smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1	ZINC000001999439	551736261	/nfs/dbraw/zinc/73/62/61/551736261.db2.gz	ZBHXIWJRIFEVQY-UUWJRZORSA-N	-1	0	523.574	0.981	40	30		KCEBRM
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1	ZINC000001999440	551736270	/nfs/dbraw/zinc/73/62/70/551736270.db2.gz	ZBHXIWJRIFEVQY-NDTXDQPOSA-N	-1	0	523.574	0.981	40	30	endogenous,in-man	KCEBRM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cnns3)CS[C@H]12)c1csc(N)n1	ZINC000004215275	552449770	/nfs/dbraw/zinc/44/97/70/552449770.db2.gz	CXHKZHZLDMQGFF-ZSDSSEDPSA-N	-1	0	513.608	0.458	40	30	in-man	KCEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH2+]C2(C(=O)[O-])CCCC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000004715221	552472524	/nfs/dbraw/zinc/47/25/24/552472524.db2.gz	FERHSKQJIXYAIN-MPEZCMDDSA-N	-1	0	585.610	0.361	40	30		KCEBRM
CSc1nc(N[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(N=C(C)C(C)=O)c(=O)[n-]1	ZINC000005545605	552504817	/nfs/dbraw/zinc/50/48/17/552504817.db2.gz	UDNQFLXWXYNSSF-MKUPZPIZSA-N	-1	0	570.577	0.668	40	30		KCEBRM
CSc1nc(N[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(N=C(C)C(C)=O)c(=O)[n-]1	ZINC000005545608	552504940	/nfs/dbraw/zinc/50/49/40/552504940.db2.gz	UDNQFLXWXYNSSF-IBGFAQLQSA-N	-1	0	570.577	0.668	40	30		KCEBRM
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000008035456	552984018	/nfs/dbraw/zinc/98/40/18/552984018.db2.gz	ORFOPKXBNMVMKC-HOOSBNCKSA-O	-1	0	547.595	0.036	40	30	in-man	KCEBRM
CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H](NC(=O)C[NH3+])C(N)=O)C(=O)[O-])C(=O)[O-]	ZINC000008214441	552984358	/nfs/dbraw/zinc/98/43/58/552984358.db2.gz	BGGBQBAMDUCKFN-DXBBTUNJSA-N	-1	0	628.768	0.430	40	30		KCEBRM
CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000008582317	553078550	/nfs/dbraw/zinc/07/85/50/553078550.db2.gz	ORFOPKXBNMVMKC-CEZXYXJGSA-O	-1	0	547.595	0.036	40	30	in-vitro	KCEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH2+]C2(C(=O)[O-])CCCC2)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000008615907	553102454	/nfs/dbraw/zinc/10/24/54/553102454.db2.gz	FERHSKQJIXYAIN-XSPCKACOSA-N	-1	0	585.610	0.361	40	30		KCEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH2+]C2(C(=O)[O-])CCCC2)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000008615908	553102425	/nfs/dbraw/zinc/10/24/25/553102425.db2.gz	FERHSKQJIXYAIN-BXIYHOIFSA-N	-1	0	585.610	0.361	40	30		KCEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH2+]C2(C(=O)[O-])CCCC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000008616091	553102446	/nfs/dbraw/zinc/10/24/46/553102446.db2.gz	FERHSKQJIXYAIN-KJSHYHHLSA-N	-1	0	585.610	0.361	40	30		KCEBRM
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=O)c3ccco3)CS[C@@H]12)c1csc(N)n1	ZINC000011616464	1066291950	/nfs/dbraw/zinc/29/19/50/1066291950.db2.gz	ZBHXIWJRIFEVQY-NVUUHOMPSA-N	-1	0	523.574	0.981	40	30		KCEBRM
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=O)c3ccco3)CS[C@@H]12)c1csc(N)n1	ZINC000011616466	561709703	/nfs/dbraw/zinc/70/97/03/561709703.db2.gz	ZBHXIWJRIFEVQY-HAHDJJADSA-N	-1	0	523.574	0.981	40	30		KCEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000057678900	554364338	/nfs/dbraw/zinc/36/43/38/554364338.db2.gz	HMEYVGGHISAPJR-IUTIQHPMSA-N	-1	0	527.574	0.470	40	30	in-vitro	KCEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000057678901	554364315	/nfs/dbraw/zinc/36/43/15/554364315.db2.gz	HMEYVGGHISAPJR-HJWMYCFHSA-N	-1	0	527.574	0.470	40	30	in-vitro	KCEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000057678904	554364376	/nfs/dbraw/zinc/36/43/76/554364376.db2.gz	HMEYVGGHISAPJR-FQDNFZSWSA-N	-1	0	527.574	0.470	40	30	in-vitro	KCEBRM
CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](NC(=O)C[NH3+])C(N)=O)C(=O)[O-])C(=O)[O-]	ZINC000072266902	553646950	/nfs/dbraw/zinc/64/69/50/553646950.db2.gz	BGGBQBAMDUCKFN-MYGLTJDJSA-N	-1	0	628.768	0.430	40	30		KCEBRM
CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](NC(=O)C[NH3+])C(N)=O)C(=O)[O-])C(=O)[O-]	ZINC000072266903	553646838	/nfs/dbraw/zinc/64/68/38/553646838.db2.gz	BGGBQBAMDUCKFN-FNAHDJPLSA-N	-1	0	628.768	0.430	40	30		KCEBRM
CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](NC(=O)C[NH3+])C(N)=O)C(=O)[O-])C(=O)[O-]	ZINC000072266904	553646909	/nfs/dbraw/zinc/64/69/09/553646909.db2.gz	BGGBQBAMDUCKFN-LNRXMEIDSA-N	-1	0	628.768	0.430	40	30		KCEBRM
C[C@](CS(=O)(=O)c1ccc(F)cc1)(O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	ZINC000077273199	553657295	/nfs/dbraw/zinc/65/72/95/553657295.db2.gz	OYKHNYWINRLUAP-GUPHKOFQSA-N	-1	0	606.503	0.796	40	30	in-vitro	KCEBRM
C[C@@](CS(=O)(=O)c1ccc(F)cc1)(O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	ZINC000077273203	553657262	/nfs/dbraw/zinc/65/72/62/553657262.db2.gz	OYKHNYWINRLUAP-FGMNDQGESA-N	-1	0	606.503	0.796	40	30	in-vitro	KCEBRM
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O	ZINC000077286106	553658208	/nfs/dbraw/zinc/65/82/08/553658208.db2.gz	BNSAVBGHRVFVNN-XSCLDSQRSA-N	-1	0	544.509	0.935	40	30	in-vitro	KCEBRM
CN(C)c1cc([N+](=O)[O-])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-]	ZINC000079380922	1066292502	/nfs/dbraw/zinc/29/25/02/1066292502.db2.gz	GEGDTZYTPKKFGB-IRDJJEOVSA-N	-1	0	502.480	0.095	40	30		KCEBRM
C=C(C)[C@@H]1NC(=O)[C@@H]([NH2+]C)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@](C)(CC)[C@@H](C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)[O-])C(=O)[O-])=C(\C)CC)NC1=O	ZINC000085552684	562753235	/nfs/dbraw/zinc/75/32/35/562753235.db2.gz	FAFRRYBYQKPKSY-AJSRVUJESA-N	-1	0	789.239	0.510	40	30	in-vitro	KCEBRM
COC(=O)[C@H]1C(c2ccc(O)cc2)[C@@H](C(=O)OC)S(=O)(=O)C(=N[N-]c2ccc(OC)cc2[N+](=O)[O-])S1(=O)=O	ZINC000097982962	554006663	/nfs/dbraw/zinc/00/66/63/554006663.db2.gz	ZCVVCGSPXLDMPR-AYHJJNSGSA-N	-1	0	571.542	0.702	40	30		KCEBRM
O=C([O-])COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	ZINC000101317734	554724820	/nfs/dbraw/zinc/72/48/20/554724820.db2.gz	IOHDLDCEEGWGCZ-CGDQWCRFSA-N	-1	0	510.331	0.994	40	30		KCEBRM
O=C([O-])COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	ZINC000101317737	554724818	/nfs/dbraw/zinc/72/48/18/554724818.db2.gz	IOHDLDCEEGWGCZ-VPRNNGAHSA-N	-1	0	510.331	0.994	40	30		KCEBRM
O=C([O-])COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	ZINC000101317739	554724804	/nfs/dbraw/zinc/72/48/04/554724804.db2.gz	IOHDLDCEEGWGCZ-QIDLRVTFSA-N	-1	0	510.331	0.994	40	30		KCEBRM
O=C([O-])COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	ZINC000101317742	554724740	/nfs/dbraw/zinc/72/47/40/554724740.db2.gz	IOHDLDCEEGWGCZ-CQXJFRPQSA-N	-1	0	510.331	0.994	40	30		KCEBRM
N#CC(=NNc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000102949703	555172765	/nfs/dbraw/zinc/17/27/65/555172765.db2.gz	PNWDLPVAUNQUMH-YZSQISJMSA-N	-1	0	500.522	0.855	40	30		KCEBRM
O=C([O-])CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS	ZINC000104530475	571381457	/nfs/dbraw/zinc/38/14/57/571381457.db2.gz	JUDURFKNRMLTLG-UHFFFAOYSA-N	-1	0	634.782	0.590	40	30		KCEBRM
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000118918904	571445347	/nfs/dbraw/zinc/44/53/47/571445347.db2.gz	UYZWVHHKMNPLDX-KAEGIQGXSA-N	-1	0	548.633	0.632	40	30		KCEBRM
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N5C[C@@H](O)C[C@@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000118918905	571445304	/nfs/dbraw/zinc/44/53/04/571445304.db2.gz	UYZWVHHKMNPLDX-HJOPCEFBSA-N	-1	0	548.633	0.632	40	30		KCEBRM
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000118918906	571445312	/nfs/dbraw/zinc/44/53/12/571445312.db2.gz	UYZWVHHKMNPLDX-XHZRWNTQSA-N	-1	0	548.633	0.632	40	30		KCEBRM
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N5C[C@@H](O)C[C@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000118918907	571445303	/nfs/dbraw/zinc/44/53/03/571445303.db2.gz	UYZWVHHKMNPLDX-BGBDPALQSA-N	-1	0	548.633	0.632	40	30		KCEBRM
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000118921719	571446358	/nfs/dbraw/zinc/44/63/58/571446358.db2.gz	OVUNGUJCNUVCGR-CSLMBSBVSA-N	-1	0	576.643	0.558	40	30		KCEBRM
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CC(N)=O)C(=O)[O-]	ZINC000118921721	571446447	/nfs/dbraw/zinc/44/64/47/571446447.db2.gz	OVUNGUJCNUVCGR-FLYTXQETSA-N	-1	0	576.643	0.558	40	30		KCEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000123428872	571448625	/nfs/dbraw/zinc/44/86/25/571448625.db2.gz	XJABSOSLHMEMJP-WEWCMKMBSA-N	-1	0	522.591	0.727	40	30		KCEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO[C@H]1O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000123429011	571448659	/nfs/dbraw/zinc/44/86/59/571448659.db2.gz	XJABSOSLHMEMJP-HIXKWIMSSA-N	-1	0	522.591	0.727	40	30		KCEBRM
CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000150344873	571459561	/nfs/dbraw/zinc/45/95/61/571459561.db2.gz	YGPIBIXZAOAFIB-MNJZYRICSA-N	-1	0	648.750	0.815	40	30		KCEBRM
CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000150344874	571459663	/nfs/dbraw/zinc/45/96/63/571459663.db2.gz	YGPIBIXZAOAFIB-XIJULWDYSA-N	-1	0	648.750	0.815	40	30		KCEBRM
CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@H](CO)C(=O)[O-]	ZINC000150344877	571459608	/nfs/dbraw/zinc/45/96/08/571459608.db2.gz	YGPIBIXZAOAFIB-CWUFTZIFSA-N	-1	0	648.750	0.815	40	30		KCEBRM
CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@H](CO)C(=O)[O-]	ZINC000150344879	571459592	/nfs/dbraw/zinc/45/95/92/571459592.db2.gz	YGPIBIXZAOAFIB-VZXVBROPSA-N	-1	0	648.750	0.815	40	30		KCEBRM
O=C(CCCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12)NCCCCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O	ZINC000208325479	571573865	/nfs/dbraw/zinc/57/38/65/571573865.db2.gz	OOUXXUGIDNPTNR-FLFXDLLNSA-N	-1	0	647.773	0.539	40	30		KCEBRM
O=C(CCCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12)NCCCCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O	ZINC000208325518	571573868	/nfs/dbraw/zinc/57/38/68/571573868.db2.gz	OOUXXUGIDNPTNR-ZVVFGRKBSA-N	-1	0	647.773	0.539	40	30		KCEBRM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000217339133	571600774	/nfs/dbraw/zinc/60/07/74/571600774.db2.gz	UYZWVHHKMNPLDX-SNOKJOITSA-N	-1	0	548.633	0.632	40	30		KCEBRM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N5C[C@@H](O)C[C@@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000217339210	571600708	/nfs/dbraw/zinc/60/07/08/571600708.db2.gz	UYZWVHHKMNPLDX-BJPXZMFDSA-N	-1	0	548.633	0.632	40	30		KCEBRM
CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000217344983	571600862	/nfs/dbraw/zinc/60/08/62/571600862.db2.gz	YGPIBIXZAOAFIB-CNCBXGDKSA-N	-1	0	648.750	0.815	40	30		KCEBRM
CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(=O)N[C@H](CO)C(=O)[O-]	ZINC000217345067	571600938	/nfs/dbraw/zinc/60/09/38/571600938.db2.gz	YGPIBIXZAOAFIB-ZJBAVILPSA-N	-1	0	648.750	0.815	40	30		KCEBRM
CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000217345144	571600887	/nfs/dbraw/zinc/60/08/87/571600887.db2.gz	YGPIBIXZAOAFIB-WOPVVOTOSA-N	-1	0	648.750	0.815	40	30		KCEBRM
CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(=O)N[C@H](CO)C(=O)[O-]	ZINC000217345240	571600946	/nfs/dbraw/zinc/60/09/46/571600946.db2.gz	YGPIBIXZAOAFIB-QYZLNWJKSA-N	-1	0	648.750	0.815	40	30		KCEBRM
O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000222366518	571605174	/nfs/dbraw/zinc/60/51/74/571605174.db2.gz	JLVCOMHGNWBLOX-BDNRQGISSA-N	-1	0	506.274	0.133	40	30		KCEBRM
C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)[O-]	ZINC000230494596	572187149	/nfs/dbraw/zinc/18/71/49/572187149.db2.gz	ZFFDQVFGKMOUSS-UHFFFAOYSA-N	-1	0	656.763	0.310	40	30		KCEBRM
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1	ZINC000252677542	562881773	/nfs/dbraw/zinc/88/17/73/562881773.db2.gz	ZBHXIWJRIFEVQY-MLGOLLRUSA-N	-1	0	523.574	0.981	40	30		KCEBRM
O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000254448625	572302768	/nfs/dbraw/zinc/30/27/68/572302768.db2.gz	JLVCOMHGNWBLOX-CHIQAWFVSA-N	-1	0	506.274	0.545	40	30		KCEBRM
O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000254448629	572302743	/nfs/dbraw/zinc/30/27/43/572302743.db2.gz	JLVCOMHGNWBLOX-FDDDBJFASA-N	-1	0	506.274	0.545	40	30		KCEBRM
O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000254448632	572302734	/nfs/dbraw/zinc/30/27/34/572302734.db2.gz	JLVCOMHGNWBLOX-IBCQBUCCSA-N	-1	0	506.274	0.545	40	30		KCEBRM
CC(C)(ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000254846643	572303750	/nfs/dbraw/zinc/30/37/50/572303750.db2.gz	ORFOPKXBNMVMKC-RDTXWAMCSA-O	-1	0	547.595	0.036	40	30		KCEBRM
C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)[O-]	ZINC000258329286	572322593	/nfs/dbraw/zinc/32/25/93/572322593.db2.gz	ALHRCZLKCUZEQF-UHFFFAOYSA-N	-1	0	524.604	0.260	40	30		KCEBRM
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cnns3)CS[C@H]12)c1csc(N)n1	ZINC000299888282	572141131	/nfs/dbraw/zinc/14/11/31/572141131.db2.gz	CXHKZHZLDMQGFF-QMTHXVAHSA-N	-1	0	513.608	0.458	40	30		KCEBRM
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=CC1C(=O)[N-]C(=O)NC1=O	ZINC000408958127	1066280184	/nfs/dbraw/zinc/28/01/84/1066280184.db2.gz	VHUVEDYZMVTQPO-AWKFCIAISA-N	-1	0	518.483	0.114	40	30		KCEBRM
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=CC1C(=O)[N-]C(=O)NC1=O	ZINC000408958128	1066280566	/nfs/dbraw/zinc/28/05/66/1066280566.db2.gz	VHUVEDYZMVTQPO-GGDSVYCWSA-N	-1	0	518.483	0.114	40	30		KCEBRM
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=CC1C(=O)[N-]C(=O)NC1=O	ZINC000408958129	1066280361	/nfs/dbraw/zinc/28/03/61/1066280361.db2.gz	VHUVEDYZMVTQPO-LATFPGINSA-N	-1	0	518.483	0.114	40	30		KCEBRM
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=CC1C(=O)[N-]C(=O)NC1=O	ZINC000408958130	1066280326	/nfs/dbraw/zinc/28/03/26/1066280326.db2.gz	VHUVEDYZMVTQPO-YKLLYJJPSA-N	-1	0	518.483	0.114	40	30		KCEBRM
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=O)c3ccco3)CS[C@@H]12)c1nc(N)cs1	ZINC000584578375	1066204229	/nfs/dbraw/zinc/20/42/29/1066204229.db2.gz	KTACLDAMJPSMBY-NCCYSGIISA-N	-1	0	523.574	0.981	40	30		KCEBRM
C=C(C)[C@H]1NC(=O)[C@H]([NH2+]C)[C@H](O)c2cc(Cl)c(O)c(c2)O[C@@](C)(CC)[C@@H](C(=O)N2CC=C[C@@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)[O-])C(=O)[O-])=C(\C)CC)NC1=O	ZINC001529050327	1066287280	/nfs/dbraw/zinc/28/72/80/1066287280.db2.gz	FAFRRYBYQKPKSY-IFEDWRKVSA-N	-1	0	789.239	0.510	40	30		KCEBRM
CCCCCCCCC[C@H](O)[C@H](C)[C@H](O)[C@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CO)C(=O)[O-])[C@@H](C)O)C(C)C	ZINC001549184333	1066290411	/nfs/dbraw/zinc/29/04/11/1066290411.db2.gz	UVUMPJZZZYITHS-DIXQTSPWSA-N	-1	0	575.744	0.689	40	30		KCEBRM
CCCCCCCCC[C@H](O)[C@H](C)[C@H](O)[C@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CO)C(=O)[O-])[C@H](C)O)C(C)C	ZINC001549184339	1066290395	/nfs/dbraw/zinc/29/03/95/1066290395.db2.gz	UVUMPJZZZYITHS-LMLIYYBPSA-N	-1	0	575.744	0.689	40	30		KCEBRM
CCCCCCCCC[C@H](O)[C@H](C)[C@H](O)[C@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)[O-])[C@H](C)O)C(C)C	ZINC001549184341	1066290248	/nfs/dbraw/zinc/29/02/48/1066290248.db2.gz	UVUMPJZZZYITHS-OPKHLUCYSA-N	-1	0	575.744	0.689	40	30		KCEBRM
CCCCCCCCC[C@H](O)[C@H](C)[C@H](O)[C@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)[O-])[C@@H](C)O)C(C)C	ZINC001549184343	1066290380	/nfs/dbraw/zinc/29/03/80/1066290380.db2.gz	UVUMPJZZZYITHS-SQVYRKCQSA-N	-1	0	575.744	0.689	40	30		KCEBRM
O=C(CCCCC1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O	ZINC001560408742	1066290982	/nfs/dbraw/zinc/29/09/82/1066290982.db2.gz	LPVMJYQIKSAASU-WRSAYESZSA-N	-1	0	533.605	0.026	40	30		KCEBRM
O=C(CCCCC1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O	ZINC001560408743	1066290850	/nfs/dbraw/zinc/29/08/50/1066290850.db2.gz	LPVMJYQIKSAASU-YEWDVWPNSA-N	-1	0	533.605	0.026	40	30		KCEBRM
C[C@@](CS(=O)(=O)c1ccc(F)cc1)(O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	ZINC001570003487	1066291528	/nfs/dbraw/zinc/29/15/28/1066291528.db2.gz	OYKHNYWINRLUAP-FVVGKPOCSA-N	-1	0	606.503	0.796	40	30		KCEBRM
C[C@](CS(=O)(=O)c1ccc(F)cc1)(O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	ZINC001570003488	1066291377	/nfs/dbraw/zinc/29/13/77/1066291377.db2.gz	OYKHNYWINRLUAP-LKWSHEICSA-N	-1	0	606.503	0.796	40	30		KCEBRM