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1KO
1KO
Name:2-(4-chlorophenyl)-8-[(3S)-piperidin-3-ylamino]imidazo[1,2-c]pyrimidine-5-carboxamide
Formula:C18 H19 Cl N6 O
SMILES:Clc4ccc(c1nc2c(cnc(C(=O)N)n2c1)NC3CCCNC3)cc4
InChi:InChI=1S/C18H19ClN6O/c19-12-5-3-11(4-6-12)15-10-25-17(24-15)14(9-22-18(25)16(20)26)23-13-2-1-7-21-8-13/h3-6,9-10,13,21,23H,1-2,7-8H2,(H2,20,26)/t13-/m0/s1
Definition date:2013-03-11
Last modified:2013-04-12
Release date:2013-04-17
Identifier:2-(4-chlorophenyl)-8-[(3S)-piperidin-3-ylamino]imidazo[1,2-c]pyrimidine-5-carboxamide
1KR
1KR
Name:benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate
Formula:C32 H43 N3 O6
SMILES:O=C(NC3CC3CC(NC(=O)C(NC(=O)OCc1ccccc1)C)CCc2ccccc2)C(O)C(C=O)C(C)CC
InChi:InChI=1S/C32H43N3O6/c1-4-21(2)27(19-36)29(37)31(39)35-28-18-25(28)17-26(16-15-23-11-7-5-8-12-23)34-30(38)22(3)33-32(40)41-20-24-13-9-6-10-14-24/h5-14,19,21-22,25-29,37H,4,15-18,20H2,1-3H3,(H,33,40)(H,34,38)(H,35,39)/t21-,22-,25+,26+,27-,28-,29+/m0/s1
Definition date:2013-03-12
Last modified:2013-04-12
Release date:2013-04-17
Identifier:benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate
1L8
1L8
Name:8-fluoro-N-{(2R)-1-oxo-1-(pyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
Formula:C23 H25 F4 N3 O3 S
SMILES:O=C(N1CCCC1)C(NS(=O)(=O)c2cc3c(c(F)c2)CNCC3)Cc4cccc(c4)C(F)(F)F
InChi:InChI=1S/C23H25F4N3O3S/c24-20-13-18(12-16-6-7-28-14-19(16)20)34(32,33)29-21(22(31)30-8-1-2-9-30)11-15-4-3-5-17(10-15)23(25,26)27/h3-5,10,12-13,21,28-29H,1-2,6-9,11,14H2/t21-/m1/s1
Definition date:2013-03-15
Last modified:2013-04-12
Release date:2013-04-17
Identifier:8-fluoro-N-{(2R)-1-oxo-1-(pyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
1MK
1MK
Name:chlorido(eta-6-p-cymene)(N-fluorophenyl-2-pyridinecarbothioamide)osmium(II)
Formula:C22 H23 Cl F N2 Os S
SMILES:Fc1ccc(cc1)NC(=S)c2n(cccc2)[Os]4(Cl)C=3(C=CC4(=CC=3)C(C)C)C
InChi:InChI=1S/C12H9FN2S.C10H14.ClH.Os/c13-9-4-6-10(7-5-9)15-12(16)11-3-1-2-8-14-11
Definition date:2013-04-01
Last modified:2013-04-12
Release date:2013-04-17
Identifier:chloro[N-(4-fluorophenyl)pyridine-2-carbothioamide-kappaN~1~][1-methyl-4-(propan-2-yl)benzene-kappa~2~C~1~,C~4~]osmium
1XX
1XX
Name:(2R)-4-hydroxy-2,5-dimethylfuran-3(2H)-one
Formula:C6 H8 O3
SMILES:O=C1C(O)=C(OC1C)C
InChi:InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3/t3-/m1/s1
Definition date:2012-12-20
Last modified:2013-04-12
Release date:2013-04-17
Identifier:(2R)-4-hydroxy-2,5-dimethylfuran-3(2H)-one
574
574
Name:[(3aS,4R,6R,6aR)-2-{2-[(1S)-2-amino-1-hydroxyethyl]phenyl}-6-(6-amino-9H-purin-9-yl)tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]methyl dihydrogen phosphite
Formula:C18 H22 B N6 O8 P
SMILES:O1B(OC4C1C(OC4n2c3ncnc(N)c3nc2)COP(O)O)c5ccccc5C(O)CN
InChi:InChI=1S/C18H22BN6O7P/c20-5-11(26)9-3-1-2-4-10(9)19-31-14-12(6-29-33(27)28)30-18(15(14)32-19)25-8-24-13-16(21)22-7-23-17(13)25/h1-4,7-8,11-12,14-15,18,26-28H,5-6,20H2,(H2,21,22,23)/t11-,12-,14-,15-,18-/m1/s1
Definition date:2013-01-21
Last modified:2013-04-12
Release date:2013-04-17
Identifier:[(3aS,4R,6R,6aR)-2-{2-[(1S)-2-amino-1-hydroxyethyl]phenyl}-6-(6-amino-9H-purin-9-yl)tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]methyl dihydrogen phosphite
3XX
3XX
Name:(2E)-2-ethylidene-4-hydroxy-5-methylfuran-3(2H)-one
Formula:C7 H8 O3
SMILES:O=C1C(OC(=C1O)C)=C/C
InChi:InChI=1S/C7H8O3/c1-3-5-7(9)6(8)4(2)10-5/h3,8H,1-2H3/b5-3+
Definition date:2012-12-20
Last modified:2013-04-12
Release date:2013-04-17
Identifier:(2E)-2-ethylidene-4-hydroxy-5-methylfuran-3(2H)-one
ELJ
ELJ
Name:chlorido(eta-6-p-cymene)(N-phenyl-2-pyridinecarbothioamide)osmium(II)
Formula:C22 H24 Cl N2 Os S
SMILES:Cl[Os]2S=C(c1ccccn12)Nc3ccccc3.c1cc(ccc1C(C)C)C
InChi:InChI=1S/C12H10N2S.C10H14.ClH.Os/c15-12(11-8-4-5-9-13-11)14-10-6-2-1-3-7-10
Definition date:2013-03-09
Last modified:2013-04-12
Release date:2013-04-17
Identifier:chloro(N-phenylpyridine-2-carbothioamide-kappa~2~N~1~,S)osmium - 1-methyl-4-(propan-2-yl)benzene (1:1)
4XX
4XX
Name:4-hydroxy-5-methylfuran-3(2H)-one
Formula:C5 H6 O3
SMILES:O=C1C(O)=C(OC1)C
InChi:InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3
Definition date:2012-12-20
Last modified:2013-04-12
Release date:2013-04-17
Identifier:4-hydroxy-5-methylfuran-3(2H)-one
2BI
2BI
Name:2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
Formula:C10 H7 Cl3 N2 O3 S
SMILES:O=S(=O)(Nc1noc(c1)C)c2cc(Cl)c(Cl)cc2Cl
InChi:InChI=1S/C10H7Cl3N2O3S/c1-5-2-10(14-18-5)15-19(16,17)9-4-7(12)6(11)3-8(9)13/h2-4H,1H3,(H,14,15)
Definition date:2013-02-06
Last modified:2013-04-12
Release date:2013-04-17
Identifier:2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
FAX
FAX
Name:[(1R,2S,4R)-4-{[6-amino-5-(formylamino)pyrimidin-4-yl]amino}-2-hydroxycyclopentyl]methyl dihydrogen phosphate
Formula:C11 H18 N5 O6 P
SMILES:O=P(O)(O)OCC2CC(Nc1ncnc(N)c1NC=O)CC2O
InChi:InChI=1S/C11H18N5O6P/c12-10-9(15-5-17)11(14-4-13-10)16-7-1-6(8(18)2-7)3-22-23(19,20)21/h4-8,18H,1-3H2,(H,15,17)(H2,19,20,21)(H3,12,13,14,16)/t6-,7-,8+/m1/s1
Definition date:2012-09-06
Last modified:2013-04-12
Release date:2013-04-17
Identifier:[(1R,2S,4R)-4-{[6-amino-5-(formylamino)pyrimidin-4-yl]amino}-2-hydroxycyclopentyl]methyl dihydrogen phosphate
DJF
DJF
Name:[(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)-2'-(3-oxidanylpropoxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate
Formula:C20 H24 B N5 O10 P
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[B-]5(OCc6cccc(OCCCO)c56)O[CH]34
InChi:InChI=1S/C20H22BN5O9P/c22-18-15-19(24-9-23-18)26(10-25-15)20-17-16(13(33-20)8-32-36(28)29)34-21(35-17)14-11(7-31-21)3-1-4-12(14)30-6-2-5-27/h1,3-4,9-10,13,16-17,20,27H,2,5-8H2,(H2,22,23,24)/q-1/t13-,16-,17-,20-,21+/m1/s1
Definition date:2013-01-21
Last modified:2013-04-12
Release date:2013-04-17
Identifier:[(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)-2'-(3-oxidanylpropoxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate
SVY
SVY
Name:O-[BIS(1-METHYLETHOXY)PHOSPHORYL]-L-SERINE
Formula:C9 H20 N O6 P
SMILES:O=C(O)C(N)COP(=O)(OC(C)C)OC(C)C
InChi:InChI=1S/C9H20NO6P/c1-6(2)15-17(13,16-7(3)4)14-5-8(10)9(11)12/h6-8H,5,10H2,1-4H3,(H,11,12)/t8-/m0/s1
Definition date:2007-02-13
Last modified:2013-04-11
Identifier:O-[bis(propan-2-yloxy)phosphoryl]-L-serine
CH2
CH2
Name:METHYLENE GROUP
Formula:C H2
SMILES:C
InChi:InChI=1S/CH4/h1H4
Definition date:1999-07-08
Last modified:2013-04-09
Identifier:methane
V50
V50
Name:4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide
Formula:C12 H9 F4 N3 O2 S2
SMILES:O=S(=O)(N)c2c(F)c(F)c(Sc1nc(cc(n1)C)C)c(F)c2F
InChi:InChI=1S/C12H9F4N3O2S2/c1-4-3-5(2)19-12(18-4)22-10-6(13)8(15)11(23(17,20)21)9(16)7(10)14/h3H,1-2H3,(H2,17,20,21)
Definition date:2012-11-06
Last modified:2013-04-05
Release date:2013-04-10
Identifier:4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-2,3,5,6-tetrafluorobenzenesulfonamide
UPV
UPV
Name:2'-O-{[(2,2-dimethylpropanoyl)oxy]methyl}uridine 5'-(dihydrogen phosphate)
Formula:C15 H23 N2 O11 P
SMILES:O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(OCOC(=O)C(C)(C)C)C2O
InChi:InChI=1S/C15H23N2O11P/c1-15(2,3)13(20)26-7-25-11-10(19)8(6-27-29(22,23)24)28-12(11)17-5-4-9(18)16-14(17)21/h4-5,8,10-12,19H,6-7H2,1-3H3,(H,16,18,21)(H2,22,23,24)/t8-,10-,11-,12-/m1/s1
Definition date:2012-07-30
Last modified:2013-04-05
Release date:2013-04-10
Identifier:2'-O-{[(2,2-dimethylpropanoyl)oxy]methyl}uridine 5'-(dihydrogen phosphate)
V13
V13
Name:2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Formula:C8 H7 F4 N O5 S2
SMILES:Fc1c(F)c(c(F)c(F)c1S(=O)(=O)N)S(=O)(=O)CCO
InChi:InChI=1S/C8H7F4NO5S2/c9-3-5(11)8(20(13,17)18)6(12)4(10)7(3)19(15,16)2-1-14/h14H,1-2H2,(H2,13,17,18)
Definition date:2012-11-08
Last modified:2013-04-05
Release date:2013-04-10
Identifier:2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
NOH
NOH
Name:2'-deoxy-N-hydroxycytidine 5'-(dihydrogen phosphate)
Formula:C9 H14 N3 O8 P
SMILES:O=P(O)(O)OCC2OC(N1C(=O)N=C(NO)C=C1)CC2O
InChi:InChI=1S/C9H14N3O8P/c13-5-3-8(20-6(5)4-19-21(16,17)18)12-2-1-7(11-15)10-9(12)14/h1-2,5-6,8,13,15H,3-4H2,(H,10,11,14)(H2,16,17,18)/t5-,6+,8+/m0/s1
Definition date:2012-04-13
Last modified:2013-04-05
Release date:2013-04-10
Identifier:2'-deoxy-N-hydroxycytidine 5'-(dihydrogen phosphate)
SEF
SEF
Name:ethyl (R)-{10-[(hept-6-yn-1-ylcarbamoyl)oxy]decyl}phosphonofluoridate
Formula:C20 H37 F N O4 P
SMILES:FP(=O)(OCC)CCCCCCCCCCOC(=O)NCCCCCC#C
InChi:InChI=1S/C20H37FNO4P/c1-3-5-6-11-14-17-22-20(23)25-18-15-12-9-7-8-10-13-16-19-27(21,24)26-4-2/h1H,4-19H2,2H3,(H,22,23)/t27-/m1/s1
Definition date:2013-03-22
Last modified:2013-04-05
Release date:2013-04-10
Identifier:ethyl (R)-{10-[(hept-6-yn-1-ylcarbamoyl)oxy]decyl}phosphonofluoridate
0JR
0JR
Name:(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}butanamide
Formula:C15 H23 N3 O4
SMILES:O=C(NCCC(=O)NCc1cccnc1)C(O)C(C)(C)CO
InChi:InChI=1S/C15H23N3O4/c1-15(2,10-19)13(21)14(22)17-7-5-12(20)18-9-11-4-3-6-16-8-11/h3-4,6,8,13,19,21H,5,7,9-10H2,1-2H3,(H,17,22)(H,18,20)/t13-/m0/s1
Definition date:2012-08-15
Last modified:2013-04-05
Release date:2013-04-10
Identifier:(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}butanamide
0U0
0U0
Name:3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine
Formula:C18 H15 N11
SMILES:n2c1cccnn1c(c2Nc3nncc3)c5nc(nc(Nc4nccnc4)c5)C
InChi:InChI=1S/C18H15N11/c1-11-23-12(9-14(24-11)25-15-10-19-7-8-20-15)17-18(26-13-4-6-21-28-13)27-16-3-2-5-22-29(16)17/h2-10H,1H3,(H2,21,26,28)(H,20,23,24,25)
Definition date:2012-06-12
Last modified:2013-04-05
Release date:2013-04-10
Identifier:3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine
0UL
0UL
Name:6-phenyl[1,2,4]triazolo[1,5-a]pyrazin-2-amine
Formula:C11 H9 N5
SMILES:n1c(cn2nc(nc2c1)N)c3ccccc3
InChi:InChI=1S/C11H9N5/c12-11-14-10-6-13-9(7-16(10)15-11)8-4-2-1-3-5-8/h1-7H,(H2,12,15)
Definition date:2012-06-19
Last modified:2013-04-05
Release date:2013-04-10
Identifier:6-phenyl[1,2,4]triazolo[1,5-a]pyrazin-2-amine
L1X
L1X
Name:N-(3-fluoro-4-{[1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy}phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
Formula:C30 H22 F2 N6 O3
SMILES:Fc1ccc(cc1)N2C(=CC=C(C2=O)C(=O)Nc6ccc(Oc3cc5c(cc3c4cnnc4)n(nc5)C)c(F)c6)C
InChi:InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)
Definition date:2012-04-05
Last modified:2013-04-05
Release date:2013-04-10
Identifier:N-(3-fluoro-4-{[1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy}phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
1FZ
1FZ
Name:5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]thymidine
Formula:C10 H18 N3 O13 P3
SMILES:O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
InChi:InChI=1S/C10H18N3O13P3/c1-5-3-13(10(16)11-9(5)15)8-2-6(14)7(25-8)4-24-27(17,18)12-28(19,20)26-29(21,22)23/h3,6-8,14H,2,4H2,1H3,(H,11,15,16)(H2,21,22,23)(H3,12,17,18,19,20)/t6-,7+,8+/m0/s1
Definition date:2013-01-18
Last modified:2013-04-05
Release date:2013-04-10
Identifier:5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]thymidine
1HR
1HR
Name:(1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropanecarboxylic acid
Formula:C11 H8 Cl2 O3
SMILES:O=C(O)C2CC2C(=O)c1ccc(Cl)c(Cl)c1
InChi:InChI=1S/C11H8Cl2O3/c12-8-2-1-5(3-9(8)13)10(14)6-4-7(6)11(15)16/h1-3,6-7H,4H2,(H,15,16)/t6-,7-/m0/s1
Definition date:2013-02-07
Last modified:2013-04-05
Release date:2013-04-10
Identifier:(1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropanecarboxylic acid

223532

數據於2024-08-07公開中

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