smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCn1c(/C(=N/OC)C(=O)[O-])cs/c1=N\N=c1/scc(/C(=N/OC)C(=O)[O-])n1CC=C	ZINC000013658787	519150039	/nfs/dbraw/zinc/15/00/39/519150039.db2.gz	UZXZCPCTVOPLCZ-SVMUVQRNSA-N	-2	0	480.528	1.071	50	30		JDEARL
COc1ccc([N-]S(=O)(=O)c2cc(NN=C3C(=O)[N-]C(=O)NC3=O)ccc2Cl)cc1	ZINC000009507844	524688841	/nfs/dbraw/zinc/68/88/41/524688841.db2.gz	VIAVZGYMQDWVLE-UHFFFAOYSA-N	-2	0	451.848	1.283	50	30		JDEARL
Cc1c2ccc(Br)c([O-])c2c(O)c2c1C[C@H]1CC(=O)C(C(N)=O)=C([O-])[C@]1(O)C2=O	ZINC000071769627	569697744	/nfs/dbraw/zinc/69/77/44/569697744.db2.gz	CZEHDMVXMZUTHC-SVWIBVJCSA-N	-2	0	462.252	1.678	50	30		JDEARL
O=C([N-]CCCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-]CCCCO	ZINC000097990132	569748685	/nfs/dbraw/zinc/74/86/85/569748685.db2.gz	UVJGMRSBXRCAFA-UHFFFAOYSA-N	-2	0	482.315	1.940	50	30		JDEARL
Cn1c2ccccc2c([O-])c(C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2nn[n-]n2)c1=O	ZINC000252601418	570085191	/nfs/dbraw/zinc/08/51/91/570085191.db2.gz	FAHDDGIWQLXVQZ-UHFFFAOYSA-N	-2	0	451.359	1.438	50	30		JDEARL
C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCCOP(=O)([O-])[O-])c1=O	ZINC000003838320	194362194	/nfs/dbraw/zinc/36/21/94/194362194.db2.gz	DUCGTTGSVYZHJS-MDZDMXLPSA-N	-2	0	474.410	1.208	50	30	in-vivo	JDEARL
Cn1c2ccccc2c([O-])c(C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2nn[n-]n2)c1=O	ZINC000008384810	554567756	/nfs/dbraw/zinc/56/77/56/554567756.db2.gz	FAHDDGIWQLXVQZ-HKWRFOASSA-N	-2	0	451.359	1.438	50	30		JDEARL
Cc1c2ccc(Br)c([O-])c2c(O)c2c1C[C@@H]1CC(=O)C(C(N)=O)=C([O-])[C@@]1(O)C2=O	ZINC000071769629	569697809	/nfs/dbraw/zinc/69/78/09/569697809.db2.gz	CZEHDMVXMZUTHC-GLEHDBDLSA-N	-2	0	462.252	1.678	50	30		JDEARL
C[C@@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-][C@H](C)C(=O)[O-])C(=O)[O-]	ZINC000098002547	569749327	/nfs/dbraw/zinc/74/93/27/569749327.db2.gz	GBZFTERUJLZSFJ-QWWZWVQMSA-N	-4	0	482.227	1.342	50	30		JDEARL
Cc1c2ccc(Br)c([O-])c2c(O)c2c1C[C@@H]1CC(=O)C(C(N)=O)=C([O-])[C@]1(O)C2=O	ZINC000071769625	569697773	/nfs/dbraw/zinc/69/77/73/569697773.db2.gz	CZEHDMVXMZUTHC-JLPJYYFKSA-N	-2	0	462.252	1.678	50	30		JDEARL
Cc1c2ccc(Br)c([O-])c2c(O)c2c1C[C@H]1CC(=O)C(C(N)=O)=C([O-])[C@@]1(O)C2=O	ZINC000071769630	569697815	/nfs/dbraw/zinc/69/78/15/569697815.db2.gz	CZEHDMVXMZUTHC-JKNYTWMOSA-N	-2	0	462.252	1.678	50	30		JDEARL
O=C([O-])CC[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)[O-]	ZINC000012880848	527597546	/nfs/dbraw/zinc/59/75/46/527597546.db2.gz	SNOWTYHGRHZBRW-CPIUSTHESA-N	-2	0	469.402	1.845	50	30	biogenic	JDEARL
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])ccc3C2=O)c1	ZINC000008790515	554683754	/nfs/dbraw/zinc/68/37/54/554683754.db2.gz	QUXINANZYHDCAW-ASTMVQESSA-N	-2	0	471.418	1.743	50	30	biogenic	JDEARL
O=C([O-])c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC([O-])=C2C=CC(=O)C=C2)C3=O)cc1	ZINC000334159003	570184464	/nfs/dbraw/zinc/18/44/64/570184464.db2.gz	XTDFWMBTJQAJNC-UHFFFAOYSA-N	-2	0	466.427	1.783	50	30		JDEARL
O=S(=O)([O-])c1ccc(N=NC(N=Nc2nnn[n-]2)c2ccccc2)c(S(=O)(=O)[O-])c1	ZINC000008817748	554700959	/nfs/dbraw/zinc/70/09/59/554700959.db2.gz	PTVVVJPXICYQAZ-HPHQGHHHSA-N	-3	0	452.434	1.251	50	30		JDEARL
N=C(NN=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-])NN=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	ZINC000102923944	569826848	/nfs/dbraw/zinc/82/68/48/569826848.db2.gz	WOEWUEDFCJYWKG-BBAUMNPJSA-N	-2	0	477.306	1.213	50	30		JDEARL
C[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-][C@@H](C)C(=O)[O-])C(=O)[O-]	ZINC000098002545	569749343	/nfs/dbraw/zinc/74/93/43/569749343.db2.gz	GBZFTERUJLZSFJ-IMJSIDKUSA-N	-4	0	482.227	1.342	50	30		JDEARL
C[C@@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-][C@@H](C)C(=O)[O-])C(=O)[O-]	ZINC000098002546	569749405	/nfs/dbraw/zinc/74/94/05/569749405.db2.gz	GBZFTERUJLZSFJ-ZXZARUISSA-N	-4	0	482.227	1.342	50	30		JDEARL
C=C(C)C(=O)OCCOC(=O)c1cc(C(=O)[O-])c(C(=O)OCCOC(=O)C(=C)C)cc1C(=O)[O-]	ZINC000012379169	518586968	/nfs/dbraw/zinc/58/69/68/518586968.db2.gz	WKBYWKLXGWNHOB-UHFFFAOYSA-N	-2	0	478.406	1.635	50	30		JDEARL
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])ccc3C2=O)c(OC)c1	ZINC000008791107	554684181	/nfs/dbraw/zinc/68/41/81/554684181.db2.gz	BBJXCABWCUMADO-WXRNRBFESA-N	-2	0	471.418	1.743	50	30	biogenic	JDEARL
O=C([O-])C[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)[O-]	ZINC000008790946	554684184	/nfs/dbraw/zinc/68/41/84/554684184.db2.gz	OELZZCWSNJTJFJ-WPZPTPNYSA-N	-2	0	455.375	1.454	50	30	biogenic	JDEARL