smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H](NC(=O)C1=C[C@@H](NC(=O)CC2(CC(=O)[O-])CCCC2)[C@@H](O)[C@H](O)C1)C(N)=O	ZINC000003840045	291158049	/nfs/dbraw/zinc/15/80/49/291158049.db2.gz	QIHGLTINMJQEMJ-XNIJJKJLSA-N	-1	0	411.455	-1.062	40	0	biogenic,in-vitro	HAABRM
NC(=O)CCNC(=O)C1=C[C@@H](NC(=O)CC2(CC(=O)[O-])CCCC2)[C@@H](O)[C@H](O)C1	ZINC000003840155	291159989	/nfs/dbraw/zinc/15/99/89/291159989.db2.gz	SLGCDTBKFQSDCN-PBFPGSCMSA-N	-1	0	411.455	-1.060	40	0	biogenic,in-vitro	HAABRM
Cc1ccc(S(=O)(=O)[N-]C(=O)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2N)cc1	ZINC000004430490	557554801	/nfs/dbraw/zinc/55/48/01/557554801.db2.gz	ZIQSIAIBCOVMHE-XQCUEUFKSA-N	-1	0	412.424	-1.496	40	0		HAABRM
Cc1ccc(S(=O)(=O)[N-]C(=O)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2N)cc1	ZINC000004430491	557554772	/nfs/dbraw/zinc/55/47/72/557554772.db2.gz	ZIQSIAIBCOVMHE-MZXFEWSRSA-N	-1	0	412.424	-1.496	40	0		HAABRM
Cc1ccc(S(=O)(=O)[N-]C(=O)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2N)cc1	ZINC000004430492	557554792	/nfs/dbraw/zinc/55/47/92/557554792.db2.gz	ZIQSIAIBCOVMHE-GXCBOPRBSA-N	-1	0	412.424	-1.496	40	0		HAABRM
Cc1ccc(S(=O)(=O)[N-]C(=O)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2N)cc1	ZINC000004430493	557554785	/nfs/dbraw/zinc/55/47/85/557554785.db2.gz	ZIQSIAIBCOVMHE-YPHNTLSLSA-N	-1	0	412.424	-1.496	40	0		HAABRM
CC(=O)[N-]S(=O)(=O)c1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2NC(C)=O)cc1	ZINC000004523178	557563505	/nfs/dbraw/zinc/56/35/05/557563505.db2.gz	NKUOUCVKMLWWOT-OTJKEOIZSA-N	-1	0	417.440	-2.133	40	0		HAABRM
CC(=O)[N-]S(=O)(=O)c1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)cc1	ZINC000004523179	557563478	/nfs/dbraw/zinc/56/34/78/557563478.db2.gz	NKUOUCVKMLWWOT-QMHWVQJVSA-N	-1	0	417.440	-2.133	40	0		HAABRM
CC(=O)[N-]S(=O)(=O)c1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)cc1	ZINC000004523180	557563488	/nfs/dbraw/zinc/56/34/88/557563488.db2.gz	NKUOUCVKMLWWOT-GCSSGZNBSA-N	-1	0	417.440	-2.133	40	0		HAABRM
CC(=O)[N-]S(=O)(=O)c1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)cc1	ZINC000004523181	557563532	/nfs/dbraw/zinc/56/35/32/557563532.db2.gz	NKUOUCVKMLWWOT-RBZJEDDUSA-N	-1	0	417.440	-2.133	40	0		HAABRM
C[C@H](NC(=O)CSc1ncnc2[nH]cnc21)C(=O)N[C@@H](CCC(=O)[O-])C(N)=O	ZINC000005349429	557646193	/nfs/dbraw/zinc/64/61/93/557646193.db2.gz	KUXFLWQIZKORAI-YUMQZZPRSA-N	-1	0	409.428	-1.215	40	0		HAABRM
C[C@@H](NC(=O)CSc1ncnc2[nH]cnc21)C(=O)N[C@@H](CCC(=O)[O-])C(N)=O	ZINC000005349434	557646222	/nfs/dbraw/zinc/64/62/22/557646222.db2.gz	KUXFLWQIZKORAI-SFYZADRCSA-N	-1	0	409.428	-1.215	40	0		HAABRM
C[C@H](NC(=O)CSc1ncnc2[nH]cnc21)C(=O)N[C@H](CCC(=O)[O-])C(N)=O	ZINC000005349435	557646286	/nfs/dbraw/zinc/64/62/86/557646286.db2.gz	KUXFLWQIZKORAI-JGVFFNPUSA-N	-1	0	409.428	-1.215	40	0		HAABRM
C[C@@H](NC(=O)CSc1ncnc2[nH]cnc21)C(=O)N[C@H](CCC(=O)[O-])C(N)=O	ZINC000005349437	557646254	/nfs/dbraw/zinc/64/62/54/557646254.db2.gz	KUXFLWQIZKORAI-HTQZYQBOSA-N	-1	0	409.428	-1.215	40	0		HAABRM
Cn1[nH+]c(N)c2cn([C@H]3O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c3ncnc1c23	ZINC000005385243	557649875	/nfs/dbraw/zinc/64/98/75/557649875.db2.gz	URLYINUFLXOMHP-BUGNERGVSA-N	-1	0	400.288	-1.371	40	0		HAABRM
Cn1[nH+]c(N)c2cn([C@@H]3O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c3ncnc1c23	ZINC000005385244	557649883	/nfs/dbraw/zinc/64/98/83/557649883.db2.gz	URLYINUFLXOMHP-FCCZHNFCSA-N	-1	0	400.288	-1.371	40	0		HAABRM
Cn1[nH+]c(N)c2cn([C@H]3O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]3O)c3ncnc1c23	ZINC000005385245	557650118	/nfs/dbraw/zinc/65/01/18/557650118.db2.gz	URLYINUFLXOMHP-DUWABBFASA-N	-1	0	400.288	-1.371	40	0		HAABRM
CC(=O)N1CCN(C(=O)CSCC(=O)[O-])C[C@H]1C(=O)N[C@H]1CCCNC1=O	ZINC000005413935	291152545	/nfs/dbraw/zinc/15/25/45/291152545.db2.gz	HRGBVVJIPDYCFU-RYUDHWBXSA-N	-1	0	400.457	-1.742	40	0	biogenic,in-vitro	HAABRM
CC(C)(Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1)[P@@](=O)([O-])O	ZINC000005496659	557658035	/nfs/dbraw/zinc/65/80/35/557658035.db2.gz	RAPOFIDCKFEVMG-POYYFJLXSA-N	-1	0	405.304	-1.531	40	0		HAABRM
CC(C)(Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1)[P@@](=O)([O-])O	ZINC000005496661	557658007	/nfs/dbraw/zinc/65/80/07/557658007.db2.gz	RAPOFIDCKFEVMG-TXRROPDSSA-N	-1	0	405.304	-1.531	40	0		HAABRM
Cc1ccc(S(=O)(=O)n2nc([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c([O-])c2C(N)=O)cc1	ZINC000005567288	557662425	/nfs/dbraw/zinc/66/24/25/557662425.db2.gz	DQJVUTFHPZANHB-ZEQHWRKHSA-N	-1	0	413.408	-1.613	40	0		HAABRM
Cc1ccc(S(=O)(=O)n2nc([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c([O-])c2C(N)=O)cc1	ZINC000005567291	557662415	/nfs/dbraw/zinc/66/24/15/557662415.db2.gz	DQJVUTFHPZANHB-FFFUXKDYSA-N	-1	0	413.408	-1.613	40	0		HAABRM
Cc1ccc(S(=O)(=O)n2nc([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c([O-])c2C(N)=O)cc1	ZINC000005567292	557662409	/nfs/dbraw/zinc/66/24/09/557662409.db2.gz	DQJVUTFHPZANHB-VFGSGVCASA-N	-1	0	413.408	-1.613	40	0		HAABRM
Cc1ccc(S(=O)(=O)n2nc([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c([O-])c2C(N)=O)cc1	ZINC000005567294	557662388	/nfs/dbraw/zinc/66/23/88/557662388.db2.gz	DQJVUTFHPZANHB-WRESQXIRSA-N	-1	0	413.408	-1.613	40	0		HAABRM
COC(=O)C1=CC[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@H]12	ZINC000005760337	557673369	/nfs/dbraw/zinc/67/33/69/557673369.db2.gz	DKSFGHQZRXXSTP-ZYSXODJQSA-N	-1	0	402.352	-2.137	40	0		HAABRM
O=c1[n-]c(=O)c(Sc2nc3c(nc[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)n[nH]1	ZINC000006142275	557690504	/nfs/dbraw/zinc/69/05/04/557690504.db2.gz	YIARQZNWUTYCAO-SMFQZBTLSA-N	-1	0	411.356	-3.346	40	0		HAABRM
O=c1[n-]c(=O)c(Sc2nc3c(nc[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n[nH]1	ZINC000006142277	560739647	/nfs/dbraw/zinc/73/96/47/560739647.db2.gz	YIARQZNWUTYCAO-NZPVLBTQSA-N	-1	0	411.356	-3.346	40	0		HAABRM
COC(=O)C1=CC[C@H]2C(C(=O)[O-])=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@H]12	ZINC000008652656	557798653	/nfs/dbraw/zinc/79/86/53/557798653.db2.gz	DKSFGHQZRXXSTP-MPCSEMDJSA-N	-1	0	402.352	-2.137	40	0		HAABRM
COC(=O)C1=CC[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@@H]12	ZINC000008652657	557798646	/nfs/dbraw/zinc/79/86/46/557798646.db2.gz	DKSFGHQZRXXSTP-WBBQAKQHSA-N	-1	0	402.352	-2.137	40	0		HAABRM
O=c1[n-]c(=O)c(Sc2nc3c(nc[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)n[nH]1	ZINC000011582476	560772334	/nfs/dbraw/zinc/77/23/34/560772334.db2.gz	YIARQZNWUTYCAO-IPQUBLOASA-N	-1	0	411.356	-3.346	40	0		HAABRM
O=c1[n-]c(=O)c(Sc2nc3c(nc[nH]c3=O)n2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)n[nH]1	ZINC000011582477	560772366	/nfs/dbraw/zinc/77/23/66/560772366.db2.gz	YIARQZNWUTYCAO-DWENXGQPSA-N	-1	0	411.356	-3.346	40	0		HAABRM
[NH3+]CCCC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000013514809	558536258	/nfs/dbraw/zinc/53/62/58/558536258.db2.gz	ALSOBLJLPFYJBR-DCAQKATOSA-N	-1	0	404.420	-1.774	40	0		HAABRM
C[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000015721409	558749651	/nfs/dbraw/zinc/74/96/51/558749651.db2.gz	VHPVBPCCWVDGJL-IRIUXVKKSA-N	-1	0	411.411	-1.438	40	0		HAABRM
O=C([O-])CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1	ZINC000015721529	558749622	/nfs/dbraw/zinc/74/96/22/558749622.db2.gz	CSVCLHYFVGHUCM-AVGNSLFASA-N	-1	0	420.426	-2.093	40	0	in-vitro	HAABRM
Cn1[nH+]c(N)c2cn([C@@H]3O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]3O)c3ncnc1c23	ZINC000017104328	571310862	/nfs/dbraw/zinc/31/08/62/571310862.db2.gz	URLYINUFLXOMHP-VPFIQFBESA-N	-1	0	400.288	-1.371	40	0		HAABRM
CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(I)c(=O)[n-]1	ZINC000017175365	558824830	/nfs/dbraw/zinc/82/48/30/558824830.db2.gz	WSORRFJIALBNLK-FJFJXFQQSA-N	-1	0	415.209	-1.053	40	0		HAABRM
CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(I)c(=O)[n-]1	ZINC000017175366	558824877	/nfs/dbraw/zinc/82/48/77/558824877.db2.gz	WSORRFJIALBNLK-ICKFSKTQSA-N	-1	0	415.209	-1.053	40	0		HAABRM
Nc1n[nH]c(NC(=O)C2=NS(=O)(=O)c3cc(S(N)(=O)=O)c(Cl)cc3[N-]2)n1	ZINC000017213245	571310958	/nfs/dbraw/zinc/31/09/58/571310958.db2.gz	NVMNUUPSFVMQKX-UHFFFAOYSA-N	-1	0	420.820	-1.719	40	0		HAABRM
C[C@@H](O)CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[N@@H+](CC(=O)[O-])CC1	ZINC000022016976	558458021	/nfs/dbraw/zinc/45/80/21/558458021.db2.gz	IQUHNCOJRJBMSU-CQSZACIVSA-N	-1	0	404.464	-2.157	40	0	fda	HAABRM
C[C@H](O)CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[N@@H+](CC(=O)[O-])CC1	ZINC000022016981	558458092	/nfs/dbraw/zinc/45/80/92/558458092.db2.gz	IQUHNCOJRJBMSU-AWEZNQCLSA-N	-1	0	404.464	-2.157	40	0	fda	HAABRM
O=C([O-])CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1	ZINC000028631749	558702784	/nfs/dbraw/zinc/70/27/84/558702784.db2.gz	CSVCLHYFVGHUCM-XQQFMLRXSA-N	-1	0	420.426	-2.093	40	0	in-vitro	HAABRM
C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000031156646	291151251	/nfs/dbraw/zinc/15/12/51/291151251.db2.gz	XSCVKBFEPYGZSL-NBLOLSIESA-N	-1	0	404.368	-1.747	40	0	biogenic,in-vitro	HAABRM
CC(C)(Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1)[P@@](=O)([O-])O	ZINC000031960561	519331020	/nfs/dbraw/zinc/33/10/20/519331020.db2.gz	RAPOFIDCKFEVMG-IZCITBFLSA-N	-1	0	405.304	-1.943	40	0		HAABRM
CC(C)(Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1)[P@@](=O)([O-])O	ZINC000031960564	519329934	/nfs/dbraw/zinc/32/99/34/519329934.db2.gz	RAPOFIDCKFEVMG-YRCUVVFSSA-N	-1	0	405.304	-1.943	40	0		HAABRM
C/C(=C\C=C\C[C@H](C)[C@H](O)CC(=O)[O-])C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000035075874	290664689	/nfs/dbraw/zinc/66/46/89/290664689.db2.gz	JWAGJGCOOSEMAU-GQSOVDIJSA-N	-1	0	404.412	-1.306	40	0	biogenic,in-vitro	HAABRM
C/C(=C\C=C\C[C@@H](C)[C@H](O)CC(=O)[O-])C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000035075875	291150877	/nfs/dbraw/zinc/15/08/77/291150877.db2.gz	JWAGJGCOOSEMAU-KEVOZXHESA-N	-1	0	404.412	-1.306	40	0	biogenic,in-vitro	HAABRM
C/C(=C\C=C\C[C@H](C)[C@@H](O)CC(=O)[O-])C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000035075876	290664642	/nfs/dbraw/zinc/66/46/42/290664642.db2.gz	JWAGJGCOOSEMAU-APQGQWKGSA-N	-1	0	404.412	-1.306	40	0	biogenic,in-vitro	HAABRM
C/C(=C\C=C\C[C@@H](C)[C@@H](O)CC(=O)[O-])C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000035075877	290664703	/nfs/dbraw/zinc/66/47/03/290664703.db2.gz	JWAGJGCOOSEMAU-FFQVMOMZSA-N	-1	0	404.412	-1.306	40	0	biogenic,in-vitro	HAABRM
O=C([O-])[C@@H](O)[C@@H]1O[C@H](n2cc(I)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000036644244	558800662	/nfs/dbraw/zinc/80/06/62/558800662.db2.gz	VMFQINVNGDHGDI-ZWGHOWJVSA-N	-1	0	414.108	-2.794	40	0		HAABRM
O=C([O-])[C@@H](O)[C@@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000036644245	558800693	/nfs/dbraw/zinc/80/06/93/558800693.db2.gz	VMFQINVNGDHGDI-UXTLFEIASA-N	-1	0	414.108	-2.794	40	0		HAABRM
O=C([O-])[C@@H](O)[C@@H]1O[C@H](n2cc(I)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	ZINC000036644246	557849350	/nfs/dbraw/zinc/84/93/50/557849350.db2.gz	VMFQINVNGDHGDI-WBPSRJQOSA-N	-1	0	414.108	-2.794	40	0		HAABRM
O=C([O-])[C@@H](O)[C@@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	ZINC000036644247	558800722	/nfs/dbraw/zinc/80/07/22/558800722.db2.gz	VMFQINVNGDHGDI-GRJZWZNASA-N	-1	0	414.108	-2.794	40	0		HAABRM
Cc1cc(=O)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NS(=O)(=O)[O-])ccc12	ZINC000044699305	526151433	/nfs/dbraw/zinc/15/14/33/526151433.db2.gz	WTEDCRZHOZSQII-BTAUDXDXSA-N	-1	0	417.392	-1.320	40	0	in-vitro	HAABRM
O=C([O-])CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCC(=O)N1	ZINC000071789738	558912153	/nfs/dbraw/zinc/91/21/53/558912153.db2.gz	CSVCLHYFVGHUCM-AGIUHOORSA-N	-1	0	420.426	-2.093	40	0	in-vitro	HAABRM
O=C([O-])CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCC(=O)N1	ZINC000071789739	558912243	/nfs/dbraw/zinc/91/22/43/558912243.db2.gz	CSVCLHYFVGHUCM-UPJWGTAASA-N	-1	0	420.426	-2.093	40	0	in-vitro	HAABRM
COC(=O)C1=CC[C@H]2C(C(=O)[O-])=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@@H]12	ZINC000085950354	559057917	/nfs/dbraw/zinc/05/79/17/559057917.db2.gz	DKSFGHQZRXXSTP-QTBHNTNJSA-N	-1	0	402.352	-2.137	40	0		HAABRM
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