smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C1c2c(Cl)ccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000004149268	562932546	/nfs/dbraw/zinc/93/25/46/562932546.db2.gz	RNIADBXQDMCFEN-IWVLMIASSA-N	-2	3	476.869	0.059	50	30	in-vitro	JCEAHL
C=C1c2c(Cl)ccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000004149268	562932544	/nfs/dbraw/zinc/93/25/44/562932544.db2.gz	RNIADBXQDMCFEN-IWVLMIASSA-N	-2	3	476.869	0.059	50	30	in-vitro	JCEAHL
COc1ccc(S(=O)(=O)[N-]c2ccccc2OC)cc1N=Nc1c([O-])[nH]c(=S)[n-]c1=O	ZINC000009508650	524644990	/nfs/dbraw/zinc/64/49/90/524644990.db2.gz	DWTHQDARFLIKJH-UHFFFAOYSA-N	-3	3	463.497	0.803	50	30		JCEAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(NN=C2C(=O)[N-]C(=S)NC2=O)c1	ZINC000009508650	524644979	/nfs/dbraw/zinc/64/49/79/524644979.db2.gz	DWTHQDARFLIKJH-UHFFFAOYSA-N	-2	3	463.497	0.803	50	30		JCEAHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c([O-])ccc([N+](=O)[O-])c4C[C@H]3C[C@H]12	ZINC000011616917	555791899	/nfs/dbraw/zinc/79/18/99/555791899.db2.gz	PHMPSHIUYYLXKR-VLHFWVDLSA-N	-3	3	459.411	0.029	50	30		JCEAHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c([O-])c([N+](=O)[O-])ccc4C[C@H]3C[C@@H]12	ZINC000013736631	555606401	/nfs/dbraw/zinc/60/64/01/555606401.db2.gz	IEJWCNPEOOQYLP-CROFIWJMSA-N	-3	3	459.411	0.029	50	30	in-vitro	JCEAHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c([O-])c([N+](=O)[O-])ccc4C[C@H]3C[C@@H]12	ZINC000013736631	555606399	/nfs/dbraw/zinc/60/63/99/555606399.db2.gz	IEJWCNPEOOQYLP-CROFIWJMSA-N	-3	3	459.411	0.029	50	30	in-vitro	JCEAHL
CN(C)c1ccc(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-]	ZINC000014879992	555840668	/nfs/dbraw/zinc/84/06/68/555840668.db2.gz	DYKFCLLONBREIL-KVUCHLLUSA-N	-2	3	457.483	0.187	50	30	fda	JCEAHL
CN(C)c1ccc(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-]	ZINC000014879992	555840665	/nfs/dbraw/zinc/84/06/65/555840665.db2.gz	DYKFCLLONBREIL-KVUCHLLUSA-N	-2	3	457.483	0.187	50	30	fda	JCEAHL
CN(C)c1ccc(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-]	ZINC000019800833	556378305	/nfs/dbraw/zinc/37/83/05/556378305.db2.gz	DYKFCLLONBREIL-PYOFKWECSA-N	-2	3	457.483	0.187	50	30	biogenic,in-vitro	JCEAHL
CN(C)c1ccc(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-]	ZINC000019800833	556378301	/nfs/dbraw/zinc/37/83/01/556378301.db2.gz	DYKFCLLONBREIL-PYOFKWECSA-N	-2	3	457.483	0.187	50	30	biogenic,in-vitro	JCEAHL
CN(C)c1ccc(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-]	ZINC000029240863	556349279	/nfs/dbraw/zinc/34/92/79/556349279.db2.gz	DYKFCLLONBREIL-KLURGKLGSA-N	-2	3	457.483	0.187	50	30		JCEAHL
CN(C)c1ccc(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-]	ZINC000029240863	556349273	/nfs/dbraw/zinc/34/92/73/556349273.db2.gz	DYKFCLLONBREIL-KLURGKLGSA-N	-2	3	457.483	0.187	50	30		JCEAHL
CN(C)c1ccc(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-]	ZINC000036372473	569773605	/nfs/dbraw/zinc/77/36/05/569773605.db2.gz	DYKFCLLONBREIL-WTIUCFQTSA-N	-2	3	457.483	0.187	50	30		JCEAHL
CN(C)c1ccc(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-]	ZINC000036372473	569773604	/nfs/dbraw/zinc/77/36/04/569773604.db2.gz	DYKFCLLONBREIL-WTIUCFQTSA-N	-2	3	457.483	0.187	50	30		JCEAHL
C=C1c2c(Cl)ccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]12	ZINC000037868226	569799584	/nfs/dbraw/zinc/79/95/84/569799584.db2.gz	GGQJXCQBBONZFX-LCGMSONLSA-N	-2	3	476.869	0.216	50	30	world	JCEAHL
C=C1c2c(Cl)ccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]12	ZINC000037868226	569799583	/nfs/dbraw/zinc/79/95/83/569799583.db2.gz	GGQJXCQBBONZFX-LCGMSONLSA-N	-2	3	476.869	0.216	50	30	world	JCEAHL
CN(C)c1ccc(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-]	ZINC000071273786	569696088	/nfs/dbraw/zinc/69/60/88/569696088.db2.gz	DYKFCLLONBREIL-LKAKZKOMSA-N	-2	3	457.483	0.187	50	30		JCEAHL
CN(C)c1ccc(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-]	ZINC000071273786	569696087	/nfs/dbraw/zinc/69/60/87/569696087.db2.gz	DYKFCLLONBREIL-LKAKZKOMSA-N	-2	3	457.483	0.187	50	30		JCEAHL
CON(C)Cc1ccc(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-]	ZINC000072319783	569702147	/nfs/dbraw/zinc/70/21/47/569702147.db2.gz	PQJQFLNBMSCUSH-SBAJWEJLSA-N	-2	3	487.509	0.114	50	30	investigational	JCEAHL
CON(C)Cc1ccc(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-]	ZINC000072319783	569702146	/nfs/dbraw/zinc/70/21/46/569702146.db2.gz	PQJQFLNBMSCUSH-SBAJWEJLSA-N	-2	3	487.509	0.114	50	30	investigational	JCEAHL
C=C1c2c(Cl)ccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000084402690	569709121	/nfs/dbraw/zinc/70/91/21/569709121.db2.gz	GGQJXCQBBONZFX-IWVLMIASSA-N	-2	3	476.869	0.216	50	30	world	JCEAHL
C=C1c2c(Cl)ccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000084402690	569709120	/nfs/dbraw/zinc/70/91/20/569709120.db2.gz	GGQJXCQBBONZFX-IWVLMIASSA-N	-2	3	476.869	0.216	50	30	world	JCEAHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c([O-])ccc([N+](=O)[O-])c4C[C@@H]3C[C@@H]12	ZINC000216008739	569877842	/nfs/dbraw/zinc/87/78/42/569877842.db2.gz	PHMPSHIUYYLXKR-JIENXNACSA-N	-3	3	459.411	0.029	50	30		JCEAHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c([O-])ccc([N+](=O)[O-])c4C[C@@H]3C[C@H]12	ZINC000261361547	570167174	/nfs/dbraw/zinc/16/71/74/570167174.db2.gz	PHMPSHIUYYLXKR-IUROBOEJSA-N	-3	3	459.411	0.029	50	30		JCEAHL