smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO[C@@H]1C(=O)C(C(C)=O)=C([O-])[C@@]2(O[C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)C(=O)c3c(cc4cc(O)cc(O)c4c3O)C[C@@H]12	ZINC000004654716	560199134	/nfs/dbraw/zinc/19/91/34/560199134.db2.gz	RPAFQXAVFGSQFL-NYJNVLOGSA-N	-1	2	544.509	0.923	1	30	in-vitro	KCEFLM
CO[C@@H]1C(=O)C(=C(C)[O-])C(=O)[C@@]2(O[C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)C(=O)c3c(cc4cc(O)cc(O)c4c3O)C[C@@H]12	ZINC000004654716	560199133	/nfs/dbraw/zinc/19/91/33/560199133.db2.gz	RPAFQXAVFGSQFL-NYJNVLOGSA-N	-1	2	544.509	0.923	1	30	in-vitro	KCEFLM
CO[C@@H]1C([O-])=C(C(C)=O)C(=O)[C@@]2(O[C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)C(=O)c3c(cc4cc(O)cc(O)c4c3O)C[C@@H]12	ZINC000004654716	560199132	/nfs/dbraw/zinc/19/91/32/560199132.db2.gz	RPAFQXAVFGSQFL-NYJNVLOGSA-N	-1	2	544.509	0.923	1	30	in-vitro	KCEFLM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(=O)[nH]c(N)n4)CS[C@@H]23)c(Cl)s1	ZINC000026260888	561775616	/nfs/dbraw/zinc/77/56/16/561775616.db2.gz	FBGASPZWZLFUDZ-DZQDJFSFSA-N	-1	2	591.078	0.402	1	30		KCEFLM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(=O)[nH]c(N)n4)CS[C@H]23)c(Cl)s1	ZINC000026260896	561775638	/nfs/dbraw/zinc/77/56/38/561775638.db2.gz	FBGASPZWZLFUDZ-HFUACAHRSA-N	-1	2	591.078	0.402	1	30		KCEFLM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(=O)[nH]c(N)n4)CS[C@@H]23)c(Cl)s1	ZINC000026260903	561775595	/nfs/dbraw/zinc/77/55/95/561775595.db2.gz	FBGASPZWZLFUDZ-VJNSGWFNSA-N	-1	2	591.078	0.402	1	30		KCEFLM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(=O)[nH]c(N)n4)CS[C@H]23)c(Cl)s1	ZINC000026260909	561775607	/nfs/dbraw/zinc/77/56/07/561775607.db2.gz	FBGASPZWZLFUDZ-XBVMGIGJSA-N	-1	2	591.078	0.402	1	30		KCEFLM
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC(C(=O)[O-])CC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO	ZINC000026580310	561805828	/nfs/dbraw/zinc/80/58/28/561805828.db2.gz	QQMMCAAVFVIZEC-ZCNNSNEGSA-N	-1	2	569.656	0.385	1	30		KCEFLM
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](c1c[nH]c[nH+]1)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1	ZINC000027105533	561840021	/nfs/dbraw/zinc/84/00/21/561840021.db2.gz	HCMNVEOWYDBYKQ-UWKURYEASA-N	-1	2	544.557	0.989	1	30		KCEFLM
CN(C(=O)c1ccccc1[S-])[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccccc1S	ZINC000027323655	561853080	/nfs/dbraw/zinc/85/30/80/561853080.db2.gz	POQNQXDDMZDMDU-ROUUACIJSA-N	-1	2	603.727	0.473	1	30		KCEFLM
Cc1c2nc3c(c2c(C)c2cn(C)ccc12)[C@@]1(O[C@@H]2[C@@H](CO[P@](=O)([O-])O)O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H]2O1)C(=O)C=C3	ZINC000028764948	561959301	/nfs/dbraw/zinc/95/93/01/561959301.db2.gz	WYOVEECIHYNYOQ-XCUUVMGVSA-O	-1	2	597.497	0.852	1	30		KCEFLM
Cc1c2nc3c(c2c(C)c2cn(C)ccc12)[C@@]1(O[C@@H]2[C@@H](CO[P@@](=O)([O-])O)O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H]2O1)C(=O)C=C3	ZINC000028764948	561959300	/nfs/dbraw/zinc/95/93/00/561959300.db2.gz	WYOVEECIHYNYOQ-XCUUVMGVSA-O	-1	2	597.497	0.852	1	30		KCEFLM
CC(C)C[C@H](NC(=O)/C=C/c1ccc(O[P@](=O)([O-])O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC#CC(N)=O	ZINC000049709071	562671230	/nfs/dbraw/zinc/67/12/30/562671230.db2.gz	CWSHRYBQVIQWGM-UNERYHBUSA-N	-1	2	534.506	0.298	1	30		KCEFLM
CC(C)C[C@H](NC(=O)/C=C/c1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC#CC(N)=O	ZINC000049709071	562671229	/nfs/dbraw/zinc/67/12/29/562671229.db2.gz	CWSHRYBQVIQWGM-UNERYHBUSA-N	-1	2	534.506	0.298	1	30		KCEFLM
C=CCCNC(=O)[C@H](CC(C)C)N(CCC=C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O	ZINC000049833031	562687392	/nfs/dbraw/zinc/68/73/92/562687392.db2.gz	IVFFFSNXAIYOLH-QKDODKLFSA-N	-1	2	708.750	0.584	1	30		KCEFLM
C=CCCNC(=O)[C@H](CC(C)C)N(CCC=C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O	ZINC000049833031	562687391	/nfs/dbraw/zinc/68/73/91/562687391.db2.gz	IVFFFSNXAIYOLH-QKDODKLFSA-N	-1	2	708.750	0.584	1	30		KCEFLM
C=CCCNC(=O)[C@H](CC(C)C)NC(=O)CN(CCC=C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O	ZINC000049841453	562688380	/nfs/dbraw/zinc/68/83/80/562688380.db2.gz	WWWLTAPGKPIGQV-QKDODKLFSA-N	-1	2	708.750	0.584	1	30		KCEFLM
C=CCCNC(=O)[C@H](CC(C)C)NC(=O)CN(CCC=C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O	ZINC000049841453	562688379	/nfs/dbraw/zinc/68/83/79/562688379.db2.gz	WWWLTAPGKPIGQV-QKDODKLFSA-N	-1	2	708.750	0.584	1	30		KCEFLM
C=CCCCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O	ZINC000049898720	562692768	/nfs/dbraw/zinc/69/27/68/562692768.db2.gz	RILJQLBRYUMTTH-SDHOMARFSA-N	-1	2	682.712	0.157	1	30		KCEFLM
C=CCCCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O	ZINC000049898720	562692767	/nfs/dbraw/zinc/69/27/67/562692767.db2.gz	RILJQLBRYUMTTH-SDHOMARFSA-N	-1	2	682.712	0.157	1	30		KCEFLM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C/CNS(=O)(=O)c4ccccc4)CS[C@H]23)c(Cl)s1	ZINC000058482489	562698068	/nfs/dbraw/zinc/69/80/68/562698068.db2.gz	UBKUMWIORHVTDJ-UYPKMIPRSA-N	-1	2	599.072	0.830	1	30		KCEFLM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C/CNS(=O)(=O)c4cccnc4)CS[C@H]23)c(Cl)s1	ZINC000058482530	562698071	/nfs/dbraw/zinc/69/80/71/562698071.db2.gz	RAFCOILQKHOBGN-AIWUHNDLSA-N	-1	2	600.060	0.225	1	30		KCEFLM
CCCCCCCCC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NC)C(C)C	ZINC000072127024	562725634	/nfs/dbraw/zinc/72/56/34/562725634.db2.gz	FAKYTRKKTVUAEG-WCYRKSIYSA-N	-1	2	684.728	0.299	1	30		KCEFLM
CCCCCCCCC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NC)C(C)C	ZINC000072127024	562725633	/nfs/dbraw/zinc/72/56/33/562725633.db2.gz	FAKYTRKKTVUAEG-WCYRKSIYSA-N	-1	2	684.728	0.299	1	30		KCEFLM
C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)OCC4=C(C(=O)[O-])N5C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)[O-])c6csc(N)n6)[C@H]5SC4)cn(CCF)c3c2F)CC1	ZINC000095543084	562757069	/nfs/dbraw/zinc/75/70/69/562757069.db2.gz	ZIAKWYGZVDCGNH-RIXVRFOUSA-N	-1	2	808.774	0.441	1	30		KCEFLM
C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)OCC4=C(C(=O)[O-])N5C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)[O-])c6csc(N)n6)[C@@H]5SC4)cn(CCF)c3c2F)CC1	ZINC000095543085	562757086	/nfs/dbraw/zinc/75/70/86/562757086.db2.gz	ZIAKWYGZVDCGNH-GJPDZAEFSA-N	-1	2	808.774	0.441	1	30		KCEFLM
NC(=O)CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)CS[C@H]12)c1csc(N)n1	ZINC000095545538	562758154	/nfs/dbraw/zinc/75/81/54/562758154.db2.gz	OQOJEUFFKHUBCQ-MJZMRZDISA-N	-1	2	813.803	0.116	1	30		KCEFLM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C([O-])[C@@H]([NH+](C)C)[C@@H]5[C@@H](O)[C@H]6C(C(=O)c7c(O)cccc7[C@@]6(C)O)C(=O)[C@]5(O)C4=O)CC3)cc21	ZINC000095613228	562786189	/nfs/dbraw/zinc/78/61/89/562786189.db2.gz	ZVMIWJLWWYJUKH-XJPLQMONSA-N	-1	2	791.786	0.339	1	30		KCEFLM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](C[S@@](=O)Cc4ccccc4)[C@H]3[C@H](O)[C@@H]12	ZINC000100753951	562807293	/nfs/dbraw/zinc/80/72/93/562807293.db2.gz	GCIJODSHNHYEEA-WENUCMHSSA-N	-1	2	582.631	0.425	1	30		KCEFLM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](C[S@@](=O)Cc4ccccc4)[C@H]3[C@H](O)[C@H]12	ZINC000100753957	562807296	/nfs/dbraw/zinc/80/72/96/562807296.db2.gz	GCIJODSHNHYEEA-PBPZTLIESA-N	-1	2	582.631	0.425	1	30		KCEFLM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](C[S@@](=O)Cc4ccccc4)[C@@H]3[C@H](O)[C@@H]12	ZINC000100753964	562807328	/nfs/dbraw/zinc/80/73/28/562807328.db2.gz	GCIJODSHNHYEEA-LNGAROENSA-N	-1	2	582.631	0.425	1	30		KCEFLM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](C[S@@](=O)Cc4ccccc4)[C@@H]3[C@H](O)[C@H]12	ZINC000100753968	562807319	/nfs/dbraw/zinc/80/73/19/562807319.db2.gz	GCIJODSHNHYEEA-WSDZAKRRSA-N	-1	2	582.631	0.425	1	30		KCEFLM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CS(=O)(=O)Cc4ccccc4)[C@H]3[C@H](O)[C@@H]12	ZINC000100754377	562807610	/nfs/dbraw/zinc/80/76/10/562807610.db2.gz	XNCUQUMSNVUULG-SWHKYAELSA-N	-1	2	598.630	0.091	1	30		KCEFLM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CS(=O)(=O)Cc4ccccc4)[C@H]3[C@H](O)[C@H]12	ZINC000100754383	562807564	/nfs/dbraw/zinc/80/75/64/562807564.db2.gz	XNCUQUMSNVUULG-WJBMPOMYSA-N	-1	2	598.630	0.091	1	30		KCEFLM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CS(=O)(=O)Cc4ccccc4)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754388	562807587	/nfs/dbraw/zinc/80/75/87/562807587.db2.gz	XNCUQUMSNVUULG-PHQIYCKQSA-N	-1	2	598.630	0.091	1	30		KCEFLM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CS(=O)(=O)Cc4ccccc4)[C@@H]3[C@H](O)[C@H]12	ZINC000100754391	562807617	/nfs/dbraw/zinc/80/76/17/562807617.db2.gz	XNCUQUMSNVUULG-JUUUHTCISA-N	-1	2	598.630	0.091	1	30		KCEFLM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C([O-])[C@@H]([NH+](C)C)[C@@H]5[C@@H](O)[C@H]6C(C(=O)c7c(O)cccc7[C@@]6(C)O)C(=O)[C@]5(O)C4=O)[C@@H](C)C3)c(F)c21	ZINC000169362704	562864283	/nfs/dbraw/zinc/86/42/83/562864283.db2.gz	MRLRXDAAJUBNKX-DVQFCSAFSA-N	-1	2	823.803	0.867	1	30		KCEFLM