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Z4I
Z4I
表記:2-(benzylamino)-N'-(difluoroacetyl)pyrimidine-5-carbohydrazide
組成式:C14 H13 F2 N5 O2
SMILES:FC(F)C(=O)NNC(=O)c1cnc(NCc2ccccc2)nc1
InChi:InChI=1S/C14H13F2N5O2/c15-11(16)13(23)21-20-12(22)10-7-18-14(19-8-10)17-6-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,20,22)(H,21,23)(H,17,18,19)
定義日:2023-03-06
最終更新日:2023-09-29
公開日:2023-10-04
識別子（ID）:2-(benzylamino)-N'-(difluoroacetyl)pyrimidine-5-carbohydrazide
Z5H
Z5H
表記:N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-[(thiophen-2-yl)methyl]methanamine
組成式:C21 H25 N3 O S
SMILES:CN(Cc1nc(no1)C1(CCCC1)c1ccc(C)cc1)Cc1cccs1
InChi:InChI=1S/C21H25N3OS/c1-16-7-9-17(10-8-16)21(11-3-4-12-21)20-22-19(25-23-20)15-24(2)14-18-6-5-13-26-18/h5-10,13H,3-4,11-12,14-15H2,1-2H3
定義日:2023-03-06
最終更新日:2023-09-29
公開日:2023-10-04
識別子（ID）:N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-[(thiophen-2-yl)methyl]methanamine
ZA6
ZA6
表記:(1S)-N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-1-(thiophen-2-yl)ethan-1-amine
組成式:C23 H23 N3 O S
SMILES:CC(N(C)Cc1nc(no1)C(c1ccccc1)c1ccccc1)c1cccs1
InChi:InChI=1S/C23H23N3OS/c1-17(20-14-9-15-28-20)26(2)16-21-24-23(25-27-21)22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-15,17,22H,16H2,1-2H3/t17-/m0/s1
定義日:2023-03-07
最終更新日:2023-09-29
公開日:2023-10-04
識別子（ID）:(1S)-N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-1-(thiophen-2-yl)ethan-1-amine
ZTY
ZTY
表記:(1R)-7-[5-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]pentoxy]-1,3-dimethyl-1H-3-benzazepin-2-one
組成式:C29 H34 N2 O4
SMILES:C[CH]1C(=O)N(C)C=Cc2cc(OCCCCCOc3ccc4[CH](C)C(=O)N(C)C=Cc4c3)ccc12
InChi:InChI=1S/C29H34N2O4/c1-20-26-10-8-24(18-22(26)12-14-30(3)28(20)32)34-16-6-5-7-17-35-25-9-11-27-21(2)29(33)31(4)15-13-23(27)19-25/h8-15,18-21H,5-7,16-17H2,1-4H3/t20-,21-/m1/s1
別名:(1R,1'R)-7,7'-(pentane-1,5-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one)
定義日:2023-07-25
最終更新日:2023-09-29
公開日:2023-10-04
識別子（ID）:(1~{R})-7-[5-[[(1~{R})-1,3-dimethyl-2-oxidanylidene-1~{H}-3-benzazepin-7-yl]oxy]pentoxy]-1,3-dimethyl-1~{H}-3-benzazepin-2-one
ZDF
ZDF
表記:N-ethyl-N-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(1H-pyrazol-1-yl)ethan-1-amine
組成式:C22 H29 N5 O
SMILES:Cc1ccc(cc1)C1(CCCC1)c1nc(CN(CC)CCn2cccn2)on1
InChi:InChI=1S/C22H29N5O/c1-3-26(15-16-27-14-6-13-23-27)17-20-24-21(25-28-20)22(11-4-5-12-22)19-9-7-18(2)8-10-19/h6-10,13-14H,3-5,11-12,15-17H2,1-2H3
定義日:2023-03-08
最終更新日:2023-09-29
公開日:2023-10-04
識別子（ID）:N-ethyl-N-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(1H-pyrazol-1-yl)ethan-1-amine
ZDK
ZDK
表記:1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(methoxymethyl)piperidine
組成式:C23 H27 N3 O2
SMILES:COCC1CCN(CC1)Cc1nc(no1)C(c1ccccc1)c1ccccc1
InChi:InChI=1S/C23H27N3O2/c1-27-17-18-12-14-26(15-13-18)16-21-24-23(25-28-21)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,18,22H,12-17H2,1H3
定義日:2023-03-08
最終更新日:2023-09-29
公開日:2023-10-04
識別子（ID）:1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(methoxymethyl)piperidine
ZE2
ZE2
表記:4-(hydroxymethyl)-1-(4-methoxy-5,6,7,8-tetrahydronaphthalene-1-sulfonyl)piperidin-4-ol
組成式:C17 H25 N O5 S
SMILES:OC1(CCN(CC1)S(=O)(=O)c1ccc(OC)c2CCCCc21)CO
InChi:InChI=1S/C17H25NO5S/c1-23-15-6-7-16(14-5-3-2-4-13(14)15)24(21,22)18-10-8-17(20,12-19)9-11-18/h6-7,19-20H,2-5,8-12H2,1H3
定義日:2023-03-08
最終更新日:2023-09-29
公開日:2023-10-04
識別子（ID）:4-(hydroxymethyl)-1-(4-methoxy-5,6,7,8-tetrahydronaphthalene-1-sulfonyl)piperidin-4-ol
K46
K46
表記:~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide
組成式:C19 H20 F3 N3 O
SMILES:CCC(=O)N[CH]1CN(c2ccc(cc2)C(F)(F)F)c3cccc(N)c3C1
InChi:InChI=1S/C19H20F3N3O/c1-2-18(26)24-13-10-15-16(23)4-3-5-17(15)25(11-13)14-8-6-12(7-9-14)19(20,21)22/h3-9,13H,2,10-11,23H2,1H3,(H,24,26)/t13-/m0/s1
定義日:2023-08-11
最終更新日:2023-09-29
公開日:2023-10-04
識別子（ID）:~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide
QOX
QOX
表記:1-oxo-1lambda~5~-quinoline
組成式:C9 H7 N O
SMILES:[O-][n+]1cccc2ccccc21
InChi:InChI=1S/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
定義日:2022-09-14
最終更新日:2023-09-29
公開日:2023-10-04
識別子（ID）:1-oxo-1lambda~5~-quinoline
OWO
OWO
表記:7-[2-fluoranyl-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine
組成式:C18 H16 F N5
SMILES:Cn1nc(C)c(c1C)c2cccc(c2F)c3ccnc4nc[nH]c34
InChi:InChI=1S/C18H16FN5/c1-10-15(11(2)24(3)23-10)14-6-4-5-12(16(14)19)13-7-8-20-18-17(13)21-9-22-18/h4-9H,1-3H3,(H,20,21,22)
定義日:2023-02-17
最終更新日:2023-09-29
公開日:2023-10-04
識別子（ID）:7-[2-fluoranyl-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine
P0M
P0M
表記:(2~{S})-2-azanyl-3-(7-oxidanyl-2-oxidanylidene-chromen-4-yl)propanoic acid
組成式:C12 H11 N O5
SMILES:N[CH](CC1=CC(=O)Oc2cc(O)ccc12)C(O)=O
InChi:InChI=1S/C12H11NO5/c13-9(12(16)17)3-6-4-11(15)18-10-5-7(14)1-2-8(6)10/h1-2,4-5,9,14H,3,13H2,(H,16,17)/t9-/m0/s1
定義日:2022-09-28
最終更新日:2023-09-29
公開日:2023-10-04
識別子（ID）:(2~{S})-2-azanyl-3-(7-oxidanyl-2-oxidanylidene-chromen-4-yl)propanoic acid
5D3
5D3
表記:10-(4-ethylphenyl)sulfonyl-~{N}-(thiophen-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,7,9,11-pentaen-7-amine
組成式:C20 H17 N5 O2 S3
SMILES:CCc1ccc(cc1)[S](=O)(=O)c2nnn3c4ccsc4c(NCc5sccc5)nc23
InChi:InChI=1S/C20H17N5O2S3/c1-2-13-5-7-15(8-6-13)30(26,27)20-19-22-18(21-12-14-4-3-10-28-14)17-16(9-11-29-17)25(19)24-23-20/h3-11H,2,12H2,1H3,(H,21,22)
定義日:2021-07-08
最終更新日:2023-09-29
公開日:2023-10-04
識別子（ID）:10-(4-ethylphenyl)sulfonyl-~{N}-(thiophen-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,7,9,11-pentaen-7-amine
LLR
LLR
表記:(~{S})-azanyl-[2-[[3-bromanyl-4-(diethylamino)phenyl]methyl]hydrazinyl]methanethiol
組成式:C12 H21 Br N4 S
SMILES:CCN(CC)c1ccc(CNN[CH](N)S)cc1Br
InChi:InChI=1S/C12H21BrN4S/c1-3-17(4-2)11-6-5-9(7-10(11)13)8-15-16-12(14)18/h5-7,12,15-16,18H,3-4,8,14H2,1-2H3/t12-/m0/s1
定義日:2022-11-25
最終更新日:2023-09-29
公開日:2023-10-04
識別子（ID）:(~{S})-azanyl-[2-[[3-bromanyl-4-(diethylamino)phenyl]methyl]hydrazinyl]methanethiol
LNI
LNI
表記:3-[dimethyl(oxidanyl)-$l^{4}-sulfanyl]propanoic acid
組成式:C5 H11 O3 S
SMILES:C[S+](C)(=O)CCC(O)=O
InChi:InChI=1S/C5H10O3S/c1-9(2,8)4-3-5(6)7/h3-4H2,1-2H3/p+1
別名:Dimethylsulfoxonium propionate
定義日:2022-12-01
最終更新日:2023-09-29
公開日:2023-10-04
識別子（ID）:3-[dimethyl(oxidanyl)-$l^{4}-sulfanyl]propanoic acid
TY6
TY6
表記:(2~{S},3~{R},4~{S},5~{S},6~{S})-6-[(2-azanylhydrazinyl)methyl]oxane-2,3,4,5-tetrol
組成式:C6 H15 N3 O5
SMILES:NNNC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C6H15N3O5/c7-9-8-1-2-3(10)4(11)5(12)6(13)14-2/h2-6,8-13H,1,7H2/t2-,3+,4-,5+,6-/m0/s1
定義日:2023-05-11
最終更新日:2023-09-29
公開日:2023-10-04
識別子（ID）:(2~{S},3~{R},4~{S},5~{S},6~{S})-6-[(2-azanylhydrazinyl)methyl]oxane-2,3,4,5-tetrol
P9F
P9F
表記:(2S)-2-[[(2S)-2-[(4-chloranylphenoxy)carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid
組成式:C25 H29 Cl N2 O5
SMILES:OC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC2CCCCC2)NC(=O)Oc3ccc(Cl)cc3
InChi:InChI=1S/C25H29ClN2O5/c26-19-11-13-20(14-12-19)33-25(32)28-21(15-17-7-3-1-4-8-17)23(29)27-22(24(30)31)16-18-9-5-2-6-10-18/h2,5-6,9-14,17,21-22H,1,3-4,7-8,15-16H2,(H,27,29)(H,28,32)(H,30,31)/t21-,22-/m0/s1
別名:(2~{S})-2-[[(2~{S})-2-[(4-chloranylphenoxy)carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid
定義日:2022-10-04
最終更新日:2023-09-29
公開日:2023-10-04
識別子（ID）:(2~{S})-2-[[(2~{S})-2-[(4-chloranylphenoxy)carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid
P9U
P9U
表記:(2S)-2-[[(2S)-2-[[3-chloranyl-4-[[3-phenyl-2-(phenylmethyl)propanoyl]amino]phenoxy]carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid
組成式:C41 H44 Cl N3 O6
SMILES:OC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC2CCCCC2)NC(=O)Oc3ccc(NC(=O)C(Cc4ccccc4)Cc5ccccc5)c(Cl)c3
InChi:InChI=1S/C41H44ClN3O6/c42-34-27-33(21-22-35(34)43-38(46)32(23-28-13-5-1-6-14-28)24-29-15-7-2-8-16-29)51-41(50)45-36(25-30-17-9-3-10-18-30)39(47)44-37(40(48)49)26-31-19-11-4-12-20-31/h1-2,4-8,11-16,19-22,27,30,32,36-37H,3,9-10,17-18,23-26H2,(H,43,46)(H,44,47)(H,45,50)(H,48,49)/t36-,37-/m0/s1
別名:(2~{S})-2-[[(2~{S})-2-[[3-chloranyl-4-[[3-phenyl-2-(phenylmethyl)propanoyl]amino]phenoxy]carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid
定義日:2022-10-04
最終更新日:2023-09-29
公開日:2023-10-04
識別子（ID）:(2~{S})-2-[[(2~{S})-2-[[3-chloranyl-4-[[3-phenyl-2-(phenylmethyl)propanoyl]amino]phenoxy]carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid
X5K
X5K
表記:N-{3-[1-(4-{[3-(cyclopropylamino)-3-oxopropyl](methyl)amino}-6-{methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-1,3,5-triazin-2-yl)piperidin-4-yl]propanoyl}-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
組成式:C48 H69 N13 O5 S
SMILES:Cc1n(C)nc(C)c1CN(C)c1nc(nc(n1)N(C)CCC(=O)NC1CC1)N1CCC(CC1)CCC(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(cc1)c1scnc1C)C(C)(C)C
InChi:InChI=1S/C48H69N13O5S/c1-29-37(31(3)59(9)56-29)27-58(8)46-53-45(57(7)21-20-40(64)51-35-15-16-35)54-47(55-46)60-22-18-32(19-23-60)12-17-39(63)52-42(48(4,5)6)44(66)61-26-36(62)24-38(61)43(65)49-25-33-10-13-34(14-11-33)41-30(2)50-28-67-41/h10-11,13-14,28,32,35-36,38,42,62H,12,15-27H2,1-9H3,(H,49,65)(H,51,64)(H,52,63)/t36-,38+,42-/m1/s1
定義日:2022-10-28
最終更新日:2023-09-29
公開日:2023-10-04
識別子（ID）:N-{3-[1-(4-{[3-(cyclopropylamino)-3-oxopropyl](methyl)amino}-6-{methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-1,3,5-triazin-2-yl)piperidin-4-yl]propanoyl}-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
N0U
N0U
表記:3-[bis(fluoranyl)methyl]-~{N}-methyl-~{N}-[(1~{R})-8-methyl-5-(3-methyl-1~{H}-indazol-6-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide
組成式:C27 H26 F2 N4 O
SMILES:CN([CH]1CCCc2c(ccc(C)c12)c3ccc4c(C)n[nH]c4c3)C(=O)c5ncccc5C(F)F
InChi:InChI=1S/C27H26F2N4O/c1-15-9-11-19(17-10-12-18-16(2)31-32-22(18)14-17)20-6-4-8-23(24(15)20)33(3)27(34)25-21(26(28)29)7-5-13-30-25/h5,7,9-14,23,26H,4,6,8H2,1-3H3,(H,31,32)/t23-/m1/s1
定義日:2022-08-11
最終更新日:2023-09-25
公開日:2022-08-31
識別子（ID）:3-[bis(fluoranyl)methyl]-~{N}-methyl-~{N}-[(1~{R})-8-methyl-5-(3-methyl-1~{H}-indazol-6-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide
LL8
LL8
表記:1-(6-methoxynaphthalen-2-yl)butane-1,3-dione
組成式:C15 H14 O3
SMILES:O=C(C)CC(=O)c1ccc2c(c1)ccc(OC)c2
InChi:InChI=1S/C15H14O3/c1-10(16)7-15(17)13-4-3-12-9-14(18-2)6-5-11(12)8-13/h3-6,8-9H,7H2,1-2H3
定義日:2011-11-16
最終更新日:2023-09-25
識別子（ID）:1-(6-methoxynaphthalen-2-yl)butane-1,3-dione
YM6
YM6
表記:1-[(2R)-4-(9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]methanamine
組成式:C14 H16 N6 O
SMILES:NC[CH]1CN(CCO1)c2ncnc3[nH]c4cnccc4c23
InChi:InChI=1S/C14H16N6O/c15-5-9-7-20(3-4-21-9)14-12-10-1-2-16-6-11(10)19-13(12)17-8-18-14/h1-2,6,8-9H,3-5,7,15H2,(H,17,18,19)/t9-/m1/s1
定義日:2011-06-06
最終更新日:2023-09-23
識別子（ID）:[(2~{R})-4-(4,6,8,11-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaen-3-yl)morpholin-2-yl]methanamine
ZRL
ZRL
表記:7-BROMO-2-PYRIDIN-4-YL-5H-THIENO[3,2-C]PYRIDIN-4-ONE
組成式:C12 H7 Br N2 O S
SMILES:BrC1=CNC(=O)c2cc(sc12)c3ccncc3
InChi:InChI=1S/C12H7BrN2OS/c13-9-6-15-12(16)8-5-10(17-11(8)9)7-1-3-14-4-2-7/h1-6H,(H,15,16)
定義日:2011-06-17
最終更新日:2023-09-23
公開日:2011-06-29
識別子（ID）:7-bromanyl-2-pyridin-4-yl-5~{H}-thieno[3,2-c]pyridin-4-one
ZSV
ZSV
表記:(R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium
組成式:C32 H35 N2 O8
SMILES:COc1ccc(CNC(=O)c2ccccc2C[NH+](CC=C)Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O)cc1
InChi:InChI=1S/C32H34N2O8/c1-3-16-34(18-22-6-4-5-7-26(22)31(37)33-17-21-8-11-24(40-2)12-9-21)19-23-10-14-27-30(29(23)32(38)39)41-20-25(42-27)13-15-28(35)36/h3-12,14,25H,1,13,15-20H2,2H3,(H,33,37)(H,35,36)(H,38,39)/p+1/t25-/m0/s1
定義日:2011-07-01
最終更新日:2023-09-23
識別子（ID）:[(2~{S})-5-carboxy-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium
ZSW
ZSW
表記:(R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium
組成式:C28 H35 N2 O7
SMILES:CC[CH](C)NC(=O)c1ccccc1C[NH+](CC=C)Cc2ccc3O[CH](CCC(O)=O)COc3c2C(O)=O
InChi:InChI=1S/C28H34N2O7/c1-4-14-30(15-19-8-6-7-9-22(19)27(33)29-18(3)5-2)16-20-10-12-23-26(25(20)28(34)35)36-17-21(37-23)11-13-24(31)32/h4,6-10,12,18,21H,1,5,11,13-17H2,2-3H3,(H,29,33)(H,31,32)(H,34,35)/p+1/t18-,21+/m1/s1
定義日:2011-07-01
最終更新日:2023-09-23
識別子（ID）:[2-[[(2~{R})-butan-2-yl]carbamoyl]phenyl]methyl-[[(2~{S})-5-carboxy-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium
XX2
XX2
表記:1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED
組成式:C6 H4 N O4
SMILES:O=[N+]([O-])C1=CC(O)C(=O)C=C1
InChi:InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,6,9H/t6-/m1/s1
定義日:2006-10-05
最終更新日:2023-09-23
識別子（ID）:(6R)-6-hydroxy-4-nitrocyclohexa-2,4-dien-1-one

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