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4GR
4GR
Name:methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate
Formula:C29 H24 Cl2 N8 O3
SMILES:C(=O)(C=Cc1c(ccc(c1)Cl)n2cnnn2)NC(c3nc(c(Cl)n3)c4ccc(cc4)NC(OC)=O)Cc5ccccc5
InChi:InChI=1S/C29H24Cl2N8O3/c1-42-29(41)33-22-11-7-19(8-12-22)26-27(31)36-28(35-26)23(15-18-5-3-2-4-6-18)34-25(40)14-9-20-16-21(30)10-13-24(20)39-17-32-37-38-39/h2-14,16-17,23H,15H2,1H3,(H,33,41)(H,34,40)(H,35,36)/b14-9+/t23-/m0/s1
Definition date:2015-03-18
Last modified:2015-05-22
Release date:2015-05-27
Identifier:methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate
4KF
4KF
Name:(2S,3S)-2-{(1R)-2-[(3,5-dimethoxybenzyl)amino]-1-hydroxy-2-oxoethyl}-3-methylpentanoic acid
Formula:C17 H25 N O6
SMILES:c1c(OC)cc(cc1CNC(C(C(C(=O)O)C(CC)C)O)=O)OC
InChi:InChI=1S/C17H25NO6/c1-5-10(2)14(17(21)22)15(19)16(20)18-9-11-6-12(23-3)8-13(7-11)24-4/h6-8,10,14-15,19H,5,9H2,1-4H3,(H,18,20)(H,21,22)/t10-,14-,15+/m0/s1
Definition date:2015-03-27
Last modified:2015-05-22
Release date:2015-05-27
Identifier:(2S,3S)-2-{(1R)-2-[(3,5-dimethoxybenzyl)amino]-1-hydroxy-2-oxoethyl}-3-methylpentanoic acid
4L5
4L5
Name:2-methoxy-4-[6-(propan-2-ylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
Formula:C17 H19 N5 O2
SMILES:c1(ccc(C(N)=O)c(c1)OC)c3n2c(ccc(n2)NC(C)C)nc3
InChi:InChI=1S/C17H19N5O2/c1-10(2)20-15-6-7-16-19-9-13(22(16)21-15)11-4-5-12(17(18)23)14(8-11)24-3/h4-10H,1-3H3,(H2,18,23)(H,20,21)
Definition date:2015-04-07
Last modified:2015-05-22
Release date:2015-05-27
Identifier:2-methoxy-4-[6-(propan-2-ylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
JPL
JPL
Name:5-(cyclohexylmethyl)-2-(2,4-dichlorophenoxy)phenol
Formula:C19 H20 Cl2 O2
SMILES:c3(O)c(Oc1c(Cl)cc(cc1)Cl)ccc(CC2CCCCC2)c3
InChi:InChI=1S/C19H20Cl2O2/c20-15-7-9-18(16(21)12-15)23-19-8-6-14(11-17(19)22)10-13-4-2-1-3-5-13/h6-9,11-13,22H,1-5,10H2
Definition date:2008-12-30
Last modified:2015-05-19
Identifier:5-(cyclohexylmethyl)-2-(2,4-dichlorophenoxy)phenol
XPY
XPY
Name:5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C18 H21 F3 N8 O
SMILES:FC(F)(F)c1nn(cc1NC(=O)c2c3nc(ccn3nc2)NC4CCCCC4N)C
InChi:InChI=1S/C18H21F3N8O/c1-28-9-13(15(27-28)18(19,20)21)25-17(30)10-8-23-29-7-6-14(26-16(10)29)24-12-5-3-2-4-11(12)22/h6-9,11-12H,2-5,22H2,1H3,(H,24,26)(H,25,30)/t11-,12+/m0/s1
Definition date:2015-02-17
Last modified:2015-05-15
Release date:2015-05-20
Identifier:5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
WHH
WHH
Name:4-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]benzoic acid
Formula:C26 H22 F N3 O6
SMILES:O=C(O)c1ccc(cc1)CCOc4c(F)ccc3N=C(C(=O)NCc2cccc(OC)c2)NC(=O)c34
InChi:InChI=1S/C26H22FN3O6/c1-35-18-4-2-3-16(13-18)14-28-25(32)23-29-20-10-9-19(27)22(21(20)24(31)30-23)36-12-11-15-5-7-17(8-6-15)26(33)34/h2-10,13H,11-12,14H2,1H3,(H,28,32)(H,33,34)(H,29,30,31)
Definition date:2013-01-22
Last modified:2015-05-15
Release date:2015-05-20
Identifier:4-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]benzoic acid
2UL
2UL
Name:3-[(2R)-2-{[(2R)-2-amino-2-phenylacetyl]amino}-2-(dihydroxyboranyl)ethyl]benzoic acid
Formula:C17 H19 B N2 O5
SMILES:O=C(O)c1cccc(c1)CC(B(O)O)NC(=O)C(N)c2ccccc2
InChi:InChI=1S/C17H19BN2O5/c19-15(12-6-2-1-3-7-12)16(21)20-14(18(24)25)10-11-5-4-8-13(9-11)17(22)23/h1-9,14-15,24-25H,10,19H2,(H,20,21)(H,22,23)/t14-,15+/m0/s1
Definition date:2014-02-10
Last modified:2015-05-15
Release date:2015-05-20
Identifier:3-[(2R)-2-{[(2R)-2-amino-2-phenylacetyl]amino}-2-(dihydroxyboranyl)ethyl]benzoic acid
2YV
2YV
Name:6-amino-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:C17 H16 N6 O
SMILES:O=C2c3cc1nc(nc1cc3N=C(N)N2)NCCc4ccccc4
InChi:InChI=1S/C17H16N6O/c18-16-20-12-9-14-13(8-11(12)15(24)23-16)21-17(22-14)19-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,19,21,22)(H3,18,20,23,24)
Definition date:2014-04-29
Last modified:2015-05-15
Release date:2015-05-20
Identifier:6-amino-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
2YW
2YW
Name:methyl 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoate
Formula:C19 H18 N6 O3
SMILES:O=C(OC)c1ccc(cc1)CCNc2nc4c(n2)cc3c(N=C(N)NC3=O)c4
InChi:InChI=1S/C19H18N6O3/c1-28-17(27)11-4-2-10(3-5-11)6-7-21-19-23-14-8-12-13(9-15(14)24-19)22-18(20)25-16(12)26/h2-5,8-9H,6-7H2,1H3,(H2,21,23,24)(H3,20,22,25,26)
Definition date:2014-04-29
Last modified:2015-05-15
Release date:2015-05-20
Identifier:methyl 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoate
2YX
2YX
Name:4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzonitrile
Formula:C18 H15 N7 O
SMILES:N#Cc1ccc(cc1)CCNc2nc4c(n2)cc3c(N=C(N)NC3=O)c4
InChi:InChI=1S/C18H15N7O/c19-9-11-3-1-10(2-4-11)5-6-21-18-23-14-7-12-13(8-15(14)24-18)22-17(20)25-16(12)26/h1-4,7-8H,5-6H2,(H2,21,23,24)(H3,20,22,25,26)
Definition date:2014-04-29
Last modified:2015-05-15
Release date:2015-05-20
Identifier:4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzonitrile
2YY
2YY
Name:4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoic acid
Formula:C18 H16 N6 O3
SMILES:O=C(O)c1ccc(cc1)CCNc2nc4c(n2)cc3c(N=C(N)NC3=O)c4
InChi:InChI=1S/C18H16N6O3/c19-17-21-12-8-14-13(7-11(12)15(25)24-17)22-18(23-14)20-6-5-9-1-3-10(4-2-9)16(26)27/h1-4,7-8H,5-6H2,(H,26,27)(H2,20,22,23)(H3,19,21,24,25)
Definition date:2014-04-29
Last modified:2015-05-15
Release date:2015-05-20
Identifier:4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoic acid
30U
30U
Name:4-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
Formula:C15 H14 N4 O4 S
SMILES:O=S(=O)(O)c1ccc(cc1)COc3c2c(nc(nc2N)N)ccc3
InChi:InChI=1S/C15H14N4O4S/c16-14-13-11(18-15(17)19-14)2-1-3-12(13)23-8-9-4-6-10(7-5-9)24(20,21)22/h1-7H,8H2,(H,20,21,22)(H4,16,17,18,19)
Definition date:2014-05-15
Last modified:2015-05-15
Release date:2015-05-20
Identifier:4-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
31G
31G
Name:3-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
Formula:C15 H14 N4 O4 S
SMILES:O=S(=O)(O)c1cccc(c1)COc3c2c(nc(nc2N)N)ccc3
InChi:InChI=1S/C15H14N4O4S/c16-14-13-11(18-15(17)19-14)5-2-6-12(13)23-8-9-3-1-4-10(7-9)24(20,21)22/h1-7H,8H2,(H,20,21,22)(H4,16,17,18,19)
Definition date:2014-05-16
Last modified:2015-05-15
Release date:2015-05-20
Identifier:3-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
MD9
MD9
Name:Magnesium deuteroporphyrin IX
Formula:C30 H28 Mg N4 O4
SMILES:O=C(O)CCC=1C2=Cc4c(c(c3C=C5C=C(C=6C=C7C=C(C8=CC(C=1C)=N2[Mg](n34)(N5=6)N78)C)C)C)CCC(=O)O
InChi:InChI=1S/C30H30N4O4.Mg/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20
Definition date:2015-01-29
Last modified:2015-05-15
Release date:2015-05-20
Identifier:[3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]magnesium
3X8
3X8
Name:biphenyl-4-yl alpha-D-mannopyranoside
Formula:C18 H20 O6
SMILES:O(c2ccc(c1ccccc1)cc2)C3OC(C(O)C(O)C3O)CO
InChi:InChI=1S/C18H20O6/c19-10-14-15(20)16(21)17(22)18(24-14)23-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-22H,10H2/t14-,15-,16+,17+,18+/m1/s1
Definition date:2014-12-04
Last modified:2015-05-15
Release date:2015-05-20
Identifier:biphenyl-4-yl alpha-D-mannopyranoside
3XJ
3XJ
Name:4-{[3-chloro-4-(alpha-D-mannopyranosyloxy)phenyl]carbamoyl}benzoic acid
Formula:C20 H20 Cl N O9
SMILES:O=C(O)c1ccc(cc1)C(=O)Nc3ccc(OC2OC(C(O)C(O)C2O)CO)c(Cl)c3
InChi:InChI=1S/C20H20ClNO9/c21-12-7-11(22-18(27)9-1-3-10(4-2-9)19(28)29)5-6-13(12)30-20-17(26)16(25)15(24)14(8-23)31-20/h1-7,14-17,20,23-26H,8H2,(H,22,27)(H,28,29)/t14-,15-,16+,17+,20+/m1/s1
Definition date:2014-12-06
Last modified:2015-05-15
Release date:2015-05-20
Identifier:4-{[3-chloro-4-(alpha-D-mannopyranosyloxy)phenyl]carbamoyl}benzoic acid
3XN
3XN
Name:4-(5-nitro-1H-indol-1-yl)phenyl alpha-D-mannopyranoside
Formula:C20 H20 N2 O8
SMILES:[O-][N+](=O)c1cc2c(cc1)n(cc2)c4ccc(OC3OC(C(O)C(O)C3O)CO)cc4
InChi:InChI=1S/C20H20N2O8/c23-10-16-17(24)18(25)19(26)20(30-16)29-14-4-1-12(2-5-14)21-8-7-11-9-13(22(27)28)3-6-15(11)21/h1-9,16-20,23-26H,10H2/t16-,17-,18+,19+,20+/m1/s1
Definition date:2014-12-06
Last modified:2015-05-15
Release date:2015-05-20
Identifier:4-(5-nitro-1H-indol-1-yl)phenyl alpha-D-mannopyranoside
3XO
3XO
Name:2-chloro-4-{[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}phenyl alpha-D-mannopyranoside
Formula:C21 H26 Cl N3 O8
SMILES:O=C2C(N1CCN(C)CC1)=C(C2=O)Nc4ccc(OC3OC(C(O)C(O)C3O)CO)c(Cl)c4
InChi:InChI=1S/C21H26ClN3O8/c1-24-4-6-25(7-5-24)15-14(17(28)18(15)29)23-10-2-3-12(11(22)8-10)32-21-20(31)19(30)16(27)13(9-26)33-21/h2-3,8,13,16,19-21,23,26-27,30-31H,4-7,9H2,1H3/t13-,16-,19+,20+,21+/m1/s1
Definition date:2014-12-06
Last modified:2015-05-15
Release date:2015-05-20
Identifier:2-chloro-4-{[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}phenyl alpha-D-mannopyranoside
41I
41I
Name:4-(4-chlorophenoxy)-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxamide
Formula:C17 H12 Cl N3 O3
SMILES:Clc3ccc(OC1=CC(=O)N(N=C1C(=O)N)c2ccccc2)cc3
InChi:InChI=1S/C17H12ClN3O3/c18-11-6-8-13(9-7-11)24-14-10-15(22)21(20-16(14)17(19)23)12-4-2-1-3-5-12/h1-10H,(H2,19,23)
Definition date:2014-04-29
Last modified:2015-05-15
Release date:2015-05-20
Identifier:4-(4-chlorophenoxy)-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxamide
45T
45T
Name:{[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)
Formula:C12 H21 N5 O9 P2
SMILES:O=P(O)(O)CCOCC(Cn2c1N=C(N)NC(c1nc2)=O)OCCP(O)(O)=O
InChi:InChI=1S/C12H21N5O9P2/c13-12-15-10-9(11(18)16-12)14-7-17(10)5-8(26-2-4-28(22,23)24)6-25-1-3-27(19,20)21/h7-8H,1-6H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m0/s1
Definition date:2015-03-17
Last modified:2015-05-15
Release date:2015-05-20
Identifier:{[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)
3K7
3K7
Name:6-chloro-3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine
Formula:C15 H15 Cl N4 O2
SMILES:Clc1nn2c(c(nc2c(c1)N)C)c3ccc(OC)c(OC)c3
InChi:InChI=1S/C15H15ClN4O2/c1-8-14(9-4-5-11(21-2)12(6-9)22-3)20-15(18-8)10(17)7-13(16)19-20/h4-7H,17H2,1-3H3
Definition date:2014-09-01
Last modified:2015-05-15
Release date:2015-05-20
Identifier:6-chloro-3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine
3QE
3QE
Name:{[(2R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)
Formula:C12 H21 N5 O9 P2
SMILES:O=P(O)(O)CCOCC(OCCP(=O)(O)O)Cn1c2N=C(NC(=O)c2nc1)N
InChi:InChI=1S/C12H21N5O9P2/c13-12-15-10-9(11(18)16-12)14-7-17(10)5-8(26-2-4-28(22,23)24)6-25-1-3-27(19,20)21/h7-8H,1-6H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m1/s1
Definition date:2014-10-07
Last modified:2015-05-15
Release date:2015-05-20
Identifier:{[(2R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)
3QF
3QF
Name:[2-([2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl]{2-[(2-oxoethyl)(2-phosphonoethyl)amino]ethyl}amino)ethyl]phosphonic acid
Formula:C15 H27 N7 O8 P2
SMILES:O=P(O)(O)CCN(CC=O)CCN(CCP(=O)(O)O)CCn1c2N=C(NC(=O)c2nc1)N
InChi:InChI=1S/C15H27N7O8P2/c16-15-18-13-12(14(24)19-15)17-11-22(13)4-3-20(6-9-31(25,26)27)1-2-21(5-8-23)7-10-32(28,29)30/h8,11H,1-7,9-10H2,(H2,25,26,27)(H2,28,29,30)(H3,16,18,19,24)
Definition date:2014-10-07
Last modified:2015-05-15
Release date:2015-05-20
Identifier:[2-([2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl]{2-[(2-oxoethyl)(2-phosphonoethyl)amino]ethyl}amino)ethyl]phosphonic acid
3QG
3QG
Name:[2-({2-[bis(2-phosphonoethyl)amino]ethyl}[2-(6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl]amino)ethyl]phosphonic acid
Formula:C15 H29 N6 O10 P3
SMILES:O=P(O)(O)CCN(CCP(=O)(O)O)CCN(CCP(=O)(O)O)CCn1c2NC=NC(=O)c2nc1
InChi:InChI=1S/C15H29N6O10P3/c22-15-13-14(16-11-17-15)21(12-18-13)4-3-19(5-8-32(23,24)25)1-2-20(6-9-33(26,27)28)7-10-34(29,30)31/h11-12H,1-10H2,(H,16,17,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)
Definition date:2014-10-07
Last modified:2015-05-15
Release date:2015-05-20
Identifier:[2-({2-[bis(2-phosphonoethyl)amino]ethyl}[2-(6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl]amino)ethyl]phosphonic acid
3U7
3U7
Name:4-{2,3-dichloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid
Formula:C16 H16 Cl2 N2 O4
SMILES:O=C(c1ccc(OCCCC(=O)O)c(Cl)c1Cl)CCc2nccn2
InChi:InChI=1S/C16H16Cl2N2O4/c17-15-10(11(21)4-6-13-19-7-8-20-13)3-5-12(16(15)18)24-9-1-2-14(22)23/h3,5,7-8H,1-2,4,6,9H2,(H,19,20)(H,22,23)
Definition date:2014-10-30
Last modified:2015-05-15
Release date:2015-05-20
Identifier:4-{2,3-dichloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid

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