smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[NH3+][C@H](c1ccccc1[O-])c1c([O-])ccc2ccccc21	ZINC000032099096	368923667	/nfs/dbraw/zinc/92/36/67/368923667.db2.gz	CCYVKXDZAUBYTJ-QGZVFWFLSA-N	-1	3	265.312	3.299	40	10		CGCBHM
Cc1ccc(C2=NN[C@H](c3ccc(O)cc3[O-])S2)cc1	ZINC000000303036	368337553	/nfs/dbraw/zinc/33/75/53/368337553.db2.gz	KOJLDQYHDQYCMV-HNNXBMFYSA-N	-1	3	286.356	3.103	40	10		CGCBHM
[NH3+][C@@H](c1ccccc1[O-])c1c([O-])ccc2ccccc21	ZINC000032099095	368924013	/nfs/dbraw/zinc/92/40/13/368924013.db2.gz	CCYVKXDZAUBYTJ-KRWDZBQOSA-N	-1	3	265.312	3.299	40	10		CGCBHM
O=C1c2ccccc2C(=O)c2c3[n-]c(=S)[nH]c3ccc21	ZINC000045351031	285022629	/nfs/dbraw/zinc/02/26/29/285022629.db2.gz	LWMBUDNBHNIKDQ-UHFFFAOYSA-N	-1	3	280.308	3.001	40	10		CGCBHM
O=C1C=CC(=NNc2ccc([N+](=O)[O-])cc2)C=C1[O-]	ZINC000100025021	370270571	/nfs/dbraw/zinc/27/05/71/370270571.db2.gz	DGOZWUSVOBKXNR-YPKPFQOOSA-N	-1	3	259.221	3.421	40	10		CGCBHM
Cc1ccc(C2=NN[C@@H](c3ccc(O)cc3[O-])S2)cc1	ZINC000000303031	368337512	/nfs/dbraw/zinc/33/75/12/368337512.db2.gz	KOJLDQYHDQYCMV-OAHLLOKOSA-N	-1	3	286.356	3.103	40	10		CGCBHM
O=C1C=CC(=NNc2ccc([N+](=O)[O-])cc2)C=C1[O-]	ZINC000096068546	345901847	/nfs/dbraw/zinc/90/18/47/345901847.db2.gz	DGOZWUSVOBKXNR-UHFFFAOYSA-N	-1	3	259.221	3.421	40	10		CGCBHM
Cc1conc1NCc1cc(Br)ccc1[O-]	ZINC000000135869	368298857	/nfs/dbraw/zinc/29/88/57/368298857.db2.gz	SRCAKVDADWLQNM-UHFFFAOYSA-N	-1	3	283.125	3.063	40	10		CGCBHM
[O-]c1ccc(F)cc1C1=NN[C@@H](c2cccs2)C1	ZINC000004996021	170051875	/nfs/dbraw/zinc/05/18/75/170051875.db2.gz	HHSPIRCQQSDQRU-LLVKDONJSA-N	-1	3	262.309	3.032	40	10		CGCBHM
Cc1c(Cl)cc(C(C)C)c([O-])c1CN1CCOCC1	ZINC000031628492	291547336	/nfs/dbraw/zinc/54/73/36/291547336.db2.gz	TZOHETQYVQSHIL-UHFFFAOYSA-N	-1	3	283.799	3.310	40	10		CGCBHM
CCOC(=O)c1sc(-c2ccc(Cl)cc2)nc1[O-]	ZINC000100328638	370276898	/nfs/dbraw/zinc/27/68/98/370276898.db2.gz	RUUKJXNHXPIRKG-FMIVXFBMSA-N	-1	3	283.736	3.124	40	10		CGCBHM
CC1=C(C)C[C@@H]2C(=O)c3c([O-])cccc3C(=O)[C@H]2C1	ZINC000104096836	281663488	/nfs/dbraw/zinc/66/34/88/281663488.db2.gz	LULGOSNRNOJJFD-RYUDHWBXSA-N	-1	3	256.301	3.134	40	10		CGCBHM
COc1ccc([C@H]2NN=C(c3ccccc3)S2)c([O-])c1	ZINC000409090333	380026499	/nfs/dbraw/zinc/02/64/99/380026499.db2.gz	MJHQUWIBWFELIA-HNNXBMFYSA-N	-1	3	286.356	3.098	40	10		CGCBHM
C[C@@H]1CCc2c(ccc3c2C(=O)c2cccc([O-])c2C3=O)C1	ZINC000022060914	391944618	/nfs/dbraw/zinc/94/46/18/391944618.db2.gz	GEHDQJGXSHLDCP-SNVBAGLBSA-N	-1	3	292.334	3.292	40	10	in-vitro	CGCBHM
[O-]c1ccc(Br)cc1CNc1cccnc1	ZINC000004245027	368538589	/nfs/dbraw/zinc/53/85/89/368538589.db2.gz	TVIVQNDCKFYLHQ-UHFFFAOYSA-N	-1	3	279.137	3.162	40	10		CGCBHM
Cc1ccc(C2=NN[C@@H](c3ccccc3[O-])S2)cc1	ZINC000005745656	170136060	/nfs/dbraw/zinc/13/60/60/170136060.db2.gz	OCPHTQKJDOUGSX-OAHLLOKOSA-N	-1	3	270.357	3.397	40	10		CGCBHM
[O-]c1ccccc1[C@H]1Nc2cc(Cl)ccc2C2=NCCN21	ZINC000012188493	296593404	/nfs/dbraw/zinc/59/34/04/296593404.db2.gz	MXYSTKGPXHJCCO-INIZCTEOSA-N	-1	3	299.761	3.232	40	10		CGCBHM
CC1=C(C)C[C@H]2C(=O)c3c([O-])cccc3C(=O)[C@@H]2C1	ZINC000104096826	281664748	/nfs/dbraw/zinc/66/47/48/281664748.db2.gz	LULGOSNRNOJJFD-VXGBXAGGSA-N	-1	3	256.301	3.134	40	10		CGCBHM
[O-]c1ccc(F)cc1C1=NN[C@H](c2cccs2)C1	ZINC000000551525	368386488	/nfs/dbraw/zinc/38/64/88/368386488.db2.gz	HHSPIRCQQSDQRU-NSHDSACASA-N	-1	3	262.309	3.032	40	10		CGCBHM
[O-]c1cc(-n2cccc2)ccc1-c1nc2ncccc2o1	ZINC000226281938	285380350	/nfs/dbraw/zinc/38/03/50/285380350.db2.gz	ONCABFHMKOOZGG-UHFFFAOYSA-N	-1	3	277.283	3.386	40	10		CGCBHM
Cc1ccc(C2=NN[C@H](c3ccccc3[O-])S2)cc1	ZINC000005745627	170136156	/nfs/dbraw/zinc/13/61/56/170136156.db2.gz	OCPHTQKJDOUGSX-HNNXBMFYSA-N	-1	3	270.357	3.397	40	10		CGCBHM
CC1=NC(=O)[C@H](N=Nc2cccc([O-])c2)N1c1ccccc1	ZINC000008677454	170345226	/nfs/dbraw/zinc/34/52/26/170345226.db2.gz	CZUYVTIUFCKFLQ-AMGRQBIBSA-N	-1	3	294.314	3.267	40	10		CGCBHM
CC1=C(C)C[C@@H]2C(=O)c3c([O-])cccc3C(=O)[C@@H]2C1	ZINC000001708491	278491264	/nfs/dbraw/zinc/49/12/64/278491264.db2.gz	LULGOSNRNOJJFD-NEPJUHHUSA-N	-1	3	256.301	3.134	40	10		CGCBHM
COc1ccc([C@@H]2NN=C(c3ccccc3)S2)c([O-])c1	ZINC000409090334	380026266	/nfs/dbraw/zinc/02/62/66/380026266.db2.gz	MJHQUWIBWFELIA-OAHLLOKOSA-N	-1	3	286.356	3.098	40	10		CGCBHM
CCOC(=O)c1sc(-c2ccc(Cl)cc2)nc1[O-]	ZINC000100328632	370276939	/nfs/dbraw/zinc/27/69/39/370276939.db2.gz	RUUKJXNHXPIRKG-XFXZXTDPSA-N	-1	3	283.736	3.124	40	10		CGCBHM
CC1=NC(=O)[C@@H](N=Nc2cccc([O-])c2)N1c1ccccc1	ZINC000008677456	170345127	/nfs/dbraw/zinc/34/51/27/170345127.db2.gz	CZUYVTIUFCKFLQ-MJWGMMHASA-N	-1	3	294.314	3.267	40	10		CGCBHM
[O-]c1ccccc1[C@@H]1Nc2cc(Cl)ccc2C2=NCCN21	ZINC000012188490	368605386	/nfs/dbraw/zinc/60/53/86/368605386.db2.gz	MXYSTKGPXHJCCO-MRXNPFEDSA-N	-1	3	299.761	3.232	40	10		CGCBHM
Cc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C)c2C)cc1	ZINC000003077359	368491183	/nfs/dbraw/zinc/49/11/83/368491183.db2.gz	CEBKQSBZVANCOM-UHFFFAOYSA-N	-1	3	291.372	3.118	40	10		CGCBHM
CC1=C(C)C[C@@H]2C(=O)c3cccc([O-])c3C(=O)[C@@H]2C1	ZINC000104096832	281663392	/nfs/dbraw/zinc/66/33/92/281663392.db2.gz	LULGOSNRNOJJFD-NWDGAFQWSA-N	-1	3	256.301	3.134	40	10		CGCBHM
Cc1[n-]n(-c2cccc3ccccc32)c(=O)c1C=O	ZINC000100149377	370272685	/nfs/dbraw/zinc/27/26/85/370272685.db2.gz	BOKGELVBGCMAFV-LCYFTJDESA-N	-1	3	252.273	3.004	40	10		CGCBHM