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I2X
I2X
表記:6-(difluoromethyl)pyrimidin-4-ol
組成式:C5 H4 F2 N2 O
SMILES:Oc1cc(ncn1)C(F)F
InChi:InChI=1S/C5H4F2N2O/c6-5(7)3-1-4(10)9-2-8-3/h1-2,5H,(H,8,9,10)
別名:ISOTHIAZOLIDANONE ANALOGUE
定義日:2023-07-25
最終更新日:2024-08-09
公開日:2024-08-14
識別子（ID）:6-(difluoromethyl)pyrimidin-4-ol
I4Q
I4Q
表記:ethyl (2~{S})-2-benzamido-5-carbamimidamido-pentanoate
組成式:C15 H22 N4 O3
SMILES:CCOC(=O)[CH](CCCNC(N)=N)NC(=O)c1ccccc1
InChi:InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)/t12-/m0/s1
定義日:2022-06-03
最終更新日:2024-08-09
公開日:2024-08-14
識別子（ID）:ethyl (2~{S})-2-benzamido-5-carbamimidamido-pentanoate
IG8
IG8
表記:(3~{R})-3-oxidanyldecanoic acid
組成式:C10 H20 O3
SMILES:CCCCCCC[CH](O)CC(O)=O
InChi:InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m1/s1
定義日:2023-08-01
最終更新日:2024-08-09
公開日:2024-08-14
識別子（ID）:(3~{R})-3-oxidanyldecanoic acid
QDD
QDD
表記:2-(8-azanyl-2-methanoyl-quinolin-4-yl)ethanoic acid
組成式:C12 H10 N2 O4
SMILES:Nc1cccc2c(CC(O)=O)cc(nc12)C(O)=O
InChi:InChI=1S/C12H10N2O4/c13-8-3-1-2-7-6(5-10(15)16)4-9(12(17)18)14-11(7)8/h1-4H,5,13H2,(H,15,16)(H,17,18)
定義日:2018-10-24
最終更新日:2024-08-06
公開日:2019-09-18
識別子（ID）:8-azanyl-4-(2-hydroxy-2-oxoethyl)quinoline-2-carboxylic acid
QUJ
QUJ
表記:8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic acid
組成式:C14 H16 N2 O3
SMILES:CC(C)COc1cc(nc2c(N)cccc12)C(O)=O
InChi:InChI=1S/C14H16N2O3/c1-8(2)7-19-12-6-11(14(17)18)16-13-9(12)4-3-5-10(13)15/h3-6,8H,7,15H2,1-2H3,(H,17,18)
定義日:2016-05-24
最終更新日:2024-08-06
公開日:2017-03-01
識別子（ID）:8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic acid
QVE
QVE
表記:8-azanyl-4-(2-hydroxy-2-oxoethyloxy)quinoline-2-carboxylic acid
組成式:C12 H10 N2 O5
SMILES:Nc1cccc2c(OCC(O)=O)cc(nc12)C(O)=O
InChi:InChI=1S/C12H10N2O5/c13-7-3-1-2-6-9(19-5-10(15)16)4-8(12(17)18)14-11(6)7/h1-4H,5,13H2,(H,15,16)(H,17,18)
定義日:2016-05-24
最終更新日:2024-08-06
公開日:2017-03-01
識別子（ID）:8-azanyl-4-(2-hydroxy-2-oxoethyloxy)quinoline-2-carboxylic acid
QVS
QVS
表記:8-azanyl-4-oxidanyl-quinoline-2-carboxylic acid
組成式:C10 H8 N2 O3
SMILES:Nc1cccc2c(O)cc(nc12)C(O)=O
InChi:InChI=1S/C10H8N2O3/c11-6-3-1-2-5-8(13)4-7(10(14)15)12-9(5)6/h1-4H,11H2,(H,12,13)(H,14,15)
定義日:2016-05-24
最終更新日:2024-08-06
公開日:2017-03-01
識別子（ID）:8-azanyl-4-oxidanyl-quinoline-2-carboxylic acid
XN8
XN8
表記:3',4'-demethoxy-nogalose-1-hydroxy-nogalamycinone
組成式:C29 H32 O13
SMILES:CO[CH]1[CH](O[CH](C)[CH](O)[C]1(C)O)O[CH]2C[C](C)(O)[CH](C(=O)OC)c3cc4C(=O)c5c(O)ccc(O)c5C(=O)c4c(O)c23
InChi:InChI=1S/C29H32O13/c1-10-24(35)29(3,38)25(39-4)27(41-10)42-15-9-28(2,37)20(26(36)40-5)11-8-12-17(22(33)16(11)15)23(34)19-14(31)7-6-13(30)18(19)21(12)32/h6-8,10,15,20,24-25,27,30-31,33,35,37-38H,9H2,1-5H3/t10-,15-,20-,24-,25-,27-,28-,29+/m0/s1
別名:methyl (1R,2S,4S)-4-[(2R,3R,4R,5S,6S)-3-methoxy-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-methyl-2,5,7,10-tetrakis(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate
定義日:2023-11-06
最終更新日:2024-08-02
公開日:2024-08-07
識別子（ID）:methyl (1~{R},2~{S},4~{S})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-methoxy-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-methyl-2,5,7,10-tetrakis(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1~{H}-tetracene-1-carboxylate
Y60
Y60
表記:(2~{R})-2-(~{tert}-butylamino)-1-(3-chlorophenyl)propan-1-one
組成式:C13 H18 Cl N O
SMILES:C[CH](NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChi:InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m1/s1
定義日:2023-11-21
最終更新日:2024-08-02
公開日:2024-08-07
識別子（ID）:(2~{R})-2-(~{tert}-butylamino)-1-(3-chlorophenyl)propan-1-one
Y73
Y73
表記:N-[(2R,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosanamide
組成式:C42 H81 N O3
SMILES:O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCC/C=CCCCCCCCC
InChi:InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17?,37-35+/t40-,41-/m1/s1
定義日:2023-06-12
最終更新日:2024-08-02
公開日:2024-08-07
識別子（ID）:(15Z)-N-[(2R,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide
XA5
XA5
表記:N,N'-di(acridin-9-yl)butane-1,4-diamine
組成式:C30 H26 N4
SMILES:C(CCNc1c2ccccc2nc3ccccc13)CNc4c5ccccc5nc6ccccc46
InChi:InChI=1S/C30H26N4/c1-5-15-25-21(11-1)29(22-12-2-6-16-26(22)33-25)31-19-9-10-20-32-30-23-13-3-7-17-27(23)34-28-18-8-4-14-24(28)30/h1-8,11-18H,9-10,19-20H2,(H,31,33)(H,32,34)
定義日:2023-10-25
最終更新日:2024-08-02
公開日:2024-08-07
識別子（ID）:~{N},~{N}'-di(acridin-9-yl)butane-1,4-diamine
Y7K
Y7K
表記:(2R,4R,4aS,5aR,6S,7S,8R,9S,9aR,10aS)-2-methyl-6,8-bis(methylamino)-4-({[2-(oxan-4-yl)ethyl]amino}methyl)octahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4,4a,7,9(10aH)-tetrol
組成式:C22 H41 N3 O8
SMILES:CC1OC2OC3C(OC2(O)C(O)(CNCCC2CCOCC2)C1)C(NC)C(O)C(NC)C3O
InChi:InChI=1S/C22H41N3O8/c1-12-10-21(28,11-25-7-4-13-5-8-30-9-6-13)22(29)20(31-12)32-19-17(27)14(23-2)16(26)15(24-3)18(19)33-22/h12-20,23-29H,4-11H2,1-3H3/t12-,14-,15+,16+,17+,18-,19-,20+,21-,22-/m1/s1
定義日:2023-11-26
最終更新日:2024-08-02
公開日:2024-08-07
識別子（ID）:(2R,4R,4aS,5aR,6S,7S,8R,9S,9aR,10aS)-2-methyl-6,8-bis(methylamino)-4-({[2-(oxan-4-yl)ethyl]amino}methyl)octahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4,4a,7,9(10aH)-tetrol
Y9K
Y9K
表記:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-([1~1~,2~1~:2~3~,3~1~-terphenyl]-1~4~-yl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name)
組成式:C48 H51 N9 O16 P2
SMILES:Cc1cc2c(cc1C)N1C(O)CC(c3ccc(cc3)c3cccc(c3)c3ccccc3)C11C(=O)NC(=O)N=C1N2CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:InChI=1S/C48H51N9O16P2/c1-24-15-32-33(16-25(24)2)57-37(60)18-31(28-13-11-27(12-14-28)30-10-6-9-29(17-30)26-7-4-3-5-8-26)48(57)45(53-47(65)54-46(48)64)55(32)19-34(58)39(61)35(59)20-70-74(66,67)73-75(68,69)71-21-36-40(62)41(63)44(72-36)56-23-52-38-42(49)50-22-51-43(38)56/h3-17,22-23,31,34-37,39-41,44,58-63H,18-21H2,1-2H3,(H,66,67)(H,68,69)(H2,49,50,51)(H,54,64,65)/t31-,34-,35+,36+,37+,39-,40+,41+,44+,48-/m0/s1
定義日:2023-01-18
最終更新日:2024-08-02
公開日:2024-08-07
識別子（ID）:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-([1~1~,2~1~:2~3~,3~1~-terphenyl]-1~4~-yl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name)
UAX
UAX
表記:~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
組成式:C31 H41 N5 O7
SMILES:CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NCc4ccccc4)C1=O
InChi:InChI=1S/C31H41N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-25,37H,11-14,16-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)(H,35,42)/t21-,23+,24+,25+/m1/s1
別名:(S,S,R)-13b
定義日:2023-01-31
最終更新日:2024-08-02
公開日:2024-08-07
識別子（ID）:~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
YAF
YAF
表記:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-[3-(dimethylcarbamoyl)phenyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
組成式:C39 H48 N10 O17 P2
SMILES:CN(C)C(=O)c1cccc(c1)C1CC(O)N2c3cc(C)c(C)cc3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C3=NC(=O)NC(=O)C123
InChi:InChI=1S/C39H48N10O17P2/c1-17-8-22-23(9-18(17)2)49-27(52)11-21(19-6-5-7-20(10-19)34(56)46(3)4)39(49)36(44-38(58)45-37(39)57)47(22)12-24(50)29(53)25(51)13-63-67(59,60)66-68(61,62)64-14-26-30(54)31(55)35(65-26)48-16-43-28-32(40)41-15-42-33(28)48/h5-10,15-16,21,24-27,29-31,35,50-55H,11-14H2,1-4H3,(H,59,60)(H,61,62)(H2,40,41,42)(H,45,57,58)/t21-,24-,25+,26+,27+,29-,30+,31+,35+,39-/m0/s1
定義日:2023-01-19
最終更新日:2024-08-02
公開日:2024-08-07
識別子（ID）:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-[3-(dimethylcarbamoyl)phenyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
YAO
YAO
表記:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-(3-benzamidophenyl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
組成式:C43 H48 N10 O17 P2
SMILES:O=C(Nc1cccc(c1)C1CC(O)N2c3cc(C)c(C)cc3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C3=NC(=O)NC(=O)C123)c1ccccc1
InChi:InChI=1S/C43H48N10O17P2/c1-20-11-26-27(12-21(20)2)53-31(56)14-25(23-9-6-10-24(13-23)48-38(60)22-7-4-3-5-8-22)43(53)40(49-42(62)50-41(43)61)51(26)15-28(54)33(57)29(55)16-67-71(63,64)70-72(65,66)68-17-30-34(58)35(59)39(69-30)52-19-47-32-36(44)45-18-46-37(32)52/h3-13,18-19,25,28-31,33-35,39,54-59H,14-17H2,1-2H3,(H,48,60)(H,63,64)(H,65,66)(H2,44,45,46)(H,50,61,62)/t25-,28-,29+,30+,31+,33-,34+,35+,39+,43-/m0/s1
定義日:2023-01-20
最終更新日:2024-08-02
公開日:2024-08-07
識別子（ID）:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-(3-benzamidophenyl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
XEF
XEF
表記:5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloranyl-1,3-dihydroindol-2-one
組成式:C21 H21 Cl N4 O S
SMILES:Clc1cc2NC(=O)Cc2cc1CCN3CCN(CC3)c4nsc5ccccc45
InChi:InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)
定義日:2023-10-31
最終更新日:2024-08-02
公開日:2024-08-07
識別子（ID）:5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloranyl-1,3-dihydroindol-2-one
VZX
VZX
表記:~{N},~{N}'-di(acridin-9-yl)pentane-1,5-diamine
組成式:C31 H28 N4
SMILES:C(CCNc1c2ccccc2nc3ccccc13)CCNc4c5ccccc5nc6ccccc46
InChi:InChI=1S/C31H28N4/c1(10-20-32-30-22-12-2-6-16-26(22)34-27-17-7-3-13-23(27)30)11-21-33-31-24-14-4-8-18-28(24)35-29-19-9-5-15-25(29)31/h2-9,12-19H,1,10-11,20-21H2,(H,32,34)(H,33,35)
定義日:2023-09-07
最終更新日:2024-08-02
公開日:2024-08-07
識別子（ID）:~{N},~{N}'-di(acridin-9-yl)pentane-1,5-diamine
XF6
XF6
表記:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(4aS)-7,8-dimethyl-5-(3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}propanoyl)-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
組成式:C40 H46 N12 O17 P2 S
SMILES:Cc1nnc(NC(=O)c2ccc(CCC(=O)N3c4cc(C)c(C)cc4N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC4OC(n5cnc6c(N)ncnc65)C(O)C4O)C4=NC(=O)NC(=O)C43)cc2)s1
InChi:InChI=1S/C40H46N12O17P2S/c1-17-10-22-23(11-18(17)2)52(27(55)9-6-20-4-7-21(8-5-20)36(59)47-40-49-48-19(3)72-40)29-35(45-39(61)46-37(29)60)50(22)12-24(53)30(56)25(54)13-66-70(62,63)69-71(64,65)67-14-26-31(57)32(58)38(68-26)51-16-44-28-33(41)42-15-43-34(28)51/h4-5,7-8,10-11,15-16,24-26,29-32,38,53-54,56-58H,6,9,12-14H2,1-3H3,(H,62,63)(H,64,65)(H2,41,42,43)(H,46,60,61)(H,47,49,59)/t24-,25+,26+,29?,30-,31+,32+,38+/m0/s1
定義日:2023-10-31
最終更新日:2024-08-02
公開日:2024-08-07
識別子（ID）:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(4aS)-7,8-dimethyl-5-(3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}propanoyl)-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
V9F
V9F
表記:Marbostat 200
組成式:C29 H33 N5 O6
SMILES:CN1C(=O)[N]2Cc3n(Cc4ccc(cc4)C(=O)NO)c5ccc(OCCN6CCOCC6)cc5c3[C](C)(C2)C1=O
InChi:InChI=1S/C29H33N5O6/c1-29-18-33(28(37)31(2)27(29)36)17-24-25(29)22-15-21(40-14-11-32-9-12-39-13-10-32)7-8-23(22)34(24)16-19-3-5-20(6-4-19)26(35)30-38/h3-8,15,38H,9-14,16-18H2,1-2H3,(H,30,35)/t29-/m1/s1
定義日:2023-09-11
最終更新日:2024-08-02
公開日:2024-08-07
JGO
JGO
表記:meso-2,6-diaminopimelic acid NH2
組成式:C7 H15 N3 O3
SMILES:N[CH](CCC[CH](N)C(O)=O)C(N)=O
InChi:InChI=1S/C7H15N3O3/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H2,10,11)(H,12,13)/t4-,5+/m1/s1
別名:(2S,6R)-2,6,7-tris(azanyl)-7-oxidanylidene-heptanoic acid
定義日:2023-08-07
最終更新日:2024-08-02
公開日:2024-08-07
識別子（ID）:(2~{S},6~{R})-2,6,7-tris(azanyl)-7-oxidanylidene-heptanoic acid
X56
X56
表記:(6~{R},7~{R})-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxidanylidene-7-[2-(1,2,3,4-tetrazol-1-yl)ethanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
組成式:C14 H14 N8 O4 S3
SMILES:Cc1sc(SCC2=C(N3[CH](SC2)[CH](NC(=O)Cn4cnnn4)C3=O)C(O)=O)nn1
InChi:InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1
別名:cefazolin
定義日:2023-10-30
最終更新日:2024-08-02
公開日:2024-08-07
識別子（ID）:(6~{R},7~{R})-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxidanylidene-7-[2-(1,2,3,4-tetrazol-1-yl)ethanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
XN0
XN0
表記:3',4'-demethoxy-nogalose-nogalamycinone
組成式:C29 H32 O12
SMILES:CO[CH]1[CH](O[CH](C)[CH](O)[C]1(C)O)O[CH]2C[C](C)(O)[CH](C(=O)OC)c3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23
InChi:InChI=1S/C29H32O12/c1-11-24(34)29(3,37)25(38-4)27(40-11)41-16-10-28(2,36)20(26(35)39-5)13-9-14-19(23(33)18(13)16)22(32)17-12(21(14)31)7-6-8-15(17)30/h6-9,11,16,20,24-25,27,30,33-34,36-37H,10H2,1-5H3/t11-,16-,20-,24-,25-,27-,28-,29+/m0/s1
別名:methyl (1R,2S,4S)-4-[(2R,3R,4R,5S,6S)-3-methoxy-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-methyl-2,5,7-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate
定義日:2023-11-06
最終更新日:2024-08-02
公開日:2024-08-07
識別子（ID）:methyl (1~{R},2~{S},4~{S})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-methoxy-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-methyl-2,5,7-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1~{H}-tetracene-1-carboxylate
FUW
FUW
表記:(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-hept-3-ynyl)phenyl]pent-2-enylidene]cyclohexane-1,3-diol
組成式:C26 H34 O3
SMILES:CCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCC#CCC(C)(C)O)c2
InChi:InChI=1S/C26H34O3/c1-5-21(13-14-22-17-24(27)18-25(28)19(22)2)23-12-9-11-20(16-23)10-7-6-8-15-26(3,4)29/h9,11-14,16,24-25,27-29H,2,5,7,10,15,17-18H2,1,3-4H3/b21-13+,22-14-/t24-,25-/m0/s1
定義日:2023-07-20
最終更新日:2024-08-02
公開日:2024-08-07
識別子（ID）:(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-hept-3-ynyl)phenyl]pent-2-enylidene]cyclohexane-1,3-diol
5I7
5I7
表記:(phenylmethyl) ~{N}-[(2~{S})-6-[[(2~{R},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-6-oxidanyl-2-tridecyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]amino]-1-oxidanylidene-1-[2-(triethyl-$l^{4}-azanyl)ethylamino]hexan-2-yl]carbamate
組成式:C51 H86 N9 O16 P2 S
SMILES:CC[N+](CC)(CC)CCNC(=O)C(NC(=O)OCc1ccccc1)CCCCNC1(OC2C(O)C(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)OC2S1)CCCCCCCCCCCCC
InChi:InChI=1S/C51H85N9O16P2S/c1-5-9-10-11-12-13-14-15-16-17-22-27-51(57-28-23-21-26-37(47(64)53-29-30-60(6-2,7-3)8-4)58-50(65)70-31-36-24-19-18-20-25-36)75-44-42(62)39(74-49(44)79-51)33-72-78(68,69)76-77(66,67)71-32-38-41(61)43(63)48(73-38)59-35-56-40-45(52)54-34-55-46(40)59/h18-20,24-25,34-35,37-39,41-44,48-49,57,61-63H,5-17,21-23,26-33H2,1-4H3,(H5-,52,53,54,55,58,64,65,66,67,68,69)/p+1/t37-,38+,39+,41+,42+,43+,44+,48+,49+,51+/m0/s1
定義日:2021-07-20
最終更新日:2024-08-02
公開日:2024-08-07
識別子（ID）:2-{[(2S)-6-{[(2R,3aR,5R,6R,6aR)-5-({[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-6-hydroxy-2-tridecyltetrahydro-2H-furo[2,3-d][1,3]oxathiol-2-yl]amino}-2-{[(benzyloxy)carbonyl]amino}hexanoyl]amino}-N,N,N-triethylethan-1-aminium (non-preferred name)

224931

件を2024-09-11に公開中

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