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@H](N[C@@H](CCC#N)c1ccccc1)c1ccc(Cl)cc1	ZINC000090664799	330394715	/nfs/dbraw/zinc/39/47/15/330394715.db2.gz	BVNIQSNYXYMSLG-KSSFIOAISA-N	0	1	298.817	5.036	20	30		CKEDMN
C[C@@H](N[C@@H](CCC#N)c1ccccc1)c1ccc(Cl)cc1	ZINC000090664800	330394713	/nfs/dbraw/zinc/39/47/13/330394713.db2.gz	BVNIQSNYXYMSLG-KDOFPFPSSA-N	0	1	298.817	5.036	20	30		CKEDMN
C[C@H](N[C@H](CCC#N)c1ccccc1)c1ccc(Cl)cc1	ZINC000090664801	330394679	/nfs/dbraw/zinc/39/46/79/330394679.db2.gz	BVNIQSNYXYMSLG-KBXCAEBGSA-N	0	1	298.817	5.036	20	30		CKEDMN
C[C@@H](N[C@H](CCC#N)c1ccccc1)c1ccc(Cl)cc1	ZINC000090664802	330394566	/nfs/dbraw/zinc/39/45/66/330394566.db2.gz	BVNIQSNYXYMSLG-RDTXWAMCSA-N	0	1	298.817	5.036	20	30		CKEDMN
C[C@H](N[C@@H](CCC#N)c1ccccc1)c1cccc(Cl)c1	ZINC000090665381	330394708	/nfs/dbraw/zinc/39/47/08/330394708.db2.gz	GMYUCKFGHZYURE-KSSFIOAISA-N	0	1	298.817	5.036	20	30		CKEDMN
C[C@@H](N[C@@H](CCC#N)c1ccccc1)c1cccc(Cl)c1	ZINC000090665382	330394563	/nfs/dbraw/zinc/39/45/63/330394563.db2.gz	GMYUCKFGHZYURE-KDOFPFPSSA-N	0	1	298.817	5.036	20	30		CKEDMN
C[C@H](N[C@H](CCC#N)c1ccccc1)c1cccc(Cl)c1	ZINC000090665383	330394607	/nfs/dbraw/zinc/39/46/07/330394607.db2.gz	GMYUCKFGHZYURE-KBXCAEBGSA-N	0	1	298.817	5.036	20	30		CKEDMN
C[C@@H](N[C@H](CCC#N)c1ccccc1)c1cccc(Cl)c1	ZINC000090665384	330394573	/nfs/dbraw/zinc/39/45/73/330394573.db2.gz	GMYUCKFGHZYURE-RDTXWAMCSA-N	0	1	298.817	5.036	20	30		CKEDMN
CCc1ccc([C@@H](C)N[C@@H](CCC#N)c2ccccc2)s1	ZINC000090665593	330394673	/nfs/dbraw/zinc/39/46/73/330394673.db2.gz	AYNZDYFNRAKMPS-PBHICJAKSA-N	0	1	298.455	5.006	20	30		CKEDMN
CCc1ccc([C@H](C)N[C@@H](CCC#N)c2ccccc2)s1	ZINC000090665594	330394582	/nfs/dbraw/zinc/39/45/82/330394582.db2.gz	AYNZDYFNRAKMPS-YOEHRIQHSA-N	0	1	298.455	5.006	20	30		CKEDMN
CCc1ccc([C@@H](C)N[C@H](CCC#N)c2ccccc2)s1	ZINC000090665595	330394665	/nfs/dbraw/zinc/39/46/65/330394665.db2.gz	AYNZDYFNRAKMPS-RHSMWYFYSA-N	0	1	298.455	5.006	20	30		CKEDMN
CCc1ccc([C@H](C)N[C@H](CCC#N)c2ccccc2)s1	ZINC000090665596	330394616	/nfs/dbraw/zinc/39/46/16/330394616.db2.gz	AYNZDYFNRAKMPS-WMLDXEAASA-N	0	1	298.455	5.006	20	30		CKEDMN
CCC[C@H](N[C@@H](CCC#N)c1ccccc1)c1ccsc1	ZINC000187802016	263268854	/nfs/dbraw/zinc/26/88/54/263268854.db2.gz	JXTPHRKMHBSTND-ROUUACIJSA-N	0	1	298.455	5.224	20	30		CKEDMN
CCC[C@@H](N[C@@H](CCC#N)c1ccccc1)c1ccsc1	ZINC000187802037	263268650	/nfs/dbraw/zinc/26/86/50/263268650.db2.gz	JXTPHRKMHBSTND-MSOLQXFVSA-N	0	1	298.455	5.224	20	30		CKEDMN
CCC[C@H](N[C@H](CCC#N)c1ccccc1)c1ccsc1	ZINC000187802050	263269133	/nfs/dbraw/zinc/26/91/33/263269133.db2.gz	JXTPHRKMHBSTND-ZWKOTPCHSA-N	0	1	298.455	5.224	20	30		CKEDMN
CCC[C@@H](N[C@H](CCC#N)c1ccccc1)c1ccsc1	ZINC000187802068	263269047	/nfs/dbraw/zinc/26/90/47/263269047.db2.gz	JXTPHRKMHBSTND-QZTJIDSGSA-N	0	1	298.455	5.224	20	30		CKEDMN
CC[C@H](N[C@H](C)c1ccccc1Cl)c1ccc(C#N)cc1	ZINC000447519614	330867575	/nfs/dbraw/zinc/86/75/75/330867575.db2.gz	YYKYEGKMDCWWMF-ACJLOTCBSA-N	0	1	298.817	5.014	20	30		CKEDMN
C=CCC[C@@H](NCc1ccsc1Cl)c1ccccc1	ZINC000480303550	331767274	/nfs/dbraw/zinc/76/72/74/331767274.db2.gz	BVZLKWNVIJFVRM-OAHLLOKOSA-N	0	1	291.847	5.199	20	30		CKEDMN
C=CCC[C@H](NCc1ccc2ccccc2c1)c1ccco1	ZINC000513666277	333030720	/nfs/dbraw/zinc/03/07/20/333030720.db2.gz	KOUYAQQONFRUHX-IBGZPJMESA-N	0	1	291.394	5.230	20	30		CKEDMN
C=CCC[C@@H](NCc1ccc2ccccc2c1)c1ccco1	ZINC000513666278	333030766	/nfs/dbraw/zinc/03/07/66/333030766.db2.gz	KOUYAQQONFRUHX-LJQANCHMSA-N	0	1	291.394	5.230	20	30		CKEDMN
C=CCC[C@H](N[C@@H]1CCSc2ccccc21)c1ccco1	ZINC000513697626	333033267	/nfs/dbraw/zinc/03/32/67/333033267.db2.gz	PWVHQRRIIMINNT-CVEARBPZSA-N	0	1	299.439	5.114	20	30		CKEDMN
C=CCC[C@H](N[C@H]1CCSc2ccccc21)c1ccco1	ZINC000513697627	333033147	/nfs/dbraw/zinc/03/31/47/333033147.db2.gz	PWVHQRRIIMINNT-HOTGVXAUSA-N	0	1	299.439	5.114	20	30		CKEDMN
C=CCC[C@@H](N[C@@H]1CCSc2ccccc21)c1ccco1	ZINC000513697628	333033175	/nfs/dbraw/zinc/03/31/75/333033175.db2.gz	PWVHQRRIIMINNT-HZPDHXFCSA-N	0	1	299.439	5.114	20	30		CKEDMN
C=CCC[C@@H](N[C@H]1CCSc2ccccc21)c1ccco1	ZINC000513697629	333033182	/nfs/dbraw/zinc/03/31/82/333033182.db2.gz	PWVHQRRIIMINNT-JKSUJKDBSA-N	0	1	299.439	5.114	20	30		CKEDMN
C=CCC[C@H](NCc1ccc(Cl)c(C)c1)c1ccco1	ZINC000552067820	334284959	/nfs/dbraw/zinc/28/49/59/334284959.db2.gz	YZZBDONNOZRIJB-INIZCTEOSA-N	0	1	289.806	5.039	20	30		CKEDMN
C=CCC[C@@H](NCc1ccc(Cl)c(C)c1)c1ccco1	ZINC000552067821	334284944	/nfs/dbraw/zinc/28/49/44/334284944.db2.gz	YZZBDONNOZRIJB-MRXNPFEDSA-N	0	1	289.806	5.039	20	30		CKEDMN
C=CCC[C@H](N[C@@H]1CCCc2ccc(F)cc21)c1ccco1	ZINC000552260755	334309900	/nfs/dbraw/zinc/30/99/00/334309900.db2.gz	PSGDFBROCWZWKI-MSOLQXFVSA-N	0	1	299.389	5.093	20	30		CKEDMN
C=CCC[C@@H](N[C@@H]1CCCc2ccc(F)cc21)c1ccco1	ZINC000552260756	334309859	/nfs/dbraw/zinc/30/98/59/334309859.db2.gz	PSGDFBROCWZWKI-QZTJIDSGSA-N	0	1	299.389	5.093	20	30		CKEDMN
C=CCC[C@H](NCc1oc2ccccc2c1C)c1ccco1	ZINC000563260927	328002624	/nfs/dbraw/zinc/00/26/24/328002624.db2.gz	AUOYXIHQCQZACI-INIZCTEOSA-N	0	1	295.382	5.131	20	30		CKEDMN
C=CCC[C@@H](NCc1oc2ccccc2c1C)c1ccco1	ZINC000563260941	328002777	/nfs/dbraw/zinc/00/27/77/328002777.db2.gz	AUOYXIHQCQZACI-MRXNPFEDSA-N	0	1	295.382	5.131	20	30		CKEDMN
C=CCC[C@@H](N[C@H]1CCCc2ccc(F)cc21)c1ccco1	ZINC000571828336	329923677	/nfs/dbraw/zinc/92/36/77/329923677.db2.gz	PSGDFBROCWZWKI-ZWKOTPCHSA-N	0	1	299.389	5.093	20	30		CKEDMN
C=CCC[C@H](NCc1c(C)oc2ccccc21)c1ccco1	ZINC000575238259	335087351	/nfs/dbraw/zinc/08/73/51/335087351.db2.gz	ZDWXABQEFCMRPF-KRWDZBQOSA-N	0	1	295.382	5.131	20	30		CKEDMN
C=CCC[C@@H](NCc1c(C)oc2ccccc21)c1ccco1	ZINC000575238260	335087377	/nfs/dbraw/zinc/08/73/77/335087377.db2.gz	ZDWXABQEFCMRPF-QGZVFWFLSA-N	0	1	295.382	5.131	20	30		CKEDMN
C=CCC[C@H](NCc1ccc2sccc2c1)c1ccco1	ZINC000582934340	329286465	/nfs/dbraw/zinc/28/64/65/329286465.db2.gz	KRCVIKIEIFNLJX-INIZCTEOSA-N	0	1	297.423	5.291	20	30		CKEDMN
C=CCC[C@@H](NCc1ccc2sccc2c1)c1ccco1	ZINC000582934341	329286504	/nfs/dbraw/zinc/28/65/04/329286504.db2.gz	KRCVIKIEIFNLJX-MRXNPFEDSA-N	0	1	297.423	5.291	20	30		CKEDMN