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X8F
X8F
表記:methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
組成式:C24 H41 F N4 O6
SMILES:CNC(=O)C(O)C(CCC(C)F)NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)OC)C(C)(C)C
InChi:InChI=1S/C24H41FN4O6/c1-13(25)10-11-16(18(30)21(32)26-5)27-20(31)17-15-9-7-8-14(15)12-29(17)22(33)19(24(2,3)4)28-23(34)35-6/h13-19,30H,7-12H2,1-6H3,(H,26,32)(H,27,31)(H,28,34)/t13-,14-,15-,16-,17-,18+,19+/m0/s1
定義日:2023-10-24
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate (non-preferred name)
ZR0
ZR0
表記:4-bromobenzene-1,3-dicarboxylic acid
組成式:C8 H5 Br O4
SMILES:OC(=O)c1cc(ccc1Br)C(=O)O
InChi:InChI=1S/C8H5BrO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
定義日:2023-07-03
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:4-bromobenzene-1,3-dicarboxylic acid
ZR3
ZR3
表記:2-chloro-5-(2-oxoimidazolidin-1-yl)benzoic acid
組成式:C10 H9 Cl N2 O3
SMILES:O=C(O)c1cc(ccc1Cl)N1CCNC1=O
InChi:InChI=1S/C10H9ClN2O3/c11-8-2-1-6(5-7(8)9(14)15)13-4-3-12-10(13)16/h1-2,5H,3-4H2,(H,12,16)(H,14,15)
定義日:2023-07-03
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:2-chloro-5-(2-oxoimidazolidin-1-yl)benzoic acid
ZR6
ZR6
表記:2-methyl-3-(2-oxoimidazolidin-1-yl)benzoic acid
組成式:C11 H12 N2 O3
SMILES:O=C(O)c1cccc(c1C)N1CCNC1=O
InChi:InChI=1S/C11H12N2O3/c1-7-8(10(14)15)3-2-4-9(7)13-6-5-12-11(13)16/h2-4H,5-6H2,1H3,(H,12,16)(H,14,15)
定義日:2023-07-03
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:2-methyl-3-(2-oxoimidazolidin-1-yl)benzoic acid
ZR9
ZR9
表記:2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid
組成式:C9 H6 N2 O4
SMILES:O=C(O)c1ccc2NC(=O)NC(=O)c2c1
InChi:InChI=1S/C9H6N2O4/c12-7-5-3-4(8(13)14)1-2-6(5)10-9(15)11-7/h1-3H,(H,13,14)(H2,10,11,12,15)
定義日:2023-07-03
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid
ZRE
ZRE
表記:7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
組成式:C10 H8 F N O3
SMILES:O=C(O)c1cc2CCC(=O)Nc2cc1F
InChi:InChI=1S/C10H8FNO3/c11-7-4-8-5(1-2-9(13)12-8)3-6(7)10(14)15/h3-4H,1-2H2,(H,12,13)(H,14,15)
定義日:2023-07-03
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
ZRI
ZRI
表記:(1S,2S)-2-(pyridin-2-yl)cyclopropane-1-carboxylic acid
組成式:C9 H9 N O2
SMILES:O=C(O)C1CC1c1ccccn1
InChi:InChI=1S/C9H9NO2/c11-9(12)7-5-6(7)8-3-1-2-4-10-8/h1-4,6-7H,5H2,(H,11,12)/t6-,7-/m0/s1
定義日:2023-07-03
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:(1S,2S)-2-(pyridin-2-yl)cyclopropane-1-carboxylic acid
VTX
VTX
表記:Vortioxetine
組成式:C18 H22 N2 S
SMILES:Cc1ccc(Sc2ccccc2N3CCNCC3)c(C)c1
InChi:InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
別名:1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
定義日:2022-07-27
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
ZRZ
ZRZ
表記:3-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)benzoic acid
組成式:C16 H19 N O4
SMILES:O=C(O)c1cccc(c1)C(=O)N1CC2(CCCC2)OCC1
InChi:InChI=1S/C16H19NO4/c18-14(12-4-3-5-13(10-12)15(19)20)17-8-9-21-16(11-17)6-1-2-7-16/h3-5,10H,1-2,6-9,11H2,(H,19,20)
定義日:2023-07-03
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:3-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)benzoic acid
WSI
WSI
表記:2-[[3-[(4-chlorophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid
組成式:C20 H15 Cl N2 O5 S
SMILES:OC(=O)c1ccccc1N[S](=O)(=O)c2cccc(c2)C(=O)Nc3ccc(Cl)cc3
InChi:InChI=1S/C20H15ClN2O5S/c21-14-8-10-15(11-9-14)22-19(24)13-4-3-5-16(12-13)29(27,28)23-18-7-2-1-6-17(18)20(25)26/h1-12,23H,(H,22,24)(H,25,26)
定義日:2023-05-17
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:2-[[3-[(4-chlorophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid
ZS5
ZS5
表記:(3R,4S,7aR)-5-oxo-7a-phenylhexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
組成式:C13 H13 N O3 S
SMILES:O=C(O)C1CSC2(CCC(=O)N12)c1ccccc1
InChi:InChI=1S/C13H13NO3S/c15-11-6-7-13(9-4-2-1-3-5-9)14(11)10(8-18-13)12(16)17/h1-5,10H,6-8H2,(H,16,17)/t10-,13+/m0/s1
定義日:2023-07-03
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:(3R,4S,7aR)-5-oxo-7a-phenylhexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
Y9J
Y9J
表記:2-[[(1~{R},2~{R},3~{a}~{S},9~{a}~{S})-2-oxidanyl-1-[(3~{S})-3-oxidanyloctyl]-2,3,3~{a},4,9,9~{a}-hexahydro-1~{H}-cyclopenta[g]naphthalen-5-yl]oxy]ethanoic acid
組成式:C23 H34 O5
SMILES:CCCCC[CH](O)CC[CH]1[CH](O)C[CH]2Cc3c(C[CH]12)cccc3OCC(O)=O
InChi:InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1
定義日:2023-11-28
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:2-[[(1~{R},2~{R},3~{a}~{S},9~{a}~{S})-2-oxidanyl-1-[(3~{S})-3-oxidanyloctyl]-2,3,3~{a},4,9,9~{a}-hexahydro-1~{H}-cyclopenta[g]naphthalen-5-yl]oxy]ethanoic acid
Y9Q
Y9Q
表記:2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-yl-amino]butoxy]ethanoic acid
組成式:C25 H29 N3 O3
SMILES:CC(C)N(CCCCOCC(O)=O)c1cnc(c2ccccc2)c(n1)c3ccccc3
InChi:InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30)
定義日:2023-11-28
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-yl-amino]butoxy]ethanoic acid
XS8
XS8
表記:(4~{S})-6-fluoranyl-3,4-dihydro-2~{H}-chromen-4-amine
組成式:C9 H10 F N O
SMILES:N[CH]1CCOc2ccc(F)cc12
InChi:InChI=1S/C9H10FNO/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5,8H,3-4,11H2/t8-/m0/s1
定義日:2023-11-09
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:(4~{S})-6-fluoranyl-3,4-dihydro-2~{H}-chromen-4-amine
WVK
WVK
表記:(2E)-N-(pyrimidin-2-yl)-3-(thiophen-2-yl)prop-2-enamide
組成式:C11 H9 N3 O S
SMILES:O=C(/C=C/c1cccs1)Nc1ncccn1
InChi:InChI=1S/C11H9N3OS/c15-10(5-4-9-3-1-8-16-9)14-11-12-6-2-7-13-11/h1-8H,(H,12,13,14,15)/b5-4+
定義日:2023-10-16
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:(2E)-N-(pyrimidin-2-yl)-3-(thiophen-2-yl)prop-2-enamide
YB3
YB3
表記:2-(8-fluoranyl-2-methyl-imidazo[1,2-a]pyridin-6-yl)-6-(4-methylpiperazin-1-yl)quinazoline
組成式:C21 H21 F N6
SMILES:CN1CCN(CC1)c2ccc3nc(ncc3c2)c4cn5cc(C)nc5c(F)c4
InChi:InChI=1S/C21H21FN6/c1-14-12-28-13-16(10-18(22)21(28)24-14)20-23-11-15-9-17(3-4-19(15)25-20)27-7-5-26(2)6-8-27/h3-4,9-13H,5-8H2,1-2H3
定義日:2023-11-30
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:2-(8-fluoranyl-2-methyl-imidazo[1,2-a]pyridin-6-yl)-6-(4-methylpiperazin-1-yl)quinazoline
A1ACS
A1ACS
表記:N-[(1S,2R)-2-benzylcyclopentyl]-N'-{1-[(1S)-1-(pyridin-4-yl)ethyl]piperidin-4-yl}urea
組成式:C25 H34 N4 O
SMILES:CC(c1ccncc1)N1CCC(NC(=O)NC2CCCC2Cc2ccccc2)CC1
InChi:InChI=1S/C25H34N4O/c1-19(21-10-14-26-15-11-21)29-16-12-23(13-17-29)27-25(30)28-24-9-5-8-22(24)18-20-6-3-2-4-7-20/h2-4,6-7,10-11,14-15,19,22-24H,5,8-9,12-13,16-18H2,1H3,(H2,27,28,30)/t19-,22+,24-/m0/s1
定義日:2024-01-16
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:N-[(1S,2R)-2-benzylcyclopentyl]-N'-{1-[(1S)-1-(pyridin-4-yl)ethyl]piperidin-4-yl}urea
A1H4Y
A1H4Y
表記:(6~{S})-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline
組成式:C28 H37 N5 O
SMILES:CCCCC[CH]1CCc2nc(c(c3[nH]nnn3)c(c2C1)c4ccccc4)C5(CCCC5)COC
InChi:InChI=1S/C28H37N5O/c1-3-4-6-11-20-14-15-23-22(18-20)24(21-12-7-5-8-13-21)25(27-30-32-33-31-27)26(29-23)28(19-34-2)16-9-10-17-28/h5,7-8,12-13,20H,3-4,6,9-11,14-19H2,1-2H3,(H,30,31,32,33)/t20-/m0/s1
定義日:2024-02-19
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:(6~{S})-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline
M3X
M3X
表記:(2~{S})-2-azanyl-6-[[4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-yl]amino]hexanoic acid
組成式:C15 H27 N5 O9 P
SMILES:N[CH](CCCCNc1nc(N)cc[n+]1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(O)=O
InChi:InChI=1S/C15H26N5O9P/c16-8(14(23)24)3-1-2-5-18-15-19-10(17)4-6-20(15)13-12(22)11(21)9(29-13)7-28-30(25,26)27/h4,6,8-9,11-13,21-22H,1-3,5,7,16H2,(H5,17,18,19,23,24,25,26,27)/p+1/t8-,9+,11+,12+,13+/m0/s1
別名:lysidine 5'-monophosphate
定義日:2022-12-22
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:(2~{S})-2-azanyl-6-[[4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-yl]amino]hexanoic acid
A1LU8
A1LU8
表記:2,6-bis(fluoranyl)-4-[4-(4-morpholin-4-ylphenyl)pyridin-3-yl]phenol
組成式:C21 H18 F2 N2 O2
SMILES:Oc1c(F)cc(cc1F)c2cnccc2c3ccc(cc3)N4CCOCC4
InChi:InChI=1S/C21H18F2N2O2/c22-19-11-15(12-20(23)21(19)26)18-13-24-6-5-17(18)14-1-3-16(4-2-14)25-7-9-27-10-8-25/h1-6,11-13,26H,7-10H2
定義日:2023-12-15
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:2,6-bis(fluoranyl)-4-[4-(4-morpholin-4-ylphenyl)pyridin-3-yl]phenol
JL3
JL3
表記:[(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-pentadecanoyloxy-propyl] pentadecanoate
組成式:C35 H70 N O8 P
SMILES:CCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCC
InChi:InChI=1S/C35H70NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(37)41-31-33(32-43-45(39,40)42-30-29-36)44-35(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32,36H2,1-2H3,(H,39,40)/t33-/m1/s1
別名:1,2-Dipentadecanoyl-sn-glycero-3-phosphoethanolamine
定義日:2023-08-08
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:[(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-pentadecanoyloxy-propyl] pentadecanoate
JLQ
JLQ
表記:[(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-tetradecanoyloxy-propyl] hexadecanoate
組成式:C35 H70 N O8 P
SMILES:CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC
InChi:InChI=1S/C35H70NO8P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-34(37)41-31-33(32-43-45(39,40)42-30-29-36)44-35(38)28-26-24-22-20-17-14-12-10-8-6-4-2/h33H,3-32,36H2,1-2H3,(H,39,40)/t33-/m1/s1
別名:1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphoethanolamine
定義日:2023-08-08
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:[(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-tetradecanoyloxy-propyl] hexadecanoate
JM9
JM9
表記:1,3-bis(13-methyltetradecanoyloxy)propan-2-yl pentadecanoate
組成式:C48 H92 O6
SMILES:CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C
InChi:InChI=1S/C48H92O6/c1-6-7-8-9-10-11-12-13-18-25-30-35-40-48(51)54-45(41-52-46(49)38-33-28-23-19-14-16-21-26-31-36-43(2)3)42-53-47(50)39-34-29-24-20-15-17-22-27-32-37-44(4)5/h43-45H,6-42H2,1-5H3
定義日:2023-08-08
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:1,3-bis(13-methyltetradecanoyloxy)propan-2-yl pentadecanoate
HCS
HCS
表記:2-AMINO-4-MERCAPTO-BUTYRIC ACID
組成式:C4 H9 N O2 S
SMILES:O=C(O)C(N)CCS
InChi:InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
別名:L-Homocysteine
定義日:2001-08-14
最終更新日:2024-02-28
識別子（ID）:L-homocysteine
HEK
HEK
表記:3-[1-[(2~{S})-2-(2-acetamidoethanoylamino)-3-oxidanylidene-propyl]-1,2,3-triazol-4-yl]-5-[1-[(2~{S})-2-azanyl-3-[[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]amino]-3-oxidanylidene-propyl]-1,2,3-triazol-4-yl]benzoic acid
組成式:C25 H30 N12 O8
SMILES:CC(=O)NCC(=O)N[CH](Cn1cc(nn1)c2cc(cc(c2)c3cn(C[CH](N)C(=O)NCC(=O)NCC(N)=O)nn3)C(O)=O)C=O
InChi:InChI=1S/C25H30N12O8/c1-13(39)28-7-23(42)31-17(12-38)8-36-10-19(32-34-36)14-2-15(4-16(3-14)25(44)45)20-11-37(35-33-20)9-18(26)24(43)30-6-22(41)29-5-21(27)40/h2-4,10-12,17-18H,5-9,26H2,1H3,(H2,27,40)(H,28,39)(H,29,41)(H,30,43)(H,31,42)(H,44,45)/t17-,18-/m0/s1
定義日:2018-12-04
最終更新日:2024-02-28
公開日:2019-04-24
識別子（ID）:3-[1-[(2~{S})-2-(2-acetamidoethanoylamino)-3-oxidanylidene-propyl]-1,2,3-triazol-4-yl]-5-[1-[(2~{S})-2-azanyl-3-[[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]amino]-3-oxidanylidene-propyl]-1,2,3-triazol-4-yl]benzoic acid

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件を2024-08-07に公開中

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