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FND
FND
表記:11-[(2S)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
組成式:C34 H44 N8 O3
SMILES:c3(C(N1CCC(CC1)N2CCN(CC2)C)=O)ccc(c(c3)OC)Nc6ncc5N(C(=O)c4c(cccc4)N(C(CC)C)c5n6)C
InChi:InChI=1S/C34H44N8O3/c1-6-23(2)42-28-10-8-7-9-26(28)33(44)39(4)29-22-35-34(37-31(29)42)36-27-12-11-24(21-30(27)45-5)32(43)41-15-13-25(14-16-41)40-19-17-38(3)18-20-40/h7-12,21-23,25H,6,13-20H2,1-5H3,(H,35,36,37)/t23-/m0/s1
定義日:2018-04-10
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:11-[(2S)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
G1H
G1H
表記:2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
組成式:C16 H16 F3 N3 O4
SMILES:C[CH]1CCC[CH](C)N1C2=NC(=O)c3cc(cc(c3O2)[N+]([O-])=O)C(F)(F)F
InChi:InChI=1S/C16H16F3N3O4/c1-8-4-3-5-9(2)21(8)15-20-14(23)11-6-10(16(17,18)19)7-12(22(24)25)13(11)26-15/h6-9H,3-5H2,1-2H3/t8-,9+
定義日:2018-08-21
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
G4J
G4J
表記:[(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
組成式:C18 H21 F2 N7 O
SMILES:N(c1nc(ccn1)N2CC3N(C(C2)CC3)C(C4C(F)(C4)F)=O)c5cnn(C)c5
InChi:InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12-,13+,14-/m0/s1
定義日:2018-05-04
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:[(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
G5D
G5D
表記:4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide
組成式:C21 H23 N7 O2
SMILES:N4(c1nc(ncc1)Nc2ccc(cc2)C(=O)NCC)C3CN(C(C3)C4)C(CC#N)=O
InChi:InChI=1S/C21H23N7O2/c1-2-23-20(30)14-3-5-15(6-4-14)25-21-24-10-8-18(26-21)27-12-17-11-16(27)13-28(17)19(29)7-9-22/h3-6,8,10,16-17H,2,7,11-13H2,1H3,(H,23,30)(H,24,25,26)/t16-,17-/m0/s1
定義日:2018-05-04
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide
VAU
VAU
表記:(1~{R},3~{R},4~{S},5~{R})-3-methyl-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid
組成式:C8 H14 O6
SMILES:C[C]1(O)C[C](O)(C[CH](O)[CH]1O)C(O)=O
InChi:InChI=1S/C8H14O6/c1-7(13)3-8(14,6(11)12)2-4(9)5(7)10/h4-5,9-10,13-14H,2-3H2,1H3,(H,11,12)/t4-,5+,7-,8-/m1/s1
定義日:2015-03-30
最終更新日:2018-08-21
公開日:2015-07-15
識別子（ID）:(1~{R},3~{R},4~{S},5~{R})-3-methyl-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid
JCT
JCT
表記:biotinylated ruthenium cyclopentadienide
組成式:C29 H28 N5 O5 Ru S
SMILES:O.[Ru]OC(=O)c1cc(N2CCN(CC2)C(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)c5ccccc5n1.C6CCCC6
InChi:InChI=1S/C24H29N5O4S.C5H5.H2O.Ru/c30-21(8-4-3-7-20-22-18(14-34-20)26-24(33)27-22)29-11-9-28(10-12-29)19-13-17(23(31)32)25-16-6-2-1-5-15(16)19
定義日:2018-01-12
最終更新日:2018-08-17
公開日:2018-08-22
GXY
GXY
表記:4-bromo-2,5-dimethoxyaniline
組成式:C8 H10 Br N O2
SMILES:COc1cc(Br)c(OC)cc1N
InChi:InChI=1S/C8H10BrNO2/c1-11-7-4-6(10)8(12-2)3-5(7)9/h3-4H,10H2,1-2H3
定義日:2018-06-04
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:4-bromo-2,5-dimethoxyaniline
GYD
GYD
表記:N~1~-{5-[(3-{[3-(D-arginylamino)propyl]amino}propyl)amino]pentyl}-N~2~-[(2,4-dihydroxyphenyl)acetyl]-D-aspartamide
組成式:C29 H52 N10 O6
SMILES:N(C(Cc1c(cc(O)cc1)O)=O)C(C(=O)NCCCCCNCCCNCCCNC(C(N)CCCNC(=N)N)=O)CC(=O)N
InChi:InChI=1S/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/t22-,23-/m1/s1
定義日:2018-06-05
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:N~1~-{5-[(3-{[3-(D-arginylamino)propyl]amino}propyl)amino]pentyl}-N~2~-[(2,4-dihydroxyphenyl)acetyl]-D-aspartamide
GYY
GYY
表記:N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2-(naphthalen-1-yl)acetamide
組成式:C22 H34 N4 O
SMILES:c1cc2ccccc2c(c1)CC(=O)NCCCNCCCCNCCCN
InChi:InChI=1S/C22H34N4O/c23-12-6-15-24-13-3-4-14-25-16-7-17-26-22(27)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,8-11,24-25H,3-4,6-7,12-18,23H2,(H,26,27)
定義日:2018-06-05
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2-(naphthalen-1-yl)acetamide
GZD
GZD
表記:N,N,N-trimethyl-5-({[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)pentan-1-aminium
組成式:C19 H37 N2
SMILES:C[N+](CCCCCNCC13CC2CC(C1)CC(C2)C3)(C)C
InChi:InChI=1S/C19H37N2/c1-21(2,3)8-6-4-5-7-20-15-19-12-16-9-17(13-19)11-18(10-16)14-19/h16-18,20H,4-15H2,1-3H3/q+1/t16-,17+,18-,19-
定義日:2018-06-06
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:N,N,N-trimethyl-5-({[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)pentan-1-aminium
HGV
HGV
表記:2'-deoxy-5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]adenosine
組成式:C12 H20 N5 O11 P3
SMILES:P(=O)(O)(OP(O)(C(C)P(O)(O)=O)=O)OCC3OC(n1cnc2c1ncnc2N)CC3O
InChi:InChI=1S/C12H20N5O11P3/c1-6(29(19,20)21)30(22,23)28-31(24,25)26-3-8-7(18)2-9(27-8)17-5-16-10-11(13)14-4-15-12(10)17/h4-9,18H,2-3H2,1H3,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t6-,7-,8+,9+/m0/s1
定義日:2018-07-02
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:2'-deoxy-5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]adenosine
J3A
J3A
表記:6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
組成式:C21 H25 N7
SMILES:c4c([C@H]=Cc1nc(cc(n1)Nc2nnc(c2)C)N3CCN(C)CC3)cccc4
InChi:InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+
定義日:2018-08-06
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
9QW
9QW
表記:(4~{S})-5-(5-chloranyl-1-methyl-2-oxidanylidene-pyridin-3-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one
組成式:C26 H24 Cl2 N6 O4
SMILES:COc1ncc(c(OC)n1)c2nc3C(=O)N([CH](c4ccc(Cl)cc4)c3n2C(C)C)C5=CC(=CN(C)C5=O)Cl
InChi:InChI=1S/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3/t20-/m0/s1
定義日:2017-06-30
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:(4~{S})-5-(5-chloranyl-1-methyl-2-oxidanylidene-pyridin-3-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one
9R5
9R5
表記:[(2~{R})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine
組成式:C9 H10 Cl N O2
SMILES:NC[CH]1COc2cc(Cl)ccc2O1
InChi:InChI=1S/C9H10ClNO2/c10-6-1-2-8-9(3-6)12-5-7(4-11)13-8/h1-3,7H,4-5,11H2/t7-/m1/s1
定義日:2017-06-30
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:[(2~{R})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine
9RK
9RK
表記:~{N}-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]furan-2-carboxamide
組成式:C14 H13 N O4
SMILES:O=C(NC[CH]1COc2ccccc2O1)c3occc3
InChi:InChI=1S/C14H13NO4/c16-14(13-6-3-7-17-13)15-8-10-9-18-11-4-1-2-5-12(11)19-10/h1-7,10H,8-9H2,(H,15,16)/t10-/m1/s1
定義日:2017-07-03
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:~{N}-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]furan-2-carboxamide
9YT
9YT
表記:(2~{S})-4-acetamido-2-azanyl-butanoic acid
組成式:C6 H12 N2 O3
SMILES:CC(=O)NCC[CH](N)C(O)=O
InChi:InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
定義日:2017-08-04
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:(2~{S})-4-acetamido-2-azanyl-butanoic acid
BKH
BKH
表記:(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
組成式:C20 H16 Cl2 F3 N3 O4 S
SMILES:OC[CH]1O[CH](Sc2ccc(Cl)c(Cl)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
InChi:InChI=1S/C20H16Cl2F3N3O4S/c21-10-2-1-9(5-11(10)22)33-20-19(31)17(18(30)15(7-29)32-20)28-6-14(26-27-28)8-3-12(23)16(25)13(24)4-8/h1-6,15,17-20,29-31H,7H2/t15-,17+,18+,19-,20-/m1/s1
定義日:2017-10-10
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
BKK
BKK
表記:(2~{S},3~{R},4~{S},5~{R},6~{R})-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
組成式:C20 H17 Cl F3 N3 O4 S
SMILES:OC[CH]1O[CH](Sc2cccc(Cl)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
InChi:InChI=1S/C20H17ClF3N3O4S/c21-10-2-1-3-11(6-10)32-20-19(30)17(18(29)15(8-28)31-20)27-7-14(25-26-27)9-4-12(22)16(24)13(23)5-9/h1-7,15,17-20,28-30H,8H2/t15-,17+,18+,19-,20+/m1/s1
定義日:2017-10-10
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:(2~{S},3~{R},4~{S},5~{R},6~{R})-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
8Y2
8Y2
表記:2-(4-ethylsulfonylphenyl)-~{N}-[4-(2-phenylmethoxypyridin-3-yl)thiophen-2-yl]ethanamide
組成式:C26 H24 N2 O4 S2
SMILES:CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4ccccc4)cc1
InChi:InChI=1S/C26H24N2O4S2/c1-2-34(30,31)22-12-10-19(11-13-22)15-24(29)28-25-16-21(18-33-25)23-9-6-14-27-26(23)32-17-20-7-4-3-5-8-20/h3-14,16,18H,2,15,17H2,1H3,(H,28,29)
定義日:2017-03-23
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:2-(4-ethylsulfonylphenyl)-~{N}-[4-(2-phenylmethoxypyridin-3-yl)thiophen-2-yl]ethanamide
8Y5
8Y5
表記:~{N}-[4-[2-[(3-cyanophenyl)methoxy]pyridin-3-yl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
組成式:C27 H23 N3 O4 S2
SMILES:CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4cccc(c4)C#N)cc1
InChi:InChI=1S/C27H23N3O4S2/c1-2-36(32,33)23-10-8-19(9-11-23)14-25(31)30-26-15-22(18-35-26)24-7-4-12-29-27(24)34-17-21-6-3-5-20(13-21)16-28/h3-13,15,18H,2,14,17H2,1H3,(H,30,31)
定義日:2017-03-23
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:~{N}-[4-[2-[(3-cyanophenyl)methoxy]pyridin-3-yl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
8Y8
8Y8
表記:~{N}-[4-(5-cyano-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
組成式:C22 H20 N2 O4 S2
SMILES:CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cc(ccc3OC)C#N)cc1
InChi:InChI=1S/C22H20N2O4S2/c1-3-30(26,27)18-7-4-15(5-8-18)11-21(25)24-22-12-17(14-29-22)19-10-16(13-23)6-9-20(19)28-2/h4-10,12,14H,3,11H2,1-2H3,(H,24,25)
定義日:2017-03-23
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:~{N}-[4-(5-cyano-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
D1W
D1W
表記:6-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[4-[(dimethylamino)methyl]phenyl]-2-methoxy-pyridin-3-amine
組成式:C23 H25 N3 O3
SMILES:COc1nc(ccc1Nc2ccc(CN(C)C)cc2)c3cccc4OCCOc34
InChi:InChI=1S/C23H25N3O3/c1-26(2)15-16-7-9-17(10-8-16)24-20-12-11-19(25-23(20)27-3)18-5-4-6-21-22(18)29-14-13-28-21/h4-12,24H,13-15H2,1-3H3
定義日:2017-12-15
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:6-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[4-[(dimethylamino)methyl]phenyl]-2-methoxy-pyridin-3-amine
D1Z
D1Z
表記:~{N}-[[(3~{R})-5-[5-[[3-[(dimethylamino)methyl]phenyl]amino]-6-methoxy-pyridin-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide
組成式:C30 H36 N4 O5
SMILES:COc1nc(ccc1Nc2cccc(CN(C)C)c2)c3cccc4OC[CH](CNC(=O)C5CCOCC5)Oc34
InChi:InChI=1S/C30H36N4O5/c1-34(2)18-20-6-4-7-22(16-20)32-26-11-10-25(33-30(26)36-3)24-8-5-9-27-28(24)39-23(19-38-27)17-31-29(35)21-12-14-37-15-13-21/h4-11,16,21,23,32H,12-15,17-19H2,1-3H3,(H,31,35)/t23-/m1/s1
定義日:2017-12-15
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:~{N}-[[(3~{R})-5-[5-[[3-[(dimethylamino)methyl]phenyl]amino]-6-methoxy-pyridin-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide
D2Z
D2Z
表記:2-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethyl-azanium
組成式:C20 H25 N2 O4
SMILES:C[NH+](C)CCOc1ccc(cc1)C(=O)NC[CH]2COc3ccccc3O2
InChi:InChI=1S/C20H24N2O4/c1-22(2)11-12-24-16-9-7-15(8-10-16)20(23)21-13-17-14-25-18-5-3-4-6-19(18)26-17/h3-10,17H,11-14H2,1-2H3,(H,21,23)/p+1/t17-/m1/s1
定義日:2017-12-15
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:2-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethyl-azanium
8HS
8HS
表記:[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl dihydrogen phosphate
組成式:C7 H14 N O8 P
SMILES:CC1(OC(C(=O)NO)C(COP(O)(=O)O)O1)C
InChi:InChI=1S/C7H14NO8P/c1-7(2)15-4(3-14-17(11,12)13)5(16-7)6(9)8-10/h4-5,10H,3H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-/m1/s1
定義日:2017-02-08
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl dihydrogen phosphate

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