smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1C(=O)C(C=O)c2ccccc21	100260070	697630840	/nfs/dbraw/zinc/63/08/40/697630840.db2.gz	AEABZVDSHJESPI-VURMDHGXSA-N	0	2	175.187	1.562	50	10		ADCALN
COC(=O)c1cscc1O	39241148	168137979	/nfs/dbraw/zinc/13/79/79/168137979.db2.gz	LYDBGZWFDPWYOF-UHFFFAOYSA-N	0	2	158.178	1.240	50	10		ADCALN
COC(=O)c1scc(Cl)c1O	34594967	168138840	/nfs/dbraw/zinc/13/88/40/168138840.db2.gz	ZJAVQZHWDFGPQG-UHFFFAOYSA-N	0	2	192.623	1.894	50	10	in-vitro	ADCALN
COC(=O)c1sc(Cl)cc1O	34594965	168139867	/nfs/dbraw/zinc/13/98/67/168139867.db2.gz	SOMWGXAXPBZMDC-UHFFFAOYSA-N	0	2	192.623	1.894	50	10		ADCALN
Nc1ccc([NH2+]CCCC(=O)[O-])cc1	59540322	169293093	/nfs/dbraw/zinc/29/30/93/169293093.db2.gz	JUMJUXBRZSLRRE-UHFFFAOYSA-N	0	2	194.234	1.546	50	10	in-vitro	ADCALN
O=C1CC(=O)c2c1cccc2[N+](=O)[O-]	100385907	169368296	/nfs/dbraw/zinc/36/82/96/169368296.db2.gz	GIJFSQFSAXUVLD-UHFFFAOYSA-N	0	2	191.142	1.364	50	10		ADCALN
O=C1CC(=O)c2cc(O)ccc21	147400404	169369066	/nfs/dbraw/zinc/36/90/66/169369066.db2.gz	BKBGCIJINOXJAF-UHFFFAOYSA-N	0	2	162.144	1.161	50	10		ADCALN
O=CC1C(=O)Nc2ccccc21	101934568	169390251	/nfs/dbraw/zinc/39/02/51/169390251.db2.gz	ZRKPUQFDPAIVPD-FNORWQNLSA-N	0	2	161.160	1.538	50	10		ADCALN
Oc1c(O)c(F)c(F)c(F)c1F	2572594	171008126	/nfs/dbraw/zinc/00/81/26/171008126.db2.gz	AQSZAISVBFUJQG-UHFFFAOYSA-N	0	2	182.072	1.654	50	10	in-vitro	ADCALN
NC(=O)c1sc2c(c1O)CCCC2	96029623	171141432	/nfs/dbraw/zinc/14/14/32/171141432.db2.gz	RYJYHIJPKFVXPK-UHFFFAOYSA-N	0	2	197.259	1.431	50	10		ADCALN
COC(=O)C(C=O)c1ccccc1F	601008695	346918345	/nfs/dbraw/zinc/91/83/45/346918345.db2.gz	SGTXCUWCLPCMBB-VURMDHGXSA-N	0	2	196.177	1.898	50	10		ADCALN
O=Cc1cc(O)c(O)c(Cl)c1	3351112	351318310	/nfs/dbraw/zinc/31/83/10/351318310.db2.gz	RNNPYEYJHJEDLU-UHFFFAOYSA-N	0	2	172.567	1.564	50	10		ADCALN