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(C)[C@@H](CC=C(C)C)Cc1c([O-])cc(O)c2c1O[C@@H](c1ccc(O)cc1O)CC2=O	ZINC000002008845	291281149	/nfs/dbraw/zinc/28/11/49/291281149.db2.gz	XRYVAQQLDYTHCL-NPMXOYFQSA-N	-1	3	424.493	5.307	10	30	biogenic,in-vivo	HKEEHM
C=C(C)[C@H](CC=C(C)C)Cc1c([O-])cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1O)O2	ZINC000003775646	568963145	/nfs/dbraw/zinc/96/31/45/568963145.db2.gz	SUPRHWQIFJRUCQ-QRQCRPRQSA-N	-1	3	424.493	5.307	10	30		HKEEHM
[O-]c1ccc(Br)cc1/C=N/c1nc2ccccc2n1Cc1ccccc1	ZINC000005491425	557657553	/nfs/dbraw/zinc/65/75/53/557657553.db2.gz	SYNNWQDWUMKWPZ-YDZHTSKRSA-N	-1	3	406.283	5.303	10	30		HKEEHM
O=C(CC/C(CC(=O)c1ccc(Cl)cc1)=N/[O-])Nc1cccc(C(F)(F)F)c1	ZINC000019800681	569357342	/nfs/dbraw/zinc/35/73/42/569357342.db2.gz	IITSFUOXJVAEAU-XYGWBWBKSA-N	-1	3	412.795	5.181	10	30		HKEEHM
Brc1cccc(COc2ccccc2C=N[N-]c2nc3ccccc3o2)c1	ZINC000020494531	558379711	/nfs/dbraw/zinc/37/97/11/558379711.db2.gz	DKIMMZAULKTCCN-YDZHTSKRSA-N	-1	3	422.282	5.615	10	30		HKEEHM
Clc1ccc(CSc2nnc(NN=Cc3c[nH]c4ccccc34)[n-]2)cc1Cl	ZINC000020533795	558385218	/nfs/dbraw/zinc/38/52/18/558385218.db2.gz	JNIIVWJTVIBMLF-LSFURLLWSA-N	-1	3	417.325	5.331	10	30		HKEEHM
Clc1ccc(CSc2nnc([N-][NH+]=Cc3c[nH]c4ccccc34)[n-]2)cc1Cl	ZINC000020533795	558385219	/nfs/dbraw/zinc/38/52/19/558385219.db2.gz	JNIIVWJTVIBMLF-LSFURLLWSA-N	-1	3	417.325	5.331	10	30		HKEEHM
CCOc1ccc(/N=C2/S/C(=C/c3cc(Cl)ccc3[O-])C(=O)N2CC)cc1	ZINC000033293827	520858535	/nfs/dbraw/zinc/85/85/35/520858535.db2.gz	DONUJMPKVCNWIX-LMDBJESCSA-N	-1	3	402.903	5.068	10	30		HKEEHM
C=C(C)[C@@H](CC=C(C)C)Cc1c([O-])cc(O)c2c1O[C@@H](c1ccccc1O)CC2=O	ZINC000033832186	291281093	/nfs/dbraw/zinc/28/10/93/291281093.db2.gz	OGBMVWVBHWHRGD-QMHKHESXSA-N	-1	3	408.494	5.601	10	30	biogenic,in-vitro	HKEEHM
COc1ccc(CNc2ccc(Cl)cc2[C@]([O-])(C#CC2CC2)C(F)(F)F)cc1	ZINC000035636699	524099035	/nfs/dbraw/zinc/09/90/35/524099035.db2.gz	BXJWOBQJYQHISM-HXUWFJFHSA-N	-1	3	409.835	5.124	10	30	in-vitro	HKEEHM
N=C(N)NC([O-])=Cc1c(-c2ccccc2)cccc1-c1ccc(Oc2ccccc2)cc1	ZINC000035984180	527125039	/nfs/dbraw/zinc/12/50/39/527125039.db2.gz	OMABKPHYKXMPEO-UHFFFAOYSA-N	-1	3	421.500	5.155	10	30		HKEEHM
CCCC/N=C(/c1ccccc1Br)c1cc(Br)ccc1[O-]	ZINC000038174581	519887176	/nfs/dbraw/zinc/88/71/76/519887176.db2.gz	HAYBQFVHKOPKTG-JZJYNLBNSA-N	-1	3	411.137	5.555	10	30		HKEEHM
[O-]c1ccccc1/C=N/CCNc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	ZINC000048524209	569358364	/nfs/dbraw/zinc/35/83/64/569358364.db2.gz	ITKGPAZNDNEDFH-QPSGOUHRSA-N	-1	3	412.531	6.190	10	30		HKEEHM
O=[N+]([O-])c1ccc(Oc2cccc(/N=C/c3ccccc3[O-])c2)c(C(F)(F)F)c1	ZINC000100456945	559135469	/nfs/dbraw/zinc/13/54/69/559135469.db2.gz	YWKQGWSITNITKV-WYMPLXKRSA-N	-1	3	402.328	5.862	10	30		HKEEHM
[O-]c1ccc(Br)cc1C=Nc1cccc2c(-c3ccccc3)ccnc12	ZINC000261492778	569380705	/nfs/dbraw/zinc/38/07/05/569380705.db2.gz	BQAJPWPLDNNMEX-UHFFFAOYSA-N	-1	3	403.279	6.121	10	30		HKEEHM