smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#CCC(=O)C1(C(F)(F)F)CCC1	115030631	1169154612	/nfs/dbraw/zinc/15/46/12/1169154612.db2.gz	GQACZXXFJWIHTK-UHFFFAOYSA-N	0	2	191.152	2.202	40	30		AEEBLN
CC1(C)CC(=O)C(Cl)C(=O)C1	4521319	571822856	/nfs/dbraw/zinc/82/28/56/571822856.db2.gz	DGNMCZASYCDCQQ-UHFFFAOYSA-N	0	2	174.627	2.384	40	30		AEEBLN
C/C(=N/O)C(=O)c1ccc(Cl)cc1	12495373	166051618	/nfs/dbraw/zinc/05/16/18/166051618.db2.gz	OGDUXQIKSLKHFR-WDZFZDKYSA-N	0	2	197.621	2.373	40	30		AEEBLN
C/C(=N\O)C(=O)c1cccc(Cl)c1	59451973	166052790	/nfs/dbraw/zinc/05/27/90/166052790.db2.gz	JPDFPMKNWYXTDS-IZZDOVSWSA-N	0	2	197.621	2.373	40	30	in-vitro	AEEBLN
CC(=O)C1=C(S)CC(C)(C)CC1=O	101406372	166237255	/nfs/dbraw/zinc/23/72/55/166237255.db2.gz	AJHVJPONXBTTAX-UHFFFAOYSA-N	0	2	198.287	2.148	40	30		AEEBLN
CC(C)c1[nH]c(=O)c(Cl)cc1C#N	96510631	166640992	/nfs/dbraw/zinc/64/09/92/166640992.db2.gz	WRFJRJPWOVAFJE-UHFFFAOYSA-N	0	2	196.637	2.436	40	30		AEEBLN
COc1ccccc1/C(Cl)=N/O	38363399	168276992	/nfs/dbraw/zinc/27/69/92/168276992.db2.gz	KVDMQNUSKPRBGU-NTMALXAHSA-N	0	2	185.610	2.070	40	30		AEEBLN
N#Cc1cc(Cl)c(=O)[nH]c1C1CC1	96510651	169117246	/nfs/dbraw/zinc/11/72/46/169117246.db2.gz	NOQXNVBAJWURPL-UHFFFAOYSA-N	0	2	194.621	2.190	40	30		AEEBLN
CC(C)CC(=O)/C(CC(C)C)=N/O	17419486	171032149	/nfs/dbraw/zinc/03/21/49/171032149.db2.gz	MEOXVARGAOWMAB-PKNBQFBNSA-N	0	2	185.267	2.478	40	30		AEEBLN
ON=C(Cl)c1ccc(F)cc1	242688039	171187152	/nfs/dbraw/zinc/18/71/52/171187152.db2.gz	VDMJCVUEUHKGOY-UHFFFAOYSA-N	0	2	173.574	2.200	40	30		AEEBLN
CC1(C)CC(=O)C(F)C(=O)C1	39125456	343202465	/nfs/dbraw/zinc/20/24/65/343202465.db2.gz	SSXSJDIBTYQRBP-UHFFFAOYSA-N	0	2	158.172	2.115	40	30		AEEBLN
CC(=O)C=C(O)c1ccc(F)cc1	101002676	343721573	/nfs/dbraw/zinc/72/15/73/343721573.db2.gz	NVKHIXOPLVAELL-POHAHGRESA-N	0	2	180.178	2.314	40	30		AEEBLN
CC(C)CC(=O)/C(CC(C)C)=N\O	104080523	343728508	/nfs/dbraw/zinc/72/85/08/343728508.db2.gz	MEOXVARGAOWMAB-LUAWRHEFSA-N	0	2	185.267	2.478	40	30		AEEBLN
ON=Cc1ccccc1OC(F)F	252369957	344894364	/nfs/dbraw/zinc/89/43/64/344894364.db2.gz	IUOZSTLMTBFGGX-UHFFFAOYSA-N	0	2	187.145	2.096	40	30		AEEBLN