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L2Y
L2Y
表記:(S)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidic fluoride
組成式:C7 H16 F N2 O P
SMILES:CCN(CC)C(C)=NP(C)(=O)F
InChi:InChI=1S/C7H16FN2OP/c1-5-10(6-2)7(3)9-12(4,8)11/h5-6H2,1-4H3/b9-7+/t12-/m0/s1
別名:A-230 (Nerve agent)
定義日:2019-02-01
最終更新日:2024-09-27
公開日:2020-07-01
識別子（ID）:(S)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidic fluoride
MVU
MVU
表記:2-chloranyl-N-[[1-(1-phenylazanylcyclohexyl)carbonylpiperidin-4-yl]methyl]ethanamide
組成式:C21 H30 Cl N3 O2
SMILES:ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCCC2)Nc3ccccc3
InChi:InChI=1S/C21H31N3O2/c1-17(25)22-16-18-10-14-24(15-11-18)20(26)21(12-6-3-7-13-21)23-19-8-4-2-5-9-19/h2,4-5,8-9,18,23H,3,6-7,10-16H2,1H3,(H,22,25)
定義日:2022-08-04
最終更新日:2024-09-27
公開日:2023-09-20
識別子（ID）:2-chloranyl-~{N}-[[1-(1-phenylazanylcyclohexyl)carbonylpiperidin-4-yl]methyl]ethanamide
PHE
PHE
表記:PHENYLALANINE
組成式:C9 H11 N O2
SMILES:O=C(O)C(N)Cc1ccccc1
InChi:InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:L-phenylalanine
BBC
BBC
表記:3-[(4-AMINOBUTYL)SULFINYL]-2-IMINOPROPAN-1-OL
組成式:C7 H16 N2 O2 S
SMILES:O=S(CC(=[N@H])CO)CCCCN
InChi:InChI=1S/C7H16N2O2S/c8-3-1-2-4-12(11)6-7(9)5-10/h9-10H,1-6,8H2/b9-7+/t12-/m0/s1
定義日:2005-05-18
最終更新日:2024-09-27
識別子（ID）:(2E)-3-[(S)-(4-aminobutyl)sulfinyl]-2-iminopropan-1-ol
D29
D29
表記:(Z)-{[(3E)-4-{(R)-[3,5-bis(trifluoromethyl)phenyl]sulfinyl}but-3-en-1-yl]imino}methanethiol
組成式:C13 H11 F6 N O S2
SMILES:FC(F)(F)c1cc(S(=O)[C@H]=[C@H]CCN=C/S)cc(c1)C(F)(F)F
InChi:InChI=1S/C13H11F6NOS2/c14-12(15,16)9-5-10(13(17,18)19)7-11(6-9)23(21)4-2-1-3-20-8-22/h2,4-8H,1,3H2,(H,20,22)/b4-2+/t23-/m1/s1
定義日:2018-04-25
最終更新日:2024-09-27
公開日:2019-04-17
識別子（ID）:(Z)-{[(3E)-4-{(R)-[3,5-bis(trifluoromethyl)phenyl]sulfinyl}but-3-en-1-yl]imino}methanethiol
3BL
3BL
表記:(2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
組成式:C29 H34 N4 O2
SMILES:O=CC(NCC3N(C(=O)c2ccc(c1ccccc1)cc2)CC4CCCCC4C3)Cc5cncn5
InChi:InChI=1S/C29H34N4O2/c34-19-27(15-26-16-30-20-32-26)31-17-28-14-24-8-4-5-9-25(24)18-33(28)29(35)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-3,6-7,10-13,16,19-20,24-25,27-28,31H,4-5,8-9,14-15,17-18H2,(H,30,32)/t24-,25-,27+,28+/m1/s1
定義日:2014-07-18
最終更新日:2024-09-27
公開日:2015-02-18
識別子（ID）:(2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
3OH
3OH
表記:3-HYDROXY-PROPANOIC ACID
組成式:C3 H6 O3
SMILES:O=C(O)CCO
InChi:InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:3-hydroxypropanoic acid
YVO
YVO
表記:7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(2-oxidanylidene-1,3-dihydroindol-5-yl)-1~{H}-indole-2-carboxylic acid
組成式:C26 H26 N4 O5
SMILES:C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc6NC(=O)Cc6c5
InChi:InChI=1S/C26H26N4O5/c1-13(30-12-26(35-25(30)34)9-14(10-26)11-27)17-3-2-4-18-21(23(24(32)33)29-22(17)18)15-5-6-19-16(7-15)8-20(31)28-19/h2-7,13-14,29H,8-12,27H2,1H3,(H,28,31)(H,32,33)/t13-,14-,26-/m0/s1
定義日:2023-06-21
最終更新日:2024-07-05
公開日:2024-07-10
識別子（ID）:7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(2-oxidanylidene-1,3-dihydroindol-5-yl)-1~{H}-indole-2-carboxylic acid
A1ALR
A1ALR
表記:7-[(1S)-2-methyl-1-{[(6M)-6-(1-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione
組成式:C22 H25 N7 O2 S
SMILES:Cn1cc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCNS(=O)(=O)c2c1)C(C)C
InChi:InChI=1S/C22H25N7O2S/c1-13(2)20(15-5-4-14-6-7-26-32(30,31)19(14)8-15)28-22-17-9-18(16-10-25-29(3)11-16)27-21(17)23-12-24-22/h4-5,8-13,20,26H,6-7H2,1-3H3,(H2,23,24,27,28)/t20-/m0/s1
定義日:2024-04-09
最終更新日:2024-05-10
公開日:2024-05-15
識別子（ID）:7-[(1S)-2-methyl-1-{[(6M)-6-(1-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione
MP1
MP1
表記:N-METHYLMESOPORPHYRIN CONTAINING COPPER
組成式:C35 H39 Cu N4 O4
SMILES:CCC1=C(C)C2=Cc3n(C)c(C=C4N=C(C=C5[N]([Cu])C(=CC1=N2)C(=C5CCC(O)=O)C)C(=C4C)CCC(O)=O)c(C)c3CC
InChi:InChI=1S/C35H40N4O4.Cu/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28
定義日:1999-09-07
最終更新日:2023-09-23
VIY
VIY
表記:(1R,2S,4R)-2-(3-chlorobenzamido)-4-phenoxycyclohexane-1-carboxylic acid
組成式:C20 H20 Cl N O4
SMILES:Clc1cccc(c1)C(=O)NC1CC(Oc2ccccc2)CCC1C(=O)O
InChi:InChI=1S/C20H20ClNO4/c21-14-6-4-5-13(11-14)19(23)22-18-12-16(9-10-17(18)20(24)25)26-15-7-2-1-3-8-15/h1-8,11,16-18H,9-10,12H2,(H,22,23)(H,24,25)/t16-,17-,18+/m1/s1
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(1R,2S,4R)-2-(3-chlorobenzamido)-4-phenoxycyclohexane-1-carboxylic acid
VEL
VEL
表記:[4-(difluoromethoxy)phenyl]methanol
組成式:C8 H8 F2 O2
SMILES:FC(F)Oc1ccc(cc1)CO
InChi:InChI=1S/C8H8F2O2/c9-8(10)12-7-3-1-6(5-11)2-4-7/h1-4,8,11H,5H2
定義日:2022-08-29
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:[4-(difluoromethoxy)phenyl]methanol
3IR
3IR
表記:(1~{R},2~{R})-2-phenyl-~{N}-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
組成式:C13 H12 N2 O S
SMILES:O=C(Nc1sccn1)[CH]2C[CH]2c3ccccc3
InChi:InChI=1S/C13H12N2OS/c16-12(15-13-14-6-7-17-13)11-8-10(11)9-4-2-1-3-5-9/h1-7,10-11H,8H2,(H,14,15,16)/t10-,11+/m0/s1
別名:((1R,2R)-2-Phenyl-N-(1,3-thiazol-2-yl) cyclopropanecarboxamide
定義日:2021-06-25
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:(1~{R},2~{R})-2-phenyl-~{N}-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
N5Z
N5Z
表記:1-[(~{E})-3-[4-(4-fluorophenyl)phenyl]prop-2-enyl]imidazole
組成式:C18 H15 F N2
SMILES:Fc1ccc(cc1)c2ccc(C=CCn3ccnc3)cc2
InChi:InChI=1S/C18H15FN2/c19-18-9-7-17(8-10-18)16-5-3-15(4-6-16)2-1-12-21-13-11-20-14-21/h1-11,13-14H,12H2/b2-1+
定義日:2019-11-12
最終更新日:2021-05-21
公開日:2021-05-26
識別子（ID）:1-[(~{E})-3-[4-(4-fluorophenyl)phenyl]prop-2-enyl]imidazole
EPR
EPR
表記:{5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
組成式:C15 H13 N O3 S2
SMILES:S=C1S/C(C(=O)N1CC(=O)O)=C/C(=C/c2ccccc2)C
InChi:InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8?
別名:Epalrestat
定義日:2013-03-25
最終更新日:2021-03-01
公開日:2013-10-23
識別子（ID）:{(5E)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
3AL
3AL
表記:1-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]UREA
組成式:C4 H6 N4 O3
SMILES:O=C(NC1C(=O)NC(=O)N1)N
InChi:InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1
別名:(S)-ALLANTOIN
定義日:2007-06-04
最終更新日:2021-03-01
識別子（ID）:1-[(4S)-2,5-dioxoimidazolidin-4-yl]urea
9J7
9J7
表記:1-(2,3-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
組成式:C20 H22 F2 N2 O3 S
SMILES:c1(c(c(F)c(C)cc1)F)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O
InChi:InChI=1S/C20H22F2N2O3S/c1-3-10-24-17-8-7-16(11-14(17)6-9-18(24)25)23-28(26,27)12-15-5-4-13(2)19(21)20(15)22/h4-5,7-8,11,23H,3,6,9-10,12H2,1-2H3
別名:AMF2alpha
定義日:2017-05-15
最終更新日:2021-03-01
公開日:2017-11-15
識別子（ID）:1-(2,3-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
RQK
RQK
表記:(2~{R})-2-oxidanyl-2-[(6~{S},9~{S},12~{S},15~{S},17~{S})-6,10,12,17-tetramethyl-3-methylidene-7-oxidanyl-2,5,8,11,14-pentakis(oxidanylidene)-13-oxa-1,4,7,10-tetrazabicyclo[13.3.0]octadecan-9-yl]ethanamide
組成式:C20 H29 N5 O9
SMILES:C[CH]1C[CH]2N(C1)C(=O)C(=C)NC(=O)[CH](C)N(O)C(=O)[CH]([CH](O)C(N)=O)N(C)C(=O)[CH](C)OC2=O
InChi:InChI=1S/C20H29N5O9/c1-8-6-12-20(32)34-11(4)18(30)23(5)13(14(26)15(21)27)19(31)25(33)10(3)16(28)22-9(2)17(29)24(12)7-8/h8,10-14,26,33H,2,6-7H2,1,3-5H3,(H2,21,27)(H,22,28)/t8-,10-,11-,12-,13-,14+/m0/s1
定義日:2020-10-20
最終更新日:2021-02-26
公開日:2021-03-03
識別子（ID）:(2~{R})-2-oxidanyl-2-[(6~{S},9~{S},12~{S},15~{S},17~{S})-6,10,12,17-tetramethyl-3-methylidene-7-oxidanyl-2,5,8,11,14-pentakis(oxidanylidene)-13-oxa-1,4,7,10-tetrazabicyclo[13.3.0]octadecan-9-yl]ethanamide
AXR
AXR
表記:methyl alpha-D-arabinofuranoside
組成式:C6 H12 O5
SMILES:OC1C(OC(OC)C1O)CO
InChi:InChI=1S/C6H12O5/c1-10-6-5(9)4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4-,5+,6+/m1/s1
別名:1-O-methyl-alpha-D-arabinofuranoside
定義日:2009-06-03
最終更新日:2020-07-17
識別子（ID）:methyl alpha-D-arabinofuranoside
BFI
BFI
表記:2[4-BROMO-2-FLUOROPHENYL)METHYL]-6-FLUOROSPIRO[ISOQUINOLINE-4-(1H),3'-PYRROLIDINE]-1,2',3,5'(2H)-TETRONE
組成式:C19 H11 Br F2 N2 O4
SMILES:Brc1ccc(c(F)c1)CN4C(=O)c2ccc(F)cc2C3(C(=O)NC(=O)C3)C4=O
InChi:InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m1/s1
別名:MINALRESTAT
定義日:2003-07-07
最終更新日:2020-06-17
識別子（ID）:(4R)-2-(4-bromo-2-fluorobenzyl)-6-fluoro-1H,2'H,5'H-spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'(2H)-tetrone
1TJ
1TJ
表記:1,8-dihydroxy-3-methyltetraphene-6,7,12(5H)-trione
組成式:C19 H12 O5
SMILES:O=C2C4=C(C(=O)c1c(O)cccc12)C(=O)Cc3cc(cc(O)c34)C
InChi:InChI=1S/C19H12O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-6,20-21H,7H2,1H3
別名:11-DEOXY-6-OXYLANDOMYCINONE
定義日:2013-05-30
最終更新日:2020-06-17
公開日:2013-07-31
識別子（ID）:1,8-dihydroxy-3-methyltetraphene-6,7,12(5H)-trione
IRC
IRC
表記:S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl ]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (2R)-2-hydroxy-4-methyl-pentanethioate
組成式:C27 H46 N7 O18 P3 S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C(O)CC(C)C
InChi:InChI=1S/C27H46N7O18P3S/c1-14(2)9-15(35)26(40)56-8-7-29-17(36)5-6-30-24(39)21(38)27(3,4)11-49-55(46,47)52-54(44,45)48-10-16-20(51-53(41,42)43)19(37)25(50-16)34-13-33-18-22(28)31-12-32-23(18)34/h12-16,19-21,25,35,37-38H,5-11H2,1-4H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16-,19-,20-,21+,25-/m1/s1
別名:(R)-2-hydroxy-4-methylpentanoyl-CoA
定義日:2010-07-28
最終更新日:2020-06-17
識別子（ID）:S-{(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2R)-2-hydroxy-4-methylpentanethioate (non-preferred name)
3P8
3P8
表記:methylammonium ion
組成式:C H6 N
SMILES:[NH3+]C
InChi:InChI=1S/CH5N/c1-2/h2H2,1H3/p+1
別名:methanaminium
定義日:2014-10-02
最終更新日:2020-06-17
公開日:2015-07-01
識別子（ID）:methanaminium
57M
57M
表記:Muraymycin D2
組成式:C37 H61 N11 O16
SMILES:C(CNC(C(CC(C)C)NC(=O)C(C1NC(N)=NCC1)NC(=O)NC(C(C)C)C(=O)O)=O)CNC(C(OC2C(O)C(C(O2)CN)O)C3C(O)C(C(O3)N4C=CC(NC4=O)=O)O)C(O)=O
InChi:InChI=1S/C37H61N11O16/c1-14(2)12-17(43-30(55)21(16-6-10-42-35(39)44-16)47-36(60)46-20(15(3)4)32(56)57)29(54)41-9-5-8-40-22(33(58)59)27(64-34-26(53)23(50)18(13-38)62-34)28-24(51)25(52)31(63-28)48-11-7-19(49)45-37(48)61/h7,11,14-18,20-28,31,34,40,50-53H,5-6,8-10,12-13,38H2,1-4H3,(H,41,54)(H,43,55)(H,56,57)(H,58,59)(H3,39,42,44)(H,45,49,61)(H2,46,47,60)/t16-,17-,18+,20-,21-,22-,23+,24-,25+,26+,27-,28-,31+,34-/m0/s1
別名:N-({(1S)-2-{[(2S)-1-{[3-({(1S,2S)-2-[(5-amino-5-deoxy-beta-D-ribofuranosyl)oxy]-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo -3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]ethyl}amino)propyl]amino}-4-methyl-1-oxopentan-2-yl]am ino}-1-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-2-oxoethyl}carbamoyl)-L-valine
定義日:2015-08-07
最終更新日:2020-06-17
公開日:2016-03-02
識別子（ID）:N-({(1S)-2-{[(2S)-1-{[3-({(1S,2S)-2-[(5-amino-5-deoxy-beta-D-ribofuranosyl)oxy]-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]ethyl}amino)propyl]amino}-4-methyl-1-oxopentan-2-yl]amino}-1-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-2-oxoethyl}carbamoyl)-L-valine
CKX
CKX
表記:(2~{S},3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-2-propyl-piperidine-3-carboxylic acid
組成式:C9 H17 N O4
SMILES:CCC[CH]1NC[CH](O)[CH](O)[CH]1C(O)=O
InChi:InChI=1S/C9H17NO4/c1-2-3-5-7(9(13)14)8(12)6(11)4-10-5/h5-8,10-12H,2-4H2,1H3,(H,13,14)/t5-,6+,7-,8-/m0/s1
定義日:2019-05-09
最終更新日:2020-06-05
公開日:2020-06-10
識別子（ID）:(2~{S},3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-2-propyl-piperidine-3-carboxylic acid

 

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