smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1c2ccccc2C(=O)C(O)(O)C1(O)O	ZINC000000481038	383873066	/nfs/dbraw/zinc/87/30/66/383873066.db2.gz	CWHBUPIYFIPPRI-UHFFFAOYSA-N	0	0	224.168	-1.573	50	10	in-vitro	BACARN
O=C1c2no[n+]([O-])c2C(=O)c2c1no[n+]2[O-]	ZINC000002290214	388589824	/nfs/dbraw/zinc/58/98/24/388589824.db2.gz	UJKBAHNSXXUDBU-UHFFFAOYSA-N	0	0	224.088	-2.295	50	10		BACARN
O=C1c2no[n+]([O-])c2C(=O)c2no[n+]([O-])c21	ZINC000002765798	383988154	/nfs/dbraw/zinc/98/81/54/383988154.db2.gz	KBNOTZOYLNNXMK-UHFFFAOYSA-N	0	0	224.088	-2.295	50	10		BACARN
O=C([C@H](O)C1NNC(S)NN1)[C@@H](O)CO	ZINC000004018036	183145357	/nfs/dbraw/zinc/14/53/57/183145357.db2.gz	LGVKIZKQKNTEPW-HZLVTQRSSA-N	0	0	238.269	-4.126	50	10		BACARN
O=C([C@H](O)C1NNC(S)NN1)[C@@H](O)CO	ZINC000004018038	183144866	/nfs/dbraw/zinc/14/48/66/183144866.db2.gz	LGVKIZKQKNTEPW-NUNKFHFFSA-N	0	0	238.269	-4.126	50	10		BACARN
O=C1[N-]C(=O)C(=CNN2CCOCC2)C(=O)N1	ZINC000005034090	344911935	/nfs/dbraw/zinc/91/19/35/344911935.db2.gz	JCCIUXKLBYJBBT-UHFFFAOYSA-N	0	0	240.219	-1.087	50	10		BACARN
COCCNC=C1C(=O)[N-]C(=O)NC1=O	ZINC000005905785	174330075	/nfs/dbraw/zinc/33/00/75/174330075.db2.gz	MVHAGAGRJMPCOO-UHFFFAOYSA-N	0	0	213.193	-1.528	50	10		BACARN
O=C1NC(=S)NC(=O)C1=CNCCO	ZINC000006360458	188103185	/nfs/dbraw/zinc/10/31/85/188103185.db2.gz	DYJYZWSJNDGLIW-UHFFFAOYSA-N	0	0	215.234	-2.017	50	10		BACARN
O=C1NC(=S)NC(=O)C1=CNCCCO	ZINC000006620285	187248265	/nfs/dbraw/zinc/24/82/65/187248265.db2.gz	WCMPTFQGHYKBNQ-UHFFFAOYSA-N	0	0	229.261	-1.627	50	10		BACARN
O=C1NC(=S)NC(=O)C1=CN1CCOCC1	ZINC000008656215	372829933	/nfs/dbraw/zinc/82/99/33/372829933.db2.gz	HNITZUYJBSOGQH-UHFFFAOYSA-N	0	0	241.272	-1.267	50	10		BACARN
COCC1=NNC(=O)/C1=C\NN1CCOCC1	ZINC000015988069	174116592	/nfs/dbraw/zinc/11/65/92/174116592.db2.gz	PYEQYESVAJKWSK-VURMDHGXSA-N	0	0	240.263	-1.161	50	10		BACARN
O=C([C@@H](O)CO)[C@@H](O)C1NNC(S)NN1	ZINC000016102388	183145366	/nfs/dbraw/zinc/14/53/66/183145366.db2.gz	LGVKIZKQKNTEPW-PZGQECOJSA-N	0	0	238.269	-4.126	50	10		BACARN
O=C([C@@H](O)CO)[C@@H](O)C1NNC(S)NN1	ZINC000016102392	183144833	/nfs/dbraw/zinc/14/48/33/183144833.db2.gz	LGVKIZKQKNTEPW-YVZJFKFKSA-N	0	0	238.269	-4.126	50	10		BACARN
O=C(/N=N/C(=O)NCCO)NCCO	ZINC000017139657	181852397	/nfs/dbraw/zinc/85/23/97/181852397.db2.gz	HHPYLMLNMNDPAL-MDZDMXLPSA-N	0	0	204.186	-1.158	50	10		BACARN
COCC1=NNC(=O)C1=CNCC(=O)OC	ZINC000017747475	174117417	/nfs/dbraw/zinc/11/74/17/174117417.db2.gz	WIYFDTWEGLGKLE-UTCJRWHESA-N	0	0	227.220	-1.235	50	10		BACARN
CN1C(=O)[N-]C(=O)C(=CNCC[NH+](C)C)C1=O	ZINC000020023963	384566434	/nfs/dbraw/zinc/56/64/34/384566434.db2.gz	VBZMQKLMIDERDO-VOTSOKGWSA-N	0	0	240.263	-1.270	50	10		BACARN
NC(=O)CNC=C1C(=O)[N-]C(=O)NC1=O	ZINC000025571523	181235743	/nfs/dbraw/zinc/23/57/43/181235743.db2.gz	YHFFQKSVCDMIDH-UHFFFAOYSA-N	0	0	212.165	-2.689	50	10		BACARN
C[NH+](C)CCNC=C1C(=O)[N-]C(=O)NC1=O	ZINC000085892727	384771534	/nfs/dbraw/zinc/77/15/34/384771534.db2.gz	JJJLBAVOLFKVEK-UHFFFAOYSA-N	0	0	226.236	-1.613	50	10		BACARN
COCC1=NNC(=O)C1=CNCC(=O)OC	ZINC000095921756	174116404	/nfs/dbraw/zinc/11/64/04/174116404.db2.gz	WIYFDTWEGLGKLE-ZZXKWVIFSA-N	0	0	227.220	-1.235	50	10		BACARN
COCC1=NNC(=O)/C1=C/NN1CCOCC1	ZINC000100375036	174116671	/nfs/dbraw/zinc/11/66/71/174116671.db2.gz	PYEQYESVAJKWSK-SOFGYWHQSA-N	0	0	240.263	-1.161	50	10		BACARN
O=C1NC(=S)NC(=O)C1=CNc1nn[nH]n1	ZINC000100922820	187290923	/nfs/dbraw/zinc/29/09/23/187290923.db2.gz	YPNBBECOFZVMKH-UHFFFAOYSA-N	0	0	239.220	-1.974	50	10		BACARN
COC(=O)c1sc(C(=O)OC)c(O)c1[O-]	ZINC000101172773	384374294	/nfs/dbraw/zinc/37/42/94/384374294.db2.gz	BYUYLICTAZWKMB-OLQVQODUSA-N	0	0	232.213	-1.045	50	10		BACARN
COC(=O)c1sc(C(=O)OC)c(O)c1[O-]	ZINC000101172777	384375278	/nfs/dbraw/zinc/37/52/78/384375278.db2.gz	BYUYLICTAZWKMB-WDSKDSINSA-N	0	0	232.213	-1.045	50	10		BACARN
COC(=O)c1sc(C(=O)OC)c(O)c1[O-]	ZINC000101172781	384375503	/nfs/dbraw/zinc/37/55/03/384375503.db2.gz	BYUYLICTAZWKMB-PHDIDXHHSA-N	0	0	232.213	-1.045	50	10		BACARN
O=C(/N=N\C(=O)NCCO)NCCO	ZINC000102297106	384704131	/nfs/dbraw/zinc/70/41/31/384704131.db2.gz	HHPYLMLNMNDPAL-KTKRTIGZSA-N	0	0	204.186	-1.158	50	10		BACARN