smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)OC[C@@H]1O[C@H](n2cc(I)c(=O)[n-]c2=O)C[C@H]1OC(C)=O	ZINC000002597048	568801523	/nfs/dbraw/zinc/80/15/23/568801523.db2.gz	LVDYIZDWXVFTQG-VWYCJHECSA-N	-1	3	438.174	-0.077	40	0		IBABHM
CC(C)C[C@@H](NC(=O)C1=C[C@@H]([N-]S(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)C1)C(N)=O	ZINC000004221780	291305275	/nfs/dbraw/zinc/30/52/75/291305275.db2.gz	UIZAKPTXXWLYOK-RGCMKSIDSA-N	-1	3	431.536	-0.537	40	0	biogenic,in-vitro	IBABHM
CS(=O)(=O)[N-][C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cncn2)cc1	ZINC000004259882	291306953	/nfs/dbraw/zinc/30/69/53/291306953.db2.gz	GQGDKMILVGABAX-BYNSBNAKSA-N	-1	3	434.438	-0.697	40	0	biogenic,in-vitro	IBABHM
Cc1c2cccc(O)c2c([O-])c2c1C[C@@H]1[C@H](N(C)C)[C@H](O)[C@H](C(N)=O)C(=O)[C@]1(O)C2=O	ZINC000005028821	556028918	/nfs/dbraw/zinc/02/89/18/556028918.db2.gz	SQFUCRKGHXROBP-FKTWKVNYSA-N	-1	3	428.441	-0.379	40	0		IBABHM
Cc1c2cccc(O)c2c([O-])c2c1C[C@H]1[C@H](N(C)C)[C@H](O)[C@H](C(N)=O)C(=O)[C@]1(O)C2=O	ZINC000005028822	556028880	/nfs/dbraw/zinc/02/88/80/556028880.db2.gz	SQFUCRKGHXROBP-PKQIFIBESA-N	-1	3	428.441	-0.379	40	0		IBABHM
Cc1c2cccc(O)c2c([O-])c2c1C[C@@H]1[C@@H](N(C)C)[C@H](O)[C@H](C(N)=O)C(=O)[C@]1(O)C2=O	ZINC000005028824	556028928	/nfs/dbraw/zinc/02/89/28/556028928.db2.gz	SQFUCRKGHXROBP-QBGGIVCHSA-N	-1	3	428.441	-0.379	40	0		IBABHM
Cc1c2cccc(O)c2c([O-])c2c1C[C@H]1[C@@H](N(C)C)[C@H](O)[C@H](C(N)=O)C(=O)[C@]1(O)C2=O	ZINC000005028825	556029310	/nfs/dbraw/zinc/02/93/10/556029310.db2.gz	SQFUCRKGHXROBP-MDNJMMKTSA-N	-1	3	428.441	-0.379	40	0		IBABHM
Cc1cccc(OCC(=O)Nc2nc3c(ncn3[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c(=O)[n-]2)c1	ZINC000006142552	556077531	/nfs/dbraw/zinc/07/75/31/556077531.db2.gz	LUIIRNXKBAXCIH-HVFZGPLGSA-N	-1	3	431.405	-0.943	40	0		IBABHM
Cc1cccc(OCC(=O)Nc2nc3c(ncn3[C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c(=O)[n-]2)c1	ZINC000006142553	556077444	/nfs/dbraw/zinc/07/74/44/556077444.db2.gz	LUIIRNXKBAXCIH-WMNQNFFBSA-N	-1	3	431.405	-0.943	40	0		IBABHM
Cc1cccc(OCC(=O)Nc2nc3c(ncn3[C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c(=O)[n-]2)c1	ZINC000006142554	557146022	/nfs/dbraw/zinc/14/60/22/557146022.db2.gz	LUIIRNXKBAXCIH-PDOBJIDASA-N	-1	3	431.405	-0.943	40	0		IBABHM
Cc1cccc(OCC(=O)Nc2nc3c(ncn3[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c(=O)[n-]2)c1	ZINC000006142555	557146159	/nfs/dbraw/zinc/14/61/59/557146159.db2.gz	LUIIRNXKBAXCIH-ZJQCNOOHSA-N	-1	3	431.405	-0.943	40	0		IBABHM
Nc1ccc(S(=O)(=O)NN=c2nc(N3CCOCC3)nc(N3CCOCC3)[n-]2)cc1	ZINC000008615729	132288607	/nfs/dbraw/zinc/28/86/07/132288607.db2.gz	CRSBTTMEKJNRRB-UHFFFAOYSA-N	-1	3	436.498	-0.568	40	0		IBABHM
Cc1cccc(OCC(=O)Nc2nc3c(ncn3[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c(=O)[n-]2)c1	ZINC000011582584	557229694	/nfs/dbraw/zinc/22/96/94/557229694.db2.gz	LUIIRNXKBAXCIH-GMIDFTQGSA-N	-1	3	431.405	-0.943	40	0		IBABHM
Cc1ccc(S(=O)(=O)[N-]c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2)cc1	ZINC000012483782	525610444	/nfs/dbraw/zinc/61/04/44/525610444.db2.gz	NZENYHCNTQDWKQ-BRIYLRKRSA-N	-1	3	425.459	-0.025	40	0		IBABHM
Cc1ccc(S(=O)(=O)[N-]c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2)cc1	ZINC000012483791	525609715	/nfs/dbraw/zinc/60/97/15/525609715.db2.gz	NZENYHCNTQDWKQ-JKEDJMADSA-N	-1	3	425.459	-0.025	40	0		IBABHM
CC(=O)OC[C@H]1O[C@@H](n2cc(Br)c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000013361607	519756688	/nfs/dbraw/zinc/75/66/88/519756688.db2.gz	OVWGEZUVGHETAU-OWTLIXCDSA-N	-1	3	449.210	-0.377	40	0		IBABHM
CC(=O)OC[C@H]1O[C@@H](n2cc(Br)c(=O)[n-]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000015657724	556540777	/nfs/dbraw/zinc/54/07/77/556540777.db2.gz	OVWGEZUVGHETAU-HKUMRIAESA-N	-1	3	449.210	-0.377	40	0	in-vitro	IBABHM
CC(=O)OC[C@@H]1O[C@@H](n2cc(Br)c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000027519906	557263476	/nfs/dbraw/zinc/26/34/76/557263476.db2.gz	OVWGEZUVGHETAU-KZVDOYCCSA-N	-1	3	449.210	-0.377	40	0		IBABHM
CC(=O)OC[C@H]1O[C@@H](n2cc(Br)c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000027519908	557263462	/nfs/dbraw/zinc/26/34/62/557263462.db2.gz	OVWGEZUVGHETAU-NRWUCQMLSA-N	-1	3	449.210	-0.377	40	0		IBABHM
O=C(Nc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[n-]c1=O)NC12CC3CC(CC(C3)C1)C2	ZINC000028294783	556450983	/nfs/dbraw/zinc/45/09/83/556450983.db2.gz	YLQTYPYFTQOOAF-ZYAAJDKTSA-N	-1	3	436.465	-0.762	40	0		IBABHM
O=C(Nc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[n-]c1=O)NC12CC3CC(CC(C3)C1)C2	ZINC000028294785	557703743	/nfs/dbraw/zinc/70/37/43/557703743.db2.gz	YLQTYPYFTQOOAF-OCWWDMAVSA-N	-1	3	436.465	-0.762	40	0		IBABHM
O=C(Nc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[n-]c1=O)NC12CC3CC(CC(C3)C1)C2	ZINC000028294787	556451106	/nfs/dbraw/zinc/45/11/06/556451106.db2.gz	YLQTYPYFTQOOAF-UXCHGRSXSA-N	-1	3	436.465	-0.762	40	0		IBABHM
Cc1ccc(S(=O)(=O)[N-]c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2)cc1	ZINC000034086897	557810654	/nfs/dbraw/zinc/81/06/54/557810654.db2.gz	NZENYHCNTQDWKQ-VHPHOLNESA-N	-1	3	425.459	-0.025	40	0		IBABHM
Cc1ccc(S(=O)(=O)[N-]c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2)cc1	ZINC000034086898	557811074	/nfs/dbraw/zinc/81/10/74/557811074.db2.gz	NZENYHCNTQDWKQ-UURKPOQGSA-N	-1	3	425.459	-0.025	40	0		IBABHM
O=C(Nc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]c1=O)NC12CC3CC(CC(C3)C1)C2	ZINC000035074962	527473888	/nfs/dbraw/zinc/47/38/88/527473888.db2.gz	YLQTYPYFTQOOAF-HRYXARSMSA-N	-1	3	436.465	-0.762	40	0		IBABHM
O=C(Nc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]c1=O)NC12CC3CC(CC(C3)C1)C2	ZINC000035074963	527474297	/nfs/dbraw/zinc/47/42/97/527474297.db2.gz	YLQTYPYFTQOOAF-TZFFEELCSA-N	-1	3	436.465	-0.762	40	0		IBABHM
Cc1cc(=O)c2c([O-])c3c(cc2o1)O[C@@H](C(C)(C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C3	ZINC000035454967	526135419	/nfs/dbraw/zinc/13/54/19/526135419.db2.gz	KHWKLNXMSVVKCH-QSZLYVTFSA-N	-1	3	438.429	-0.294	40	0	biogenic,in-vitro	IBABHM
Cc1cc(=O)c2c([O-])c3c(cc2o1)O[C@H](C(C)(C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C3	ZINC000035454969	526135029	/nfs/dbraw/zinc/13/50/29/526135029.db2.gz	KHWKLNXMSVVKCH-JFDWIMJISA-N	-1	3	438.429	-0.294	40	0	biogenic,in-vitro	IBABHM
Cc1cc(=O)c2c([O-])c3c(cc2o1)O[C@@H](C(C)(C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C3	ZINC000035454973	526134475	/nfs/dbraw/zinc/13/44/75/526134475.db2.gz	KHWKLNXMSVVKCH-YRBSRBFQSA-N	-1	3	438.429	-0.294	40	0	biogenic,in-vitro	IBABHM
Cc1cc(=O)c2c([O-])c3c(cc2o1)O[C@H](C(C)(C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C3	ZINC000035454976	526134694	/nfs/dbraw/zinc/13/46/94/526134694.db2.gz	KHWKLNXMSVVKCH-NQYOZRFVSA-N	-1	3	438.429	-0.294	40	0	biogenic,in-vitro	IBABHM
CC(=O)OC[C@@H]1O[C@@H](n2cc(Br)c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000036047436	519755926	/nfs/dbraw/zinc/75/59/26/519755926.db2.gz	OVWGEZUVGHETAU-ZJQBRPOHSA-N	-1	3	449.210	-0.377	40	0		IBABHM
N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000039832982	556630033	/nfs/dbraw/zinc/63/00/33/556630033.db2.gz	XYLSGAWRCZECIQ-JYJNAYRXSA-N	-1	3	438.481	-0.690	40	0		IBABHM
CN(C)CCOC(=O)[C@@H]1[C@H]2C=C[C@H]([C@@H](C(=O)OCC[NH+](C)C)[C@H]2C(=O)[O-])[C@@H]1C(=O)[O-]	ZINC000247985217	569206852	/nfs/dbraw/zinc/20/68/52/569206852.db2.gz	KIOMUCOGULCZIB-OSLXHZNNSA-N	-1	3	426.466	-0.354	40	0		IBABHM
Cc1ccc(S(=O)(=O)[N-]c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)cc1	ZINC000253497341	569208707	/nfs/dbraw/zinc/20/87/07/569208707.db2.gz	NZENYHCNTQDWKQ-OYSTVDSJSA-N	-1	3	425.459	-0.025	40	0		IBABHM
Cc1ccc(S(=O)(=O)[N-]c2ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)cc1	ZINC000253497342	569208615	/nfs/dbraw/zinc/20/86/15/569208615.db2.gz	NZENYHCNTQDWKQ-QXCZDIPSSA-N	-1	3	425.459	-0.025	40	0		IBABHM
Cc1cc(=O)c2c([O-])c3c(cc2o1)O[C@@H](C(C)(C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3	ZINC000253500744	560039013	/nfs/dbraw/zinc/03/90/13/560039013.db2.gz	KHWKLNXMSVVKCH-GCPNWKPMSA-N	-1	3	438.429	-0.294	40	0	biogenic,in-vitro	IBABHM
Cc1cc(=O)c2c([O-])c3c(cc2o1)O[C@H](C(C)(C)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3	ZINC000253500746	560039029	/nfs/dbraw/zinc/03/90/29/560039029.db2.gz	KHWKLNXMSVVKCH-GTWBZJPCSA-N	-1	3	438.429	-0.294	40	0	biogenic,in-vitro	IBABHM
Cc1cc(=O)c2c([O-])c3c(cc2o1)O[C@H](C(C)(C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3	ZINC000253500748	560039024	/nfs/dbraw/zinc/03/90/24/560039024.db2.gz	KHWKLNXMSVVKCH-IWUPOPMTSA-N	-1	3	438.429	-0.294	40	0	biogenic,in-vitro	IBABHM
Cc1cc(=O)c2c([O-])c3c(cc2o1)O[C@@H](C(C)(C)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3	ZINC000253500750	560039019	/nfs/dbraw/zinc/03/90/19/560039019.db2.gz	KHWKLNXMSVVKCH-SQJYZKEISA-N	-1	3	438.429	-0.294	40	0	biogenic,in-vitro	IBABHM
O=C(Nc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[n-]c1=O)NC12CC3CC(CC(C3)C1)C2	ZINC000253618198	569209173	/nfs/dbraw/zinc/20/91/73/569209173.db2.gz	YLQTYPYFTQOOAF-ORSQEIKCSA-N	-1	3	436.465	-0.349	40	0		IBABHM
O=C(Nc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[n-]c1=O)NC12CC3CC(CC(C3)C1)C2	ZINC000253618199	569209213	/nfs/dbraw/zinc/20/92/13/569209213.db2.gz	YLQTYPYFTQOOAF-PCSDGDBPSA-N	-1	3	436.465	-0.349	40	0		IBABHM
O=C(Nc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]c1=O)NC12CC3CC(CC(C3)C1)C2	ZINC000253618200	569209152	/nfs/dbraw/zinc/20/91/52/569209152.db2.gz	YLQTYPYFTQOOAF-SKOHSRKDSA-N	-1	3	436.465	-0.349	40	0		IBABHM
Nc1nc2c(c(N)n1)C[C@]1(COCCN(C(=O)CCCNC(=O)c3cncc([O-])c3)C1)O2	ZINC000257212383	568670984	/nfs/dbraw/zinc/67/09/84/568670984.db2.gz	CDEJDXQWLLTYLT-FQEVSTJZSA-N	-1	3	443.464	-0.516	40	0		IBABHM
Nc1nc2c(c(N)n1)C[C@@]1(COCCN(C(=O)CCCNC(=O)c3cncc([O-])c3)C1)O2	ZINC000257212384	568671171	/nfs/dbraw/zinc/67/11/71/568671171.db2.gz	CDEJDXQWLLTYLT-HXUWFJFHSA-N	-1	3	443.464	-0.516	40	0		IBABHM
C[C@]1(O)CC2(CCN(C(=O)[C@@H](N)CCC(=O)[O-])CC2)OC[C@@H]1n1cnc2c1ncnc2N	ZINC000257231134	568679467	/nfs/dbraw/zinc/67/94/67/568679467.db2.gz	GFKGZFYWCAMQPP-JMERFSKESA-N	-1	3	447.496	-0.326	40	0		IBABHM
O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1C[C@@H](O)[C@H](n2cc(F)c(=O)[n-]c2=O)C1	ZINC000257232836	568680377	/nfs/dbraw/zinc/68/03/77/568680377.db2.gz	GMQDTWUAQLKCAE-CHWSQXEVSA-N	-1	3	437.428	-0.523	40	0		IBABHM
C[C@]1(O)COC2(CCN(C(=O)[C@@H](N)CCC(=O)[O-])CC2)C[C@@H]1n1cnc2c1ncnc2N	ZINC000257237535	568682850	/nfs/dbraw/zinc/68/28/50/568682850.db2.gz	HGYYSRMQLJUOLK-JMERFSKESA-N	-1	3	447.496	-0.326	40	0		IBABHM
O=C(CC[C@]1(c2ccc(F)cc2)NC(=O)[N-]C1=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	ZINC000257237757	568682828	/nfs/dbraw/zinc/68/28/28/568682828.db2.gz	HIAWAXAXWBXSOL-BZSOYRFXSA-N	-1	3	434.468	-0.019	40	0		IBABHM
O=C(CC[C@@]1(c2ccc(F)cc2)NC(=O)[N-]C1=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	ZINC000257237758	568682719	/nfs/dbraw/zinc/68/27/19/568682719.db2.gz	HIAWAXAXWBXSOL-PZPFTHLGSA-N	-1	3	434.468	-0.019	40	0		IBABHM
Cc1cn([C@H]2COC3(CCN(C(=O)[C@@H](N)CCC(=O)[O-])CC3)C[C@]2(C)O)c(=O)[nH]c1=O	ZINC000257244337	568685791	/nfs/dbraw/zinc/68/57/91/568685791.db2.gz	IKVSVQAZILNZBM-NJSLBKSFSA-N	-1	3	438.481	-0.477	40	0		IBABHM
Nc1nc2c(c(N)n1)C[C@]1(COCCN(C(=O)CCNC(=O)c3cncc([O-])c3)C1)O2	ZINC000257250675	568688796	/nfs/dbraw/zinc/68/87/96/568688796.db2.gz	JNMVXSRLRGGLNZ-IBGZPJMESA-N	-1	3	429.437	-0.906	40	0		IBABHM
Nc1nc2c(c(N)n1)C[C@@]1(COCCN(C(=O)CCNC(=O)c3cncc([O-])c3)C1)O2	ZINC000257250676	568688686	/nfs/dbraw/zinc/68/86/86/568688686.db2.gz	JNMVXSRLRGGLNZ-LJQANCHMSA-N	-1	3	429.437	-0.906	40	0		IBABHM
Cc1cn([C@H]2CC3(CCN(C(=O)[C@@H](N)CCC(=O)[O-])CC3)OC[C@]2(C)O)c(=O)[nH]c1=O	ZINC000257263715	568694983	/nfs/dbraw/zinc/69/49/83/568694983.db2.gz	LRDCJEXFAGRZJH-NJSLBKSFSA-N	-1	3	438.481	-0.477	40	0		IBABHM
C[C@]1(O)CC2(CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)OC[C@@H]1n1cc(F)c(=O)[n-]c1=O	ZINC000257293643	568708314	/nfs/dbraw/zinc/70/83/14/568708314.db2.gz	QQNLXSLIRXEYLH-LXIYXOSZSA-N	-1	3	442.444	-0.646	40	0		IBABHM
CC(C)(C)OC(=O)NCCC(=O)N[C@@H]1CC[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@H](O)[C@@H]1O	ZINC000257330444	568724675	/nfs/dbraw/zinc/72/46/75/568724675.db2.gz	XOLUTKTYKLFCAU-OXHZDVMGSA-N	-1	3	430.433	-0.456	40	0		IBABHM
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