smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)N(c3c[nH]c(=O)[n-]c3=O)C4=O)cc2C(=O)N1c1c[nH]c(=O)[n-]c1=O	ZINC000003099962	552287976	/nfs/dbraw/zinc/28/79/76/552287976.db2.gz	DQMGSWOJTDSCFU-UHFFFAOYSA-N	-2	3	576.459	-1.126	50	0		KAAAHL
CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)[O-])C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21	ZINC000003938624	552423042	/nfs/dbraw/zinc/42/30/42/552423042.db2.gz	JSDXOWVAHXDYCU-VXSYNFHWSA-N	-2	3	519.587	-1.840	50	0	world	KAAAHL
O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000008215530	552984850	/nfs/dbraw/zinc/98/48/50/552984850.db2.gz	HAEJPQIATWHALX-KQYNXXCUSA-N	-5	3	508.166	-1.918	50	0	endogenous,in-man	KAAAHL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000008220535	552984997	/nfs/dbraw/zinc/98/49/97/552984997.db2.gz	PHBDHXOBFUBCJD-KQYNXXCUSA-N	-4	3	521.209	-2.225	50	0	in-vivo	KAAAHL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000008295124	552985471	/nfs/dbraw/zinc/98/54/71/552985471.db2.gz	UFZTZBNSLXELAL-IOSLPCCCSA-N	-4	3	505.210	-1.518	50	0	in-vivo	KAAAHL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000014880896	553521090	/nfs/dbraw/zinc/52/10/90/553521090.db2.gz	PHBDHXOBFUBCJD-UHTZMRCNSA-N	-4	3	521.209	-2.225	50	0		KAAAHL
O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]1O	ZINC000016969372	553585571	/nfs/dbraw/zinc/58/55/71/553585571.db2.gz	HAEJPQIATWHALX-CMEPRQAFSA-N	-5	3	508.166	-1.506	50	0		KAAAHL
O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000034060135	553980684	/nfs/dbraw/zinc/98/06/84/553980684.db2.gz	HAEJPQIATWHALX-DEGSGYPDSA-N	-5	3	508.166	-1.918	50	0		KAAAHL
O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000035000844	554033631	/nfs/dbraw/zinc/03/36/31/554033631.db2.gz	HAEJPQIATWHALX-WDHZHIADSA-N	-5	3	508.166	-1.918	50	0	in-vitro	KAAAHL
O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000035000848	554033618	/nfs/dbraw/zinc/03/36/18/554033618.db2.gz	HAEJPQIATWHALX-HUEBKHCJSA-N	-5	3	508.166	-1.918	50	0	in-vitro	KAAAHL
O=c1[n-]cnc2c1nc(Br)n2[C@H]1O[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000035077491	554034089	/nfs/dbraw/zinc/03/40/89/554034089.db2.gz	IOQIJUVWFDSKFZ-PXMDKTAGSA-N	-4	3	507.083	-1.272	50	0		KAAAHL
O=c1[n-]cnc2c1nc(Br)n2[C@H]1O[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000035077495	554034177	/nfs/dbraw/zinc/03/41/77/554034177.db2.gz	IOQIJUVWFDSKFZ-HFXAWCPLSA-N	-4	3	507.083	-1.272	50	0		KAAAHL
O=c1[n-]c(=O)n([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1Br	ZINC000038149754	554270772	/nfs/dbraw/zinc/27/07/72/554270772.db2.gz	IWFHOSULCAJGRM-UAKXSSHOSA-N	-5	3	563.036	-1.738	50	0	in-vitro	KAAAHL
NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]3O[C@H](n4cnc5c4nc[n-]c5=O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)C=CC1	ZINC000062592206	554507194	/nfs/dbraw/zinc/50/71/94/554507194.db2.gz	WXWNHSQIXJHVJY-KLKNQMSVSA-N	-3	3	666.430	-2.975	50	0		KAAAHL
O=C([O-])[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H]([N-]S(=O)(=O)[O-])[C@@H](O)O[C@@H]2COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]1O	ZINC000095661325	553706700	/nfs/dbraw/zinc/70/67/00/553706700.db2.gz	OHJKXVLJWUPWQG-PNRHKHKDSA-N	-5	3	595.488	-6.251	50	0	in-vitro	KAAAHL
CSCC[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000095680135	553707454	/nfs/dbraw/zinc/70/74/54/553707454.db2.gz	AFEHBIGDWIGTEH-AQRCPPRCSA-N	-2	3	813.935	-1.223	50	0		KAAAHL
CSCC[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000095680135	553707452	/nfs/dbraw/zinc/70/74/52/553707452.db2.gz	AFEHBIGDWIGTEH-AQRCPPRCSA-N	-2	3	813.935	-1.223	50	0		KAAAHL
CCOC(=O)C(CCC(N)(P(=O)([O-])[O-])P(=O)([O-])[O-])(CCC(N)(P(=O)([O-])[O-])P(=O)([O-])[O-])C(=O)OCC	ZINC000097956277	553837316	/nfs/dbraw/zinc/83/73/16/553837316.db2.gz	JPLFGKIGSOTCMN-UHFFFAOYSA-N	-8	3	594.277	-1.405	50	0		KAAAHL
O=c1[n-]cnc2c1nc(Br)n2[C@H]1O[C@@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]1O	ZINC000100656128	554437654	/nfs/dbraw/zinc/43/76/54/554437654.db2.gz	IOQIJUVWFDSKFZ-HJGQOHIQSA-N	-4	3	507.083	-1.272	50	0		KAAAHL
N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000101149671	554656994	/nfs/dbraw/zinc/65/69/94/554656994.db2.gz	FMJXVANOHHICFP-LEAZDLGRSA-N	-2	3	557.564	-1.600	50	0		KAAAHL
N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000101149671	554656992	/nfs/dbraw/zinc/65/69/92/554656992.db2.gz	FMJXVANOHHICFP-LEAZDLGRSA-N	-2	3	557.564	-1.600	50	0		KAAAHL
Nc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](O)O[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000106114243	571411360	/nfs/dbraw/zinc/41/13/60/571411360.db2.gz	MWAOCBKOYZCOAI-WPZGLXJQSA-N	-4	3	523.181	-2.311	50	0		KAAAHL
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c4ncnc5N)[C@H](P(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1	ZINC000169731011	571559795	/nfs/dbraw/zinc/55/97/95/571559795.db2.gz	CFVAQAKWKZNCHG-NNYOXOHSSA-O	-3	3	728.418	-2.831	50	0		KAAAHL
O=C([O-])[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H]([N-]S(=O)(=O)[O-])[C@@H](O)O[C@@H]2COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]1O	ZINC000238730526	572187897	/nfs/dbraw/zinc/18/78/97/572187897.db2.gz	OHJKXVLJWUPWQG-OYQIKJLFSA-N	-5	3	595.488	-6.251	50	0	world	KAAAHL
O=C([O-])[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H]([N-]S(=O)(=O)[O-])[C@@H](O)O[C@@H]2COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](O)[C@H]1O	ZINC000256110434	572305538	/nfs/dbraw/zinc/30/55/38/572305538.db2.gz	OHJKXVLJWUPWQG-MFUABIPBSA-N	-5	3	595.488	-6.251	50	0		KAAAHL
O=C([O-])[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H]([N-]S(=O)(=O)[O-])[C@@H](O)O[C@@H]2COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@H]1O	ZINC000256110438	572305540	/nfs/dbraw/zinc/30/55/40/572305540.db2.gz	OHJKXVLJWUPWQG-ONWQYXISSA-N	-5	3	595.488	-6.251	50	0		KAAAHL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(=O)[nH]1	ZINC000256822904	572305760	/nfs/dbraw/zinc/30/57/60/572305760.db2.gz	PHBDHXOBFUBCJD-GAWUUDPSSA-N	-4	3	521.209	-1.813	50	0		KAAAHL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000256822907	572305779	/nfs/dbraw/zinc/30/57/79/572305779.db2.gz	PHBDHXOBFUBCJD-XJCFNFQFSA-N	-4	3	521.209	-1.813	50	0		KAAAHL
NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]3O[C@H](n4cnc5c4nc[n-]c5=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1	ZINC000257373338	572322371	/nfs/dbraw/zinc/32/23/71/572322371.db2.gz	WXWNHSQIXJHVJY-APZUIURZSA-N	-3	3	666.430	-2.563	50	0		KAAAHL
NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]3O[C@H](n4cnc5c4nc[n-]c5=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)C=CC1	ZINC000257373339	572322347	/nfs/dbraw/zinc/32/23/47/572322347.db2.gz	WXWNHSQIXJHVJY-KQAFZDJBSA-N	-3	3	666.430	-2.563	50	0		KAAAHL
NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]3O[C@H](n4cnc5c4nc[n-]c5=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)C=CC1	ZINC000257373340	572322377	/nfs/dbraw/zinc/32/23/77/572322377.db2.gz	WXWNHSQIXJHVJY-MSQPJHSLSA-N	-3	3	666.430	-2.563	50	0		KAAAHL