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2P5
2P5
Name:4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide
Formula:C34 H35 N7 O3
SMILES:O=C(c5ccc(Nc2nc(nc1ncnc12)c4cccc(NC(=O)c3ccc(cc3)C(C)(C)C)c4C)cc5)N6CCOCC6
InChi:InChI=1S/C34H35N7O3/c1-21-26(6-5-7-27(21)38-32(42)22-8-12-24(13-9-22)34(2,3)4)29-39-30-28(35-20-36-30)31(40-29)37-25-14-10-23(11-15-25)33(43)41-16-18-44-19-17-41/h5-15,20H,16-19H2,1-4H3,(H,38,42)(H2,35,36,37,39,40)
Definition date:2013-12-23
Last modified:2014-03-28
Release date:2014-04-02
Identifier:4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide
2QL
2QL
Name:(11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol
Formula:C24 H18 O3
SMILES:OC6c3c(c2c1ccccc1c5c4c2c(c3)ccc4ccc5)CC(O)C6O
InChi:InChI=1S/C24H18O3/c25-19-11-17-18(23(26)24(19)27)10-13-9-8-12-4-3-7-15-14-5-1-2-6-16(14)22(17)21(13)20(12)15/h1-10,19,23-27H,11H2/t19-,23-,24-/m1/s1
Definition date:2014-01-09
Last modified:2014-03-28
Release date:2014-04-02
Identifier:(11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol
1AY
1AY
Name:(1R)-N~2~-[5-chloro-2-(5-chloropyridin-2-yl)-6-methylpyrimidin-4-yl]-1-phenyl-N~1~-(4-phenylbutyl)ethane-1,2-diamine
Formula:C28 H29 Cl2 N5
SMILES:Clc4cnc(c1nc(c(Cl)c(n1)NCC(c2ccccc2)NCCCCc3ccccc3)C)cc4
InChi:InChI=1S/C28H29Cl2N5/c1-20-26(30)28(35-27(34-20)24-16-15-23(29)18-32-24)33-19-25(22-13-6-3-7-14-22)31-17-9-8-12-21-10-4-2-5-11-21/h2-7,10-11,13-16,18,25,31H,8-9,12,17,19H2,1H3,(H,33,34,35)/t25-/m0/s1
Definition date:2012-11-16
Last modified:2014-03-26
Release date:2013-04-03
Identifier:(1R)-N~2~-[5-chloro-2-(5-chloropyridin-2-yl)-6-methylpyrimidin-4-yl]-1-phenyl-N~1~-(4-phenylbutyl)ethane-1,2-diamine
YLC
YLC
Name:5'-O-[({(2R)-2-amino-6-[(2E)-but-2-enoylamino]hexanoyl}oxy)phosphinato]adenosine
Formula:C20 H30 N7 O9 P
SMILES:O=C(/C=C/C)NCCCCC(N)C(=O)OP([O-])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C20H30N7O9P/c1-2-5-13(28)23-7-4-3-6-11(21)20(31)36-37(32,33)34-8-12-15(29)16(30)19(35-12)27-10-26-14-17(22)24-9-25-18(14)27/h2,5,9-12,15-16,19,29-30H,3-4,6-8,21H2,1H3,(H,23,28)(H,32,33)(H2,22,24,25)/p-1/b5-2+/t11-,12-,15-,16-,19-/m1/s1
Definition date:2013-11-28
Last modified:2014-03-21
Release date:2014-03-26
Identifier:5'-O-[({(2R)-2-amino-6-[(2E)-but-2-enoylamino]hexanoyl}oxy)phosphinato]adenosine
P00
P00
Name:(2S)-2-azanyl-4-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxy-butanoic acid
Formula:C12 H18 N3 O8 P
SMILES:Cc1ncc(CO[P](O)(O)=O)c(C=NOCC[CH](N)C(O)=O)c1O
InChi:InChI=1S/C12H18N3O8P/c1-7-11(16)9(5-15-22-3-2-10(13)12(17)18)8(4-14-7)6-23-24(19,20)21/h4-5,10,16H,2-3,6,13H2,1H3,(H,17,18)(H2,19,20,21)/b15-5+/t10-/m0/s1
Definition date:2013-03-06
Last modified:2014-03-21
Release date:2014-03-26
Identifier:(2S)-2-azanyl-4-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxy-butanoic acid
1PF
1PF
Name:4-(cyclohexylmethoxy)-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-2H-indazole
Formula:C26 H33 N3 O2
SMILES:O(c4ccc(c2c3c(OCC1CCCCC1)cccc3nn2)cc4)C5CCN(C)CC5
InChi:InChI=1S/C26H33N3O2/c1-29-16-14-22(15-17-29)31-21-12-10-20(11-13-21)26-25-23(27-28-26)8-5-9-24(25)30-18-19-6-3-2-4-7-19/h5,8-13,19,22H,2-4,6-7,14-18H2,1H3,(H,27,28)
Definition date:2013-04-20
Last modified:2014-03-21
Release date:2014-03-26
Identifier:4-(cyclohexylmethoxy)-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-2H-indazole
1PH
1PH
Name:2-phenyl-N-[3-(3-sulfamoylphenyl)-2H-indazol-5-yl]acetamide
Formula:C21 H18 N4 O3 S
SMILES:O=S(=O)(N)c4cccc(c1c2cc(ccc2nn1)NC(=O)Cc3ccccc3)c4
InChi:InChI=1S/C21H18N4O3S/c22-29(27,28)17-8-4-7-15(12-17)21-18-13-16(9-10-19(18)24-25-21)23-20(26)11-14-5-2-1-3-6-14/h1-10,12-13H,11H2,(H,23,26)(H,24,25)(H2,22,27,28)
Definition date:2013-04-20
Last modified:2014-03-21
Release date:2014-03-26
Identifier:2-phenyl-N-[3-(3-sulfamoylphenyl)-2H-indazol-5-yl]acetamide
1RR
1RR
Name:N-(tert-butylcarbamoyl)-3-methyl-L-valyl-(4R)-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide
Formula:C38 H47 N5 O7
SMILES:O=C(N5C(C(=O)NC1(C(=O)O)CC1/C=C)CC(Oc3c4ccc(OC)cc4nc(c2ccccc2)c3)C5)C(NC(=O)NC(C)(C)C)C(C)(C)C
InChi:InChI=1S/C38H47N5O7/c1-9-23-20-38(23,34(46)47)41-32(44)29-18-25(21-43(29)33(45)31(36(2,3)4)40-35(48)42-37(5,6)7)50-30-19-27(22-13-11-10-12-14-22)39-28-17-24(49-8)15-16-26(28)30/h9-17,19,23,25,29,31H,1,18,20-21H2,2-8H3,(H,41,44)(H,46,47)(H2,40,42,48)/t23-,25-,29+,31-,38-/m1/s1
Definition date:2013-05-09
Last modified:2014-03-21
Release date:2014-03-26
Identifier:N-(tert-butylcarbamoyl)-3-methyl-L-valyl-(4R)-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide
1KG
1KG
Name:(3beta,9beta,22R,25R)-3-hydroxyfurost-5-en-27-yl propanoate
Formula:C30 H48 O4
SMILES:O=C(OCC(C)CCC5OC4C(C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)C4)C)C5C)CC
InChi:InChI=1S/C30H48O4/c1-6-27(32)33-17-18(2)7-10-25-19(3)28-26(34-25)16-24-22-9-8-20-15-21(31)11-13-29(20,4)23(22)12-14-30(24,28)5/h8,18-19,21-26,28,31H,6-7,9-17H2,1-5H3/t18-,19-,21+,22-,23+,24+,25-,26+,28+,29+,30+/m1/s1
Definition date:2013-03-05
Last modified:2014-03-21
Release date:2014-03-26
Identifier:(3beta,9beta,22R,25R)-3-hydroxyfurost-5-en-27-yl propanoate
9FL
9FL
Name:9H-fluorene
Formula:C13 H10
SMILES:c1cccc3c1c2c(cccc2)C3
InChi:InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2
Definition date:2013-10-31
Last modified:2014-03-21
Release date:2014-03-26
Identifier:9H-fluorene
2KG
2KG
Name:(4S)-4-(2-methoxyphenyl)-3,3-dimethyl-1-[3-(methylsulfonyl)phenyl]azetidin-2-one
Formula:C19 H21 N O4 S
SMILES:O=S(=O)(c1cccc(c1)N3C(=O)C(C3c2ccccc2OC)(C)C)C
InChi:InChI=1S/C19H21NO4S/c1-19(2)17(15-10-5-6-11-16(15)24-3)20(18(19)21)13-8-7-9-14(12-13)25(4,22)23/h5-12,17H,1-4H3/t17-/m0/s1
Definition date:2013-11-18
Last modified:2014-03-21
Release date:2014-03-26
Identifier:(4S)-4-(2-methoxyphenyl)-3,3-dimethyl-1-[3-(methylsulfonyl)phenyl]azetidin-2-one
2R8
2R8
Name:N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide
Formula:C35 H47 N5 O9 S
SMILES:O=C(N5C(C(=O)NC2(C(=O)NS(=O)(=O)C1CC1)CC2/C=C)CC(Oc3nccc4c3ccc(OC)c4)C5)C(NC(=O)OC(C)(C)C)C(C)(C)C
InChi:InChI=1S/C35H47N5O9S/c1-9-21-18-35(21,31(43)39-50(45,46)24-11-12-24)38-28(41)26-17-23(48-29-25-13-10-22(47-8)16-20(25)14-15-36-29)19-40(26)30(42)27(33(2,3)4)37-32(44)49-34(5,6)7/h9-10,13-16,21,23-24,26-27H,1,11-12,17-19H2,2-8H3,(H,37,44)(H,38,41)(H,39,43)/t21-,23-,26+,27-,35-/m1/s1
Definition date:2014-01-10
Last modified:2014-03-21
Release date:2014-03-26
Identifier:N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide
HNN
HNN
Name:PORPHYCENE CONTAINING MN
Formula:C34 H36 Mn N4 O4
SMILES:O=C(O)CCC=7C1=C3C(=C(C=2C=Cc6c(c(c5C8=[N+]4C(=CC=C(N1[Mn]4([N+]=23)n56)C=7C)C(=C8C)CC)C)CC)C)CCC(=O)O
InChi:InChI=1S/C34H38N4O4.Mn/c1-7-21-19(5)31-32-20(6)22(8-2)28(38-32)14-12-26-18(4)24(10-16-30(41)42)34(36-26)33-23(9-15-29(39)40)17(3)25(35-33)11-13-27(21)37-31
Definition date:2013-09-27
Last modified:2014-03-21
Release date:2014-03-26
Identifier:{3,3'-[9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1~2,5~.1~8,11~.1~12,15~]tetracosa-1,3,5(24),6,8,10,12(22),13,15,17,19-undecaene-3,20-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}manganese(2+)
HRU
HRU
Name:(ethane-1,2-diamine-kappa~2~N,N')[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)cyclohexane-1,2,3,4,5,6-hexayl]ruthenium
Formula:C12 H22 N2 Ru
SMILES:C7[NH2+][Ru]65432(C1C6C5(C4C3C12C(C)C)C)[NH2+]C7
InChi:InChI=1S/C10H14.C2H8N2.Ru/c1-8(2)10-6-4-9(3)5-7-10
Definition date:2013-06-03
Last modified:2014-03-21
Release date:2014-03-26
Identifier:(ethane-1,2-diamine-kappa~2~N,N')[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)cyclohexane-1,2,3,4,5,6-hexayl]ruthenium
AZJ
AZJ
Name:ethyl 6-{4-[(benzylsulfonyl)carbamoyl]piperidin-1-yl}-5-cyano-2-methylpyridine-3-carboxylate
Formula:C23 H26 N4 O5 S
SMILES:O=S(=O)(NC(=O)C2CCN(c1nc(c(C(=O)OCC)cc1C#N)C)CC2)Cc3ccccc3
InChi:InChI=1S/C23H26N4O5S/c1-3-32-23(29)20-13-19(14-24)21(25-16(20)2)27-11-9-18(10-12-27)22(28)26-33(30,31)15-17-7-5-4-6-8-17/h4-8,13,18H,3,9-12,15H2,1-2H3,(H,26,28)
Definition date:2013-12-04
Last modified:2014-03-21
Release date:2014-03-26
Identifier:ethyl 6-{4-[(benzylsulfonyl)carbamoyl]piperidin-1-yl}-5-cyano-2-methylpyridine-3-carboxylate
JS3
JS3
Name:2-chloro-4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide
Formula:C15 H11 Cl N2 O S
SMILES:O=C(c1sc(Cl)nc1C)Nc3cc2ccccc2cc3
InChi:InChI=1S/C15H11ClN2OS/c1-9-13(20-15(16)17-9)14(19)18-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H,18,19)
Definition date:2013-04-08
Last modified:2014-03-21
Release date:2014-03-26
Identifier:2-chloro-4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide
JTS
JTS
Name:4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide
Formula:C15 H12 N2 O S
SMILES:O=C(Nc2cc1ccccc1cc2)c3scnc3C
InChi:InChI=1S/C15H12N2OS/c1-10-14(19-9-16-10)15(18)17-13-7-6-11-4-2-3-5-12(11)8-13/h2-9H,1H3,(H,17,18)
Definition date:2013-04-02
Last modified:2014-03-21
Release date:2014-03-26
Identifier:4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide
JTT
JTT
Name:2,4-dimethyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide
Formula:C16 H14 N2 O S
SMILES:O=C(c1sc(nc1C)C)Nc3cc2ccccc2cc3
InChi:InChI=1S/C16H14N2OS/c1-10-15(20-11(2)17-10)16(19)18-14-8-7-12-5-3-4-6-13(12)9-14/h3-9H,1-2H3,(H,18,19)
Definition date:2013-04-02
Last modified:2014-03-21
Release date:2014-03-26
Identifier:2,4-dimethyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide
JTU
JTU
Name:6-bromo-2-{4-[(2R)-butan-2-yl]phenyl}-3-methylquinoline-4-carboxylic acid
Formula:C21 H20 Br N O2
SMILES:O=C(O)c1c3cc(Br)ccc3nc(c1C)c2ccc(cc2)C(C)CC
InChi:InChI=1S/C21H20BrNO2/c1-4-12(2)14-5-7-15(8-6-14)20-13(3)19(21(24)25)17-11-16(22)9-10-18(17)23-20/h5-12H,4H2,1-3H3,(H,24,25)/t12-/m1/s1
Definition date:2013-04-02
Last modified:2014-03-21
Release date:2014-03-26
Identifier:6-bromo-2-{4-[(2R)-butan-2-yl]phenyl}-3-methylquinoline-4-carboxylic acid
V68
V68
Name:1-[(1-methylpiperidin-4-yl)methyl]-3-[6-(2-methylpropoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C26 H32 N6 O
SMILES:n1c(c2c(nc1)n(nc2c4cc3ccc(OCC(C)C)cc3cc4)CC5CCN(C)CC5)N
InChi:InChI=1S/C26H32N6O/c1-17(2)15-33-22-7-6-19-12-21(5-4-20(19)13-22)24-23-25(27)28-16-29-26(23)32(30-24)14-18-8-10-31(3)11-9-18/h4-7,12-13,16-18H,8-11,14-15H2,1-3H3,(H2,27,28,29)
Definition date:2013-03-04
Last modified:2014-03-18
Release date:2014-03-19
Identifier:1-[(1-methylpiperidin-4-yl)methyl]-3-[6-(2-methylpropoxy)naphthalen-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
UW1
UW1
Name:5-amino-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)-1H-pyrazole-4-carboxamide
Formula:C19 H23 N5 O2
SMILES:O=C(c3c(N)n(nc3c1cnc2c(c1)ccc(OCC)c2)C(C)(C)C)N
InChi:InChI=1S/C19H23N5O2/c1-5-26-13-7-6-11-8-12(10-22-14(11)9-13)16-15(18(21)25)17(20)24(23-16)19(2,3)4/h6-10H,5,20H2,1-4H3,(H2,21,25)
Definition date:2014-01-30
Last modified:2014-03-14
Release date:2014-03-19
Identifier:5-amino-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)-1H-pyrazole-4-carboxamide
YLA
YLA
Name: (S)-2-amino-6-(((prop-2-yn-1-yloxy)carbonyl)amino)hexanoic (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphoric)anhydride
Formula:C20 H28 N7 O10 P
SMILES:O=C(OCC#C)NCCCCC(N)C(=O)OP([O-])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C20H28N7O10P/c1-2-7-34-20(31)23-6-4-3-5-11(21)19(30)37-38(32,33)35-8-12-14(28)15(29)18(36-12)27-10-26-13-16(22)24-9-25-17(13)27/h1,9-12,14-15,18,28-29H,3-8,21H2,(H,23,31)(H,32,33)(H2,22,24,25)/p-1/t11-,12-,14-,15-,18-/m1/s1
Definition date:2013-11-28
Last modified:2014-03-14
Release date:2014-03-19
Identifier:5'-O-({[(2R)-2-amino-6-{[(prop-2-yn-1-yloxy)carbonyl]amino}hexanoyl]oxy}phosphinato)adenosine
YLB
YLB
Name:5'-O-({[(2R)-2-amino-6-(butanoylamino)hexanoyl]oxy}phosphinato)adenosine
Formula:C20 H32 N7 O9 P
SMILES:O=C(NCCCCC(N)C(=O)OP([O-])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCC
InChi:InChI=1S/C20H32N7O9P/c1-2-5-13(28)23-7-4-3-6-11(21)20(31)36-37(32,33)34-8-12-15(29)16(30)19(35-12)27-10-26-14-17(22)24-9-25-18(14)27/h9-12,15-16,19,29-30H,2-8,21H2,1H3,(H,23,28)(H,32,33)(H2,22,24,25)/p-1/t11-,12-,15-,16-,19-/m1/s1
Definition date:2013-11-28
Last modified:2014-03-14
Release date:2014-03-19
Identifier:5'-O-({[(2R)-2-amino-6-(butanoylamino)hexanoyl]oxy}phosphinato)adenosine
YLP
YLP
Name:(S)-2-amino-6-propionamidohexanoic(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphoric) anhydride
Formula:C19 H30 N7 O9 P
SMILES:O=C(NCCCCC(N)C(=O)OP([O-])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CC
InChi:InChI=1S/C19H30N7O9P/c1-2-12(27)22-6-4-3-5-10(20)19(30)35-36(31,32)33-7-11-14(28)15(29)18(34-11)26-9-25-13-16(21)23-8-24-17(13)26/h8-11,14-15,18,28-29H,2-7,20H2,1H3,(H,22,27)(H,31,32)(H2,21,23,24)/p-1/t10-,11+,14+,15+,18+/m0/s1
Definition date:2013-11-28
Last modified:2014-03-14
Release date:2014-03-19
Identifier:5'-O-({[(2S)-2-amino-6-(propanoylamino)hexanoyl]oxy}phosphinato)adenosine
N4A
N4A
Name:4,4'-[{3-[(naphthalen-2-ylsulfonyl)amino]pyridine-2,6-diyl}bis(oxy)]dibenzenecarboximidamide
Formula:C29 H24 N6 O4 S
SMILES:O=S(=O)(c2cc1ccccc1cc2)Nc5ccc(Oc3ccc(C(=[N@H])N)cc3)nc5Oc4ccc(C(=[N@H])N)cc4
InChi:InChI=1S/C29H24N6O4S/c30-27(31)19-5-10-22(11-6-19)38-26-16-15-25(29(34-26)39-23-12-7-20(8-13-23)28(32)33)35-40(36,37)24-14-9-18-3-1-2-4-21(18)17-24/h1-17,35H,(H3,30,31)(H3,32,33)
Definition date:2013-09-09
Last modified:2014-03-14
Release date:2014-03-19
Identifier:4,4'-[{3-[(naphthalen-2-ylsulfonyl)amino]pyridine-2,6-diyl}bis(oxy)]dibenzenecarboximidamide

223532

數據於2024-08-07公開中

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