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VG4
VG4
Name:N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)-5-propoxybenzamide
Formula:C33 H44 N4 O5
SMILES:O=C(NC1CCCCC1)C(NCC(O)C(NC(=O)c2cc(OCCC)cc(c2)N3C=CCC3=O)Cc4ccccc4)C
InChi:InChI=1S/C33H44N4O5/c1-3-17-42-28-20-25(19-27(21-28)37-16-10-15-31(37)39)33(41)36-29(18-24-11-6-4-7-12-24)30(38)22-34-23(2)32(40)35-26-13-8-5-9-14-26/h4,6-7,10-12,16,19-21,23,26,29-30,34,38H,3,5,8-9,13-15,17-18,22H2,1-2H3,(H,35,40)(H,36,41)/t23-,29-,30+/m0/s1
Definition date:2007-12-06
Last modified:2011-06-04
Identifier:N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)-5-propoxybenzamide
VG5
VG5
Name: N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
Formula:C32 H45 N5 O4
SMILES:O=C(NC1CCCCC1)C(NCC(O)C(NC(=O)c2cc(cc(c2)N3C(=O)CCC3)NCC)Cc4ccccc4)C
InChi:InChI=1S/C32H45N5O4/c1-3-33-26-18-24(19-27(20-26)37-16-10-15-30(37)39)32(41)36-28(17-23-11-6-4-7-12-23)29(38)21-34-22(2)31(40)35-25-13-8-5-9-14-25/h4,6-7,11-12,18-20,22,25,28-29,33-34,38H,3,5,8-10,13-17,21H2,1-2H3,(H,35,40)(H,36,41)/t22-,28-,29+/m0/s1
Definition date:2007-12-06
Last modified:2011-06-04
Identifier:N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
VG6
VG6
Name:N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
Formula:C31 H35 F3 N4 O3
SMILES:FC(F)(F)c1cccc(c1)CNCC(O)C(NC(=O)c2cc(cc(c2)N3C(=O)CCC3)NCC)Cc4ccccc4
InChi:InChI=1S/C31H35F3N4O3/c1-2-36-25-16-23(17-26(18-25)38-13-7-12-29(38)40)30(41)37-27(15-21-8-4-3-5-9-21)28(39)20-35-19-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-18,27-28,35-36,39H,2,7,12-13,15,19-20H2,1H3,(H,37,41)/t27-,28+/m0/s1
Definition date:2007-12-06
Last modified:2011-06-04
Identifier:N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
REO
REO
Name:PERRHENATE
Formula:O4 Re
SMILES:[O-][Re](=O)(=O)=O
InChi:InChI=1S/4O.Re/q
Definition date:2000-12-13
Last modified:2011-06-04
Identifier:oxido(trioxo)rhenium
VG7
VG7
Name:N-[(1S,2R)-1-benzyl-3-(cyclohexylamino)-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
Formula:C29 H40 N4 O3
SMILES:O=C(NC(Cc1ccccc1)C(O)CNC2CCCCC2)c3cc(cc(c3)N4C(=O)CCC4)NCC
InChi:InChI=1S/C29H40N4O3/c1-2-30-24-17-22(18-25(19-24)33-15-9-14-28(33)35)29(36)32-26(16-21-10-5-3-6-11-21)27(34)20-31-23-12-7-4-8-13-23/h3,5-6,10-11,17-19,23,26-27,30-31,34H,2,4,7-9,12-16,20H2,1H3,(H,32,36)/t26-,27+/m0/s1
Definition date:2007-12-07
Last modified:2011-06-04
Identifier:N-[(1S,2R)-1-benzyl-3-(cyclohexylamino)-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
VG8
VG8
Name:4-(1,4'-bipiperidin-1'-yl)-7-({5-chloro-2-[(2-methoxyphenyl)amino]pyrimidin-4-yl}amino)-2-methyl-2,3-dihydro-1H-isoindol-1-one
Formula:C30 H36 Cl N7 O2
SMILES:Clc1cnc(nc1Nc2ccc(c3c2C(=O)N(C)C3)N5CCC(N4CCCCC4)CC5)Nc6ccccc6OC
InChi:InChI=1S/C30H36ClN7O2/c1-36-19-21-25(38-16-12-20(13-17-38)37-14-6-3-7-15-37)11-10-24(27(21)29(36)39)33-28-22(31)18-32-30(35-28)34-23-8-4-5-9-26(23)40-2/h4-5,8-11,18,20H,3,6-7,12-17,19H2,1-2H3,(H2,32,33,34,35)
Definition date:2008-08-29
Last modified:2011-06-04
Identifier:4-(1,4'-bipiperidin-1'-yl)-7-({5-chloro-2-[(2-methoxyphenyl)amino]pyrimidin-4-yl}amino)-2-methyl-2,3-dihydro-1H-isoindol-1-one
VG9
VG9
Name:6-{[(2,5-DIETHOXYPHENYL)AMINO]METHYL}-5-METHYLPYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE
Formula:C19 H24 N6 O2
SMILES:n1cc(c(c2c1nc(nc2N)N)C)CNc3cc(OCC)ccc3OCC
InChi:InChI=1S/C19H24N6O2/c1-4-26-13-6-7-15(27-5-2)14(8-13)22-9-12-10-23-18-16(11(12)3)17(20)24-19(21)25-18/h6-8,10,22H,4-5,9H2,1-3H3,(H4,20,21,23,24,25)
Definition date:2008-11-11
Last modified:2011-06-04
Identifier:6-{[(2,5-diethoxyphenyl)amino]methyl}-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
XY3
XY3
Name:5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)ethynyl]-1-methyl-1H-imidazole-2-carboxamide
Formula:C29 H31 F3 N6 O3
SMILES:O=C(N)c4ncc(C#Cc1c(ccc(c1)C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCN(CCO)CC3)C)n4C
InChi:InChI=1S/C29H31F3N6O3/c1-19-3-4-21(15-20(19)6-8-24-17-34-27(26(33)40)36(24)2)28(41)35-23-7-5-22(25(16-23)29(30,31)32)18-38-11-9-37(10-12-38)13-14-39/h3-5,7,15-17,39H,9-14,18H2,1-2H3,(H2,33,40)(H,35,41)
Definition date:2010-09-23
Last modified:2011-06-04
Identifier:5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)ethynyl]-1-methyl-1H-imidazole-2-carboxamide
XJG
XJG
Name:1,3-DIHYDROISOINDOL-2-YL-(2-HYDROXY-4-METHOXY-5-PROPAN-2-YL-PHENYL)METHANONE
Formula:C19 H21 N O3
SMILES:O=C(c1cc(c(OC)cc1O)C(C)C)N3Cc2ccccc2C3
InChi:InChI=1S/C19H21NO3/c1-12(2)15-8-16(17(21)9-18(15)23-3)19(22)20-10-13-6-4-5-7-14(13)11-20/h4-9,12,21H,10-11H2,1-3H3
Definition date:2010-07-06
Last modified:2011-06-04
Identifier:2-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-5-methoxy-4-(1-methylethyl)phenol
XJH
XJH
Name:6-{[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
Formula:C22 H23 N3 O2
SMILES:O(c2cc(Oc1ccccc1)ccc2)C3C(CNC3)Cc4nc(N)ccc4
InChi:InChI=1S/C22H23N3O2/c23-22-11-4-6-17(25-22)12-16-14-24-15-21(16)27-20-10-5-9-19(13-20)26-18-7-2-1-3-8-18/h1-11,13,16,21,24H,12,14-15H2,(H2,23,25)/t16-,21+/m1/s1
Definition date:2010-06-08
Last modified:2011-06-04
Identifier:6-{[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
VGA
VGA
Name:1-[(3S)-5-PHENYL-3-THIOPHEN-2-YL-3H-1,4-BENZODIAZEPIN-2-YL]AZETIDIN-3-OL
Formula:C22 H19 N3 O S
SMILES:N2=C(c4ccccc4N=C(N1CC(O)C1)C2c3sccc3)c5ccccc5
InChi:InChI=1S/C22H19N3OS/c26-16-13-25(14-16)22-21(19-11-6-12-27-19)24-20(15-7-2-1-3-8-15)17-9-4-5-10-18(17)23-22/h1-12,16,21,26H,13-14H2/t21-/m1/s1
Definition date:2008-11-25
Last modified:2011-06-04
Identifier:1-[(3S)-5-phenyl-3-thiophen-2-yl-3H-1,4-benzodiazepin-2-yl]azetidin-3-ol
RES
RES
Name:4-PHOSPHO-D-ERYTHRONOHYDROXAMIC ACID
Formula:C4 H10 N O8 P
SMILES:O=P(O)(O)OCC(O)C(O)C(=O)NO
InChi:InChI=1S/C4H10NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-3,6-7,9H,1H2,(H,5,8)(H2,10,11,12)/t2-,3-/m1/s1
Definition date:2004-11-30
Last modified:2011-06-04
Identifier:(2R,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl dihydrogen phosphate
UMS
UMS
Name:2'-METHYLSELENYL-2'-DEOXYURIDINE-5'-PHOSPHATE
Formula:C10 H15 N2 O8 P Se
SMILES:O=C1NC(=O)N(C=C1)C2OC(C(O)C2[Se]C)COP(=O)(O)O
InChi:InChI=1S/C10H15N2O8PSe/c1-22-8-7(14)5(4-19-21(16,17)18)20-9(8)12-3-2-6(13)11-10(12)15/h2-3,5,7-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1
Definition date:2002-08-15
Last modified:2011-06-04
Identifier:2'-Se-methyl-2'-selenouridine 5'-(dihydrogen phosphate)
VGB
VGB
Name:(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-8-(propanoylamino)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium
Formula:C19 H26 N3 O4
SMILES:O=C(NC3c1[n+](cc(n1)CCc2ccccc2)C(C(O)C3O)CO)CC
InChi:InChI=1S/C19H25N3O4/c1-2-15(24)21-16-18(26)17(25)14(11-23)22-10-13(20-19(16)22)9-8-12-6-4-3-5-7-12/h3-7,10,14,16-18,23,25-26H,2,8-9,11H2,1H3,(H,21,24)/p+1/t14-,16-,17-,18-/m1/s1
Definition date:2009-02-23
Last modified:2011-06-04
Identifier:(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-8-(propanoylamino)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium
ZRG
ZRG
Name:(2S)-2-acetamido-N-methyl-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]pentanamide
Formula:C11 H22 N6 O3
SMILES:O=C(NC)C(NC(=O)C)CCCNC(=[N@H])NC(=O)NC
InChi:InChI=1S/C11H22N6O3/c1-7(18)16-8(9(19)13-2)5-4-6-15-10(12)17-11(20)14-3/h8H,4-6H2,1-3H3,(H,13,19)(H,16,18)(H4,12,14,15,17,20)/t8-/m0/s1
Definition date:2008-03-11
Last modified:2011-06-04
Identifier:N~2~-acetyl-N-methyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithinamide
VGC
VGC
Name:6-CYCLOHEXYL-4-METHYL-5-PHENYL-4H-THIENO[3,2-B]PYRROLE-2-CARBOXYLIC ACID
Formula:C20 H21 N O2 S
SMILES:O=C(O)c1sc2c(c(n(c2c1)C)c3ccccc3)C4CCCCC4
InChi:InChI=1S/C20H21NO2S/c1-21-15-12-16(20(22)23)24-19(15)17(13-8-4-2-5-9-13)18(21)14-10-6-3-7-11-14/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,22,23)
Definition date:2009-03-17
Last modified:2011-06-04
Identifier:6-cyclohexyl-4-methyl-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid
VGD
VGD
Name:6-chloro-1H-benzimidazol-2-amine
Formula:C7 H6 Cl N3
SMILES:Clc2cc1c(nc(n1)N)cc2
InChi:InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
Definition date:2009-03-23
Last modified:2011-06-04
Identifier:6-chloro-1H-benzimidazol-2-amine
VGF
VGF
Name:1-(3,4-DICHLOROBENZYL)-7-PHENYL-1H-BENZIMIDAZOL-2-AMINE
Formula:C20 H15 Cl2 N3
SMILES:Clc1ccc(cc1Cl)Cn2c3c(nc2N)cccc3c4ccccc4
InChi:InChI=1S/C20H15Cl2N3/c21-16-10-9-13(11-17(16)22)12-25-19-15(14-5-2-1-3-6-14)7-4-8-18(19)24-20(25)23/h1-11H,12H2,(H2,23,24)
Definition date:2009-03-20
Last modified:2011-06-04
Identifier:1-(3,4-dichlorobenzyl)-7-phenyl-1H-benzimidazol-2-amine
HLO
HLO
Name:1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM
Formula:C15 H17 N5 O4
SMILES:O=C(N)c1cc[n+](cc1)COC[n+]2ccc(cc2C=NO)C=NO
InChi:InChI=1S/C15H15N5O4/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23/h1-9H,10-11H2,(H2-,16,21,22,23)/p+2
Definition date:2007-01-25
Last modified:2011-06-04
Identifier:1-[({2,4-bis[(E)-(hydroxyimino)methyl]pyridinium-1-yl}methoxy)methyl]-4-carbamoylpyridinium
Z88
Z88
Name:N-[(4-bromophenyl)sulfonyl]acetamide
Formula:C8 H8 Br N O3 S
SMILES:CC(=O)N[S](=O)(=O)c1ccc(Br)cc1
InChi:InChI=1S/C8H8BrNO3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)
Definition date:2010-01-24
Last modified:2011-06-04
Identifier:N-(4-bromophenyl)sulfonylethanamide
VGG
VGG
Name:1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C17 H21 N5
SMILES:n1c(c2c(nc1)n(nc2Cc3cccc(c3)C)C(C)(C)C)N
InChi:InChI=1S/C17H21N5/c1-11-6-5-7-12(8-11)9-13-14-15(18)19-10-20-16(14)22(21-13)17(2,3)4/h5-8,10H,9H2,1-4H3,(H2,18,19,20)
Definition date:2009-03-31
Last modified:2011-06-04
Identifier:1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
REX
REX
Name:GLYCYL-L-ALPHA-AMINO-EPSILON-PIMELYL-D-ALANYL-D-ALANINE
Formula:C15 H26 N4 O7
SMILES:O=C(NC(C(=O)O)C)C(NC(=O)CCCCC(C([O-])=O)NC(=O)C[NH3+])C
InChi:InChI=1S/C15H26N4O7/c1-8(13(22)18-9(2)14(23)24)17-11(20)6-4-3-5-10(15(25)26)19-12(21)7-16/h8-10H,3-7,16H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)(H,25,26)/t8-,9-,10+/m1/s1
Definition date:2001-05-14
Last modified:2011-06-04
Identifier:N-{(6S)-6-[(ammonioacetyl)amino]-6-carboxylatohexanoyl}-D-alanyl-D-alanine
UMX
UMX
Name:[(1R,3R,4R,5S,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-7-hydroxy-5-methyl-2-oxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
Formula:C12 H17 N2 O8 P
SMILES:O=P(O)(O)OCC23OC(N1C(=O)NC(=O)C=C1)C(C(C2)C)C3O
InChi:InChI=1S/C12H17N2O8P/c1-6-4-12(5-21-23(18,19)20)9(16)8(6)10(22-12)14-3-2-7(15)13-11(14)17/h2-3,6,8-10,16H,4-5H2,1H3,(H,13,15,17)(H2,18,19,20)/t6-,8+,9-,10+,12+/m0/s1
Definition date:2010-10-11
Last modified:2011-06-04
Identifier:[(1R,3R,4R,5S,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-7-hydroxy-5-methyl-2-oxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
REY
REY
Name:GLYCYL-L-ALPHA-AMINO-EPSILON-PIMELYL-D-ALANINE
Formula:C12 H21 N3 O6
SMILES:O=C(NC(C(=O)O)C)CCCCC(C([O-])=O)NC(=O)C[NH3+]
InChi:InChI=1S/C12H21N3O6/c1-7(11(18)19)14-9(16)5-3-2-4-8(12(20)21)15-10(17)6-13/h7-8H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t7-,8+/m1/s1
Definition date:2001-05-14
Last modified:2011-06-04
Identifier:(2S)-2-[(ammonioacetyl)amino]-7-{[(1R)-1-carboxyethyl]amino}-7-oxoheptanoate
VGJ
VGJ
Name:(3R,7S,11S)-3,7,11,15-tetramethylhexadecanoic acid
Formula:C20 H40 O2
SMILES:O=C(O)CC(CCCC(C)CCCC(C)CCCC(C)C)C
InChi:InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19+/m0/s1
Definition date:2009-06-30
Last modified:2011-06-04
Identifier:(3R,7S,11S)-3,7,11,15-tetramethylhexadecanoic acid

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数据于2025-04-02公开中

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