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)OC(=O)CCc1ccc(C=NN=c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3[nH]2)cc1	ZINC000012405507	561710629	/nfs/dbraw/zinc/71/06/29/561710629.db2.gz	RJSQEVVKXNEOSR-NXGIVNCDSA-N	0	1	513.555	0.740	1	30		KCEFMN
COC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C	ZINC000013442644	561712870	/nfs/dbraw/zinc/71/28/70/561712870.db2.gz	OOMNDFSUKBZAFZ-VJANTYMQSA-N	0	1	512.698	0.523	1	30		KCEFMN
C=CCO[C@@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@H](CN[C@H]1c2ccccc2C[C@H]1O)OCC=C	ZINC000014945935	561743347	/nfs/dbraw/zinc/74/33/47/561743347.db2.gz	HDNRAKUAFKNZFK-KFNSJQBCSA-N	0	1	538.641	0.873	1	30		KCEFMN
COC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)c(C)c1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C	ZINC000014952432	561746398	/nfs/dbraw/zinc/74/63/98/561746398.db2.gz	AGJSNMGHAVDLRQ-IWFBPKFRSA-N	0	1	556.751	0.845	1	30		KCEFMN
COC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1ccc(O)c(C)c1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C	ZINC000014952436	561746420	/nfs/dbraw/zinc/74/64/20/561746420.db2.gz	AGJSNMGHAVDLRQ-HUUJSLGLSA-N	0	1	556.751	0.845	1	30		KCEFMN
Nc1cccc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4scnc4CSCC[NH3+])CS[C@H]23)[nH+]1	ZINC000018163548	561758183	/nfs/dbraw/zinc/75/81/83/561758183.db2.gz	JOXAVGLMHKTDEC-DWVKKRMSSA-N	0	1	567.700	0.979	1	30		KCEFMN
CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-])NC[C@@H]([NH3+])CS	ZINC000022450214	561759199	/nfs/dbraw/zinc/75/91/99/561759199.db2.gz	SIEXHGZWGJLLAC-OSTWSGHESA-N	0	1	517.714	0.880	1	30	in-vivo	KCEFMN
CC(C)(C)[C@H]([NH2+]C[C@@H](N)CS)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000022938240	561760894	/nfs/dbraw/zinc/76/08/94/561760894.db2.gz	SWMJHZDPPZYMMV-DOADOZAASA-N	0	1	507.657	0.036	1	30		KCEFMN
CC[C@@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-])NC[C@@H]([NH3+])CS	ZINC000022939379	561760889	/nfs/dbraw/zinc/76/08/89/561760889.db2.gz	SIEXHGZWGJLLAC-RQXATKFSSA-N	0	1	517.714	0.880	1	30		KCEFMN
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(SCSc3cc(N)nc(N)[nH+]3)CS[C@@H]12)c1csc(N)n1	ZINC000026249375	561773948	/nfs/dbraw/zinc/77/39/48/561773948.db2.gz	HLKHOYGAAKDYPG-PRHIETCFSA-N	0	1	569.676	0.209	1	30		KCEFMN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(SCSc3cc(N)nc(N)[nH+]3)CS[C@@H]12)c1csc(N)n1	ZINC000026249382	561773938	/nfs/dbraw/zinc/77/39/38/561773938.db2.gz	HLKHOYGAAKDYPG-GSHSLOTKSA-N	0	1	569.676	0.209	1	30		KCEFMN
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(SCSc3cc(N)nc(N)[nH+]3)CS[C@H]12)c1csc(N)n1	ZINC000026249389	561773893	/nfs/dbraw/zinc/77/38/93/561773893.db2.gz	HLKHOYGAAKDYPG-LZJZIJPRSA-N	0	1	569.676	0.209	1	30		KCEFMN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(SCSc3cc(N)nc(N)[nH+]3)CS[C@H]12)c1csc(N)n1	ZINC000026249395	561773953	/nfs/dbraw/zinc/77/39/53/561773953.db2.gz	HLKHOYGAAKDYPG-ZXVMAESKSA-N	0	1	569.676	0.209	1	30		KCEFMN
CC(C)(C)[C@H]([NH2+]C[C@@H](N)CS)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-]	ZINC000026388863	561785191	/nfs/dbraw/zinc/78/51/91/561785191.db2.gz	SHPJZFRGYYTFJF-YSTOQKLRSA-N	0	1	542.724	0.205	1	30		KCEFMN
CN(C)C(=O)CC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH2+]C[C@@H](N)CS)C(C)(C)C)C(=O)[O-]	ZINC000026393135	561786243	/nfs/dbraw/zinc/78/62/43/561786243.db2.gz	FPGQOPQFYFPTBS-XWSHUIEDSA-N	0	1	535.711	0.639	1	30		KCEFMN
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCNCC2)C(=O)NO)cc1	ZINC000026403465	561789114	/nfs/dbraw/zinc/78/91/14/561789114.db2.gz	UYZJHIMWVUKUOA-HXUWFJFHSA-N	0	1	534.591	0.701	1	30		KCEFMN
CC(C)(C)[C@H]([NH2+]C[C@@H](N)CS)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)[O-]	ZINC000026470631	561790459	/nfs/dbraw/zinc/79/04/59/561790459.db2.gz	SWMJHZDPPZYMMV-FTEYMNFISA-N	0	1	507.657	0.036	1	30		KCEFMN
CCCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C(C)C)[C@@H]1C[C@@H](Cc2ccccc2)C(=O)O1	ZINC000026472050	561790716	/nfs/dbraw/zinc/79/07/16/561790716.db2.gz	FRYFUHDMMWOHNM-QCOASTRSSA-N	0	1	631.775	0.317	1	30		KCEFMN
CCCCCC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCC(N)=O)C(=O)OC)C(=O)[O-]	ZINC000026578837	561803852	/nfs/dbraw/zinc/80/38/52/561803852.db2.gz	IJSCISRMHJAJIZ-XQUALCHDSA-N	0	1	619.764	0.463	1	30		KCEFMN
CCCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCC(N)=O)C(=O)OC)C(=O)[O-]	ZINC000026578838	561803814	/nfs/dbraw/zinc/80/38/14/561803814.db2.gz	IJSCISRMHJAJIZ-ZJZGAYNASA-N	0	1	619.764	0.463	1	30		KCEFMN
C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCNC(=O)CC[P@](=O)([O-])O)CC2)C1	ZINC000027521957	561864284	/nfs/dbraw/zinc/86/42/84/561864284.db2.gz	PEYZWROTUVWOQI-RXVVDRJESA-N	0	1	629.721	0.304	1	30		KCEFMN
C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCNC(=O)CC[P@](=O)([O-])O)CC2)C1	ZINC000027521959	561864301	/nfs/dbraw/zinc/86/43/01/561864301.db2.gz	PEYZWROTUVWOQI-NQIIRXRSSA-N	0	1	629.721	0.304	1	30		KCEFMN
C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCNC(=O)CC[P@](=O)([O-])O)CC2)C1	ZINC000027521961	561864323	/nfs/dbraw/zinc/86/43/23/561864323.db2.gz	PEYZWROTUVWOQI-GHTZIAJQSA-N	0	1	629.721	0.304	1	30		KCEFMN
C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCNC(=O)CC[P@](=O)([O-])O)CC2)C1	ZINC000027521963	561864326	/nfs/dbraw/zinc/86/43/26/561864326.db2.gz	PEYZWROTUVWOQI-WIYYLYMNSA-N	0	1	629.721	0.304	1	30		KCEFMN
CSCC[C@H]([NH3+])C(=O)N([O-])C[C@H]1O[C@@H](Cn2cnc3c2ncnc3NCc2ccccc2)[C@H](O)[C@@H]1O	ZINC000028022427	561898769	/nfs/dbraw/zinc/89/87/69/561898769.db2.gz	WENOOOPKIRLVMY-VBYALHQYSA-N	0	1	517.612	0.226	1	30		KCEFMN
CC[C@H](C)[C@H]([NH3+])C(=O)N([O-])C[C@H]1O[C@@H](CCn2cnc3c2ncnc3NCc2ccccc2)[C@H](O)[C@@H]1O	ZINC000028086273	561899142	/nfs/dbraw/zinc/89/91/42/561899142.db2.gz	QIDZYZASFDBAFP-QAOYVEDXSA-N	0	1	513.599	0.909	1	30		KCEFMN
CSCC[C@H]([NH3+])C(=O)N([O-])C[C@H]1O[C@@H](CCn2cnc3c2ncnc3NCc2ccccc2)[C@H](O)[C@@H]1O	ZINC000028092880	561900235	/nfs/dbraw/zinc/90/02/35/561900235.db2.gz	ADHOTZPMNQMLNR-GCGJSEPQSA-N	0	1	531.639	0.616	1	30		KCEFMN
[NH3+][C@@H](CS)C(=O)S[C@@H]1CC(=O)N(CCCC[C@H](NC(=O)CNC(=O)c2cccc(I)c2)C(=O)[O-])C1=O	ZINC000028099557	561901365	/nfs/dbraw/zinc/90/13/65/561901365.db2.gz	VFOWLKWBRPWFMD-HRCADAONSA-N	0	1	650.517	0.405	1	30		KCEFMN
[NH3+][C@@H](CS)C(=O)S[C@H]1CC(=O)N(CCCC[C@@H](NC(=O)CNC(=O)c2cccc(I)c2)C(=O)[O-])C1=O	ZINC000028107173	561902433	/nfs/dbraw/zinc/90/24/33/561902433.db2.gz	VFOWLKWBRPWFMD-XHSDSOJGSA-N	0	1	650.517	0.405	1	30		KCEFMN
CN1CCN(CCNC(=S)Nc2ccc(S(=O)(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)CC1	ZINC000028523233	561930006	/nfs/dbraw/zinc/93/00/06/561930006.db2.gz	YMPUVGYHUXGJOU-UHFFFAOYSA-N	0	1	526.710	0.758	1	30		KCEFMN
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=[NH+]CC(O)CN2)c1)c1cc(Cl)cc(Br)c1O	ZINC000028714211	561954752	/nfs/dbraw/zinc/95/47/52/561954752.db2.gz	IJCLIKANGQOCLK-MRXNPFEDSA-N	0	1	569.800	0.806	1	30		KCEFMN
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=[NH+]CC(O)CN2)c1)c1cc(Br)cc(Cl)c1O	ZINC000028714268	561954958	/nfs/dbraw/zinc/95/49/58/561954958.db2.gz	QJRITOQZSDZOAP-MRXNPFEDSA-N	0	1	569.800	0.806	1	30		KCEFMN
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=[NH+]CC(O)CN2)c1)c1cc(Br)cc(Br)c1O	ZINC000028714282	561954942	/nfs/dbraw/zinc/95/49/42/561954942.db2.gz	SKJCBBFQVYENKE-MRXNPFEDSA-N	0	1	614.251	0.915	1	30		KCEFMN
Nc1cccc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4ccnc(SCC[NH3+])n4)CS[C@H]23)[nH+]1	ZINC000028771242	561961494	/nfs/dbraw/zinc/96/14/94/561961494.db2.gz	PSGRDWUCMSGFDT-LOBWNANLSA-N	0	1	548.632	0.171	1	30		KCEFMN
Nc1cccc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc(CSCC[NH3+])cs4)CS[C@H]23)[nH+]1	ZINC000028771878	561961517	/nfs/dbraw/zinc/96/15/17/561961517.db2.gz	QZPUTEPHHRWBSP-DWVKKRMSSA-N	0	1	567.700	0.979	1	30		KCEFMN
Nc1nc(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	ZINC000028771937	561961507	/nfs/dbraw/zinc/96/15/07/561961507.db2.gz	YFXTYIKAIIFHLJ-HQGGCZRKSA-N	0	1	582.715	0.561	1	30		KCEFMN
Nc1cccc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cncc(SCC[NH3+])n4)CS[C@H]23)[nH+]1	ZINC000028772099	561961603	/nfs/dbraw/zinc/96/16/03/561961603.db2.gz	PFOBYDJSBBSCGE-CDOVDWRASA-N	0	1	548.632	0.171	1	30		KCEFMN
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4snnc4CSCC[NH3+])CS[C@H]23)cs1	ZINC000028772201	561961638	/nfs/dbraw/zinc/96/16/38/561961638.db2.gz	UARXIHHRTYOESR-UPRLUYEASA-N	0	1	574.717	0.435	1	30		KCEFMN
Nc1cccc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4snnc4CSCC[NH3+])CS[C@H]23)[nH+]1	ZINC000028772216	561961611	/nfs/dbraw/zinc/96/16/11/561961611.db2.gz	KTAZPGCENAAJIN-BGZQYGJUSA-N	0	1	568.688	0.374	1	30		KCEFMN
Nc1cccc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nccnc4SCC[NH3+])CS[C@H]23)[nH+]1	ZINC000028772219	561961628	/nfs/dbraw/zinc/96/16/28/561961628.db2.gz	HCEIVIYEVRQRDA-KQUDGDNTSA-N	0	1	548.632	0.171	1	30		KCEFMN
C=C1[C@H](n2ccc([N-]C(=O)O[C@@H](C)[C@@H](NC(=O)[C@@H]([NH3+])CC3CCCCC3)C(=O)OC(C)C)nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821205	561966272	/nfs/dbraw/zinc/96/62/72/561966272.db2.gz	XZIDSYWDZKSXFT-KJAAZQAASA-N	0	1	579.651	0.721	1	30		KCEFMN
Nc1cccc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc(CSCC[NH3+])ns4)CS[C@H]23)[nH+]1	ZINC000029202933	562004801	/nfs/dbraw/zinc/00/48/01/562004801.db2.gz	FBEPUYDDOCDHQO-BGZQYGJUSA-N	0	1	568.688	0.374	1	30		KCEFMN
Nc1cccc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4ccncc4CSCC[NH3+])CS[C@H]23)[nH+]1	ZINC000029203408	562004743	/nfs/dbraw/zinc/00/47/43/562004743.db2.gz	SNFBKZNBHQDMFE-VFYRPSQSSA-N	0	1	561.671	0.917	1	30		KCEFMN
COc1nc(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	ZINC000029204442	562004911	/nfs/dbraw/zinc/00/49/11/562004911.db2.gz	DERNZEIDLSNLQL-LOBWNANLSA-N	0	1	597.726	0.988	1	30		KCEFMN
Nc1cccc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc(SCCC[NH3+])ns4)CS[C@H]23)[nH+]1	ZINC000029205778	562005042	/nfs/dbraw/zinc/00/50/42/562005042.db2.gz	LCGFNFXTGZFGAN-OOBLCDADSA-N	0	1	568.688	0.623	1	30		KCEFMN
Nc1cccc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc(SCC[NH3+])ns4)CS[C@H]23)[nH+]1	ZINC000029206011	562005170	/nfs/dbraw/zinc/00/51/70/562005170.db2.gz	VXGVOOQIMFVKFG-ZQJCLXBRSA-N	0	1	554.661	0.233	1	30		KCEFMN
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000029332004	562014000	/nfs/dbraw/zinc/01/40/00/562014000.db2.gz	KHYHTTXGZHXABS-PMVMPFDFSA-N	0	1	519.606	0.614	1	30		KCEFMN
CCCCCCCC(=O)OC[C@@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N1CCC2(CN(S(C)(=O)=O)c3ccccc32)CC1	ZINC000036349066	562057859	/nfs/dbraw/zinc/05/78/59/562057859.db2.gz	BLPKCTUIBPMCBD-XZOQPEGZSA-N	0	1	623.773	0.151	1	30		KCEFMN
CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N1CCC2(CN(S(C)(=O)=O)c3ccccc32)CC1	ZINC000036349070	562057865	/nfs/dbraw/zinc/05/78/65/562057865.db2.gz	BLPKCTUIBPMCBD-GOTSBHOMSA-N	0	1	623.773	0.151	1	30		KCEFMN
CC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C#N)Cc1nn[nH]n1	ZINC000036380869	562059753	/nfs/dbraw/zinc/05/97/53/562059753.db2.gz	WPNCWRFIAFXZPA-QANKJYHBSA-N	0	1	501.979	0.822	1	30		KCEFMN
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](O)C4=C(C(=O)C(OC)C(=C)C4=O)[C@H]([C@@H]1C2)N3C	ZINC000042805382	562089213	/nfs/dbraw/zinc/08/92/13/562089213.db2.gz	GBUWZFVJCKIAMH-TVNZNNQYSA-N	0	1	591.617	0.626	1	30		KCEFMN
CC(=O)O[C@@H]1C2=C(C)C(=O)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(CO)C1=O)C2(C)C	ZINC000042809116	565111258	/nfs/dbraw/zinc/11/12/58/565111258.db2.gz	ZHZHEIMQSMKZHA-KSGSGGQMSA-N	0	1	600.617	0.833	1	30	biogenic,in-vitro	KCEFMN
CC(C)(C)OC(=O)CCc1ccc(C=NN=c2nc(N)c3ncn([C@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3[nH]2)cc1	ZINC000049015814	562663285	/nfs/dbraw/zinc/66/32/85/562663285.db2.gz	RJSQEVVKXNEOSR-BDFCWKAASA-N	0	1	513.555	0.740	1	30		KCEFMN
C=CCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1COC(c2ccccc2)=N1	ZINC000049767919	562677789	/nfs/dbraw/zinc/67/77/89/562677789.db2.gz	VKIOBOKYAYEJPR-SDHOMARFSA-N	0	1	572.622	0.856	1	30		KCEFMN
C=CCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]1COC(c2ccccc2)=N1	ZINC000049767921	562677777	/nfs/dbraw/zinc/67/77/77/562677777.db2.gz	VKIOBOKYAYEJPR-CCDWMCETSA-N	0	1	572.622	0.856	1	30		KCEFMN
CCCCC#Cc1nc2c(ncn2[C@H]2O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049771166	562677969	/nfs/dbraw/zinc/67/79/69/562677969.db2.gz	UTPPILOHDMJGIZ-OSQUDBTFSA-N	0	1	539.615	0.161	1	30		KCEFMN
CCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049771167	562677997	/nfs/dbraw/zinc/67/79/97/562677997.db2.gz	UTPPILOHDMJGIZ-DWQVYQSMSA-N	0	1	539.615	0.161	1	30		KCEFMN
C=C[C@@H]1[C@H](CC2=NCCc3c4ccccc4[nH]c32)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000049877352	562690118	/nfs/dbraw/zinc/69/01/18/562690118.db2.gz	KWPBQSXTICIPDO-ZAMFKGAISA-N	0	1	528.558	0.551	1	30		KCEFMN
C=C[C@H]1[C@H](CC2=NCCc3c4ccccc4[nH]c32)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000049877354	562690116	/nfs/dbraw/zinc/69/01/16/562690116.db2.gz	KWPBQSXTICIPDO-VUVGFSIXSA-N	0	1	528.558	0.551	1	30		KCEFMN
C=C[C@@H]1[C@@H](CC2=NCCc3c4ccccc4[nH]c32)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000049877356	562690127	/nfs/dbraw/zinc/69/01/27/562690127.db2.gz	KWPBQSXTICIPDO-FQHIONDPSA-N	0	1	528.558	0.551	1	30	biogenic,in-vitro	KCEFMN
C=C[C@H]1[C@@H](CC2=NCCc3c4ccccc4[nH]c32)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000049877358	562690132	/nfs/dbraw/zinc/69/01/32/562690132.db2.gz	KWPBQSXTICIPDO-XHNCKLAVSA-N	0	1	528.558	0.551	1	30		KCEFMN
C=C(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-])[C@@H](C)CC	ZINC000049889467	562692149	/nfs/dbraw/zinc/69/21/49/562692149.db2.gz	FFVFUARGMRHEOW-HFYXWKFHSA-N	0	1	715.897	0.018	1	30		KCEFMN
Cc1ccc(S(=O)(=O)n2cc(CCOc3nc4c(ncn4[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c(NC(=N)N)n3)c3ccccc32)cc1	ZINC000060246234	562702609	/nfs/dbraw/zinc/70/26/09/562702609.db2.gz	NUDAONZFDSLTMY-HUBRGWSESA-N	0	1	622.664	0.464	1	30		KCEFMN
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(OC[C@H](O)CO)c4C[C@H]3C[C@@H]12	ZINC000071281803	562716735	/nfs/dbraw/zinc/71/67/35/562716735.db2.gz	YTWAQHCXMCQRCC-RDYINLOKSA-N	0	1	623.659	0.212	1	30		KCEFMN
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(OC[C@@H](O)CO)c4C[C@H]3C[C@@H]12	ZINC000071281805	562716785	/nfs/dbraw/zinc/71/67/85/562716785.db2.gz	YTWAQHCXMCQRCC-YPIIJPSFSA-N	0	1	623.659	0.212	1	30		KCEFMN
CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1cnc[nH]1)C(C)C	ZINC000073198627	562735716	/nfs/dbraw/zinc/73/57/16/562735716.db2.gz	FAFKHKDMLVSDPG-KPQYALRZSA-N	0	1	504.632	0.757	1	30		KCEFMN
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1cnc[nH]1)C(C)C)[C@@H](C)O	ZINC000082152665	562740111	/nfs/dbraw/zinc/74/01/11/562740111.db2.gz	ZECWIGXEKGOONP-YPKJBDGSSA-N	0	1	534.658	0.117	1	30		KCEFMN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(NC(=O)C[N@H+]5C[C@@H]6CCC[C@@H]6C5)cc(F)c4C[C@H]3C[C@@H]12	ZINC000082155440	562740527	/nfs/dbraw/zinc/74/05/27/562740527.db2.gz	OJKBURMBIQPUHZ-KVVFECSZSA-N	0	1	598.628	0.930	1	30		KCEFMN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(NC(=O)C[N@@H+]5C[C@@H]6CCC[C@@H]6C5)cc(F)c4C[C@H]3C[C@@H]12	ZINC000082155440	562740526	/nfs/dbraw/zinc/74/05/26/562740526.db2.gz	OJKBURMBIQPUHZ-KVVFECSZSA-N	0	1	598.628	0.930	1	30		KCEFMN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(NC(=O)C[NH+]5C[C@H]6CCC[C@@H]6C5)cc(F)c4C[C@H]3C[C@@H]12	ZINC000082155444	562740522	/nfs/dbraw/zinc/74/05/22/562740522.db2.gz	OJKBURMBIQPUHZ-OSYPLBSASA-N	0	1	598.628	0.930	1	30		KCEFMN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(NC(=O)C[NH+]5C[C@@H]6CCC[C@H]6C5)cc(F)c4C[C@H]3C[C@@H]12	ZINC000082155445	562740537	/nfs/dbraw/zinc/74/05/37/562740537.db2.gz	OJKBURMBIQPUHZ-KMKAUZGSSA-N	0	1	598.628	0.930	1	30		KCEFMN
CCCCCCCCCC=CC=CC(=O)NCC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc32)O[C@@H]1[C@H](O)CO	ZINC000084403290	562742933	/nfs/dbraw/zinc/74/29/33/562742933.db2.gz	LQIPDFIUPOYMPR-VKZQEDRJSA-N	0	1	589.694	0.419	1	30		KCEFMN
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]34OC(CCCO)=C5[NH2+]C(C(C)C)=CC5=C3CC[C@@]2(O)[C@H]4O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507222	565131243	/nfs/dbraw/zinc/13/12/43/565131243.db2.gz	IODFWXCYESQYGE-FNCCJCSBSA-N	0	1	616.684	0.109	1	30	biogenic,in-vitro	KCEFMN
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@H]2O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507260	565131122	/nfs/dbraw/zinc/13/11/22/565131122.db2.gz	DSVYDTWGAQPSFC-MHJFVPHVSA-N	0	1	644.738	0.745	1	30	biogenic,in-vitro	KCEFMN
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]34OC=C5[NH2+]C(CC6CCCCC6)=CC5=C3CC[C@@]2(O)[C@H]4O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507282	565131067	/nfs/dbraw/zinc/13/10/67/565131067.db2.gz	DJQYQCXGBIPSOQ-CIEVRRKFSA-N	0	1	612.696	0.965	1	30	biogenic,in-vitro	KCEFMN
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]3(C=C4C=C(C(C)C)[NH2+]C4=C(CCCO)O3)[C@H](O)[C@]2(O)CC)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507303	565131226	/nfs/dbraw/zinc/13/12/26/565131226.db2.gz	VWLVKIHHSKATOC-WYIMYJLLSA-N	0	1	618.700	0.355	1	30	biogenic,in-vitro	KCEFMN
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]34OC=C5[NH2+]C(CC6CCCC6)=CC5=C3CC[C@@]2(O)[C@H]4O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507306	291645984	/nfs/dbraw/zinc/64/59/84/291645984.db2.gz	ZKDCDWUWPALORU-SENFQKBXSA-N	0	1	598.669	0.575	1	30	biogenic,in-vitro	KCEFMN
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]34OC=C5[NH2+]C(CCCC)=CC5=C3CC[C@@]2(O)[C@H]4O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507316	560074378	/nfs/dbraw/zinc/07/43/78/560074378.db2.gz	SVAYDCNHAGSHJD-UWNLTILPSA-N	0	1	572.631	0.185	1	30	biogenic,in-vitro	KCEFMN
C=C[C@@H]1[C@H](CC(=O)[O-])C(C(=O)OC)=CC2(CCCC2)[C@H]1O[C@@H]1O[C@H](CO)[C@]2(C=C3C=C(C(C)C)[NH2+]C3=CO2)[C@H](O)[C@H]1O	ZINC000085507345	560074367	/nfs/dbraw/zinc/07/43/67/560074367.db2.gz	IVLOUYQFLLACAR-YKDFITJZSA-N	0	1	586.658	0.602	1	30	biogenic,in-vitro	KCEFMN
C=C[C@@H]1[C@H](CC(=O)[O-])C(C(=O)OC)=CC2(CCCC2)[C@H]1O[C@@H]1O[C@H](CO)[C@]2(C=C3C=C[NH2+]C3=CO2)[C@H](O)[C@]1(O)CC	ZINC000085507363	560074362	/nfs/dbraw/zinc/07/43/62/560074362.db2.gz	OFPWXOLHJZNKJS-VFQZHOAFSA-N	0	1	572.631	0.259	1	30	biogenic,in-vitro	KCEFMN
COc1ccc2c(c1OC)O[C@H]1c3cc4c(cc3OC3(CCCC3)[C@@H]21)O[C@@H]1O[C@H]([C@H](OC(=O)CC(=O)[O-])C(N)[NH3+])[C@](O)(CC#C4)[C@H](O)[C@H]1O	ZINC000085509216	565133430	/nfs/dbraw/zinc/13/34/30/565133430.db2.gz	BQFBNADYCICXHX-XJFONWTHSA-N	0	1	682.679	0.568	1	30	biogenic,in-vitro	KCEFMN
C=C1C(=O)C2=C(C(=O)C1OC)[C@H](COC(=O)/C(C)=C\C)N1C[C@H]3[C@H](O)C4=C(C(=O)C(OC)C(=C)C4=O)[C@@H]([C@@H]1C2)N3C	ZINC000095486222	560061595	/nfs/dbraw/zinc/06/15/95/560061595.db2.gz	FDLPLQFMIZSYLS-YEROAMNNSA-N	0	1	566.607	0.733	1	30	biogenic,in-vitro	KCEFMN
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(C#N)cc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000095540645	562755891	/nfs/dbraw/zinc/75/58/91/562755891.db2.gz	CPGXAKQKHHEPQR-PMJBBQITSA-N	0	1	776.940	0.166	1	30		KCEFMN
NC(=NC(=O)CCCCCCCCC(=O)N=C(N)NCCCc1nc[nH]n1)NCCCc1nc[nH]n1	ZINC000095552806	562760765	/nfs/dbraw/zinc/76/07/65/562760765.db2.gz	JYLFZMKHEGGCES-UHFFFAOYSA-N	0	1	502.628	0.471	1	30		KCEFMN
NC(=NC(=O)CCCCCCCCC(=O)N=C(N)NCCCc1nnc[nH]1)NCCCc1nc[nH]n1	ZINC000095552806	562760764	/nfs/dbraw/zinc/76/07/64/562760764.db2.gz	JYLFZMKHEGGCES-UHFFFAOYSA-N	0	1	502.628	0.471	1	30		KCEFMN
C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CN2CCOCC2)Oc2ncc(C#CCN(C)C)cc2C1=O	ZINC000095709818	562788655	/nfs/dbraw/zinc/78/86/55/562788655.db2.gz	BJCKJUJKLOONPB-MZKRTTBSSA-N	0	1	501.628	0.005	1	30		KCEFMN
CCN1CCN([C@@H](CO)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1	ZINC000096173754	562791496	/nfs/dbraw/zinc/79/14/96/562791496.db2.gz	ANMLNJVXFBSDMU-ABYGYWHVSA-N	0	1	531.613	0.952	1	30		KCEFMN
CCN1CCN([C@H](CO)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1	ZINC000096173755	562791510	/nfs/dbraw/zinc/79/15/10/562791510.db2.gz	ANMLNJVXFBSDMU-VAVYLYDRSA-N	0	1	531.613	0.952	1	30		KCEFMN
[NH3+][C@@H](CS)C(=O)S[C@H]1CC(=O)N(CCCC[C@H](NC(=O)CNC(=O)c2cccc(I)c2)C(=O)[O-])C1=O	ZINC000096900125	562796748	/nfs/dbraw/zinc/79/67/48/562796748.db2.gz	VFOWLKWBRPWFMD-JYJNAYRXSA-N	0	1	650.517	0.405	1	30		KCEFMN
NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C[C@H]2CCCC[C@@H]21	ZINC000096904290	562798250	/nfs/dbraw/zinc/79/82/50/562798250.db2.gz	UPJSDLQRNMKAFA-MFHFOAAOSA-N	0	1	688.830	0.409	1	30		KCEFMN
NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C[C@@H]2CCCC[C@@H]21	ZINC000096904291	562798262	/nfs/dbraw/zinc/79/82/62/562798262.db2.gz	UPJSDLQRNMKAFA-POPCVQDUSA-N	0	1	688.830	0.409	1	30		KCEFMN
NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000096904292	562798288	/nfs/dbraw/zinc/79/82/88/562798288.db2.gz	UPJSDLQRNMKAFA-UKTQAJKPSA-N	0	1	688.830	0.409	1	30		KCEFMN
NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000096904293	562798259	/nfs/dbraw/zinc/79/82/59/562798259.db2.gz	UPJSDLQRNMKAFA-UDJLHICSSA-N	0	1	688.830	0.409	1	30		KCEFMN
NCC(=O)N[C@@H](Cc1cccs1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C[C@H]2CCCC[C@@H]21	ZINC000096904341	562798295	/nfs/dbraw/zinc/79/82/95/562798295.db2.gz	WOAWYXUGLIZLJN-GECRCPRRSA-N	0	1	694.859	0.470	1	30		KCEFMN
NCC(=O)N[C@@H](Cc1cccs1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C[C@@H]2CCCC[C@@H]21	ZINC000096904342	562798317	/nfs/dbraw/zinc/79/83/17/562798317.db2.gz	WOAWYXUGLIZLJN-NICUNNCGSA-N	0	1	694.859	0.470	1	30		KCEFMN
NCC(=O)N[C@@H](Cc1cccs1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000096904343	562798293	/nfs/dbraw/zinc/79/82/93/562798293.db2.gz	WOAWYXUGLIZLJN-UNQYGWCUSA-N	0	1	694.859	0.470	1	30		KCEFMN
NCC(=O)N[C@@H](Cc1cccs1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000096904344	562798307	/nfs/dbraw/zinc/79/83/07/562798307.db2.gz	WOAWYXUGLIZLJN-XNHXUCKCSA-N	0	1	694.859	0.470	1	30		KCEFMN
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@@H](C)SCCOCCS)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1	ZINC000096910548	562800032	/nfs/dbraw/zinc/80/00/32/562800032.db2.gz	RQLNCHYBLIFRLS-AAAIZHQZSA-N	0	1	526.787	0.830	1	30		KCEFMN
CN(C)c1cc(NC(=O)C[NH2+]Cc2ccccn2)c(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-]	ZINC000100016957	562806116	/nfs/dbraw/zinc/80/61/16/562806116.db2.gz	RZLNVAZBTMDQSX-QEAFWGBKSA-N	0	1	620.663	0.153	1	30		KCEFMN
CN(C)c1cc(NC(=O)C[NH2+]Cc2ccccn2)c(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-]	ZINC000100016960	562806140	/nfs/dbraw/zinc/80/61/40/562806140.db2.gz	RZLNVAZBTMDQSX-HSHSVZRESA-N	0	1	620.663	0.153	1	30		KCEFMN
CN(C)c1cc(NC(=O)C[NH2+]Cc2ccccn2)c(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-]	ZINC000100016965	562806125	/nfs/dbraw/zinc/80/61/25/562806125.db2.gz	RZLNVAZBTMDQSX-AYVLLITBSA-N	0	1	620.663	0.153	1	30		KCEFMN
CN(C)c1cc(NC(=O)C[NH2+]Cc2ccccn2)c(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-]	ZINC000100016970	562806154	/nfs/dbraw/zinc/80/61/54/562806154.db2.gz	RZLNVAZBTMDQSX-IRBJOYOSSA-N	0	1	620.663	0.153	1	30		KCEFMN
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC(O)=C2C(=O)N3CCc4c5ccccc5[nH]c4[C@@H]3C[C@H]21	ZINC000100751921	562807312	/nfs/dbraw/zinc/80/73/12/562807312.db2.gz	OEZCKGRJVNYSLG-NVNQLFJPSA-N	0	1	514.531	0.358	1	30		KCEFMN
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC(O)=C2C(=O)N3CCc4c5ccccc5[nH]c4[C@H]3C[C@H]21	ZINC000101513875	562811170	/nfs/dbraw/zinc/81/11/70/562811170.db2.gz	OEZCKGRJVNYSLG-RSNGGLKUSA-N	0	1	514.531	0.358	1	30		KCEFMN
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C1=O)O2	ZINC000103147040	562814499	/nfs/dbraw/zinc/81/44/99/562814499.db2.gz	STMJUJGJYVGGLC-PIHYHCHMSA-N	0	1	500.508	0.875	1	30		KCEFMN
CCCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C(C)C)[C@@H]1C[C@H](Cc2ccccc2)C(=O)O1	ZINC000139832966	562832803	/nfs/dbraw/zinc/83/28/03/562832803.db2.gz	FRYFUHDMMWOHNM-HXJPVCIYSA-N	0	1	631.775	0.317	1	30		KCEFMN
CCCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C(C)C)[C@H]1C[C@H](Cc2ccccc2)C(=O)O1	ZINC000139833215	562832792	/nfs/dbraw/zinc/83/27/92/562832792.db2.gz	FRYFUHDMMWOHNM-YVBDASLTSA-N	0	1	631.775	0.317	1	30		KCEFMN
CCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cn2)CC1	ZINC000143326993	562834879	/nfs/dbraw/zinc/83/48/79/562834879.db2.gz	BHYQQGWCRAFAQI-HHHXNRCGSA-N	0	1	502.575	0.813	1	30		KCEFMN
CCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc32)O[C@H]1CO	ZINC000150015597	562842778	/nfs/dbraw/zinc/84/27/78/562842778.db2.gz	BZGATFFXVLXXJW-PLQFNNTQSA-N	0	1	535.646	0.726	1	30		KCEFMN
[NH3+][C@@H](CS)C(=O)S[C@@H]1CC(=O)N(CCCC[C@@H](NC(=O)CNC(=O)c2cccc(I)c2)C(=O)[O-])C1=O	ZINC000150545287	562844388	/nfs/dbraw/zinc/84/43/88/562844388.db2.gz	VFOWLKWBRPWFMD-ARFHVFGLSA-N	0	1	650.517	0.405	1	30		KCEFMN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(Nc4c(=O)c(=O)c4NCCN(C)C)cc3)NC(=O)NC1=O)C2	ZINC000167626749	562850987	/nfs/dbraw/zinc/85/09/87/562850987.db2.gz	NPJFEKTVEKKYHY-GDLZYMKVSA-N	0	1	556.579	0.594	1	30		KCEFMN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)[C@H](O)[C@@H]3C(=O)c4c(O)cccc4[C@H](C[S@](=O)c4ccccc4)[C@H]3C[C@@H]12	ZINC000169304129	562853268	/nfs/dbraw/zinc/85/32/68/562853268.db2.gz	WMKWENUQUZJPFI-HJLONDCJSA-N	0	1	554.621	0.635	1	30		KCEFMN
CC(=O)N(C(=O)C=Cc1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)NC(=O)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000169319202	562856204	/nfs/dbraw/zinc/85/62/04/562856204.db2.gz	CBIHFXDACWBCSQ-PXKUSVDWSA-N	0	1	781.887	0.913	1	30		KCEFMN
CC(C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-])NC[C@@H]([NH3+])CS	ZINC000169326662	562857825	/nfs/dbraw/zinc/85/78/25/562857825.db2.gz	DBWZOKRHHKZPJP-WCIQWLHISA-N	0	1	503.687	0.490	1	30		KCEFMN
CCCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C(C)C)[C@H]1C[C@@H](Cc2ccccc2)C(=O)O1	ZINC000169328980	562858430	/nfs/dbraw/zinc/85/84/30/562858430.db2.gz	FRYFUHDMMWOHNM-KRZQNOEESA-N	0	1	631.775	0.317	1	30		KCEFMN
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(\CO)[C@@H]1OC(N)=O)C2=O	ZINC000196021508	562872459	/nfs/dbraw/zinc/87/24/59/562872459.db2.gz	GKYPECVVIPYPRW-CCJULLHPSA-N	0	1	632.755	0.886	1	30		KCEFMN
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(F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](CC[N@H+]1C)CN5	ZINC000473168845	562903069	/nfs/dbraw/zinc/90/30/69/562903069.db2.gz	LNDONBDPMVDPMX-YHKBGMCCSA-N	0	1	542.564	0.678	1	30		KCEFMN
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(F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](CC[N@@H+]1C)CN5	ZINC000473168845	562903068	/nfs/dbraw/zinc/90/30/68/562903068.db2.gz	LNDONBDPMVDPMX-YHKBGMCCSA-N	0	1	542.564	0.678	1	30		KCEFMN