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WJW
WJW
表記:(2~{R},4~{R},5~{R},6~{R})-2-[(2~{R},4~{R},5~{R},6~{R})-5-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-acetamido-6-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-5-oxidanyl-oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{S})-3-dodecanoyloxydodecanoyl]oxy-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-heptanoyloxynonanoyl]amino]-3-oxidanyl-4-[(3~{R})-3-oxidanyloctanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-5-[[(3~{S})-3-[(3~{R})-3-oxidanyldodecanoyl]oxydecanoyl]amino]-3-phosphonooxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid
組成式:C114 H199 N3 O54 P2
SMILES:CCCCCCCCCCCC(=O)O[CH](CCCCCCCCC)CC(=O)O[CH]1[CH](NC(=O)C[CH](CCCCCCC)OC(=O)C[CH](O)CCCCCCCCC)[CH](OC[CH]2O[CH](O[P](O)(O)=O)[CH](NC(=O)C[CH](CCCCCC)OC(=O)CCCCCC)[CH](OC(=O)C[CH](O)CCCCC)[CH]2O)O[CH](CO[C]3(C[CH](O[C]4(C[CH](O)[CH](O)[CH](O4)[CH](O)CO)C(O)=O)[CH](O[C]5(C[CH](O[CH]6O[CH]([CH](O)[CH](O)[CH]6NC(C)=O)C(O)=O)[CH](O)[CH](O5)[CH](O)CO)C(O)=O)[CH](O3)[CH](O)CO)C(O)=O)[CH]1O[P](O)(O)=O
InChi:InChI=1S/C114H199N3O54P2/c1-9-16-23-29-32-33-36-40-47-54-85(131)157-73(52-45-39-35-31-25-18-11-3)59-88(134)163-103-91(117-83(129)58-72(51-44-37-26-19-12-4)158-86(132)55-70(123)49-42-38-34-30-24-17-10-2)106(154-66-80-94(137)102(162-87(133)56-69(122)48-41-22-15-7)90(108(160-80)171-173(151,152)153)116-82(128)57-71(50-43-27-20-13-5)156-84(130)53-46-28-21-14-6)161-81(101(103)170-172(148,149)150)67-155-112(109(142)143)62-79(165-113(110(144)145)60-74(124)92(135)97(166-113)75(125)63-118)100(99(168-112)77(127)65-120)169-114(111(146)147)61-78(93(136)98(167-114)76(126)64-119)159-107-89(115-68(8)121)95(138)96(139)104(164-107)105(140)141/h69-81,89-104,106-108,118-120,122-127,135-139H,9-67H2,1-8H3,(H,115,121)(H,116,128)(H,117,129)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H2,148,149,150)(H2,151,152,153)/t69-,70-,71-,72+,73+,74-,75-,76-,77-,78-,79-,80-,81-,89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104+,106-,107-,108-,112-,113-,114+/m1/s1
定義日:2023-10-05
最終更新日:2023-12-29
公開日:2024-01-03
識別子（ID）:(2~{R},4~{R},5~{R},6~{R})-2-[(2~{R},4~{R},5~{R},6~{R})-5-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-acetamido-6-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-5-oxidanyl-oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{S})-3-dodecanoyloxydodecanoyl]oxy-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-heptanoyloxynonanoyl]amino]-3-oxidanyl-4-[(3~{R})-3-oxidanyloctanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-5-[[(3~{S})-3-[(3~{R})-3-oxidanyldodecanoyl]oxydecanoyl]amino]-3-phosphonooxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid
YX9
YX9
表記:(5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
組成式:C21 H29 F2 N5 O2
SMILES:FC(F)(c1ccccc1)C(O)CCC1CCC(=O)N1CCCCCCc1nnn[NH]1
InChi:InChI=1S/C21H29F2N5O2/c22-21(23,16-8-4-3-5-9-16)18(29)13-11-17-12-14-20(30)28(17)15-7-2-1-6-10-19-24-26-27-25-19/h3-5,8-9,17-18,29H,1-2,6-7,10-15H2,(H,24,25,26,27)/t17-,18+/m0/s1
定義日:2023-03-02
最終更新日:2023-12-29
公開日:2024-01-03
識別子（ID）:(5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
V9E
V9E
表記:4-chloranyl-6-[1-methyl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrimidin-2-amine
組成式:C13 H12 Cl N5 S
SMILES:Cn1cc(Cc2sccc2)c(n1)c3cc(Cl)nc(N)n3
InChi:InChI=1S/C13H12ClN5S/c1-19-7-8(5-9-3-2-4-20-9)12(18-19)10-6-11(14)17-13(15)16-10/h2-4,6-7H,5H2,1H3,(H2,15,16,17)
定義日:2023-02-27
最終更新日:2023-12-29
公開日:2024-01-03
識別子（ID）:4-chloranyl-6-[1-methyl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrimidin-2-amine
VB6
VB6
表記:Zosurabalpin
組成式:C43 H50 N8 O5 S
SMILES:O=C(O)c1ccc(cc1)c1cccc2Sc3ncccc3CNC(CCCN)C(=O)NC(CCCCN)C(=O)N(C)C(Cc3c[NH]c4ccccc43)C(=O)NCc12
InChi:InChI=1S/C43H50N8O5S/c1-51-37(23-30-25-47-34-12-3-2-10-32(30)34)40(53)49-26-33-31(27-16-18-28(19-17-27)43(55)56)11-6-15-38(33)57-41-29(9-8-22-46-41)24-48-35(14-7-21-45)39(52)50-36(42(51)54)13-4-5-20-44/h2-3,6,8-12,15-19,22,25,35-37,47-48H,4-5,7,13-14,20-21,23-24,26,44-45H2,1H3,(H,49,53)(H,50,52)(H,55,56)/t35-,36-,37-/m0/s1
別名:4-{(7S,10S,13S)-10-(4-aminobutyl)-7-(3-aminopropyl)-13-[(1H-indol-3-yl)methyl]-12-methyl-8,11,14-trioxo-5,6,7,8,9,10,11,12,13,14,15,16-dodecahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecin-17-yl}benzoic acid
定義日:2023-01-09
最終更新日:2023-12-29
公開日:2024-01-03
識別子（ID）:4-{(7S,10S,13S)-10-(4-aminobutyl)-7-(3-aminopropyl)-13-[(1H-indol-3-yl)methyl]-12-methyl-8,11,14-trioxo-5,6,7,8,9,10,11,12,13,14,15,16-dodecahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecin-17-yl}benzoic acid
X6Q
X6Q
表記:(1M)-3'-(benzyloxy)-5-[2-(methylamino)-2-oxoethoxy][1,1'-biphenyl]-3,4'-dicarboxylic acid
組成式:C24 H21 N O7
SMILES:O=C(O)c1cc(cc(OCC(=O)NC)c1)c1cc(OCc2ccccc2)c(cc1)C(=O)O
InChi:InChI=1S/C24H21NO7/c1-25-22(26)14-31-19-10-17(9-18(11-19)23(27)28)16-7-8-20(24(29)30)21(12-16)32-13-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,25,26)(H,27,28)(H,29,30)
定義日:2023-06-02
最終更新日:2023-12-29
公開日:2024-01-03
識別子（ID）:(1M)-3'-(benzyloxy)-5-[2-(methylamino)-2-oxoethoxy][1,1'-biphenyl]-3,4'-dicarboxylic acid
WPR
WPR
表記:7-[5-[1-(cyclopropylmethyl)-3,5-dimethyl-pyrazol-4-yl]pyridin-3-yl]-1~{H}-imidazo[4,5-b]pyridine
組成式:C20 H20 N6
SMILES:Cc1nn(CC2CC2)c(C)c1c3cncc(c3)c4ccnc5nc[nH]c45
InChi:InChI=1S/C20H20N6/c1-12-18(13(2)26(25-12)10-14-3-4-14)16-7-15(8-21-9-16)17-5-6-22-20-19(17)23-11-24-20/h5-9,11,14H,3-4,10H2,1-2H3,(H,22,23,24)
定義日:2023-10-10
最終更新日:2023-12-29
公開日:2024-01-03
識別子（ID）:7-[5-[1-(cyclopropylmethyl)-3,5-dimethyl-pyrazol-4-yl]pyridin-3-yl]-1~{H}-imidazo[4,5-b]pyridine
U4I
U4I
表記:N-(3-acetamidophenyl)-N~2~-[3-(difluoromethyl)-5-methylbenzene-1-sulfonyl]-N~2~-methylglycinamide
組成式:C19 H21 F2 N3 O4 S
SMILES:O=S(=O)(N(C)CC(=O)Nc1cccc(NC(C)=O)c1)c1cc(C)cc(c1)C(F)F
InChi:InChI=1S/C19H21F2N3O4S/c1-12-7-14(19(20)21)9-17(8-12)29(27,28)24(3)11-18(26)23-16-6-4-5-15(10-16)22-13(2)25/h4-10,19H,11H2,1-3H3,(H,22,25)(H,23,26)
定義日:2023-08-30
最終更新日:2023-12-29
公開日:2024-01-03
識別子（ID）:N-(3-acetamidophenyl)-N~2~-[3-(difluoromethyl)-5-methylbenzene-1-sulfonyl]-N~2~-methylglycinamide
W8I
W8I
表記:1-{6-[(2,3-dichlorophenyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-4-methylpiperidin-4-amine
組成式:C19 H19 Cl2 N5 S
SMILES:Clc1cccc(Sc2ccc3nc(cnc3n2)N2CCC(C)(N)CC2)c1Cl
InChi:InChI=1S/C19H19Cl2N5S/c1-19(22)7-9-26(10-8-19)15-11-23-18-13(24-15)5-6-16(25-18)27-14-4-2-3-12(20)17(14)21/h2-6,11H,7-10,22H2,1H3
定義日:2023-09-27
最終更新日:2023-12-29
公開日:2024-01-03
識別子（ID）:1-{6-[(2,3-dichlorophenyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-4-methylpiperidin-4-amine
Y75
Y75
表記:(7S,10S,13S,17P)-10-(4-aminobutyl)-7-(3-aminopropyl)-17-(6-aminopyridin-3-yl)-20-chloro-13-[(1H-indol-3-yl)methyl]-12-methyl-6,7,9,10,12,13,15,16-octahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecine-8,11,14(5H)-trione
組成式:C41 H49 Cl N10 O3 S
SMILES:Nc1ccc(cn1)c1ccc(Cl)c2Sc3ncccc3CNC(CCCN)C(=O)NC(CCCCN)C(=O)N(C)C(Cc3c[NH]c4ccccc43)C(=O)NCc12
InChi:InChI=1S/C41H49ClN10O3S/c1-52-35(20-27-23-47-32-10-3-2-9-29(27)32)39(54)50-24-30-28(25-13-16-36(45)49-21-25)14-15-31(42)37(30)56-40-26(8-7-19-46-40)22-48-33(12-6-18-44)38(53)51-34(41(52)55)11-4-5-17-43/h2-3,7-10,13-16,19,21,23,33-35,47-48H,4-6,11-12,17-18,20,22,24,43-44H2,1H3,(H2,45,49)(H,50,54)(H,51,53)/t33-,34-,35-/m0/s1
定義日:2023-01-09
最終更新日:2023-12-29
公開日:2024-01-03
識別子（ID）:(7S,10S,13S,17P)-10-(4-aminobutyl)-7-(3-aminopropyl)-17-(6-aminopyridin-3-yl)-20-chloro-13-[(1H-indol-3-yl)methyl]-12-methyl-6,7,9,10,12,13,15,16-octahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecine-8,11,14(5H)-trione
WAB
WAB
表記:(3S,4S)-8-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
組成式:C21 H24 Cl N7 O S
SMILES:Nc1nccc(Sc2ccc3nc(cnc3n2)N2CCC3(CC2)COC(C)C3N)c1Cl
InChi:InChI=1S/C21H24ClN7OS/c1-12-18(23)21(11-30-12)5-8-29(9-6-21)15-10-26-20-13(27-15)2-3-16(28-20)31-14-4-7-25-19(24)17(14)22/h2-4,7,10,12,18H,5-6,8-9,11,23H2,1H3,(H2,24,25)/t12-,18+/m0/s1
定義日:2023-09-28
最終更新日:2023-12-29
公開日:2024-01-03
識別子（ID）:(3S,4S)-8-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
U7D
U7D
表記:1-(4-methylpyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
組成式:C14 H12 F3 N3 S
SMILES:Cc1ccnc(NC(=S)Nc2cccc(c2)C(F)(F)F)c1
InChi:InChI=1S/C14H12F3N3S/c1-9-5-6-18-12(7-9)20-13(21)19-11-4-2-3-10(8-11)14(15,16)17/h2-8H,1H3,(H2,18,19,20,21)
別名:CHEMBL2134995
定義日:2023-09-07
最終更新日:2023-12-29
公開日:2024-01-03
識別子（ID）:1-(4-methylpyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
PQX
PQX
表記:1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxylic acid
組成式:C18 H21 N O2
SMILES:C[CH](N1CCC(CC1)C(O)=O)c2cccc3ccccc23
InChi:InChI=1S/C18H21NO2/c1-13(19-11-9-15(10-12-19)18(20)21)16-8-4-6-14-5-2-3-7-17(14)16/h2-8,13,15H,9-12H2,1H3,(H,20,21)/t13-/m1/s1
定義日:2023-03-07
最終更新日:2023-12-29
公開日:2024-01-03
識別子（ID）:1-[(1~{R})-1-naphthalen-1-ylethyl]piperidine-4-carboxylic acid
ZWS
ZWS
表記:[(5P)-5-{3-[(2R)-butan-2-yl]-7-[(2-methoxyethoxy)carbonyl]-2-oxo-5,6,7,8-tetrahydro-1,7-naphthyridin-1(2H)-yl}-2-oxopyridin-1(2H)-yl]acetic acid
組成式:C23 H29 N3 O7
SMILES:O=C(O)CN1C=C(C=CC1=O)N1C(=O)C(=CC=2CCN(CC1=2)C(=O)OCCOC)C(C)CC
InChi:InChI=1S/C23H29N3O7/c1-4-15(2)18-11-16-7-8-24(23(31)33-10-9-32-3)13-19(16)26(22(18)30)17-5-6-20(27)25(12-17)14-21(28)29/h5-6,11-12,15H,4,7-10,13-14H2,1-3H3,(H,28,29)/t15-/m1/s1
定義日:2023-04-13
最終更新日:2023-12-29
公開日:2024-01-03
識別子（ID）:[(5P)-5-{3-[(2R)-butan-2-yl]-7-[(2-methoxyethoxy)carbonyl]-2-oxo-5,6,7,8-tetrahydro-1,7-naphthyridin-1(2H)-yl}-2-oxopyridin-1(2H)-yl]acetic acid
MG3
MG3
表記:(7S,10S,13S)-10-(4-aminobutyl)-7-(3-aminopropyl)-17,20-dichloro-13-[(1H-indol-3-yl)methyl]-12-methyl-6,7,9,10,12,13,15,16-octahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecine-8,11,14(5H)-trione
組成式:C36 H44 Cl2 N8 O3 S
SMILES:Clc1ccc(Cl)c2CNC(=O)C(Cc3c[NH]c4ccccc43)N(C)C(=O)C(CCCCN)NC(=O)C(NCc3cccnc3Sc12)CCCN
InChi:InChI=1S/C36H44Cl2N8O3S/c1-46-31(18-23-20-42-28-10-3-2-9-24(23)28)34(48)44-21-25-26(37)13-14-27(38)32(25)50-35-22(8-7-17-41-35)19-43-29(12-6-16-40)33(47)45-30(36(46)49)11-4-5-15-39/h2-3,7-10,13-14,17,20,29-31,42-43H,4-6,11-12,15-16,18-19,21,39-40H2,1H3,(H,44,48)(H,45,47)/t29-,30-,31-/m0/s1
定義日:2023-01-09
最終更新日:2023-12-29
公開日:2024-01-03
識別子（ID）:(7S,10S,13S)-10-(4-aminobutyl)-7-(3-aminopropyl)-17,20-dichloro-13-[(1H-indol-3-yl)methyl]-12-methyl-6,7,9,10,12,13,15,16-octahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecine-8,11,14(5H)-trione
7XZ
7XZ
表記:2-[2-hydroxy-2-oxoethyl-[3-(7-methoxy-4-methyl-2-oxidanylidene-chromen-3-yl)propanoyl]amino]ethanoic acid
組成式:C18 H19 N O8
SMILES:COc1ccc2C(=C(CCC(=O)N(CC(O)=O)CC(O)=O)C(=O)Oc2c1)C
InChi:InChI=1S/C18H19NO8/c1-10-12-4-3-11(26-2)7-14(12)27-18(25)13(10)5-6-15(20)19(8-16(21)22)9-17(23)24/h3-4,7H,5-6,8-9H2,1-2H3,(H,21,22)(H,23,24)
別名:ZINC2104681
定義日:2023-03-15
最終更新日:2023-12-29
公開日:2024-01-03
識別子（ID）:2-[2-hydroxy-2-oxoethyl-[3-(7-methoxy-4-methyl-2-oxidanylidene-chromen-3-yl)propanoyl]amino]ethanoic acid
EKY
EKY
表記:2-{4-[(2,5-difluorophenyl)methoxy]phenoxy}-5-ethoxyaniline
組成式:C21 H19 F2 N O3
SMILES:Fc1cc(COc2ccc(cc2)Oc2ccc(cc2N)OCC)c(F)cc1
InChi:InChI=1S/C21H19F2NO3/c1-2-25-18-8-10-21(20(24)12-18)27-17-6-4-16(5-7-17)26-13-14-11-15(22)3-9-19(14)23/h3-12H,2,13,24H2,1H3
定義日:2023-04-26
最終更新日:2023-12-29
公開日:2024-01-03
識別子（ID）:2-{4-[(2,5-difluorophenyl)methoxy]phenoxy}-5-ethoxyaniline
FEI
FEI
表記:2-[3-[5-[(E)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxidanylidene-3-(2-sulfoethylamino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoylamino]ethanesulfonic acid
組成式:C37 H46 N6 O10 S2
SMILES:CC1=C(C=C)C(NC1=O)=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)NCC[S](O)(=O)=O)c(CCC(=O)NCC[S](O)(=O)=O)c2C
InChi:InChI=1S/C37H46N6O10S2/c1-7-24-23(6)36(46)43-31(24)18-29-22(5)27(10-12-35(45)39-14-16-55(51,52)53)33(41-29)19-32-26(9-11-34(44)38-13-15-54(48,49)50)21(4)28(40-32)17-30-20(3)25(8-2)37(47)42-30/h7-8,17-18,40-41H,1-2,9-16,19H2,3-6H3,(H,38,44)(H,39,45)(H,42,47)(H,43,46)(H,48,49,50)(H,51,52,53)/b30-17+,31-18-
別名:bilirubin ditaurate
定義日:2023-07-05
最終更新日:2023-12-29
公開日:2024-01-03
識別子（ID）:2-[3-[5-[(~{E})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxidanylidene-3-(2-sulfoethylamino)propyl]-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoylamino]ethanesulfonic acid
I7M
I7M
表記:3-[(1~{S})-1-[6-methoxy-3-methyl-5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]oxy-2,3-dihydro-1~{H}-inden-4-yl]-2-methyl-~{N}-[5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]benzamide
組成式:C41 H47 N7 O5
SMILES:COc1nc(O[CH]2CCc3c2cccc3c4cccc(C(=O)Nc5ccc(CNC[CH]6CCC(=O)N6)cn5)c4C)c(C)cc1CNC[CH]7CCC(=O)N7
InChi:InChI=1S/C41H47N7O5/c1-24-18-27(21-43-23-29-12-17-38(50)46-29)41(52-3)48-40(24)53-35-14-13-33-32(8-5-9-34(33)35)30-6-4-7-31(25(30)2)39(51)47-36-15-10-26(20-44-36)19-42-22-28-11-16-37(49)45-28/h4-10,15,18,20,28-29,35,42-43H,11-14,16-17,19,21-23H2,1-3H3,(H,45,49)(H,46,50)(H,44,47,51)/t28-,29-,35-/m0/s1
定義日:2023-07-27
最終更新日:2023-12-29
公開日:2024-01-03
識別子（ID）:3-[(1~{S})-1-[6-methoxy-3-methyl-5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]oxy-2,3-dihydro-1~{H}-inden-4-yl]-2-methyl-~{N}-[5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]benzamide
UCH
UCH
表記:1-pyridin-4-ylpiperidine-4-carboxylic acid
組成式:C11 H14 N2 O2
SMILES:OC(=O)C1CCN(CC1)c2ccncc2
InChi:InChI=1S/C11H14N2O2/c14-11(15)9-3-7-13(8-4-9)10-1-5-12-6-2-10/h1-2,5-6,9H,3-4,7-8H2,(H,14,15)
定義日:2023-05-26
最終更新日:2023-12-22
公開日:2023-12-27
識別子（ID）:1-pyridin-4-ylpiperidine-4-carboxylic acid
X0F
X0F
表記:2-oxo-2-hydroadenosine 5'-(tetrahydrogen triphosphate)
組成式:C10 H16 N5 O14 P3
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)NC(=O)N=C32)C(O)C1O
InChi:InChI=1S/C10H16N5O14P3/c11-7-4-8(14-10(18)13-7)15(2-12-4)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
定義日:2023-05-25
最終更新日:2023-12-22
公開日:2023-12-27
識別子（ID）:2-oxo-2-hydroadenosine 5'-(tetrahydrogen triphosphate)
VLK
VLK
表記:(2R)-2-[[methanoyl(oxidanyl)amino]methyl]-N-[(2S)-3-methyl-1-oxidanylidene-1-[2-(sulfanylmethyl)pyrrolidin-1-yl]butan-2-yl]heptanamide
組成式:C19 H35 N3 O4 S
SMILES:CCCCC[CH](CN(O)C=O)C(=O)N[CH](C(C)C)C(=O)N1CCCC1CS
InChi:InChI=1S/C19H35N3O4S/c1-4-5-6-8-15(11-21(26)13-23)18(24)20-17(14(2)3)19(25)22-10-7-9-16(22)12-27/h13-17,26-27H,4-12H2,1-3H3,(H,20,24)/t15-,16?,17+/m1/s1
定義日:2023-03-15
最終更新日:2023-12-22
公開日:2023-12-27
識別子（ID）:(2~{R})-2-[[methanoyl(oxidanyl)amino]methyl]-~{N}-[(2~{S})-3-methyl-1-oxidanylidene-1-[2-(sulfanylmethyl)pyrrolidin-1-yl]butan-2-yl]heptanamide
X0O
X0O
表記:[[(2~{R},3~{S},4~{R},5~{S})-5-(4-azanyl-1-methyl-2-oxidanylidene-pyrimidin-5-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
組成式:C10 H18 N3 O14 P3
SMILES:CN1C=C([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)C(=NC1=O)N
InChi:InChI=1S/C10H18N3O14P3/c1-13-2-4(9(11)12-10(13)16)8-7(15)6(14)5(25-8)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-8,14-15H,3H2,1H3,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/t5-,6-,7-,8+/m1/s1
定義日:2023-05-25
最終更新日:2023-12-22
公開日:2023-12-27
識別子（ID）:[[(2~{R},3~{S},4~{R},5~{S})-5-(4-azanyl-1-methyl-2-oxidanylidene-pyrimidin-5-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
VMK
VMK
表記:2-[4-(3-fluorophenyl)phenyl]ethanamine
組成式:C14 H14 F N
SMILES:NCCc1ccc(cc1)c2cccc(F)c2
InChi:InChI=1S/C14H14FN/c15-14-3-1-2-13(10-14)12-6-4-11(5-7-12)8-9-16/h1-7,10H,8-9,16H2
定義日:2023-09-14
最終更新日:2023-12-22
公開日:2023-12-27
識別子（ID）:2-[4-(3-fluorophenyl)phenyl]ethanamine
SRC
SRC
表記:[[(2~{R},3~{S},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
組成式:C11 H20 N5 O14 P3
SMILES:CN1CN([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)C3=C1C(=O)NC(=N3)N
InChi:InChI=1S/C11H20N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7+,10-/m1/s1
定義日:2022-12-19
最終更新日:2023-12-22
公開日:2023-12-27
識別子（ID）:[[(2~{R},3~{S},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
UF5
UF5
表記:6-chloranyl-4-cyclopropyl-2,3-dihydrothieno[3,2-e][1,2,4]thiadiazine 1,1-dioxide
組成式:C8 H9 Cl N2 O2 S2
SMILES:Clc1sc2c(c1)N(CN[S]2(=O)=O)C3CC3
InChi:InChI=1S/C8H9ClN2O2S2/c9-7-3-6-8(14-7)15(12,13)10-4-11(6)5-1-2-5/h3,5,10H,1-2,4H2
定義日:2023-09-05
最終更新日:2023-12-22
公開日:2023-12-27
識別子（ID）:6-chloranyl-4-cyclopropyl-2,3-dihydrothieno[3,2-e][1,2,4]thiadiazine 1,1-dioxide

223532

件を2024-08-07に公開中

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