smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(C(=O)COc2coc(C[NH+]3CCCCC3)cc2=O)cc1OC	ZINC000218317588	570331169	/nfs/dbraw/zinc/33/11/69/570331169.db2.gz	VNZVIJKNDWIESZ-UHFFFAOYSA-N	1	2	387.432	2.905	50	70		GFIALO
O=C(c1cnc2c(Cl)cccc2c1O)N1CC[NH+](CCc2ccncc2)CC1	ZINC000218388758	570333286	/nfs/dbraw/zinc/33/32/86/570333286.db2.gz	DERBIGUGHRXYTK-UHFFFAOYSA-N	1	2	396.878	2.989	50	70		GFIALO
Cc1[nH]c2c([nH+]1)CC[C@H](C(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2	ZINC000161215810	136196361	/nfs/dbraw/zinc/19/63/61/136196361.db2.gz	GHZPUWHKLJVBSP-ZDUSSCGKSA-N	1	2	393.413	2.586	50	70		GFIALO
Cc1[nH]c2c([nH+]1)C[C@@H](C(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)CC2	ZINC000161215810	136196362	/nfs/dbraw/zinc/19/63/62/136196362.db2.gz	GHZPUWHKLJVBSP-ZDUSSCGKSA-N	1	2	393.413	2.586	50	70		GFIALO
C[NH+]1CCN(C[C@@H]2CCCN(C(=O)CCSCc3ccccc3)C2)CC1	ZINC000218271772	570329595	/nfs/dbraw/zinc/32/95/95/570329595.db2.gz	MCUYBSCGQFKNMY-FQEVSTJZSA-N	1	2	375.582	2.796	50	70		GFIALO
Cn1c2ccccc2[nH+]c1CCCCCNC(=O)c1ccc(-n2cnnn2)cc1	ZINC000218517922	570335958	/nfs/dbraw/zinc/33/59/58/570335958.db2.gz	NJOBREOLQDFJGN-UHFFFAOYSA-N	1	2	389.463	2.692	50	70		GFIALO
CC(C)c1[nH+]c2ccccc2n1CCNC(=O)CN1C(=O)CC2(CCCC2)C1=O	ZINC000218298358	570819530	/nfs/dbraw/zinc/81/95/30/570819530.db2.gz	YFRQNTJMAOQWAS-UHFFFAOYSA-N	1	2	396.491	2.595	50	70		GFIALO
Cc1ccc(N2C(=O)[C@H]3[C@H]4CCC[N@@H+]4[C@@H](C(=O)c4ccc(F)cc4)[C@H]3C2=O)cc1	ZINC000217602277	209183730	/nfs/dbraw/zinc/18/37/30/209183730.db2.gz	QGOXTTHFVIUWDE-FUMNGEBKSA-N	1	2	392.430	2.969	50	70		GFIALO
Cc1ccc(N2C(=O)[C@H]3[C@H]4CCC[N@H+]4[C@@H](C(=O)c4ccc(F)cc4)[C@H]3C2=O)cc1	ZINC000217602277	209183733	/nfs/dbraw/zinc/18/37/33/209183733.db2.gz	QGOXTTHFVIUWDE-FUMNGEBKSA-N	1	2	392.430	2.969	50	70		GFIALO
Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(F)c(Cl)c1)N1CC[NH+](C)CC1)S2	ZINC000218531882	570336388	/nfs/dbraw/zinc/33/63/88/570336388.db2.gz	IRPUIUIWXBYCNK-CQSZACIVSA-N	1	2	395.891	2.934	50	70		GFIALO
O=C(c1cnc2ccc(Cl)cc2c1O)N1CC[NH+](CCc2ccccn2)CC1	ZINC000218188589	570327514	/nfs/dbraw/zinc/32/75/14/570327514.db2.gz	NWURKJFOABRZJL-UHFFFAOYSA-N	1	2	396.878	2.989	50	70		GFIALO
O=C(c1cnc2ccc(Cl)cc2c1O)N1CC[NH+](CCc2ccncc2)CC1	ZINC000218121075	570325729	/nfs/dbraw/zinc/32/57/29/570325729.db2.gz	MILXUFCPECUODX-UHFFFAOYSA-N	1	2	396.878	2.989	50	70		GFIALO
Cc1nc2n(n1)C(=O)C([C@H](c1ccc(F)c(Cl)c1)N1CC[NH+](C)CC1)S2	ZINC000218531948	222589061	/nfs/dbraw/zinc/58/90/61/222589061.db2.gz	IRPUIUIWXBYCNK-AWEZNQCLSA-N	1	2	395.891	2.934	50	70		GFIALO
O=C(c1cnc2cc(Cl)ccc2c1O)N1CC[NH+](CCc2ccccn2)CC1	ZINC000218406346	570333719	/nfs/dbraw/zinc/33/37/19/570333719.db2.gz	FNFNDVUXRTYAKX-UHFFFAOYSA-N	1	2	396.878	2.989	50	70		GFIALO
COc1ccc(N2C(=O)[C@H]3[C@H]4CCC[N@@H+]4[C@H](C(=O)c4ccccc4)[C@H]3C2=O)cc1	ZINC000217444064	212113491	/nfs/dbraw/zinc/11/34/91/212113491.db2.gz	NMGOVUSWQPVCMX-FYQPLNBISA-N	1	2	390.439	2.530	50	70		GFIALO
COc1ccc(N2C(=O)[C@H]3[C@H]4CCC[N@H+]4[C@H](C(=O)c4ccccc4)[C@H]3C2=O)cc1	ZINC000217444064	212113496	/nfs/dbraw/zinc/11/34/96/212113496.db2.gz	NMGOVUSWQPVCMX-FYQPLNBISA-N	1	2	390.439	2.530	50	70		GFIALO
CCCOc1ccc(C(=O)N2CCN(Cc3[nH+]ccn3C)CC2)cc1Cl	ZINC000217483087	570317139	/nfs/dbraw/zinc/31/71/39/570317139.db2.gz	KHKZHHNVTARXNJ-UHFFFAOYSA-N	1	2	376.888	2.820	50	70		GFIALO
Cn1c2ccccc2[nH+]c1CCCCCNC(=O)c1ccccc1-n1cnnn1	ZINC000218563983	570336777	/nfs/dbraw/zinc/33/67/77/570336777.db2.gz	VEOBNAPOPLJXEZ-UHFFFAOYSA-N	1	2	389.463	2.692	50	70		GFIALO
O=C(NC1CCN(c2ccccc2)CC1)N1CC[NH+](Cc2ccccn2)CC1	ZINC000159560009	231026551	/nfs/dbraw/zinc/02/65/51/231026551.db2.gz	SHGMVNHYDXSHCZ-UHFFFAOYSA-N	1	2	379.508	2.578	50	70		GFIALO
CN(Cc1cc(-c2ccncc2)no1)C(=O)C[N@@H+]1CCOc2ccccc2C1	ZINC000218078191	570325085	/nfs/dbraw/zinc/32/50/85/570325085.db2.gz	NVXFOVDLYHUCRP-UHFFFAOYSA-N	1	2	378.432	2.590	50	70		GFIALO
CN(Cc1cc(-c2ccncc2)no1)C(=O)C[N@H+]1CCOc2ccccc2C1	ZINC000218078191	570325087	/nfs/dbraw/zinc/32/50/87/570325087.db2.gz	NVXFOVDLYHUCRP-UHFFFAOYSA-N	1	2	378.432	2.590	50	70		GFIALO
O=C(c1cnc2cc(Cl)ccc2c1O)N1CC[NH+](CCc2ccncc2)CC1	ZINC000218244186	570328583	/nfs/dbraw/zinc/32/85/83/570328583.db2.gz	QMBMXLXOPRUBMQ-UHFFFAOYSA-N	1	2	396.878	2.989	50	70		GFIALO
C[NH+]1CCN(C[C@H]2CCCN(C(=O)CCSCc3ccccc3)C2)CC1	ZINC000218271833	570329440	/nfs/dbraw/zinc/32/94/40/570329440.db2.gz	MCUYBSCGQFKNMY-HXUWFJFHSA-N	1	2	375.582	2.796	50	70		GFIALO
Cc1[nH]c2c([nH+]1)CC[C@@H](C(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2	ZINC000161215714	136196461	/nfs/dbraw/zinc/19/64/61/136196461.db2.gz	GHZPUWHKLJVBSP-CYBMUJFWSA-N	1	2	393.413	2.586	50	70		GFIALO
Cc1[nH]c2c([nH+]1)C[C@H](C(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)CC2	ZINC000161215714	136196462	/nfs/dbraw/zinc/19/64/62/136196462.db2.gz	GHZPUWHKLJVBSP-CYBMUJFWSA-N	1	2	393.413	2.586	50	70		GFIALO
Cc1cc(C)c2c(O)c(C(=O)N3CC[NH+](CCc4ccncc4)CC3)cnc2c1	ZINC000218249137	570328859	/nfs/dbraw/zinc/32/88/59/570328859.db2.gz	GMGGCZOPVDVNMX-UHFFFAOYSA-N	1	2	390.487	2.953	50	70		GFIALO