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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
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
IW8
IW8
Name:1-[(1-acetyl-5-bromo-1H-indol-6-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-4-carboxamide
Formula:C25 H28 Br N3 O4 S
SMILES:O=S(=O)(c2cc1n(C(=O)C)ccc1cc2Br)N4CCC(C(=O)N(c3cc(ccc3)C)CC)CC4
InChi:InChI=1S/C25H28BrN3O4S/c1-4-28(21-7-5-6-17(2)14-21)25(31)19-8-11-27(12-9-19)34(32,33)24-16-23-20(15-22(24)26)10-13-29(23)18(3)30/h5-7,10,13-16,19H,4,8-9,11-12H2,1-3H3
Definition date:2014-06-17
Last modified:2015-05-15
Release date:2015-05-20
Identifier:1-[(1-acetyl-5-bromo-1H-indol-6-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-4-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
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)
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
355
355
Name:trans-N-benzyl-4-({1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl}methyl)cyclohexanecarboxamide
Formula:C33 H33 N5 O4
SMILES:O=C(NCc1ccccc1)C2CCC(CC2)CN4C(=O)c3c(cccc3)N(C4=O)CC=5N=C6C=CC=C(N6C(=O)C=5)C
InChi:InChI=1S/C33H33N5O4/c1-22-8-7-13-29-35-26(18-30(39)38(22)29)21-36-28-12-6-5-11-27(28)32(41)37(33(36)42)20-24-14-16-25(17-15-24)31(40)34-19-23-9-3-2-4-10-23/h2-13,18,24-25H,14-17,19-21H2,1H3,(H,34,40)/t24-,25-
Definition date:2014-06-18
Last modified:2015-05-15
Release date:2015-05-20
Identifier:trans-N-benzyl-4-({1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl}methyl)cyclohexanecarboxamide
3B1
3B1
Name:(2R)-morpholin-4-yl(phenyl)ethanenitrile
Formula:C12 H14 N2 O
SMILES:N#CC(c1ccccc1)N2CCOCC2
InChi:InChI=1S/C12H14N2O/c13-10-12(11-4-2-1-3-5-11)14-6-8-15-9-7-14/h1-5,12H,6-9H2/t12-/m0/s1
Definition date:2014-07-16
Last modified:2015-05-15
Release date:2015-05-20
Identifier:(2R)-morpholin-4-yl(phenyl)ethanenitrile
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
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
4LN
4LN
Name:N-[(2R)-10-hydroxy-2,7-dimethyl-1,2,3,4-tetrahydropyrido[1,2-b]indazol-2-yl]-4-(4H-1,2,4-triazol-4-yl)benzamide
Formula:C22 H22 N6 O2
SMILES:O=C(NC2(Cc1c3n(nc1CC2)c(ccc3O)C)C)c5ccc(n4cnnc4)cc5
InChi:InChI=1S/C22H22N6O2/c1-14-3-8-19(29)20-17-11-22(2,10-9-18(17)26-28(14)20)25-21(30)15-4-6-16(7-5-15)27-12-23-24-13-27/h3-8,12-13,29H,9-11H2,1-2H3,(H,25,30)/t22-/m1/s1
Definition date:2015-04-10
Last modified:2015-05-15
Release date:2015-05-20
Identifier:N-[(2R)-10-hydroxy-2,7-dimethyl-1,2,3,4-tetrahydropyrido[1,2-b]indazol-2-yl]-4-(4H-1,2,4-triazol-4-yl)benzamide
4GD
4GD
Name:N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C17 H14 N6 O
SMILES:N(c1n(nc(c1)C)c2ccccc2)C(=O)c3cnn4c3nccc4
InChi:InChI=1S/C17H14N6O/c1-12-10-15(23(21-12)13-6-3-2-4-7-13)20-17(24)14-11-19-22-9-5-8-18-16(14)22/h2-11H,1H3,(H,20,24)
Definition date:2015-03-17
Last modified:2015-05-15
Release date:2015-05-20
Identifier:N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
4GF
4GF
Name:N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C27 H30 F N7 O
SMILES:N(c1n(nc(c1)C2CCN(C(C)C)CC2)c3c(F)cc(cc3)C4CC4)C(=O)c5cnn6c5nccc6
InChi:InChI=1S/C27H30FN7O/c1-17(2)33-12-8-19(9-13-33)23-15-25(31-27(36)21-16-30-34-11-3-10-29-26(21)34)35(32-23)24-7-6-20(14-22(24)28)18-4-5-18/h3,6-7,10-11,14-19H,4-5,8-9,12-13H2,1-2H3,(H,31,36)
Definition date:2015-03-17
Last modified:2015-05-15
Release date:2015-05-20
Identifier:N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
4GQ
4GQ
Name:N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[(2R)-2-hydroxy-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide
Formula:C29 H38 Cl2 N4 O4
SMILES:c1c4c(c(cc1)C(CNCCN(C2CCCCC2)C(CCNCCc3cc(c(cc3)Cl)Cl)=O)O)OCC(=O)N4
InChi:InChI=1S/C29H38Cl2N4O4/c30-23-10-9-20(17-24(23)31)11-13-32-14-12-28(38)35(21-5-2-1-3-6-21)16-15-33-18-26(36)22-7-4-8-25-29(22)39-19-27(37)34-25/h4,7-10,17,21,26,32-33,36H,1-3,5-6,11-16,18-19H2,(H,34,37)/t26-/m0/s1
Definition date:2015-03-17
Last modified:2015-05-15
Release date:2015-05-20
Identifier:N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[(2R)-2-hydroxy-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide
4K6
4K6
Name:N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
Formula:C20 H20 N6 O
SMILES:O=C(c1ccc(cc1)n2cnnc2)NCCc3nc4c(n3)cc(c(c4)C)C
InChi:InChI=1S/C20H20N6O/c1-13-9-17-18(10-14(13)2)25-19(24-17)7-8-21-20(27)15-3-5-16(6-4-15)26-11-22-23-12-26/h3-6,9-12H,7-8H2,1-2H3,(H,21,27)(H,24,25)
Definition date:2015-03-26
Last modified:2015-05-15
Release date:2015-05-20
Identifier:N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
4L2
4L2
Name:1,4-dimethyl-7-(2-oxopiperidin-1-yl)quinolin-2(1H)-one
Formula:C16 H18 N2 O2
SMILES:O=C1CCCCN1c3cc2N(C)C(=O)C=C(C)c2cc3
InChi:InChI=1S/C16H18N2O2/c1-11-9-16(20)17(2)14-10-12(6-7-13(11)14)18-8-4-3-5-15(18)19/h6-7,9-10H,3-5,8H2,1-2H3
Definition date:2015-04-05
Last modified:2015-05-15
Release date:2015-05-20
Identifier:1,4-dimethyl-7-(2-oxopiperidin-1-yl)quinolin-2(1H)-one
4L3
4L3
Name:tert-butyl [(2R,3S)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate
Formula:C27 H31 N3 O4
SMILES:CC1=CC(=O)N(C)c2c1ccc(c2)N3C(=O)CCC(C3c4ccccc4)NC(=O)OC(C)(C)C
InChi:InChI=1S/C27H31N3O4/c1-17-15-24(32)29(5)22-16-19(11-12-20(17)22)30-23(31)14-13-21(28-26(33)34-27(2,3)4)25(30)18-9-7-6-8-10-18/h6-12,15-16,21,25H,13-14H2,1-5H3,(H,28,33)/t21-,25+/m0/s1
Definition date:2015-04-05
Last modified:2015-05-15
Release date:2015-05-20
Identifier:tert-butyl [(2R,3S)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate
2F7
2F7
Name:N-(4-fluorobenzoyl)-L-alloisoleucyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine
Formula:C21 H29 F N3 O11 P
SMILES:O=C(c1ccc(F)cc1)NC(C(=O)NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(=O)O)C(C)CC
InChi:InChI=1S/C21H29FN3O11P/c1-3-11(2)17(24-18(28)12-4-6-13(22)7-5-12)19(29)23-15(21(32)33)10-36-37(34,35)25-14(20(30)31)8-9-16(26)27/h4-7,11,14-15,17H,3,8-10H2,1-2H3,(H,23,29)(H,24,28)(H,26,27)(H,30,31)(H,32,33)(H2,25,34,35)/t11-,14+,15+,17+/m1/s1
Definition date:2014-03-21
Last modified:2015-05-15
Release date:2015-05-20
Identifier:N-(4-fluorobenzoyl)-L-alloisoleucyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine
2F9
2F9
Name:N-(4-fluorobenzoyl)-L-valyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine
Formula:C20 H27 F N3 O11 P
SMILES:O=C(c1ccc(F)cc1)NC(C(=O)NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(=O)O)C(C)C
InChi:InChI=1S/C20H27FN3O11P/c1-10(2)16(23-17(27)11-3-5-12(21)6-4-11)18(28)22-14(20(31)32)9-35-36(33,34)24-13(19(29)30)7-8-15(25)26/h3-6,10,13-14,16H,7-9H2,1-2H3,(H,22,28)(H,23,27)(H,25,26)(H,29,30)(H,31,32)(H2,24,33,34)/t13-,14-,16-/m0/s1
Definition date:2014-03-21
Last modified:2015-05-15
Release date:2015-05-20
Identifier:N-(4-fluorobenzoyl)-L-valyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine

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数据于2024-10-09公开中

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