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B2U
B2U
表記:N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-D-phenylalanine
組成式:C20 H18 Cl N O6
SMILES:c1ccccc1CC(C(O)=O)NC(=O)c3cc(Cl)c2CC(C)OC(c2c3O)=O
InChi:InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15-/m1/s1
定義日:2019-01-09
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-D-phenylalanine
JDG
JDG
表記:2-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine
組成式:C31 H49 N5 O2
SMILES:C1N(CCC1)CCCOc5c(cc2c(N=C(CN=C2NC3CCN(CC3)C(C)C)C4CCCCC4)c5)OC
InChi:InChI=1S/C31H49N5O2/c1-23(2)36-17-12-25(13-18-36)33-31-26-20-29(37-3)30(38-19-9-16-35-14-7-8-15-35)21-27(26)34-28(22-32-31)24-10-5-4-6-11-24/h20-21,23-25H,4-19,22H2,1-3H3,(H,32,33)
定義日:2018-08-31
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:2-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine
KSD
KSD
表記:N-({2,6-dimethoxy-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)-D-alanine
組成式:C26 H29 N O5
SMILES:c3cc(COc1cc(OC)c(c(c1)OC)CNC(C(=O)O)C)c(C)c(c2ccccc2)c3
InChi:InChI=1S/C26H29NO5/c1-17-20(11-8-12-22(17)19-9-6-5-7-10-19)16-32-21-13-24(30-3)23(25(14-21)31-4)15-27-18(2)26(28)29/h5-14,18,27H,15-16H2,1-4H3,(H,28,29)/t18-/m1/s1
定義日:2019-01-11
最終更新日:2019-02-15
公開日:2019-02-20
識別子（ID）:N-({2,6-dimethoxy-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)-D-alanine
KXP
KXP
表記:(2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate
組成式:C47 H85 O19 P3
SMILES:C(OC(CCCCCCCCCCCCCCCCC)=O)C(COP(=O)(O)OC1C(O)C(C(C(C1O)OP(O)(O)=O)OP(O)(O)=O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
InChi:InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/t39-,42+,43-,44-,45+,46+,47+/m0/s1
定義日:2019-01-23
最終更新日:2019-02-15
公開日:2019-02-20
識別子（ID）:(2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate
KXS
KXS
表記:(1R,2S,5R)-N-(4-methoxyphenyl)-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide
組成式:C18 H27 N O2
SMILES:c1c(ccc(c1)OC)NC(C2C(CCC(C)C2)C(C)C)=O
InChi:InChI=1S/C18H27NO2/c1-12(2)16-10-5-13(3)11-17(16)18(20)19-14-6-8-15(21-4)9-7-14/h6-9,12-13,16-17H,5,10-11H2,1-4H3,(H,19,20)/t13-,16+,17-/m1/s1
定義日:2019-01-23
最終更新日:2019-02-15
公開日:2019-02-20
識別子（ID）:(1R,2S,5R)-N-(4-methoxyphenyl)-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide
G4H
G4H
表記:~{N}-[1-methyl-2-oxidanylidene-3-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzimidazol-5-yl]propanamide
組成式:C37 H36 N6 O3
SMILES:CCC(=O)Nc1ccc2N(C)C(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5nc6C=CNC(=O)c6cc5c7ccccc7)c2c1
InChi:InChI=1S/C37H36N6O3/c1-3-34(44)39-27-13-14-32-33(21-27)43(37(46)41(32)2)28-16-19-42(20-17-28)23-24-9-11-26(12-10-24)35-29(25-7-5-4-6-8-25)22-30-31(40-35)15-18-38-36(30)45/h4-15,18,21-22,28H,3,16-17,19-20,23H2,1-2H3,(H,38,45)(H,39,44)
定義日:2018-08-28
最終更新日:2019-02-15
公開日:2019-02-20
識別子（ID）:~{N}-[1-methyl-2-oxidanylidene-3-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzimidazol-5-yl]propanamide
G4N
G4N
表記:~{N}-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide
組成式:C36 H35 N5 O3
SMILES:CCC(=O)Nc1cccc(c1)C(=O)NC2CCN(CC2)Cc3ccc(cc3)c4nc5C=CNC(=O)c5cc4c6ccccc6
InChi:InChI=1S/C36H35N5O3/c1-2-33(42)38-29-10-6-9-27(21-29)35(43)39-28-16-19-41(20-17-28)23-24-11-13-26(14-12-24)34-30(25-7-4-3-5-8-25)22-31-32(40-34)15-18-37-36(31)44/h3-15,18,21-22,28H,2,16-17,19-20,23H2,1H3,(H,37,44)(H,38,42)(H,39,43)
定義日:2018-08-28
最終更新日:2019-02-15
公開日:2019-02-20
識別子（ID）:~{N}-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide
G4Q
G4Q
表記:~{N}-[4-[4-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]phenyl]propanamide
組成式:C34 H33 N5 O2
SMILES:CCC(=O)Nc1ccc(cc1)N2CCN(CC2)Cc3ccc(cc3)c4nc5C=CNC(=O)c5cc4c6ccccc6
InChi:InChI=1S/C34H33N5O2/c1-2-32(40)36-27-12-14-28(15-13-27)39-20-18-38(19-21-39)23-24-8-10-26(11-9-24)33-29(25-6-4-3-5-7-25)22-30-31(37-33)16-17-35-34(30)41/h3-17,22H,2,18-21,23H2,1H3,(H,35,41)(H,36,40)
定義日:2018-08-28
最終更新日:2019-02-15
公開日:2019-02-20
識別子（ID）:~{N}-[4-[4-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]phenyl]propanamide
G4T
G4T
表記:~{N}-[2-chloranyl-5-[[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]carbamoylamino]phenyl]propanamide
組成式:C36 H35 Cl N6 O3
SMILES:CCC(=O)Nc1cc(NC(=O)NC2CCN(CC2)Cc3ccc(cc3)c4nc5C=CNC(=O)c5cc4c6ccccc6)ccc1Cl
InChi:InChI=1S/C36H35ClN6O3/c1-2-33(44)41-32-20-27(12-13-30(32)37)40-36(46)39-26-15-18-43(19-16-26)22-23-8-10-25(11-9-23)34-28(24-6-4-3-5-7-24)21-29-31(42-34)14-17-38-35(29)45/h3-14,17,20-21,26H,2,15-16,18-19,22H2,1H3,(H,38,45)(H,41,44)(H2,39,40,46)
定義日:2018-08-28
最終更新日:2019-02-15
公開日:2019-02-20
識別子（ID）:~{N}-[2-chloranyl-5-[[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]carbamoylamino]phenyl]propanamide
G5W
G5W
表記:(2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
組成式:C15 H17 N3 O3 S
SMILES:COc1cccc(c1)c2sc(NC(=O)[CH](C)N)nc2C(C)=O
InChi:InChI=1S/C15H17N3O3S/c1-8(16)14(20)18-15-17-12(9(2)19)13(22-15)10-5-4-6-11(7-10)21-3/h4-8H,16H2,1-3H3,(H,17,18,20)/t8-/m1/s1
定義日:2018-08-29
最終更新日:2019-02-15
公開日:2019-02-20
識別子（ID）:(2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
G5Z
G5Z
表記:(2~{R})-2-azanyl-~{N}-(4-ethanoyl-5-pyridin-3-yl-1,3-thiazol-2-yl)propanamide
組成式:C13 H14 N4 O2 S
SMILES:C[CH](N)C(=O)Nc1sc(c2cccnc2)c(n1)C(C)=O
InChi:InChI=1S/C13H14N4O2S/c1-7(14)12(19)17-13-16-10(8(2)18)11(20-13)9-4-3-5-15-6-9/h3-7H,14H2,1-2H3,(H,16,17,19)/t7-/m1/s1
定義日:2018-08-29
最終更新日:2019-02-15
公開日:2019-02-20
識別子（ID）:(2~{R})-2-azanyl-~{N}-(4-ethanoyl-5-pyridin-3-yl-1,3-thiazol-2-yl)propanamide
G6B
G6B
表記:(2~{R})-~{N}-[5-(3-aminophenyl)-4-ethanoyl-1,3-thiazol-2-yl]-2-azanyl-propanamide
組成式:C14 H16 N4 O2 S
SMILES:C[CH](N)C(=O)Nc1sc(c2cccc(N)c2)c(n1)C(C)=O
InChi:InChI=1S/C14H16N4O2S/c1-7(15)13(20)18-14-17-11(8(2)19)12(21-14)9-4-3-5-10(16)6-9/h3-7H,15-16H2,1-2H3,(H,17,18,20)/t7-/m1/s1
定義日:2018-08-29
最終更新日:2019-02-15
公開日:2019-02-20
識別子（ID）:(2~{R})-~{N}-[5-(3-aminophenyl)-4-ethanoyl-1,3-thiazol-2-yl]-2-azanyl-propanamide
G6E
G6E
表記:(2~{R})-2-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]propanamide
組成式:C13 H15 N5 O2 S
SMILES:C[CH](N)C(=O)Nc1sc(c2cncc(N)c2)c(n1)C(C)=O
InChi:InChI=1S/C13H15N5O2S/c1-6(14)12(20)18-13-17-10(7(2)19)11(21-13)8-3-9(15)5-16-4-8/h3-6H,14-15H2,1-2H3,(H,17,18,20)/t6-/m1/s1
定義日:2018-08-29
最終更新日:2019-02-15
公開日:2019-02-20
識別子（ID）:(2~{R})-2-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]propanamide
G7B
G7B
表記:2-azanyl-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)-2-methyl-propanamide
組成式:C9 H13 N3 O2 S
SMILES:CC(=O)c1csc(NC(=O)C(C)(C)N)n1
InChi:InChI=1S/C9H13N3O2S/c1-5(13)6-4-15-8(11-6)12-7(14)9(2,3)10/h4H,10H2,1-3H3,(H,11,12,14)
定義日:2018-08-29
最終更新日:2019-02-15
公開日:2019-02-20
識別子（ID）:2-azanyl-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)-2-methyl-propanamide
G7N
G7N
表記:(2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide
組成式:C14 H17 N7 O2 S
SMILES:C[CH](NC(N)=N)C(=O)Nc1sc(c2cncc(N)c2)c(n1)C(C)=O
InChi:InChI=1S/C14H17N7O2S/c1-6(19-13(16)17)12(23)21-14-20-10(7(2)22)11(24-14)8-3-9(15)5-18-4-8/h3-6H,15H2,1-2H3,(H4,16,17,19)(H,20,21,23)/t6-/m1/s1
定義日:2018-08-30
最終更新日:2019-02-15
公開日:2019-02-20
識別子（ID）:(2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide
J8A
J8A
表記:3-{2-[(cyclopropanecarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
組成式:C29 H27 F3 N6 O2 S
SMILES:c1cc(cc(c1)C(Nc3ccc(CN2CCNCC2)c(c3)C(F)(F)F)=O)c5ccc6nc(NC(=O)C4CC4)sc6n5
InChi:InChI=1S/C29H27F3N6O2S/c30-29(31,32)22-15-21(7-6-20(22)16-38-12-10-33-11-13-38)34-26(40)19-3-1-2-18(14-19)23-8-9-24-27(35-23)41-28(36-24)37-25(39)17-4-5-17/h1-3,6-9,14-15,17,33H,4-5,10-13,16H2,(H,34,40)(H,36,37,39)
定義日:2018-08-22
最終更新日:2019-02-15
公開日:2019-02-20
識別子（ID）:3-{2-[(cyclopropanecarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
JR7
JR7
表記:N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
組成式:C12 H11 Cl N2 O S
SMILES:C(C)C(=O)Nc1scc(n1)c2ccc(Cl)cc2
InChi:InChI=1S/C12H11ClN2OS/c1-2-11(16)15-12-14-10(7-17-12)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15,16)
定義日:2018-09-18
最終更新日:2019-02-15
公開日:2019-02-20
識別子（ID）:N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
JRD
JRD
表記:N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
組成式:C17 H17 N3 O2 S
SMILES:O=C(N(c2scc(c1ccccc1)n2)Cc3onc(C)c3)CC
InChi:InChI=1S/C17H17N3O2S/c1-3-16(21)20(10-14-9-12(2)19-22-14)17-18-15(11-23-17)13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3
定義日:2018-09-18
最終更新日:2019-02-15
公開日:2019-02-20
識別子（ID）:N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
JRM
JRM
表記:methyl N-(4-phenyl-1,3-thiazol-2-yl)-N-propanoylglycinate
組成式:C15 H16 N2 O3 S
SMILES:n1c(N(CC(=O)OC)C(CC)=O)scc1c2ccccc2
InChi:InChI=1S/C15H16N2O3S/c1-3-13(18)17(9-14(19)20-2)15-16-12(10-21-15)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
定義日:2018-09-18
最終更新日:2019-02-15
公開日:2019-02-20
識別子（ID）:methyl N-(4-phenyl-1,3-thiazol-2-yl)-N-propanoylglycinate
K6V
K6V
表記:N-[(2S)-1-hydroxypropan-2-yl]butanamide
組成式:C7 H15 N O2
SMILES:C(C(C)NC(CCC)=O)O
InChi:InChI=1S/C7H15NO2/c1-3-4-7(10)8-6(2)5-9/h6,9H,3-5H2,1-2H3,(H,8,10)/t6-/m0/s1
定義日:2018-11-02
最終更新日:2019-02-08
公開日:2019-02-13
識別子（ID）:N-[(2S)-1-hydroxypropan-2-yl]butanamide
EDK
EDK
表記:(2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid
組成式:C30 H29 N3 O4
SMILES:CN(CCOc1ccc(C[CH](Nc2ccccc2C(=O)c3ccccc3)C(O)=O)cc1)c4ccccn4
InChi:InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
定義日:2018-03-15
最終更新日:2019-02-08
公開日:2019-02-13
識別子（ID）:(2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid
KHD
KHD
表記:N-(3-{[2-amino-3-(4-phenoxyphenyl)pyridin-4-yl]oxy}phenyl)propanamide
組成式:C26 H23 N3 O3
SMILES:n4c(N)c(c1ccc(cc1)Oc2ccccc2)c(Oc3cc(NC(=O)CC)ccc3)cc4
InChi:InChI=1S/C26H23N3O3/c1-2-24(30)29-19-7-6-10-22(17-19)32-23-15-16-28-26(27)25(23)18-11-13-21(14-12-18)31-20-8-4-3-5-9-20/h3-17H,2H2,1H3,(H2,27,28)(H,29,30)
定義日:2018-12-05
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:N-(3-{[2-amino-3-(4-phenoxyphenyl)pyridin-4-yl]oxy}phenyl)propanamide
BPW
BPW
表記:3-(4-chlorophenyl)propan-1-amine
組成式:C9 H12 Cl N
SMILES:NCCCc1ccc(Cl)cc1
InChi:InChI=1S/C9H12ClN/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6H,1-2,7,11H2
定義日:2017-10-12
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:3-(4-chlorophenyl)propan-1-amine
GEB
GEB
表記:3-[4-(3-oxidanylidenepropyl)piperazin-1-yl]propanal
組成式:C10 H18 N2 O2
SMILES:O=CCCN1CCN(CCC=O)CC1
InChi:InChI=1S/C10H18N2O2/c13-9-1-3-11-5-7-12(8-6-11)4-2-10-14/h9-10H,1-8H2
定義日:2018-09-13
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:3-[4-(3-oxidanylidenepropyl)piperazin-1-yl]propanal
F6E
F6E
表記:(6~{S})-1-(1~{H}-imidazol-4-ylcarbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
組成式:C25 H28 N4 O2
SMILES:CCCN1CCN(C[CH](Cc2ccc(cc2)c3ccccc3)C1=O)C(=O)c4c[nH]cn4
InChi:InChI=1S/C25H28N4O2/c1-2-12-28-13-14-29(25(31)23-16-26-18-27-23)17-22(24(28)30)15-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,16,18,22H,2,12-15,17H2,1H3,(H,26,27)/t22-/m0/s1
定義日:2018-06-01
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:(6~{S})-1-(1~{H}-imidazol-4-ylcarbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one

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件を2024-08-07に公開中

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