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3VI
3VI
表記:1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}
組成式:C13 H14 N4 O2
SMILES:ON=Cc1cc[n+](C[n+]2ccc(C=NO)cc2)cc1
InChi:InChI=1S/C13H12N4O2/c18-14-9-12-1-5-16(6-2-12)11-17-7-3-13(4-8-17)10-15-19/h1-10H,11H2/p+2
定義日:2021-07-06
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}
73I
73I
表記:(1S,2R,4S,5S,6S)-N,5,6-tris(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide
組成式:C26 H22 F3 N O6 S
SMILES:O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CC(F)(F)F)c1ccc(O)cc1
InChi:InChI=1S/C26H22F3NO6S/c27-26(28,29)14-30(17-5-11-20(33)12-6-17)37(34,35)22-13-21-23(15-1-7-18(31)8-2-15)24(25(22)36-21)16-3-9-19(32)10-4-16/h1-12,21-22,25,31-33H,13-14H2/t21-,22+,25+/m0/s1
定義日:2021-08-11
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:(1S,2R,4S)-N,5,6-tris(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
7AI
7AI
表記:(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
組成式:C33 H35 F3 N2 O6 S
SMILES:O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CC(F)(F)F)c1ccc(OCCN2CCCCC2)cc1
InChi:InChI=1S/C33H35F3N2O6S/c34-33(35,36)21-38(24-8-14-27(15-9-24)43-19-18-37-16-2-1-3-17-37)45(41,42)29-20-28-30(22-4-10-25(39)11-5-22)31(32(29)44-28)23-6-12-26(40)13-7-23/h4-15,28-29,32,39-40H,1-3,16-21H2/t28-,29+,32+/m0/s1
定義日:2021-08-11
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
7EI
7EI
表記:(1R,2S,4R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
組成式:C34 H37 F3 N2 O6 S
SMILES:O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1)N(CC(F)(F)F)c1ccc(OC)cc1
InChi:InChI=1S/C34H37F3N2O6S/c1-43-27-15-9-25(10-16-27)39(22-34(35,36)37)46(41,42)30-21-29-31(23-5-11-26(40)12-6-23)32(33(30)45-29)24-7-13-28(14-8-24)44-20-19-38-17-3-2-4-18-38/h5-16,29-30,33,40H,2-4,17-22H2,1H3/t29-,30+,33+/m1/s1
定義日:2021-08-11
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:(1R,2S,4R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
7Q9
7Q9
表記:[(2~{R})-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-2-propanoyloxy-propyl] (~{Z})-octadec-9-enoate
組成式:C29 H57 N O8 P
SMILES:C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCC/C=CCCCCCCCC)OC(=O)CC
InChi:InChI=1S/C29H56NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(32)35-25-27(38-28(31)7-2)26-37-39(33,34)36-24-23-30(3,4)5/h14-15,27H,6-13,16-26H2,1-5H3/p+1/b15-14-/t27-/m1/s1
定義日:2021-08-17
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:(4S,7R,18Z)-4-hydroxy-N,N,N-trimethyl-4,10-dioxo-7-(propanoyloxy)-3,5,9-trioxa-4lambda~5~-phosphaheptacos-18-en-1-aminium
7T8
7T8
表記: (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-[(acetyloxy)methyl]-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-naphtho[2,1-b]pyrano[3,4-e]pyran-3,6-diyl diacetate
組成式:C31 H37 N O10
SMILES:CC(=O)OC1CCC2(C)C(CC(OC(C)=O)C3(C)OC=4C=C(OC(=O)C=4C(O)C32)c2cccnc2)C1(C)COC(C)=O
InChi:InChI=1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22-,23+,24+,26+,27-,29+,30+,31-/m1/s1
定義日:2021-08-19
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-[(acetyloxy)methyl]-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-naphtho[2,1-b]pyrano[3,4-e]pyran-3,6-diyl diacetate
87N
87N
表記:[(2~{R},3~{R},4~{S},5~{S},6~{R})-4-acetamido-6-methyl-3,5-bis(oxidanyl)oxan-2-yl] [[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
組成式:C18 H29 N3 O15 P2
SMILES:CC1=CN(C(=O)NC1=O)C1CC(O)C(O1)COP(=O)(O)OP(=O)(O)OC1OC(C)C(O)C(NC(C)=O)C1O
InChi:InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13+,14-,15-,17-/m1/s1
定義日:2021-09-09
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:(2R,3R,4S,5S,6R)-4-acetamido-3,5-dihydroxy-6-methyloxan-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
87Z
87Z
表記:[(2~{R},3~{R},4~{S},5~{R},6~{R})-4-acetamido-6-methyl-3,5-bis(oxidanyl)oxan-2-yl] [[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
組成式:C18 H29 N3 O15 P2
SMILES:CC1=CN(C(=O)NC1=O)C1CC(O)C(O1)COP(=O)(O)OP(=O)(O)OC1OC(C)C(O)C(NC(C)=O)C1O
InChi:InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1
定義日:2021-09-09
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:(2R,3R,4S,5R,6R)-4-acetamido-3,5-dihydroxy-6-methyloxan-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
89W
89W
表記:N-[(3R)-piperidin-3-yl]benzamide
組成式:C12 H16 N2 O
SMILES:O=C(NC1CCCNC1)c1ccccc1
InChi:InChI=1S/C12H16N2O/c15-12(10-5-2-1-3-6-10)14-11-7-4-8-13-9-11/h1-3,5-6,11,13H,4,7-9H2,(H,14,15)/t11-/m1/s1
定義日:2021-09-14
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:N-[(3R)-piperidin-3-yl]benzamide
8A5
8A5
表記:4-[(3,4-dimethoxyphenyl)methyl]morpholine
組成式:C13 H19 N O3
SMILES:COc1ccc(cc1OC)CN1CCOCC1
InChi:InChI=1S/C13H19NO3/c1-15-12-4-3-11(9-13(12)16-2)10-14-5-7-17-8-6-14/h3-4,9H,5-8,10H2,1-2H3
定義日:2021-09-14
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:4-[(3,4-dimethoxyphenyl)methyl]morpholine
8AB
8AB
表記:(3S)-3-methyl-1-(6-methylpyridin-2-yl)piperazine
組成式:C11 H17 N3
SMILES:Cc1nc(ccc1)N1CC(C)NCC1
InChi:InChI=1S/C11H17N3/c1-9-4-3-5-11(13-9)14-7-6-12-10(2)8-14/h3-5,10,12H,6-8H2,1-2H3/t10-/m0/s1
定義日:2021-09-14
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:(3S)-3-methyl-1-(6-methylpyridin-2-yl)piperazine
8AK
8AK
表記:N-cyclopropyl-5-methyl-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
組成式:C11 H16 N2 O2
SMILES:Cc1cc(no1)C(=O)N(C1CC1)C(C)C
InChi:InChI=1S/C11H16N2O2/c1-7(2)13(9-4-5-9)11(14)10-6-8(3)15-12-10/h6-7,9H,4-5H2,1-3H3
定義日:2021-09-14
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:N-cyclopropyl-5-methyl-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
8B2
8B2
表記:(1R)-1-[4-(morpholin-4-yl)phenyl]ethan-1-amine
組成式:C12 H18 N2 O
SMILES:CC(N)c1ccc(cc1)N1CCOCC1
InChi:InChI=1S/C12H18N2O/c1-10(13)11-2-4-12(5-3-11)14-6-8-15-9-7-14/h2-5,10H,6-9,13H2,1H3/t10-/m1/s1
定義日:2021-09-14
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:(1R)-1-[4-(morpholin-4-yl)phenyl]ethan-1-amine
8BC
8BC
表記:2-acetamido-6-fluorobenzoic acid
組成式:C9 H8 F N O3
SMILES:O=C(C)Nc1cccc(F)c1C(=O)O
InChi:InChI=1S/C9H8FNO3/c1-5(12)11-7-4-2-3-6(10)8(7)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
定義日:2021-09-14
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:2-acetamido-6-fluorobenzoic acid
8BI
8BI
表記:(1R,2R)-2,4,4-trimethyl-N-[(1H-pyrazol-3-yl)methyl]cyclopentan-1-amine
組成式:C12 H21 N3
SMILES:CC1(C)CC(NCc2cc[NH]n2)C(C)C1
InChi:InChI=1S/C12H21N3/c1-9-6-12(2,3)7-11(9)13-8-10-4-5-14-15-10/h4-5,9,11,13H,6-8H2,1-3H3,(H,14,15)/t9-,11-/m1/s1
定義日:2021-09-14
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:(1R,2R)-2,4,4-trimethyl-N-[(1H-pyrazol-3-yl)methyl]cyclopentan-1-amine
8BT
8BT
表記:N-cyclopentylmethanesulfonamide
組成式:C6 H13 N O2 S
SMILES:O=S(=O)(C)NC1CCCC1
InChi:InChI=1S/C6H13NO2S/c1-10(8,9)7-6-4-2-3-5-6/h6-7H,2-5H2,1H3
定義日:2021-09-14
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:N-cyclopentylmethanesulfonamide
8C2
8C2
表記:N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclohexanamine
組成式:C12 H21 N3
SMILES:Cc1n[NH]c(C)c1CNC1CCCCC1
InChi:InChI=1S/C12H21N3/c1-9-12(10(2)15-14-9)8-13-11-6-4-3-5-7-11/h11,13H,3-8H2,1-2H3,(H,14,15)
定義日:2021-09-14
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclohexanamine
8CH
8CH
表記:methyl (2S,3R)-1-(methanesulfonyl)-3-methylpiperidine-2-carboxylate
組成式:C9 H17 N O4 S
SMILES:CC1CCCN(C1C(=O)OC)S(=O)(C)=O
InChi:InChI=1S/C9H17NO4S/c1-7-5-4-6-10(15(3,12)13)8(7)9(11)14-2/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1
定義日:2021-09-14
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:methyl (2S,3R)-1-(methanesulfonyl)-3-methylpiperidine-2-carboxylate
8CN
8CN
表記:(2R)-2-amino-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
組成式:C9 H18 N2 O
SMILES:CC1CCCCN1C(=O)C(C)N
InChi:InChI=1S/C9H18N2O/c1-7-5-3-4-6-11(7)9(12)8(2)10/h7-8H,3-6,10H2,1-2H3/t7-,8+/m0/s1
定義日:2021-09-14
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:(2R)-2-amino-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
8CZ
8CZ
表記:N-[(1S)-1-cyclopropylethyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
組成式:C11 H16 N2 O S
SMILES:O=C(N(C)C(C)C1CC1)c1scnc1C
InChi:InChI=1S/C11H16N2OS/c1-7-10(15-6-12-7)11(14)13(3)8(2)9-4-5-9/h6,8-9H,4-5H2,1-3H3/t8-/m0/s1
定義日:2021-09-14
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:N-[(1S)-1-cyclopropylethyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
8D8
8D8
表記:(3S)-N-[(1R)-1-cyclopropylethyl]-2-oxo-2,3-dihydropyridine-3-carboxamide
組成式:C11 H14 N2 O2
SMILES:O=C(NC(C)C1CC1)C1C=CC=NC1=O
InChi:InChI=1S/C11H14N2O2/c1-7(8-4-5-8)13-11(15)9-3-2-6-12-10(9)14/h2-3,6-9H,4-5H2,1H3,(H,13,15)/t7-,9?/m1/s1
定義日:2021-09-14
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:(3S)-N-[(1R)-1-cyclopropylethyl]-2-oxo-2,3-dihydropyridine-3-carboxamide
8DH
8DH
表記:N-methyl-3-oxo-N-(propan-2-yl)piperazine-1-sulfonamide
組成式:C8 H17 N3 O3 S
SMILES:O=C1CN(CCN1)S(=O)(=O)N(C)C(C)C
InChi:InChI=1S/C8H17N3O3S/c1-7(2)10(3)15(13,14)11-5-4-9-8(12)6-11/h7H,4-6H2,1-3H3,(H,9,12)
定義日:2021-09-14
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:N-methyl-3-oxo-N-(propan-2-yl)piperazine-1-sulfonamide
4Y4
4Y4
表記:1-[2-[(2R)-2-oxidanyl-3-(propylamino)propoxy]phenyl]-3-phenyl-propan-1-one
組成式:C21 H27 N O3
SMILES:CCCNC[CH](O)COc1ccccc1C(=O)CCc2ccccc2
InChi:InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/t18-/m1/s1
定義日:2021-08-10
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:1-[2-[(2~{R})-2-oxidanyl-3-(propylamino)propoxy]phenyl]-3-phenyl-propan-1-one
65I
65I
表記:(9R,12R)-15-amino-12-hydroxy-6,12-dioxo-7,11,13-trioxa-12lambda~5~-phosphapentadecan-9-yl undecanoate
組成式:C22 H44 N O8 P
SMILES:NCCOP(OCC(COC(=O)CCCCC)OC(=O)CCCCCCCCCC)(O)=O
InChi:InChI=1S/C22H44NO8P/c1-3-5-7-8-9-10-11-13-15-22(25)31-20(18-28-21(24)14-12-6-4-2)19-30-32(26,27)29-17-16-23/h20H,3-19,23H2,1-2H3,(H,26,27)/t20-/m1/s1
定義日:2020-12-18
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:(9R,12R)-15-amino-12-hydroxy-6,12-dioxo-7,11,13-trioxa-12lambda~5~-phosphapentadecan-9-yl undecanoate
6IY
6IY
表記:(10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl hexadecanoate
組成式:C28 H56 N O8 P
SMILES:NCCOP(OCC(COC(=O)CCCCCC)OC(CCCCCCCCCCCCCCC)=O)(=O)O
InChi:InChI=1S/C28H56NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-28(31)37-26(25-36-38(32,33)35-23-22-29)24-34-27(30)20-18-8-6-4-2/h26H,3-25,29H2,1-2H3,(H,32,33)/t26-/m1/s1
定義日:2020-12-17
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:(10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl hexadecanoate

234785

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