smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc2ncn(NC(=O)CNc3ccccc3C(=O)[O-])c(=O)c2c1	ZINC000001651076	561678501	/nfs/dbraw/zinc/67/85/01/561678501.db2.gz	PBXQKCPZPWVTBM-UHFFFAOYSA-N	-3	1	537.510	1.776	1	0		KDAFML
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]n1cnc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2c1=O	ZINC000001651088	561678513	/nfs/dbraw/zinc/67/85/13/561678513.db2.gz	QMLIGHXZIDCDPB-UHFFFAOYSA-N	-4	1	558.550	1.835	1	0		KDAFML
Cn1c2cc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(C(N)=O)ccc2[nH]1	ZINC000003587678	561681846	/nfs/dbraw/zinc/68/18/46/561681846.db2.gz	KIQSTSNVCZPMCH-AWEZNQCLSA-N	-2	1	536.388	1.049	1	0		KDAFML
Cn1c2cc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(C(N)=O)ccc2[nH]1	ZINC000003587685	561681968	/nfs/dbraw/zinc/68/19/68/561681968.db2.gz	KIQSTSNVCZPMCH-CQSZACIVSA-N	-2	1	536.388	1.049	1	0		KDAFML
Cn1c(Cc2nc3c([nH]2)c(F)c(F)c(F)c3F)nc2ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc21	ZINC000003587886	561681909	/nfs/dbraw/zinc/68/19/09/561681909.db2.gz	FRWGPQGSPMCODZ-VIFPVBQESA-N	-2	1	529.343	1.958	1	0		KDAFML
Cn1c(Cc2nc3c([nH]2)c(F)c(F)c(F)c3F)nc2ccc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])cc21	ZINC000003587892	561681861	/nfs/dbraw/zinc/68/18/61/561681861.db2.gz	FRWGPQGSPMCODZ-SECBINFHSA-N	-2	1	529.343	1.958	1	0		KDAFML
Cn1c(Cc2nc3c([nH]2)c(F)c(F)cc3F)nc2ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc21	ZINC000003587896	561682133	/nfs/dbraw/zinc/68/21/33/561682133.db2.gz	WNJGCPAHOSJXNM-LBPRGKRZSA-N	-2	1	511.353	1.818	1	0		KDAFML
Cn1c(Cc2nc3c([nH]2)c(F)c(F)cc3F)nc2ccc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21	ZINC000003587896	561682131	/nfs/dbraw/zinc/68/21/31/561682131.db2.gz	WNJGCPAHOSJXNM-LBPRGKRZSA-N	-2	1	511.353	1.818	1	0		KDAFML
Cn1c(Cc2nc3c([nH]2)c(F)cc(F)c3F)nc2ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc21	ZINC000003587896	561682129	/nfs/dbraw/zinc/68/21/29/561682129.db2.gz	WNJGCPAHOSJXNM-LBPRGKRZSA-N	-2	1	511.353	1.818	1	0		KDAFML
Cn1c(Cc2nc3c([nH]2)c(F)c(F)cc3F)nc2ccc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])cc21	ZINC000003587903	561682094	/nfs/dbraw/zinc/68/20/94/561682094.db2.gz	WNJGCPAHOSJXNM-GFCCVEGCSA-N	-2	1	511.353	1.818	1	0		KDAFML
Cn1c(Cc2nc3c([nH]2)c(F)c(F)cc3F)nc2ccc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21	ZINC000003587903	561682092	/nfs/dbraw/zinc/68/20/92/561682092.db2.gz	WNJGCPAHOSJXNM-GFCCVEGCSA-N	-2	1	511.353	1.818	1	0		KDAFML
Cn1c(Cc2nc3c([nH]2)c(F)cc(F)c3F)nc2ccc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])cc21	ZINC000003587903	561682090	/nfs/dbraw/zinc/68/20/90/561682090.db2.gz	WNJGCPAHOSJXNM-GFCCVEGCSA-N	-2	1	511.353	1.818	1	0		KDAFML
Cn1c(Cc2nc3c(cc(F)c(F)c3F)[nH]2)nc2ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc21	ZINC000003587911	561682125	/nfs/dbraw/zinc/68/21/25/561682125.db2.gz	LONFZEHXXQEUFG-LBPRGKRZSA-N	-2	1	511.353	1.818	1	0		KDAFML
Cn1c(Cc2nc3c(cc(F)c(F)c3F)[nH]2)nc2ccc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])cc21	ZINC000003587918	561682073	/nfs/dbraw/zinc/68/20/73/561682073.db2.gz	LONFZEHXXQEUFG-GFCCVEGCSA-N	-2	1	511.353	1.818	1	0		KDAFML
C[C@H](N[C@@H](CCC(=O)Nc1ccc(I)cc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000003814188	561682903	/nfs/dbraw/zinc/68/29/03/561682903.db2.gz	AMUOMYNSVLFGSU-CQDKDKBSSA-N	-2	1	517.320	1.517	1	0		KDAFML
CCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C(Cl)(Cl)[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000003916006	561684935	/nfs/dbraw/zinc/68/49/35/561684935.db2.gz	ZLIAJZQKKBOFJR-WOUKDFQISA-N	-3	1	648.248	1.115	1	0	in-vitro	KDAFML
CCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C(Cl)(Cl)[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000003916006	561684934	/nfs/dbraw/zinc/68/49/34/561684934.db2.gz	ZLIAJZQKKBOFJR-WOUKDFQISA-N	-3	1	648.248	1.115	1	0	in-vitro	KDAFML
NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(C[P@](=O)([O-])O)cc2)NC(=O)C(=O)[O-])CCCCC1)C(=O)NCCCc1cccc2ccccc21	ZINC000003916148	561685055	/nfs/dbraw/zinc/68/50/55/561685055.db2.gz	LBUZYNYSEBMSDQ-VMPREFPWSA-N	-2	1	737.747	1.558	1	0		KDAFML
CCOC(=O)CCCCCNC(=O)N1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000005386358	561695794	/nfs/dbraw/zinc/69/57/94/561695794.db2.gz	OEXBDYKMDGEONW-OALUTQOASA-N	-2	1	630.659	1.358	1	0		KDAFML
CCOC(=O)CCCCCNC(=O)N1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000005386359	561695829	/nfs/dbraw/zinc/69/58/29/561695829.db2.gz	OEXBDYKMDGEONW-MOPGFXCFSA-N	-2	1	630.659	1.358	1	0		KDAFML
CCOC(=O)CCCCCNC(=O)N1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000005386360	561695720	/nfs/dbraw/zinc/69/57/20/561695720.db2.gz	OEXBDYKMDGEONW-RBUKOAKNSA-N	-2	1	630.659	1.358	1	0		KDAFML
CCOC(=O)CCCCCNC(=O)N1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000005386361	561695756	/nfs/dbraw/zinc/69/57/56/561695756.db2.gz	OEXBDYKMDGEONW-RTBURBONSA-N	-2	1	630.659	1.358	1	0		KDAFML
O=C([O-])[C@H](CO)NC(=O)[C@@H]1[C@H](C(=O)[O-])[C@H](c2ccccc2[N+](=O)[O-])C=C(c2ccco2)N1c1ccncc1	ZINC000005581852	561697039	/nfs/dbraw/zinc/69/70/39/561697039.db2.gz	MFORGCBBPNSZSD-QPAOKJHLSA-N	-2	1	522.470	1.859	1	0		KDAFML
O=C([O-])[C@H](CO)NC(=O)[C@@H]1[C@H](C(=O)[O-])[C@@H](c2ccccc2[N+](=O)[O-])C=C(c2ccco2)N1c1ccncc1	ZINC000005581855	561697059	/nfs/dbraw/zinc/69/70/59/561697059.db2.gz	MFORGCBBPNSZSD-XQTRSNPVSA-N	-2	1	522.470	1.859	1	0		KDAFML
CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C(Br)(Br)P(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000008035093	561704263	/nfs/dbraw/zinc/70/42/63/561704263.db2.gz	ILXFKEOLRYLPJG-GEEFMHANSA-N	-4	1	719.110	1.190	1	0		KDAFML
CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C(Br)(Br)[P@](=O)([O-])O)[C@H](O)[C@@H]1O	ZINC000008035093	561704261	/nfs/dbraw/zinc/70/42/61/561704261.db2.gz	ILXFKEOLRYLPJG-GEEFMHANSA-N	-3	1	719.110	1.190	1	0		KDAFML
CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C(Br)(Br)P(=O)([O-])[O-])[C@H](O)[C@H]1O	ZINC000008036039	561705000	/nfs/dbraw/zinc/70/50/00/561705000.db2.gz	ILXFKEOLRYLPJG-HJUHTLPRSA-N	-4	1	719.110	1.190	1	0		KDAFML
CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C(Br)(Br)[P@](=O)([O-])O)[C@H](O)[C@H]1O	ZINC000008036039	561704998	/nfs/dbraw/zinc/70/49/98/561704998.db2.gz	ILXFKEOLRYLPJG-HJUHTLPRSA-N	-3	1	719.110	1.190	1	0		KDAFML
Cc1cc(C)nc(O[C@H](C(=O)[O-])[C@@]2(c3ccccc3)NCC(=O)N(Cc3nn[n-]n3)c3ccccc32)n1	ZINC000013561043	561719851	/nfs/dbraw/zinc/71/98/51/561719851.db2.gz	PQGJCQZVHZMJFI-RDGATRHJSA-N	-2	1	500.519	1.519	1	0		KDAFML
C[C@H](N[C@H](CCC(=O)Nc1ccc(I)cc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000013590061	561721385	/nfs/dbraw/zinc/72/13/85/561721385.db2.gz	AMUOMYNSVLFGSU-GLQYFDAESA-N	-2	1	517.320	1.517	1	0		KDAFML
O=C([O-])c1cccnc1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[NH2+]C[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000014944114	561742194	/nfs/dbraw/zinc/74/21/94/561742194.db2.gz	NLWKGWFBMYWDIT-WIYYLYMNSA-N	-2	1	535.509	1.835	1	0		KDAFML
Nc1nc(Cl)nc2c1ncn2[C@@H]1CC[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)O1	ZINC000017192568	561754285	/nfs/dbraw/zinc/75/42/85/561754285.db2.gz	MYGDYHZJOGQZCS-RITPCOANSA-N	-3	1	509.629	1.083	1	0		KDAFML
Nc1nc(Cl)nc2c1ncn2[C@@H]1CC[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)O1	ZINC000017192568	561754284	/nfs/dbraw/zinc/75/42/84/561754284.db2.gz	MYGDYHZJOGQZCS-RITPCOANSA-N	-3	1	509.629	1.083	1	0		KDAFML
Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](CCC[P@](=O)([O-])O)C(=O)[O-])cc21	ZINC000026394917	561786693	/nfs/dbraw/zinc/78/66/93/561786693.db2.gz	RDOLOJKWXAODAR-INIZCTEOSA-N	-2	1	528.462	1.280	1	0		KDAFML
Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@H](CCC[P@](=O)([O-])O)C(=O)[O-])cc21	ZINC000026394921	561786614	/nfs/dbraw/zinc/78/66/14/561786614.db2.gz	RDOLOJKWXAODAR-MRXNPFEDSA-N	-2	1	528.462	1.280	1	0		KDAFML
CC1(C)NC(=O)[C@@H](CC(=O)[O-])[C@@H](c2ccc(C[P@](=O)([O-])O)cc2)/C=C/C[C@@H](CC2=c3ccccc3=CCC2)CNC(=O)[C@H](CC(N)=O)NC1=O	ZINC000026508770	561796961	/nfs/dbraw/zinc/79/69/61/561796961.db2.gz	ZAVMSMAYSMBPEE-OYFLRRISSA-N	-2	1	708.749	1.301	1	0		KDAFML
O=C([O-])c1cccnc1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[NH2+]C[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000026580144	561805596	/nfs/dbraw/zinc/80/55/96/561805596.db2.gz	NLWKGWFBMYWDIT-GHTZIAJQSA-N	-2	1	535.509	1.835	1	0		KDAFML
CC(C)[C@H](NC[P@](=O)([O-])O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	ZINC000026655636	561809340	/nfs/dbraw/zinc/80/93/40/561809340.db2.gz	HKDDPXBAKXLRGJ-LDVJMBRRSA-N	-2	1	547.545	1.177	1	0		KDAFML
CC(C)[C@H](NC[P@@](=O)([O-])O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	ZINC000026655636	561809338	/nfs/dbraw/zinc/80/93/38/561809338.db2.gz	HKDDPXBAKXLRGJ-LDVJMBRRSA-N	-2	1	547.545	1.177	1	0		KDAFML
C[C@@H](N[C@@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)[O-])c(=O)n3cc2F)C1)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000026832733	561823320	/nfs/dbraw/zinc/82/33/20/561823320.db2.gz	NNMJPUCKQAQXQR-MBNYWOFBSA-N	-2	1	547.490	1.623	1	0		KDAFML
C[C@H](NC(=O)[C@H](C)N[C@@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)[O-])c(=O)n3cc2F)C1)C(=O)[O-]	ZINC000026832737	561823317	/nfs/dbraw/zinc/82/33/17/561823317.db2.gz	NNMJPUCKQAQXQR-SGMGOOAPSA-N	-2	1	547.490	1.623	1	0		KDAFML
C[C@@H](N[C@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)[O-])c(=O)n3cc2F)C1)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000026832740	561823333	/nfs/dbraw/zinc/82/33/33/561823333.db2.gz	NNMJPUCKQAQXQR-DYEKYZERSA-N	-2	1	547.490	1.623	1	0		KDAFML
C[C@H](NC(=O)[C@H](C)N[C@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)[O-])c(=O)n3cc2F)C1)C(=O)[O-]	ZINC000026832743	561823349	/nfs/dbraw/zinc/82/33/49/561823349.db2.gz	NNMJPUCKQAQXQR-OBJOEFQTSA-N	-2	1	547.490	1.623	1	0		KDAFML
C[C@@H](N[C@@H](CCC(=O)Nc1ccc(I)cc1)C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000026938019	581094775	/nfs/dbraw/zinc/09/47/75/581094775.db2.gz	AMUOMYNSVLFGSU-BYCMXARLSA-N	-2	1	517.320	1.517	1	0		KDAFML
C[C@H](N[C@@H](CCC(=O)Nc1ccc(I)cc1)C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000026938025	561827837	/nfs/dbraw/zinc/82/78/37/561827837.db2.gz	AMUOMYNSVLFGSU-TUKIKUTGSA-N	-2	1	517.320	1.517	1	0		KDAFML
C[C@@H](N[C@H](CCC(=O)Nc1ccc(I)cc1)C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000026938031	581094811	/nfs/dbraw/zinc/09/48/11/581094811.db2.gz	AMUOMYNSVLFGSU-KCPJHIHWSA-N	-2	1	517.320	1.517	1	0		KDAFML
C[C@H](N[C@H](CCC(=O)Nc1ccc(I)cc1)C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000026938037	561827827	/nfs/dbraw/zinc/82/78/27/561827827.db2.gz	AMUOMYNSVLFGSU-NILFDRSVSA-N	-2	1	517.320	1.517	1	0		KDAFML
Nc1nc2c(c(=O)[nH]1)-c1cc(S(=O)(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c(Br)cc1CC2	ZINC000027097875	561838241	/nfs/dbraw/zinc/83/82/41/561838241.db2.gz	JCQWNPYZQPAFKA-KRWDZBQOSA-N	-2	1	620.438	1.729	1	0		KDAFML
Cc1nc2c(c(=O)[nH]1)-c1cc(S(=O)(=O)[N-]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)ccc1CC2	ZINC000027102286	561839000	/nfs/dbraw/zinc/83/90/00/561839000.db2.gz	ZNCGZGIDONZDAI-FQEVSTJZSA-N	-3	1	540.554	1.693	1	0		KDAFML
CCOC(=O)CCCCCCNC(=O)N1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027747900	561883116	/nfs/dbraw/zinc/88/31/16/561883116.db2.gz	MXCXQNKTBBWOEH-PMACEKPBSA-N	-2	1	644.686	1.336	1	0		KDAFML
CCOC(=O)CCCCCCNC(=O)N1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027747909	561883031	/nfs/dbraw/zinc/88/30/31/561883031.db2.gz	MXCXQNKTBBWOEH-UXHICEINSA-N	-2	1	644.686	1.336	1	0		KDAFML
CCOC(=O)CCCCCCNC(=O)N1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027747915	561883091	/nfs/dbraw/zinc/88/30/91/561883091.db2.gz	MXCXQNKTBBWOEH-VQTJNVASSA-N	-2	1	644.686	1.336	1	0		KDAFML
CCOC(=O)CCCCCCNC(=O)N1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027747926	561883057	/nfs/dbraw/zinc/88/30/57/561883057.db2.gz	MXCXQNKTBBWOEH-WOJBJXKFSA-N	-2	1	644.686	1.336	1	0		KDAFML
CCOC(=O)CCCCCNC(=S)N1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027749896	561883256	/nfs/dbraw/zinc/88/32/56/561883256.db2.gz	KBDIYYCWZFGUMT-OALUTQOASA-N	-2	1	646.727	1.111	1	0		KDAFML
CCOC(=O)CCCCCNC(=S)N1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027749905	561883230	/nfs/dbraw/zinc/88/32/30/561883230.db2.gz	KBDIYYCWZFGUMT-MOPGFXCFSA-N	-2	1	646.727	1.111	1	0		KDAFML
CCOC(=O)CCCCCNC(=S)N1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027749917	561883260	/nfs/dbraw/zinc/88/32/60/561883260.db2.gz	KBDIYYCWZFGUMT-RBUKOAKNSA-N	-2	1	646.727	1.111	1	0		KDAFML
CCOC(=O)CCCCCNC(=S)N1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027749925	561883245	/nfs/dbraw/zinc/88/32/45/561883245.db2.gz	KBDIYYCWZFGUMT-RTBURBONSA-N	-2	1	646.727	1.111	1	0		KDAFML
Nc1nc2c(c(=O)[nH]1)N(C(=S)Nc1ccccc1)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000027751905	561883357	/nfs/dbraw/zinc/88/33/57/561883357.db2.gz	GKTVCSROBQMLPR-ROUUACIJSA-N	-2	1	580.627	1.510	1	0		KDAFML
Nc1nc2c(c(=O)[nH]1)N(C(=S)Nc1ccccc1)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000027751914	561883386	/nfs/dbraw/zinc/88/33/86/561883386.db2.gz	GKTVCSROBQMLPR-MSOLQXFVSA-N	-2	1	580.627	1.510	1	0		KDAFML
Nc1nc2c(c(=O)[nH]1)N(C(=S)Nc1ccccc1)[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000027751922	561883332	/nfs/dbraw/zinc/88/33/32/561883332.db2.gz	GKTVCSROBQMLPR-ZWKOTPCHSA-N	-2	1	580.627	1.510	1	0		KDAFML
Nc1nc2c(c(=O)[nH]1)N(C(=S)Nc1ccccc1)[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000027751930	561883391	/nfs/dbraw/zinc/88/33/91/561883391.db2.gz	GKTVCSROBQMLPR-QZTJIDSGSA-N	-2	1	580.627	1.510	1	0		KDAFML
CCOC(=O)CCCCCCCNC(=S)N1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027751949	561883338	/nfs/dbraw/zinc/88/33/38/561883338.db2.gz	QIQXTRRHDRVSAM-SFTDATJTSA-N	-2	1	674.781	1.891	1	0		KDAFML
CCOC(=O)CCCCCCCNC(=S)N1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027751957	561883375	/nfs/dbraw/zinc/88/33/75/561883375.db2.gz	QIQXTRRHDRVSAM-RTWAWAEBSA-N	-2	1	674.781	1.891	1	0		KDAFML
CCOC(=O)CCCCCCCNC(=S)N1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027751964	561883363	/nfs/dbraw/zinc/88/33/63/561883363.db2.gz	QIQXTRRHDRVSAM-LEWJYISDSA-N	-2	1	674.781	1.891	1	0		KDAFML
CCOC(=O)CCCCCCCNC(=S)N1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027751973	561883406	/nfs/dbraw/zinc/88/34/06/561883406.db2.gz	QIQXTRRHDRVSAM-NHCUHLMSSA-N	-2	1	674.781	1.891	1	0		KDAFML
Cc1cc2nc(CN3CCN(C)CC3)[nH]c(=O)c2cc1CN(C)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c1	ZINC000027754377	561883485	/nfs/dbraw/zinc/88/34/85/561883485.db2.gz	JGRJYCLVVYNZMI-QHCPKHFHSA-N	-2	1	582.633	1.802	1	0		KDAFML
Cc1cc2nc(CN3CCN(C)CC3)[nH]c(=O)c2cc1CN(C)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c(F)c1	ZINC000027754385	561883530	/nfs/dbraw/zinc/88/35/30/561883530.db2.gz	JGRJYCLVVYNZMI-HSZRJFAPSA-N	-2	1	582.633	1.802	1	0		KDAFML
CCOC(=O)CCCCCCNC(=S)N1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027846003	561885633	/nfs/dbraw/zinc/88/56/33/561885633.db2.gz	KJABXDODNZKMRW-PMACEKPBSA-N	-2	1	660.754	1.501	1	0		KDAFML
CCOC(=O)CCCCCCNC(=S)N1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027846011	561885620	/nfs/dbraw/zinc/88/56/20/561885620.db2.gz	KJABXDODNZKMRW-UXHICEINSA-N	-2	1	660.754	1.501	1	0		KDAFML
CCOC(=O)CCCCCCNC(=S)N1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027846019	561885644	/nfs/dbraw/zinc/88/56/44/561885644.db2.gz	KJABXDODNZKMRW-VQTJNVASSA-N	-2	1	660.754	1.501	1	0		KDAFML
CCOC(=O)CCCCCCNC(=S)N1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027846026	561885596	/nfs/dbraw/zinc/88/55/96/561885596.db2.gz	KJABXDODNZKMRW-WOJBJXKFSA-N	-2	1	660.754	1.501	1	0		KDAFML
CCOC(=O)CCCCCCCNC(=O)N1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027846982	561885582	/nfs/dbraw/zinc/88/55/82/561885582.db2.gz	CPFMMFCBFMGUPJ-SFTDATJTSA-N	-2	1	658.713	1.726	1	0		KDAFML
CCOC(=O)CCCCCCCNC(=O)N1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027846989	561885610	/nfs/dbraw/zinc/88/56/10/561885610.db2.gz	CPFMMFCBFMGUPJ-RTWAWAEBSA-N	-2	1	658.713	1.726	1	0		KDAFML
CCOC(=O)CCCCCCCNC(=O)N1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027846995	561885639	/nfs/dbraw/zinc/88/56/39/561885639.db2.gz	CPFMMFCBFMGUPJ-LEWJYISDSA-N	-2	1	658.713	1.726	1	0		KDAFML
CCOC(=O)CCCCCCCNC(=O)N1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027847003	561885648	/nfs/dbraw/zinc/88/56/48/561885648.db2.gz	CPFMMFCBFMGUPJ-NHCUHLMSSA-N	-2	1	658.713	1.726	1	0		KDAFML
Cc1ccc2c(ccn2CCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(NC(=O)[C@H](Cc3ccc(C[P@](=O)([O-])O)cc3)NC(=O)C(=O)[O-])CCCCC2)c1	ZINC000028010547	561896231	/nfs/dbraw/zinc/89/62/31/561896231.db2.gz	FBOQMARWAPUCET-SVBPBHIXSA-N	-2	1	740.751	1.125	1	0		KDAFML
CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(C(=O)[O-])c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1c[nH]nn1	ZINC000028087400	561899399	/nfs/dbraw/zinc/89/93/99/561899399.db2.gz	IDNGRPJXENOJNJ-GOTSBHOMSA-N	-2	1	640.719	1.820	1	0		KDAFML
NC(=O)C[C@H](NC(=O)CCNC(=O)[C@@H](CC(=O)[O-])Cc1ccc(C[P@](=O)([O-])O)cc1)C(=O)NCCCc1cccc2ccccc21	ZINC000028116679	561903739	/nfs/dbraw/zinc/90/37/39/561903739.db2.gz	QWSFJNCENPNFHZ-VPUSJEBWSA-N	-2	1	654.657	1.766	1	0		KDAFML
C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000028223037	561907570	/nfs/dbraw/zinc/90/75/70/561907570.db2.gz	CCPVEZVPBZTHBW-DSUYAUPNSA-N	-2	1	726.743	1.841	1	0		KDAFML
CCCCCCN(C)CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CC)n1cc(C(C)(C)C)nc(Nc2nnn[n-]2)c1=O	ZINC000028880700	561976739	/nfs/dbraw/zinc/97/67/39/561976739.db2.gz	UUEMWRIOZLIPHU-DLBZAZTESA-N	-2	1	547.661	1.789	1	0		KDAFML
CCCCCCN(C)CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC)n1cc(C(C)(C)C)nc(Nc2nnn[n-]2)c1=O	ZINC000028880705	561976746	/nfs/dbraw/zinc/97/67/46/561976746.db2.gz	UUEMWRIOZLIPHU-IRXDYDNUSA-N	-2	1	547.661	1.789	1	0		KDAFML
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)CC2)ccc1O	ZINC000029232352	562009362	/nfs/dbraw/zinc/00/93/62/562009362.db2.gz	AZINCISUKKFOHZ-REWPJTCUSA-N	-2	1	578.644	1.104	1	0		KDAFML
C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N(CC(=O)[O-])C1CCC2(CC1)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(=O)(=O)N2	ZINC000029339741	562015061	/nfs/dbraw/zinc/01/50/61/562015061.db2.gz	JSKHQUKDRMSLBZ-IRSAMUBJSA-N	-2	1	672.182	1.307	1	0		KDAFML
C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N(CCCNC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)CC(=O)[O-]	ZINC000029388448	562016726	/nfs/dbraw/zinc/01/67/26/562016726.db2.gz	KXKWYZRZBAFHMH-JXFKEZNVSA-N	-2	1	583.063	1.085	1	0		KDAFML
Nc1nc(N)c(CCC[C@@H](C(=O)C(F)(F)F)c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[nH]1	ZINC000036348466	562057684	/nfs/dbraw/zinc/05/76/84/562057684.db2.gz	GMLVQBYTPQKEQF-OCCSQVGLSA-N	-2	1	527.456	1.220	1	0	in-vivo	KDAFML
Nc1nc(N)c(CCC[C@H](C(=O)C(F)(F)F)c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[nH]1	ZINC000036348469	562057667	/nfs/dbraw/zinc/05/76/67/562057667.db2.gz	GMLVQBYTPQKEQF-JSGCOSHPSA-N	-2	1	527.456	1.220	1	0	in-vivo	KDAFML
Nc1nc(N)c(CCC[C@@H](C(=O)C(F)(F)F)c2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[nH]1	ZINC000036348472	562057712	/nfs/dbraw/zinc/05/77/12/562057712.db2.gz	GMLVQBYTPQKEQF-TZMCWYRMSA-N	-2	1	527.456	1.220	1	0	in-vivo	KDAFML
Nc1nc(N)c(CCC[C@H](C(=O)C(F)(F)F)c2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[nH]1	ZINC000036348476	562057696	/nfs/dbraw/zinc/05/76/96/562057696.db2.gz	GMLVQBYTPQKEQF-GXTWGEPZSA-N	-2	1	527.456	1.220	1	0	in-vivo	KDAFML
CCO[P@](=O)([O-])CC[C@H](NC(=O)c1ccc(NC[C@H]2CNc3nc(N)[nH]c(=O)c3C2)cc1)C(=O)[O-]	ZINC000040786110	562079651	/nfs/dbraw/zinc/07/96/51/562079651.db2.gz	GPUSXKHIVFTONZ-LRDDRELGSA-N	-2	1	508.472	1.256	1	0		KDAFML
CCO[P@](=O)([O-])CC[C@@H](NC(=O)c1ccc(NC[C@H]2CNc3nc(N)[nH]c(=O)c3C2)cc1)C(=O)[O-]	ZINC000040786112	562079677	/nfs/dbraw/zinc/07/96/77/562079677.db2.gz	GPUSXKHIVFTONZ-BLLLJJGKSA-N	-2	1	508.472	1.256	1	0		KDAFML
CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)NCCCNC(=O)c1ccc(-n2[n-]c(C)cc2=O)cc1	ZINC000043409192	562648297	/nfs/dbraw/zinc/64/82/97/562648297.db2.gz	GOLMTWRIQNXZGK-QFIPXVFZSA-N	-3	1	559.516	1.254	1	0		KDAFML
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O=c1c2cc(Cl)c(Cl)cc2ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000044086911	562652218	/nfs/dbraw/zinc/65/22/18/562652218.db2.gz	ZTEKQXNMTCIJKH-HKUMRIAESA-N	-3	1	586.103	1.271	1	0		KDAFML
O=c1c2cc(Cl)c(Cl)cc2ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000044086911	562652217	/nfs/dbraw/zinc/65/22/17/562652217.db2.gz	ZTEKQXNMTCIJKH-HKUMRIAESA-N	-3	1	586.103	1.271	1	0		KDAFML
O=c1[n-]c(SCc2ccccc2Cl)nc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000049021706	562663373	/nfs/dbraw/zinc/66/33/73/562663373.db2.gz	SAUOHBZKGNDFHP-SDPXSBNPSA-N	-3	1	504.845	1.206	1	0		KDAFML
O=c1[n-]c(SCc2ccccc2Cl)nc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000049021710	562663355	/nfs/dbraw/zinc/66/33/55/562663355.db2.gz	SAUOHBZKGNDFHP-RKOGSIPDSA-N	-3	1	504.845	1.206	1	0		KDAFML
Nc1nc2c(ncn2[C@@H]2C=C[C@H](OC[P@@](=O)([O-])O[P@](=O)([O-])C(Br)(Br)P(=O)([O-])[O-])C2)c(=O)[nH]1	ZINC000049720621	562672131	/nfs/dbraw/zinc/67/21/31/562672131.db2.gz	KFOMNNQJNYXTAZ-RQJHMYQMSA-N	-4	1	643.015	1.512	1	0		KDAFML
Nc1nc2c(ncn2[C@@H]2C=C[C@H](OC[P@@](=O)([O-])O[P@](=O)([O-])C(Br)(Br)[P@](=O)([O-])O)C2)c(=O)[nH]1	ZINC000049720621	562672130	/nfs/dbraw/zinc/67/21/30/562672130.db2.gz	KFOMNNQJNYXTAZ-RQJHMYQMSA-N	-3	1	643.015	1.512	1	0		KDAFML
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1	ZINC000049748211	562674725	/nfs/dbraw/zinc/67/47/25/562674725.db2.gz	MUYAADFIZYSSNL-WGQQHEPDSA-N	-3	1	687.388	1.903	1	0		KDAFML
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1	ZINC000049748211	562674724	/nfs/dbraw/zinc/67/47/24/562674724.db2.gz	MUYAADFIZYSSNL-WGQQHEPDSA-N	-3	1	687.388	1.903	1	0		KDAFML
CNc1ccccc1C(=O)N[C@H]1[C@H](n2cnc3c2ncnc3N)O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Cl)(Cl)[P@](=O)([O-])O)[C@H]1O	ZINC000049756999	562675380	/nfs/dbraw/zinc/67/53/80/562675380.db2.gz	ODTZRFAHSKFBJK-LZDVPDMXSA-N	-3	1	706.266	1.093	1	0		KDAFML
CNc1ccccc1C(=O)N[C@H]1[C@H](n2cnc3c2ncnc3N)O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Cl)(Cl)[P@@](=O)([O-])O)[C@H]1O	ZINC000049756999	562675379	/nfs/dbraw/zinc/67/53/79/562675379.db2.gz	ODTZRFAHSKFBJK-LZDVPDMXSA-N	-3	1	706.266	1.093	1	0		KDAFML
CCCCc1ccc(Nc2nc3c(ncn3[C@@H]3O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@H](O)[C@@H]3O)c(=O)[nH]2)cc1	ZINC000049766807	562677243	/nfs/dbraw/zinc/67/72/43/562677243.db2.gz	JBIMOCSWFOCSOV-QBWPOKONSA-N	-3	1	655.387	1.168	1	0		KDAFML
CCCCc1ccc(Nc2nc3c(ncn3[C@@H]3O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@H](O)[C@@H]3O)c(=O)[nH]2)cc1	ZINC000049766807	562677242	/nfs/dbraw/zinc/67/72/42/562677242.db2.gz	JBIMOCSWFOCSOV-QBWPOKONSA-N	-3	1	655.387	1.168	1	0		KDAFML
CCCCCCSc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049771377	562678155	/nfs/dbraw/zinc/67/81/55/562678155.db2.gz	MRACZEPPHYGLJZ-SDBHATRESA-N	-3	1	623.411	1.043	1	0		KDAFML
CCCCCCSc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049771377	562678154	/nfs/dbraw/zinc/67/81/54/562678154.db2.gz	MRACZEPPHYGLJZ-SDBHATRESA-N	-3	1	623.411	1.043	1	0		KDAFML
CCCCN(CCCC)c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049771512	562678162	/nfs/dbraw/zinc/67/81/62/562678162.db2.gz	VIVCZIIUUCPDKE-SCFUHWHPSA-N	-3	1	619.398	1.195	1	0		KDAFML
CCCCN(CCCC)c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049771512	562678161	/nfs/dbraw/zinc/67/81/61/562678161.db2.gz	VIVCZIIUUCPDKE-SCFUHWHPSA-N	-3	1	619.398	1.195	1	0		KDAFML
CCCCCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049774400	562678577	/nfs/dbraw/zinc/67/85/77/562678577.db2.gz	XQBNYWRZZXSFQQ-SDBHATRESA-N	-3	1	623.411	1.043	1	0		KDAFML
CCCCCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049774400	562678576	/nfs/dbraw/zinc/67/85/76/562678576.db2.gz	XQBNYWRZZXSFQQ-SDBHATRESA-N	-3	1	623.411	1.043	1	0		KDAFML
O=C(NCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O)OCc1ccccc1	ZINC000049774524	562678631	/nfs/dbraw/zinc/67/86/31/562678631.db2.gz	ANWAVTKGTPGIGS-WGQQHEPDSA-N	-3	1	726.466	1.297	1	0		KDAFML
O=C(NCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O)OCc1ccccc1	ZINC000049774524	562678630	/nfs/dbraw/zinc/67/86/30/562678630.db2.gz	ANWAVTKGTPGIGS-WGQQHEPDSA-N	-3	1	726.466	1.297	1	0		KDAFML
Nc1ncnc2c1nc(SC1CCCCCC1)n2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049792892	562684551	/nfs/dbraw/zinc/68/45/51/562684551.db2.gz	ITHALRZYGJHCCL-XNIJJKJLSA-N	-3	1	635.422	1.186	1	0		KDAFML
Nc1ncnc2c1nc(SC1CCCCCC1)n2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049792892	562684550	/nfs/dbraw/zinc/68/45/50/562684550.db2.gz	ITHALRZYGJHCCL-XNIJJKJLSA-N	-3	1	635.422	1.186	1	0		KDAFML
CCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Cl)(Cl)[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(NCCOC)n1	ZINC000049802606	562685847	/nfs/dbraw/zinc/68/58/47/562685847.db2.gz	HTLHYUJQSAIYEX-SDBHATRESA-N	-3	1	706.328	1.592	1	0		KDAFML
CCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Cl)(Cl)[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(NCCOC)n1	ZINC000049802606	562685846	/nfs/dbraw/zinc/68/58/46/562685846.db2.gz	HTLHYUJQSAIYEX-SDBHATRESA-N	-3	1	706.328	1.592	1	0		KDAFML
Nc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Cl)(Cl)[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049807880	562686473	/nfs/dbraw/zinc/68/64/73/562686473.db2.gz	ICLQQOJQUFCPOS-IOSLPCCCSA-N	-3	1	702.218	1.658	1	0		KDAFML
Nc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Cl)(Cl)[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049807880	562686472	/nfs/dbraw/zinc/68/64/72/562686472.db2.gz	ICLQQOJQUFCPOS-IOSLPCCCSA-N	-3	1	702.218	1.658	1	0		KDAFML
CNc1ccccc1C(=O)O[C@H]1C[C@H](n2cnc3c2ncnc3N)O[C@@H]1CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O	ZINC000049949651	562695738	/nfs/dbraw/zinc/69/57/38/562695738.db2.gz	ALFDGDVXGBEMIN-BFHYXJOUSA-N	-3	1	624.333	1.307	1	0		KDAFML
CNc1ccccc1C(=O)O[C@H]1C[C@H](n2cnc3c2ncnc3N)O[C@@H]1CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O	ZINC000049949651	562695737	/nfs/dbraw/zinc/69/57/37/562695737.db2.gz	ALFDGDVXGBEMIN-BFHYXJOUSA-N	-3	1	624.333	1.307	1	0		KDAFML
C=CCN(C[C@@H]1CCc2nc(N)nc(N)c2N1CC=C)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000058539623	562698881	/nfs/dbraw/zinc/69/88/81/562698881.db2.gz	JYTSGRLKDGDPGP-AZUAARDMSA-N	-2	1	523.594	1.689	1	0		KDAFML
C=CCN1c2c(N)nc(N)nc2CC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1Br	ZINC000058543551	562699047	/nfs/dbraw/zinc/69/90/47/562699047.db2.gz	WDHACPDURGLUTQ-SUMWQHHRSA-N	-2	1	562.425	1.871	1	0		KDAFML
CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Br)(Br)P(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000072112787	562722195	/nfs/dbraw/zinc/72/21/95/562722195.db2.gz	ILXFKEOLRYLPJG-GCDPNZCJSA-N	-4	1	719.110	1.190	1	0		KDAFML
CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Br)(Br)[P@](=O)([O-])O)[C@@H](O)[C@@H]1O	ZINC000072112787	562722194	/nfs/dbraw/zinc/72/21/94/562722194.db2.gz	ILXFKEOLRYLPJG-GCDPNZCJSA-N	-3	1	719.110	1.190	1	0		KDAFML
O=C([O-])CC[C@@H](NC(=O)c1cccc(CN(C(=O)C(=O)[O-])c2ccc(C=C3SC(=O)[N-]C3=O)cc2)c1)C(=O)[O-]	ZINC000072142285	562729496	/nfs/dbraw/zinc/72/94/96/562729496.db2.gz	JDPFSDAPCNGPLQ-LVSMMTLPSA-N	-4	1	555.521	1.676	1	0		KDAFML
O=C([O-])CC[C@@H](NS(=O)(=O)c1ccc(COc2ccc(C=C3SC(=O)[N-]C3=O)cc2OCC(=O)[O-])cc1)C(=O)[O-]	ZINC000073199045	562735933	/nfs/dbraw/zinc/73/59/33/562735933.db2.gz	XNFLZPLDWFQQSC-DZGUVLCISA-N	-4	1	594.576	1.649	1	0		KDAFML
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000082139799	562739229	/nfs/dbraw/zinc/73/92/29/562739229.db2.gz	DHDNCRXEHLHKJV-AMEOFWRWSA-N	-2	1	643.697	1.633	1	0		KDAFML
O=S(=O)(Cc1nnc(CS(=O)(=O)c2c[n-]nc2S(=O)(=O)c2ccccc2)o1)[N-]c1ccccc1	ZINC000084655392	562747483	/nfs/dbraw/zinc/74/74/83/562747483.db2.gz	AOOMAJUKYLBCPB-UHFFFAOYSA-N	-2	1	523.574	1.541	1	0		KDAFML
O=S(=O)(Cc1nnc(CS(=O)(=O)c2cn[n-]c2S(=O)(=O)c2ccccc2)o1)[N-]c1ccccc1	ZINC000084655392	562747482	/nfs/dbraw/zinc/74/74/82/562747482.db2.gz	AOOMAJUKYLBCPB-UHFFFAOYSA-N	-2	1	523.574	1.541	1	0		KDAFML
O=C([O-])[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OC5CCCC5)cc4)cc(=O)c3c([O-])c2OCO)[C@H](O)[C@H](O)[C@@H]1O	ZINC000085506492	560074558	/nfs/dbraw/zinc/07/45/58/560074558.db2.gz	RVNHVRGWPUXRKI-RHMRMONISA-N	-2	1	560.508	1.087	1	0	biogenic,in-vitro	KDAFML
COc1ccc(-c2cc(=O)c3c([O-])c(OCc4cccc(O)c4)c(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1	ZINC000085506502	560074518	/nfs/dbraw/zinc/07/45/18/560074518.db2.gz	RRUVLTWCKICMNQ-YWDHUMEGSA-N	-2	1	582.514	1.730	1	0	biogenic,in-vitro	KDAFML
COc1c([O-])c2c(=O)cc(-c3ccc(OC4CCCC4)cc3)oc2cc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O	ZINC000085506503	560074565	/nfs/dbraw/zinc/07/45/65/560074565.db2.gz	FHIUYQXNGNPDGH-RHMRMONISA-N	-2	1	544.509	1.767	1	0	biogenic,in-vitro	KDAFML
COc1ccc(-c2cc(=O)c3c([O-])c(OC4(O)CCCCC4)c(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1	ZINC000085506510	560074543	/nfs/dbraw/zinc/07/45/43/560074543.db2.gz	RIGSBCREMHPVGV-RHMRMONISA-N	-2	1	574.535	1.477	1	0	biogenic,in-vitro	KDAFML
CCC1([C@]2(SC[C@H](NC(=O)CC[C@](O)(NCNC)C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])CC[C@H]3CC(Cc4ccncc4)=C[C@H]4C(=O)OC2=C43)CCCC1	ZINC000085507483	291695772	/nfs/dbraw/zinc/69/57/72/291695772.db2.gz	VXXZGUQVXFFIPO-RFAOAYQVSA-N	-2	1	743.880	1.558	1	0	biogenic,in-vitro	KDAFML
CCC1([C@@H](SC[C@H](NC(=O)CC[C@](O)(NCNC)C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])C2=C3CCC(Cc4ccncc4)=C[C@H]3C(=O)O2)CCCC1	ZINC000085507507	291695453	/nfs/dbraw/zinc/69/54/53/291695453.db2.gz	RWKMJWDXFAWRRP-SOSMGHJPSA-N	-2	1	717.842	1.168	1	0	biogenic,in-vitro	KDAFML
CC[C@@H](C)C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)[O-])O[C@H]1Oc1cc([O-])c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1O	ZINC000085530865	565136403	/nfs/dbraw/zinc/13/64/03/565136403.db2.gz	HGZREIFDSVLLRX-UERWWOQPSA-N	-2	1	562.480	1.150	1	0	biogenic,in-vitro	KDAFML
COC(=O)N1CCC(NC(=O)[C@@H](CC(=O)[O-])Cc2ccc(C[P@](=O)([O-])O)cc2)(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2ccc3ccccc3c2)CC1	ZINC000095606992	562782559	/nfs/dbraw/zinc/78/25/59/562782559.db2.gz	ZZBAWCBCWCEDEZ-IHLOFXLRSA-N	-2	1	767.773	1.977	1	0		KDAFML
COCCOC(=O)N1CCC(NC(=O)[C@@H](CC(=O)[O-])Cc2ccc(C[P@](=O)([O-])O)cc2)(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2ccc3ccccc3c2)CC1	ZINC000095606996	562782562	/nfs/dbraw/zinc/78/25/62/562782562.db2.gz	AUDIQCCWEQPRPG-ZWXJPIIXSA-N	-2	1	811.826	1.994	1	0		KDAFML
CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C)CC	ZINC000095610489	562784433	/nfs/dbraw/zinc/78/44/33/562784433.db2.gz	AVOKTZFWKWXOEX-NWVMJOGISA-N	-2	1	795.939	1.125	1	0		KDAFML
CN(CCCN(C)C(=O)CCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O)C(=O)CCCCNC(=O)OCc1ccccc1	ZINC000096904323	562798247	/nfs/dbraw/zinc/79/82/47/562798247.db2.gz	KAYAGJXKFIIILH-ZLSXUHLBSA-N	-2	1	844.753	1.658	1	0		KDAFML
CN(CCCN(C)C(=O)CCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O)C(=O)CCCCNC(=O)OCc1ccccc1	ZINC000096904323	562798246	/nfs/dbraw/zinc/79/82/46/562798246.db2.gz	KAYAGJXKFIIILH-ZLSXUHLBSA-N	-2	1	844.753	1.658	1	0		KDAFML
COCCOC(=O)[N-]S(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c([O-])c3cccnc3n(CCC(C)C)c1=O)=N2	ZINC000101043790	562808883	/nfs/dbraw/zinc/80/88/83/562808883.db2.gz	FIWMHCSUCYPICP-UHFFFAOYSA-N	-2	1	608.655	1.548	1	0		KDAFML
O=c1c2ccccc2n(NC2CCC2)c([O-])c1C1=NS(=O)(=O)c2cc(NS(=O)(=O)[O-])ccc2N1	ZINC000101681892	562811725	/nfs/dbraw/zinc/81/17/25/562811725.db2.gz	WCXUEYKBJJBIMG-UHFFFAOYSA-N	-2	1	505.534	1.579	1	0		KDAFML
CC(C)CCn1c2ccccc2c([O-])c(C2=NS(=O)(=O)C3CN(CCc4nnn[n-]4)CC=C3N2)c1=O	ZINC000101773441	562812131	/nfs/dbraw/zinc/81/21/31/562812131.db2.gz	YQAXHHCKSJKPCN-UHFFFAOYSA-N	-2	1	512.596	1.106	1	0		KDAFML
Cn1c(=O)sc2c1c(-c1ccccc1)c(O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c([O-])c2-c1ccccc1	ZINC000103270994	562822979	/nfs/dbraw/zinc/82/29/79/562822979.db2.gz	IHUHIFKVCBIAMM-QDSRYJPQSA-N	-2	1	525.535	1.911	1	0		KDAFML
CC(C)(NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NCCCC[C@H](NC(=O)CC([O-])(C(F)(F)F)C(F)(F)F)C(=O)[O-]	ZINC000148217557	562840608	/nfs/dbraw/zinc/84/06/08/562840608.db2.gz	SMJQLMKAMVRRHN-HNNXBMFYSA-N	-2	1	626.507	1.279	1	0		KDAFML
CCOC(=O)COC(=O)[N-]S(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c([O-])c3cccnc3n(CCC(C)C)c1=O)=N2	ZINC000150553412	562844648	/nfs/dbraw/zinc/84/46/48/562844648.db2.gz	SREIDFYOJGQUEB-UHFFFAOYSA-N	-2	1	636.665	1.464	1	0		KDAFML
CCCCc1ccc(Nc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O3)c(=O)[nH]2)cc1	ZINC000169319667	562856246	/nfs/dbraw/zinc/85/62/46/562856246.db2.gz	KFOQRLJVFKLMCQ-HZMVEIRTSA-N	-3	1	639.388	1.268	1	0		KDAFML
CCCCc1ccc(Nc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O3)c(=O)[nH]2)cc1	ZINC000169319667	562856245	/nfs/dbraw/zinc/85/62/45/562856245.db2.gz	KFOQRLJVFKLMCQ-HZMVEIRTSA-N	-3	1	639.388	1.268	1	0		KDAFML
CN(CCCCN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O)C(=O)CCCCCNC(=O)OCc1ccccc1	ZINC000169323824	562857155	/nfs/dbraw/zinc/85/71/55/562857155.db2.gz	UKIKYBAPJIVAIL-QTWDEJAXSA-N	-3	1	853.653	1.950	1	0		KDAFML
CN(CCCCN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O)C(=O)CCCCCNC(=O)OCc1ccccc1	ZINC000169323824	562857154	/nfs/dbraw/zinc/85/71/54/562857154.db2.gz	UKIKYBAPJIVAIL-QTWDEJAXSA-N	-3	1	853.653	1.950	1	0		KDAFML
O=[P@@]([O-])(O)O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N(Cc2ccccc2)Cc2ccccc2)[C@H](O)[C@@H]1O	ZINC000299831480	562885630	/nfs/dbraw/zinc/88/56/30/562885630.db2.gz	BXMQTRMVBJJQCN-UMCMBGNQSA-N	-3	1	687.432	1.996	1	0		KDAFML
O=[P@@]([O-])(OC[C@H]1O[C@@H](n2cnc3c2ncnc3N(Cc2ccccc2)Cc2ccccc2)[C@H](O)[C@@H]1O)O[P@@](=O)([O-])O[P@@](=O)([O-])O	ZINC000299831480	562885629	/nfs/dbraw/zinc/88/56/29/562885629.db2.gz	BXMQTRMVBJJQCN-UMCMBGNQSA-N	-3	1	687.432	1.996	1	0		KDAFML
CCCCCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])C[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000299834709	562886554	/nfs/dbraw/zinc/88/65/54/562886554.db2.gz	SKNBRDIKQPUDKK-XNIJJKJLSA-N	-3	1	621.439	1.154	1	0		KDAFML
COc1ncc(-c2ccc3nc(=NC(=O)NCCN4CCN(C)CC4)[n-]n3c2)cc1[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000473107401	562898302	/nfs/dbraw/zinc/89/83/02/562898302.db2.gz	ITSUIVIXCNLTDI-UHFFFAOYSA-N	-2	1	583.650	1.531	1	0		KDAFML
Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H](c3cccc(Oc4ccccc4)c3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	ZINC000473152848	562901874	/nfs/dbraw/zinc/90/18/74/562901874.db2.gz	WBAJBCBDTRWMDH-GHRYLNIYSA-N	-3	1	585.399	1.490	1	0		KDAFML
Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H](c3cccc(Oc4ccccc4)c3)[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000473152848	562901873	/nfs/dbraw/zinc/90/18/73/562901873.db2.gz	WBAJBCBDTRWMDH-GHRYLNIYSA-N	-2	1	585.399	1.490	1	0		KDAFML
Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[C@H](c3cccc(Oc4ccccc4)c3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	ZINC000473152849	562901861	/nfs/dbraw/zinc/90/18/61/562901861.db2.gz	WBAJBCBDTRWMDH-MLZLACJZSA-N	-3	1	585.399	1.490	1	0		KDAFML
Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[C@H](c3cccc(Oc4ccccc4)c3)[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000473152849	562901860	/nfs/dbraw/zinc/90/18/60/562901860.db2.gz	WBAJBCBDTRWMDH-MLZLACJZSA-N	-2	1	585.399	1.490	1	0		KDAFML
CC(=O)N[C@@H](CSC(=S)[N-]C[C@H]1CCC[C@H](CNC(=S)SC[C@H](NC(C)=O)C(=O)[O-])C1)C(=O)[O-]	ZINC000653762785	562911437	/nfs/dbraw/zinc/91/14/37/562911437.db2.gz	KMYQMHQDPSVNFO-VGWMRTNUSA-N	-3	1	552.766	1.187	1	0		KDAFML
CC(=O)N[C@@H](CSC(=S)[N-]C[C@@H]1CCC[C@@H](CNC(=S)SC[C@H](NC(C)=O)C(=O)[O-])C1)C(=O)[O-]	ZINC000653762786	562911464	/nfs/dbraw/zinc/91/14/64/562911464.db2.gz	KMYQMHQDPSVNFO-WCVJEAGWSA-N	-3	1	552.766	1.187	1	0		KDAFML
CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC(Br)(Br)[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000653822663	562914179	/nfs/dbraw/zinc/91/41/79/562914179.db2.gz	OAUMRZOVIVFRQJ-IDTAVKCVSA-N	-3	1	735.109	1.121	1	0		KDAFML
CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC(Br)(Br)[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000653822663	562914178	/nfs/dbraw/zinc/91/41/78/562914178.db2.gz	OAUMRZOVIVFRQJ-IDTAVKCVSA-N	-3	1	735.109	1.121	1	0		KDAFML
CC(C)C[C@@H](C(=O)[O-])n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](CCC(=O)[O-])C(=O)[O-])nn3)c2)nn1	ZINC000017307019	561754578	/nfs/dbraw/zinc/75/45/78/561754578.db2.gz	HRHLTMHTACCTST-VXKWHMMOSA-N	-3	1	568.591	1.411	3	0		KDAFML