smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)c1cc(N)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@]3(O)C(=O)C1=C2[O-]	ZINC000001535712	1069337565	/nfs/dbraw/zinc/33/75/65/1069337565.db2.gz	LRNDAPDRSWLZSE-URAOVROGSA-N	-2	3	472.498	-0.231	50	0		JBAAHL
CN1c2c(=O)[n-]c(N)nc2NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000002005305	194156289	/nfs/dbraw/zinc/15/62/89/194156289.db2.gz	ZNOVTXRBGFNYRX-STQMWFEESA-N	-3	3	459.463	-0.258	50	0	biogenic,fda	JBAAHL
CC(=O)[N-]n1c(=O)c2cc3c(=O)n([N-]C(C)=O)c(=O)c3c(C(=O)c3ccc(Cl)cc3)c2c1=O	ZINC000002154291	554071609	/nfs/dbraw/zinc/07/16/09/554071609.db2.gz	QLGWBOAHBHKWFQ-UHFFFAOYSA-N	-2	3	468.809	-0.023	50	0		JBAAHL
CN1c2c(=O)[n-]c(N)nc2NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000002572666	194162118	/nfs/dbraw/zinc/16/21/18/194162118.db2.gz	ZNOVTXRBGFNYRX-OLZOCXBDSA-N	-3	3	459.463	-0.258	50	0	world	JBAAHL
CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000003872462	194365582	/nfs/dbraw/zinc/36/55/82/194365582.db2.gz	QFAADIRHLBXJJS-ZAZJUGBXSA-N	-2	3	474.555	-0.954	50	0	in-vitro	JBAAHL
CC(C)C[C@@H](N)[C@@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000003872464	194365902	/nfs/dbraw/zinc/36/59/02/194365902.db2.gz	QFAADIRHLBXJJS-NOYHWAJDSA-N	-2	3	474.555	-0.954	50	0	in-vitro	JBAAHL
N[C@@H](Cn1cc(I)c(=O)n(Cc2ccc(C(=O)[O-])cc2)c1=O)C(=O)[O-]	ZINC000003996012	194368405	/nfs/dbraw/zinc/36/84/05/194368405.db2.gz	JHSYCOCOIYSZGI-NSHDSACASA-N	-2	3	459.196	-0.227	50	0	in-vitro	JBAAHL
CN1c2c(=O)[n-]c(N)nc2NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000004228266	194385469	/nfs/dbraw/zinc/38/54/69/194385469.db2.gz	ZNOVTXRBGFNYRX-QWHCGFSZSA-N	-3	3	459.463	-0.258	50	0	endogenous,world	JBAAHL
CN1c2c(=O)[n-]c(N)nc2NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000004228267	524031770	/nfs/dbraw/zinc/03/17/70/524031770.db2.gz	ZNOVTXRBGFNYRX-CHWSQXEVSA-N	-3	3	459.463	-0.258	50	0	endogenous,world	JBAAHL
O=c1[n-]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1	ZINC000008217141	554564324	/nfs/dbraw/zinc/56/43/24/554564324.db2.gz	UFJPAQSLHAGEBL-RRKCRQDMSA-N	-5	3	492.167	-0.476	50	0	endogenous,in-man	JBAAHL
Nc1nc2c(c(=O)[n-]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000009212425	554982929	/nfs/dbraw/zinc/98/29/29/554982929.db2.gz	VVIAGPKUTFNRDU-QWHCGFSZSA-N	-3	3	473.446	-0.731	50	0	endogenous,world	JBAAHL
Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000009212426	554982967	/nfs/dbraw/zinc/98/29/67/554982967.db2.gz	VVIAGPKUTFNRDU-CHWSQXEVSA-N	-3	3	473.446	-0.731	50	0	endogenous,world	JBAAHL
Nc1nc2c(c(=O)[n-]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000009212427	554983275	/nfs/dbraw/zinc/98/32/75/554983275.db2.gz	VVIAGPKUTFNRDU-STQMWFEESA-N	-3	3	473.446	-0.731	50	0	endogenous,fda	JBAAHL
Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000009212428	554983284	/nfs/dbraw/zinc/98/32/84/554983284.db2.gz	VVIAGPKUTFNRDU-OLZOCXBDSA-N	-3	3	473.446	-0.731	50	0	endogenous,fda	JBAAHL
COc1c2c(cc3c1C[C@@]1(C(=O)[N-]C(=O)N(C)C1=O)[C@@H](c1c(=O)[nH]c(=O)n(C)c1[O-])C3)OCO2	ZINC000009234356	555007773	/nfs/dbraw/zinc/00/77/73/555007773.db2.gz	ADKBAWJVGWFRBU-VPOQAHPWSA-N	-2	3	472.410	-0.842	50	0		JBAAHL
COc1c2c(cc3c1C[C@@]1(C(=O)[N-]C(=O)N(C)C1=O)[C@@H](c1c([O-])[nH]c(=O)n(C)c1=O)C3)OCO2	ZINC000009234356	555007770	/nfs/dbraw/zinc/00/77/70/555007770.db2.gz	ADKBAWJVGWFRBU-VPOQAHPWSA-N	-2	3	472.410	-0.842	50	0		JBAAHL
COc1c2c(cc3c1C[C@@]1(C(=O)[N-]C(=O)N(C)C1=O)[C@@H](c1c(=O)[nH]c(=O)n(C)c1[O-])C3)OCO2	ZINC000009234359	555007688	/nfs/dbraw/zinc/00/76/88/555007688.db2.gz	ADKBAWJVGWFRBU-XYQMPLONSA-N	-2	3	472.410	-0.842	50	0		JBAAHL
COc1c2c(cc3c1C[C@@]1(C(=O)[N-]C(=O)N(C)C1=O)[C@@H](c1c([O-])[nH]c(=O)n(C)c1=O)C3)OCO2	ZINC000009234359	555007684	/nfs/dbraw/zinc/00/76/84/555007684.db2.gz	ADKBAWJVGWFRBU-XYQMPLONSA-N	-2	3	472.410	-0.842	50	0		JBAAHL
COc1ccc(C(c2c([O-])nc(=O)[nH]c2[O-])c2c([O-])[nH]c(=O)[nH]c2=O)cc1C[NH+]1CCCC1	ZINC000009310746	555086843	/nfs/dbraw/zinc/08/68/43/555086843.db2.gz	IIZHYLBFDMITBO-UHFFFAOYSA-N	-2	3	457.443	-0.364	50	0		JBAAHL
O=C([O-])[C@H]1O[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000031155995	569602460	/nfs/dbraw/zinc/60/24/60/569602460.db2.gz	FNTJVYCFNVUBOL-ZUGPOPFOSA-N	-4	3	462.363	-0.152	50	0	in-vitro,metabolite	JBAAHL
O=C([O-])[C@H]1O[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000031155995	569602458	/nfs/dbraw/zinc/60/24/58/569602458.db2.gz	FNTJVYCFNVUBOL-ZUGPOPFOSA-N	-3	3	462.363	-0.152	50	0	in-vitro,metabolite	JBAAHL
C[C@]1(O)CC[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccc([O-])cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	ZINC000038143642	560086479	/nfs/dbraw/zinc/08/64/79/560086479.db2.gz	IUXOFSAPFXGQID-KLZCBZFCSA-N	-2	3	496.465	-0.525	50	0	biogenic,in-vitro	JBAAHL
C[C@]1(O)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]3OC(=O)c3ccc([O-])cc3)[C@@H]21	ZINC000042889182	525314240	/nfs/dbraw/zinc/31/42/40/525314240.db2.gz	RFCSGMIUBXUYSE-KLZCBZFCSA-N	-2	3	496.465	-0.525	50	0		JBAAHL
CN(C)c1ccc(C(c2c([O-])[nH]c(=S)[n-]c2=O)c2c([O-])[nH]c(=S)[n-]c2=O)cc1Br	ZINC000334161447	570184864	/nfs/dbraw/zinc/18/48/64/570184864.db2.gz	ZLEOLVYMTIPVKH-UHFFFAOYSA-N	-4	3	498.384	-0.107	50	0		JBAAHL