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XJ7
XJ7
表記:(2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1r,2R,3S,4S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate
組成式:C26 H49 O13 P
SMILES:CCCC(=O)OCC(COP(OC1C(C(C(C(O)C1O)O)O)O)(O)=O)OC(CCCCCCCCCCCC)=O
InChi:InChI=1S/C26H49O13P/c1-3-5-6-7-8-9-10-11-12-13-15-20(28)38-18(16-36-19(27)14-4-2)17-37-40(34,35)39-26-24(32)22(30)21(29)23(31)25(26)33/h18,21-26,29-33H,3-17H2,1-2H3,(H,34,35)/t18-,21-,22+,23-,24-,25+,26+/m0/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）:(2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1r,2R,3S,4S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate
XJA
XJA
表記:(2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1S,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate
組成式:C26 H49 O13 P
SMILES:CCCC(OCC(COP(OC1C(C(C(O)C(C1O)O)O)O)(O)=O)OC(=O)CCCCCCCCCCCC)=O
InChi:InChI=1S/C26H49O13P/c1-3-5-6-7-8-9-10-11-12-13-15-20(28)38-18(16-36-19(27)14-4-2)17-37-40(34,35)39-26-24(32)22(30)21(29)23(31)25(26)33/h18,21-26,29-33H,3-17H2,1-2H3,(H,34,35)/t18-,21-,22+,23+,24+,25-,26+/m0/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）:(2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1S,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate
XJD
XJD
表記:(10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl tridecanoate
組成式:C25 H50 N O8 P
SMILES:C(OP(OCC(COC(=O)CCCCCC)OC(CCCCCCCCCCCC)=O)(=O)O)CN
InChi:InChI=1S/C25H50NO8P/c1-3-5-7-9-10-11-12-13-14-16-18-25(28)34-23(22-33-35(29,30)32-20-19-26)21-31-24(27)17-15-8-6-4-2/h23H,3-22,26H2,1-2H3,(H,29,30)/t23-/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 tridecanoate
YJ1
YJ1
表記:N-[(1r,4r)-4-(beta-alanylamino)cyclohexyl]-7-methyl-1H-indole-2-carboxamide
組成式:C19 H26 N4 O2
SMILES:NCCC(=O)NC1CCC(CC1)NC(=O)c1cc2cccc(C)c2[NH]1
InChi:InChI=1S/C19H26N4O2/c1-12-3-2-4-13-11-16(23-18(12)13)19(25)22-15-7-5-14(6-8-15)21-17(24)9-10-20/h2-4,11,14-15,23H,5-10,20H2,1H3,(H,21,24)(H,22,25)/t14-,15-
定義日:2021-03-10
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:N-[(1r,4r)-4-(beta-alanylamino)cyclohexyl]-7-methyl-1H-indole-2-carboxamide
XKP
XKP
表記:(11R,14S)-17-amino-14-hydroxy-8,14-dioxo-9,13,15-trioxa-14lambda~5~-phosphaheptadecan-11-yl decanoate
組成式:C23 H46 N O8 P
SMILES:C(CCCCCCCCC)(=O)OC(COC(=O)CCCCCCC)COP(O)(=O)OCCN
InChi:InChI=1S/C23H46NO8P/c1-3-5-7-9-10-12-14-16-23(26)32-21(20-31-33(27,28)30-18-17-24)19-29-22(25)15-13-11-8-6-4-2/h21H,3-20,24H2,1-2H3,(H,27,28)/t21-/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）:(11R,14S)-17-amino-14-hydroxy-8,14-dioxo-9,13,15-trioxa-14lambda~5~-phosphaheptadecan-11-yl decanoate
UJ5
UJ5
表記:2-[(~{S})-methoxy-(4-propan-2-ylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid
組成式:C19 H20 N2 O3
SMILES:CO[CH](c1[nH]c2cc(ccc2n1)C(O)=O)c3ccc(cc3)C(C)C
InChi:InChI=1S/C19H20N2O3/c1-11(2)12-4-6-13(7-5-12)17(24-3)18-20-15-9-8-14(19(22)23)10-16(15)21-18/h4-11,17H,1-3H3,(H,20,21)(H,22,23)/t17-/m0/s1
定義日:2021-02-23
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:2-[(~{S})-methoxy-(4-propan-2-ylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid
UJ8
UJ8
表記:(~{S})-1~{H}-benzimidazol-2-yl-(4-propan-2-ylphenyl)methanol
組成式:C17 H18 N2 O
SMILES:CC(C)c1ccc(cc1)[CH](O)c2[nH]c3ccccc3n2
InChi:InChI=1S/C17H18N2O/c1-11(2)12-7-9-13(10-8-12)16(20)17-18-14-5-3-4-6-15(14)19-17/h3-11,16,20H,1-2H3,(H,18,19)/t16-/m0/s1
定義日:2021-02-23
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:(~{S})-1~{H}-benzimidazol-2-yl-(4-propan-2-ylphenyl)methanol
ULW
ULW
表記:[(2~{Z},6~{Z})-3,7,11-trimethyldodeca-2,6-dienyl] 3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]propanoate
組成式:C22 H35 N O4
SMILES:CC(C)CCCC(C)=CCCC(C)=CCOC(=O)CCN1C(=O)CCC1=O
InChi:InChI=1S/C22H35NO4/c1-17(2)7-5-8-18(3)9-6-10-19(4)14-16-27-22(26)13-15-23-20(24)11-12-21(23)25/h9,14,17H,5-8,10-13,15-16H2,1-4H3/b18-9-,19-14-
定義日:2021-03-01
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:[(2~{Z},6~{Z})-3,7,11-trimethyldodeca-2,6-dienyl] 3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]propanoate
5VI
5VI
表記:(2S)-2-azanyl-3-[[(2S)-3-butanoyloxy-2-dec-9-enoyloxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid
組成式:C20 H36 N O10 P
SMILES:CCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCC=C
InChi:InChI=1S/C20H36NO10P/c1-3-5-6-7-8-9-10-12-19(23)31-16(13-28-18(22)11-4-2)14-29-32(26,27)30-15-17(21)20(24)25/h3,16-17H,1,4-15,21H2,2H3,(H,24,25)(H,26,27)/t16-,17-/m0/s1
定義日:2021-08-24
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:(2~{S})-2-azanyl-3-[[(2~{S})-3-butanoyloxy-2-dec-9-enoyloxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid
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
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
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
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
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
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
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
UY5
UY5
表記:4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
組成式:C29 H43 N7 O
SMILES:CC(C)Nc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4
InChi:InChI=1S/C29H43N7O/c1-22(2)32-25-17-26(31-21-30-25)35-15-11-29(12-16-35)20-36(19-27(37)33-29)24-7-5-23(6-8-24)18-34-13-9-28(3,4)10-14-34/h5-8,17,21-22H,9-16,18-20H2,1-4H3,(H,33,37)(H,30,31,32)
定義日:2021-03-26
最終更新日:2021-09-10
公開日:2021-09-15
識別子（ID）:4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
87H
87H
表記:(2R)-2-(3-fluorophenyl)-N-(isoquinolin-4-yl)propanamide
組成式:C18 H15 F N2 O
SMILES:Fc1cccc(c1)C(C)C(=O)Nc1cncc2ccccc21
InChi:InChI=1S/C18H15FN2O/c1-12(13-6-4-7-15(19)9-13)18(22)21-17-11-20-10-14-5-2-3-8-16(14)17/h2-12H,1H3,(H,21,22)/t12-/m1/s1
定義日:2021-09-09
最終更新日:2021-09-10
公開日:2021-09-15
識別子（ID）:(2R)-2-(3-fluorophenyl)-N-(isoquinolin-4-yl)propanamide
G4O
G4O
表記:propan-2-amine
組成式:C3 H9 N
SMILES:CC(C)N
InChi:InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3
定義日:2020-07-21
最終更新日:2021-09-10
公開日:2021-09-15
識別子（ID）:propan-2-amine
H5L
H5L
表記:S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enethioate
組成式:C30 H42 N7 O19 P3 S
SMILES:CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc4ccc(O)c(O)c4
InChi:InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/b6-4+/t19-,23-,24-,25+,29-/m1/s1
別名:Caffeoyl-CoA
定義日:2020-11-13
最終更新日:2021-09-10
公開日:2021-09-15
識別子（ID）:~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (~{E})-3-[3,4-bis(oxidanyl)phenyl]prop-2-enethioate
VJS
VJS
表記:{(1R,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}propanedioic acid
組成式:C17 H18 O7
SMILES:C(C(C2C(C(c1ccc(cc1)CC(O)=O)=O)CCC2)C(O)=O)(O)=O
InChi:InChI=1S/C17H18O7/c18-13(19)8-9-4-6-10(7-5-9)15(20)12-3-1-2-11(12)14(16(21)22)17(23)24/h4-7,11-12,14H,1-3,8H2,(H,18,19)(H,21,22)(H,23,24)/t11-,12-/m1/s1
定義日:2020-08-17
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:{(1R,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}propanedioic acid
UC8
UC8
表記:~{N}-methyl-6-[4-[[4-[2-oxidanylidene-6-(propanoylamino)-3~{H}-benzimidazol-1-yl]piperidin-1-yl]methyl]phenyl]-5-phenyl-pyridine-3-carboxamide
組成式:C35 H36 N6 O3
SMILES:CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5ncc(cc5c6ccccc6)C(=O)NC)c2c1
InChi:InChI=1S/C35H36N6O3/c1-3-32(42)38-27-13-14-30-31(20-27)41(35(44)39-30)28-15-17-40(18-16-28)22-23-9-11-25(12-10-23)33-29(24-7-5-4-6-8-24)19-26(21-37-33)34(43)36-2/h4-14,19-21,28H,3,15-18,22H2,1-2H3,(H,36,43)(H,38,42)(H,39,44)
定義日:2021-02-10
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:~{N}-methyl-6-[4-[[4-[2-oxidanylidene-6-(propanoylamino)-3~{H}-benzimidazol-1-yl]piperidin-1-yl]methyl]phenyl]-5-phenyl-pyridine-3-carboxamide
UCE
UCE
表記:~{N}-[3-[1-[[4-[5-(hydroxymethyl)-3-phenyl-pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide
組成式:C34 H35 N5 O3
SMILES:CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5ncc(CO)cc5c6ccccc6)c2c1
InChi:InChI=1S/C34H35N5O3/c1-2-32(41)36-27-12-13-30-31(19-27)39(34(42)37-30)28-14-16-38(17-15-28)21-23-8-10-26(11-9-23)33-29(18-24(22-40)20-35-33)25-6-4-3-5-7-25/h3-13,18-20,28,40H,2,14-17,21-22H2,1H3,(H,36,41)(H,37,42)
定義日:2021-02-10
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:~{N}-[3-[1-[[4-[5-(hydroxymethyl)-3-phenyl-pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide
VO7
VO7
表記:N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide
組成式:C27 H31 N7 O2
SMILES:c1c(NC([C@H]=C)=O)c(cc(c1Nc4nc(c2c3c(nc2)cccc3)ccn4)OC)N(C)CCN(C)C
InChi:InChI=1S/C27H31N7O2/c1-6-26(35)30-22-15-23(25(36-5)16-24(22)34(4)14-13-33(2)3)32-27-28-12-11-21(31-27)19-17-29-20-10-8-7-9-18(19)20/h6-12,15-17,29H,1,13-14H2,2-5H3,(H,30,35)(H,28,31,32)
別名:AZ5104
定義日:2020-08-31
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)prop-2-enamide
0CI
0CI
表記:5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
組成式:C18 H19 N5 O3
SMILES:CCC(=O)N1CCC(C1)Oc1nc(cc2ccccc12)C=1NC(=O)NN=1
InChi:InChI=1S/C18H19N5O3/c1-2-15(24)23-8-7-12(10-23)26-17-13-6-4-3-5-11(13)9-14(19-17)16-20-18(25)22-21-16/h3-6,9,12H,2,7-8,10H2,1H3,(H2,20,21,22,25)/t12-/m0/s1
定義日:2021-06-07
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

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件を2024-08-07に公開中

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