smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)c1[n-]n(N=O)c2c([O-])n(-c3ccc(OCC)cc3)c(=O)c1-2	ZINC000101017036	205950792	/nfs/dbraw/zinc/95/07/92/205950792.db2.gz	CKMMLRGATFLGEK-WCQYABFASA-N	-2	1	360.326	0.859	50	0		FCAAML
CC(=O)NCc1ccc(S(=O)(=O)[N-]c2nc3ncnc-3c(O)[n-]2)cc1	ZINC000028249566	484103466	/nfs/dbraw/zinc/10/34/66/484103466.db2.gz	QJZGQVGWTWKOAQ-UHFFFAOYSA-N	-2	1	362.371	0.495	50	0		FCAAML
CCCN(CC(=O)[O-])C(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O	ZINC000262415993	488569147	/nfs/dbraw/zinc/56/91/47/488569147.db2.gz	ZAGLKBBHQGTDAN-UHFFFAOYSA-N	-2	1	366.418	0.583	50	0		FCAAML
CCn1nc(C)c(NC(=O)CN2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)c1C	ZINC001704311682	1286222073	/nfs/dbraw/zinc/22/20/73/1286222073.db2.gz	QBDFNEFIPBMWLD-IYBDPMFKSA-N	-2	1	350.375	0.320	50	0		FCAAML
CCOC(=O)c1[n-]n(N=O)c2c([O-])n(-c3ccc(OCC)cc3)c(=O)c1-2	ZINC000101017027	488494536	/nfs/dbraw/zinc/49/45/36/488494536.db2.gz	CKMMLRGATFLGEK-AAEUAGOBSA-N	-2	1	360.326	0.859	50	0		FCAAML
CC1(C)S[C@H]([C@@H](NC(=O)[C@H](N)c2ccccc2)C(=O)[O-])N[C@H]1C(=O)[O-]	ZINC000034648377	546508075	/nfs/dbraw/zinc/50/80/75/546508075.db2.gz	KDAWOPKDXRJNHV-HNCHTBHHSA-N	-2	1	367.427	0.150	50	0		FCAAML
O=C([O-])CC[C@@H](C[P@](=O)([O-])C[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000003874464	204112996	/nfs/dbraw/zinc/11/29/96/204112996.db2.gz	SGRJLTOOQLQDRH-OCAPTIKFSA-N	-5	1	354.248	0.388	50	0		FCAAML
CCOC(=O)c1c[nH]c(=O)c([C@@H](CC(=O)[O-])c2cnn3cccnc23)c1[O-]	ZINC000218178169	206369151	/nfs/dbraw/zinc/36/91/51/206369151.db2.gz	ZMXMFNHEORJBRK-VIFPVBQESA-N	-2	1	372.337	0.907	50	0		FCAAML
CCOC(=O)c1sc2[n-]c(CS(=O)(=O)CC(=O)[O-])nc(=O)c2c1C	ZINC000002615927	487470346	/nfs/dbraw/zinc/47/03/46/487470346.db2.gz	CBRVVMSHCCIUTQ-UHFFFAOYSA-N	-2	1	374.396	0.469	50	0		FCAAML
NC(=O)c1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1	ZINC000013239514	487562602	/nfs/dbraw/zinc/56/26/02/487562602.db2.gz	NGEWQLRFVYDOMQ-UHFFFAOYSA-N	-3	1	364.335	0.983	50	0		FCAAML
NS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc(CC(=O)[O-])cc2)cc1	ZINC000013028708	487562006	/nfs/dbraw/zinc/56/20/06/487562006.db2.gz	VHJVVMVPEWHQJG-UHFFFAOYSA-N	-2	1	370.408	0.762	50	0		FCAAML
CC1(C)S[C@@H]([C@H](NC(=O)[C@H](N)c2ccccc2)C(=O)[O-])N[C@H]1C(=O)[O-]	ZINC000034064296	546881106	/nfs/dbraw/zinc/88/11/06/546881106.db2.gz	KDAWOPKDXRJNHV-BLFANLJRSA-N	-2	1	367.427	0.150	50	0	in-vitro	FCAAML
CC1(C)S[C@H]([C@H](NC(=O)[C@H](N)c2ccccc2)C(=O)[O-])N[C@H]1C(=O)[O-]	ZINC000034064298	208102444	/nfs/dbraw/zinc/10/24/44/208102444.db2.gz	KDAWOPKDXRJNHV-MPPDQPJWSA-N	-2	1	367.427	0.150	50	0	in-vitro	FCAAML
NS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1	ZINC000008778445	487520383	/nfs/dbraw/zinc/52/03/83/487520383.db2.gz	LUFJBLFHOXQNCE-UHFFFAOYSA-N	-2	1	356.381	0.833	50	0		FCAAML
NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1	ZINC000012794634	487558170	/nfs/dbraw/zinc/55/81/70/487558170.db2.gz	LXGZDGNGSDKXOK-UHFFFAOYSA-N	-2	1	356.381	0.833	50	0		FCAAML
CCOC(=O)c1[n-]n(N=O)c2c([O-])n(-c3ccc(OCC)cc3)c(=O)c1-2	ZINC000101017032	209220286	/nfs/dbraw/zinc/22/02/86/209220286.db2.gz	CKMMLRGATFLGEK-YPMHNXCESA-N	-2	1	360.326	0.859	50	0		FCAAML
Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)NCC(=O)NCC(=O)[O-]	ZINC000002154371	210381601	/nfs/dbraw/zinc/38/16/01/210381601.db2.gz	GGQFAOLSSDZFAR-UHFFFAOYSA-N	-2	1	362.338	0.057	50	0	biogenic	FCAAML
NS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c1	ZINC000022409551	220385808	/nfs/dbraw/zinc/38/58/08/220385808.db2.gz	CNLQURUJIGXIDC-UHFFFAOYSA-N	-2	1	356.381	0.833	50	0		FCAAML
O=C([O-])Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)cc1	ZINC000095940926	488487802	/nfs/dbraw/zinc/48/78/02/488487802.db2.gz	NQSWFRALGFJKHJ-UHFFFAOYSA-N	-2	1	360.347	0.998	50	0		FCAAML
CC1(C)S[C@@H]([C@@H](NC(=O)[C@H](N)c2ccccc2)C(=O)[O-])N[C@H]1C(=O)[O-]	ZINC000034648375	546508486	/nfs/dbraw/zinc/50/84/86/546508486.db2.gz	KDAWOPKDXRJNHV-DCQANWLSSA-N	-2	1	367.427	0.150	50	0		FCAAML
NS(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)c1	ZINC000013059495	220056083	/nfs/dbraw/zinc/05/60/83/220056083.db2.gz	RWCQAJHVJPAKHQ-UHFFFAOYSA-N	-2	1	356.381	0.833	50	0		FCAAML
CCOC(=O)c1[n-]n(N=O)c2c([O-])n(-c3ccc(OCC)cc3)c(=O)c1-2	ZINC000005068234	487484961	/nfs/dbraw/zinc/48/49/61/487484961.db2.gz	CKMMLRGATFLGEK-DGCLKSJQSA-N	-2	1	360.326	0.859	50	0		FCAAML
O=CN1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(F)ccc23)CC1	ZINC000036365976	487801339	/nfs/dbraw/zinc/80/13/39/487801339.db2.gz	JIVIOKZXCHMAKO-INIZCTEOSA-N	-2	1	363.345	0.765	50	0		FCAAML
O=C([O-])[C@@]12C[N@@H+](Cc3cc(=O)n4nc[n-]c4n3)C[C@@H]1c1ccccc1OC2	ZINC000102308923	222293800	/nfs/dbraw/zinc/29/38/00/222293800.db2.gz	KXZLOUOWCJEYFD-FZKQIMNGSA-N	-2	1	367.365	0.480	50	0		FCAAML
CCOC(=O)c1c[nH]c(=O)c([C@H](CC(=O)[O-])c2cnn3cccnc23)c1[O-]	ZINC000218178119	488442858	/nfs/dbraw/zinc/44/28/58/488442858.db2.gz	ZMXMFNHEORJBRK-SECBINFHSA-N	-2	1	372.337	0.907	50	0		FCAAML
O=CN1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(F)ccc23)CC1	ZINC000036365977	487801551	/nfs/dbraw/zinc/80/15/51/487801551.db2.gz	JIVIOKZXCHMAKO-MRXNPFEDSA-N	-2	1	363.345	0.765	50	0		FCAAML
NS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)c(C(=O)[O-])c2)c1	ZINC000012770833	220027586	/nfs/dbraw/zinc/02/75/86/220027586.db2.gz	VYEOPZKWIGUQAI-UHFFFAOYSA-N	-2	1	374.371	0.972	50	0		FCAAML
NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)cc1	ZINC000002710650	487470315	/nfs/dbraw/zinc/47/03/15/487470315.db2.gz	CHKWUPHRNYWLME-UHFFFAOYSA-N	-2	1	372.380	0.539	50	0		FCAAML
Cc1cc(C(=O)N2CCn3nc(CCC(=O)[O-])cc3C2)[n-]c2n[nH]c(=O)c1-2	ZINC000072431276	488380856	/nfs/dbraw/zinc/38/08/56/488380856.db2.gz	IXRIBEVUWNRSIX-UHFFFAOYSA-N	-2	1	370.369	0.842	50	0		FCAAML