351	1	30		JCEFRN
CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC([C@@H](O)[C@@H](O)C=C3CCCCC3)=C(C)C2=O)[C@H]1O	ZINC000045505892	563196401	/nfs/dbraw/zinc/19/64/01/563196401.db2.gz	JAVITOCBEBSDPW-ZRNVYHGVSA-N	0	0	471.506	0.927	1	30		JCEFRN
CCNC(=O)[C@H]1O[C@H](n2cnc3c2nc(C#Cc2cccc4ccccc24)nc3N)[C@H](O)[C@@H]1O	ZINC000048998945	563196747	/nfs/dbraw/zinc/19/67/47/563196747.db2.gz	LSPIHDRNXJOIAM-VKDGWMQASA-N	0	0	458.478	0.717	1	30		JCEFRN
CCNC(=O)[C@H]1O[C@H](n2cnc3c2nc(C#Cc2ccc(C(F)(F)F)cc2)nc3N)[C@H](O)[C@@H]1O	ZINC000049000073	563196955	/nfs/dbraw/zinc/19/69/55/563196955.db2.gz	XUGAOLISVOOLRS-QOIOWGMHSA-N	0	0	476.415	0.582	1	30		JCEFRN
Nc1nc(NN=Cc2cc(Br)cs2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049020197	563197547	/nfs/dbraw/zinc/19/75/47/563197547.db2.gz	HYZPDVHGNVAHPU-FMIBPLKOSA-N	0	0	470.309	0.290	1	30		JCEFRN
C#CCN(C)C(=O)C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1	ZINC000049035247	563198681	/nfs/dbraw/zinc/19/86/81/563198681.db2.gz	KURIXYQCCHLXJD-UHFFFAOYSA-N	0	0	463.556	0.823	1	30		JCEFRN
CC#CCOc1ccc(S(=O)(=O)N[C@H](CCN2C(=O)c3ccccc3C2=O)C(=O)NO)cc1	ZINC000049068565	563200971	/nfs/dbraw/zinc/20/09/71/563200971.db2.gz	MWMRJYLEVAWDDL-LJQANCHMSA-N	0	0	471.491	0.927	1	30		JCEFRN
N#Cc1c(N)nc(S[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)c(C#N)c1-c1ccc(Br)cc1	ZINC000049070893	563201283	/nfs/dbraw/zinc/20/12/83/563201283.db2.gz	UXRUPGBCKFGHRY-NNXQTKTDSA-N	0	0	479.312	0.686	1	30		JCEFRN
N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ncc(Br)s2)CC1	ZINC000049089409	563201879	/nfs/dbraw/zinc/20/18/79/563201879.db2.gz	CDXAFUOOQBRUGE-GFCCVEGCSA-N	0	0	488.437	0.909	1	30		JCEFRN
N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1	ZINC000049090075	563202086	/nfs/dbraw/zinc/20/20/86/563202086.db2.gz	XGFMNMFHPGJVEA-QGZVFWFLSA-N	0	0	460.560	0.461	1	30		JCEFRN
CC(=O)NCC(=O)COc1cc(O)c2c(c1)CCCC(=O)C(=O)C(=O)CC[C@@H](C)[C@H](C)OC2=O	ZINC000049113879	563202708	/nfs/dbraw/zinc/20/27/08/563202708.db2.gz	CLCKAGZIABHPCB-ALAFLETCSA-N	0	0	475.494	0.922	1	30		JCEFRN
CCCCCCCCCCNc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c(=O)[nH]1	ZINC000049774536	563203494	/nfs/dbraw/zinc/20/34/94/563203494.db2.gz	HFCVEERZBULTMS-AEVYOOLXSA-N	0	0	451.524	0.644	1	30		JCEFRN
CO[C@]12[C@@H]3N[C@@H]3CN1c1c(c(O)c(N=C3C=CC(=[NH+]CC(=O)[O-])C=C3)c(C)c1O)[C@@H]2COC(N)=O	ZINC000053271141	563205489	/nfs/dbraw/zinc/20/54/89/563205489.db2.gz	UUEPGBSURYRTMJ-IFFCHPPESA-N	0	0	483.481	0.826	1	30		JCEFRN
CO[C@@]12[C@@H]3N[C@@H]3CN1c1c(c(O)c(N=C3C=CC(=[NH+]CC(=O)[O-])C=C3)c(C)c1O)[C@@H]2COC(N)=O	ZINC000053271144	563205447	/nfs/dbraw/zinc/20/54/47/563205447.db2.gz	UUEPGBSURYRTMJ-LWUUPINRSA-N	0	0	483.481	0.826	1	30		JCEFRN
CO[C@]12[C@@H]3N[C@@H]3CN1c1c(c(O)c(N=C3C=CC(=NC(N)=O)C=C3)c(C)c1O)[C@@H]2COC(N)=O	ZINC000053271357	563205487	/nfs/dbraw/zinc/20/54/87/563205487.db2.gz	FPSQHOHHYWQDJH-YBRVGAOZSA-N	0	0	468.470	0.820	1	30		JCEFRN
CO[C@@]12[C@@H]3N[C@@H]3CN1c1c(c(O)c(N=C3C=CC(=NC(N)=O)C=C3)c(C)c1O)[C@@H]2COC(N)=O	ZINC000053271359	563205453	/nfs/dbraw/zinc/20/54/53/563205453.db2.gz	FPSQHOHHYWQDJH-MNKIOEDSSA-N	0	0	468.470	0.820	1	30		JCEFRN
C=C(C(=O)OC)[C@H]1C[C@H]2O[C@@](O)(/C(C)=C\C(=O)/C=C(/C)C[C@H]3OC(=O)[C@@]24O[C@H]34)[C@@H]1OC(C)=O	ZINC000058475537	563206521	/nfs/dbraw/zinc/20/65/21/563206521.db2.gz	LLTUVULYEDWJJW-NYKDOBTDSA-N	0	0	462.451	0.669	1	30		JCEFRN
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