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XS9
XS9
表記:(1aR,1bS,4aS,7aS,7bS,8R,9R,9aS)-9a-(decanoyloxy)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl decanoate
組成式:C40 H64 O8
SMILES:CCCCCCCCCC(=O)OC12C(C3C=C(CO)CC4(O)C(=O)C(C)=CC4C3(O)C(C)C1OC(=O)CCCCCCCCC)C2(C)C
InChi:InChI=1S/C40H64O8/c1-7-9-11-13-15-17-19-21-32(42)47-36-28(4)39(46)30(24-29(26-41)25-38(45)31(39)23-27(3)35(38)44)34-37(5,6)40(34,36)48-33(43)22-20-18-16-14-12-10-8-2/h23-24,28,30-31,34,36,41,45-46H,7-22,25-26H2,1-6H3/t28-,30+,31-,34-,36-,38+,39-,40-/m1/s1
定義日:2022-12-06
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:(1aR,1bS,4aS,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl didecanoate
YDB
YDB
表記:1-[(2R)-2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-boronoethyl]-1H-1,2,3-triazole-4-carboxylic acid
組成式:C9 H12 B N7 O5 S2
SMILES:O=C(CSc1nnc(N)s1)NC(Cn1cc(nn1)C(=O)O)B(O)O
InChi:InChI=1S/C9H12BN7O5S2/c11-8-14-15-9(24-8)23-3-6(18)12-5(10(21)22)2-17-1-4(7(19)20)13-16-17/h1,5,21-22H,2-3H2,(H2,11,14)(H,12,18)(H,19,20)/t5-/m0/s1
定義日:2023-01-25
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:1-[(2R)-2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-boronoethyl]-1H-1,2,3-triazole-4-carboxylic acid
ZI3
ZI3
表記:N-[3-(4-chlorophenyl)oxetan-3-yl]-1-propanoyl-1,2,3,4-tetrahydroquinoline-5-carboxamide
組成式:C22 H23 Cl N2 O3
SMILES:O=C(NC1(COC1)c1ccc(Cl)cc1)c1cccc2N(CCCc21)C(=O)CC
InChi:InChI=1S/C22H23ClN2O3/c1-2-20(26)25-12-4-6-17-18(5-3-7-19(17)25)21(27)24-22(13-28-14-22)15-8-10-16(23)11-9-15/h3,5,7-11H,2,4,6,12-14H2,1H3,(H,24,27)
定義日:2023-06-23
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:N-[3-(4-chlorophenyl)oxetan-3-yl]-1-propanoyl-1,2,3,4-tetrahydroquinoline-5-carboxamide
ZI8
ZI8
表記:N-[3-(4-chlorophenyl)oxetan-3-yl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide
組成式:C20 H21 Cl N2 O3
SMILES:O=C(NC1(COC1)c1ccc(Cl)cc1)c1ccc(cc1)N1CCC(O)C1
InChi:InChI=1S/C20H21ClN2O3/c21-16-5-3-15(4-6-16)20(12-26-13-20)22-19(25)14-1-7-17(8-2-14)23-10-9-18(24)11-23/h1-8,18,24H,9-13H2,(H,22,25)/t18-/m0/s1
定義日:2023-06-23
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:N-[3-(4-chlorophenyl)oxetan-3-yl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide
L2F
L2F
表記:N-(1-naphthylsulfonyl)-(L)-isoleucyl-(L)-tryptophanol
組成式:C27 H31 N3 O4 S
SMILES:CC[CH](C)[CH](N[S](=O)(=O)c1cccc2ccccc12)C(=O)N[CH](CO)Cc3c[nH]c4ccccc34
InChi:InChI=1S/C27H31N3O4S/c1-3-18(2)26(30-35(33,34)25-14-8-10-19-9-4-5-12-23(19)25)27(32)29-21(17-31)15-20-16-28-24-13-7-6-11-22(20)24/h4-14,16,18,21,26,28,30-31H,3,15,17H2,1-2H3,(H,29,32)/t18-,21-,26-/m0/s1
別名:(2~{S},3~{S})-~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide
定義日:2022-06-14
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:(2~{S},3~{S})-~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide
L2X
L2X
表記:(2S,3S)-N3-[2-(4-hydroxyphenyl)ethyl]-N2-[(2S)-1-oxidanylidene-3-phenyl-1-[(phenylmethyl)amino]propan-2-yl]oxirane-2,3-dicarboxamide
組成式:C28 H29 N3 O5
SMILES:Oc1ccc(CCNC(=O)[CH]2O[CH]2C(=O)N[CH](Cc3ccccc3)C(=O)NCc4ccccc4)cc1
InChi:InChI=1S/C28H29N3O5/c32-22-13-11-19(12-14-22)15-16-29-27(34)24-25(36-24)28(35)31-23(17-20-7-3-1-4-8-20)26(33)30-18-21-9-5-2-6-10-21/h1-14,23-25,32H,15-18H2,(H,29,34)(H,30,33)(H,31,35)/t23-,24-,25-/m0/s1
別名:(2S,3S)-2-N-[(1S)-1-(benzylcarbamoyl)-2-phenylethyl]-3-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2,3-dicarboxamide
定義日:2022-06-14
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:(2~{S},3~{S})-~{N}3-[2-(4-hydroxyphenyl)ethyl]-~{N}2-[(2~{S})-1-oxidanylidene-3-phenyl-1-[(phenylmethyl)amino]propan-2-yl]oxirane-2,3-dicarboxamide
L3F
L3F
表記:(phenylmethyl) N-[(2S)-3-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]carbamate
組成式:C22 H28 N2 O4
SMILES:CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CO)Cc2ccccc2
InChi:InChI=1S/C22H28N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,16,19-20,25H,13-15H2,1-2H3,(H,23,26)(H,24,27)/t19-,20-/m0/s1
別名:benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
定義日:2022-06-14
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:(phenylmethyl) ~{N}-[(2~{S})-3-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]carbamate
LBJ
LBJ
表記:6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
組成式:C12 H14 N2 O
SMILES:COc1ccc2[nH]c3CNCCc3c2c1
InChi:InChI=1S/C12H14N2O/c1-15-8-2-3-11-10(6-8)9-4-5-13-7-12(9)14-11/h2-3,6,13-14H,4-5,7H2,1H3
定義日:2022-06-29
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:6-methoxy-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
LC9
LC9
表記:1H-indol-3-ylmethanamine
組成式:C9 H10 N2
SMILES:NCc1c[nH]c2ccccc12
InChi:InChI=1S/C9H10N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5,10H2
定義日:2022-06-29
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:1~{H}-indol-3-ylmethanamine
F96
F96
表記:1-[6-(3-fluorophenyl)benzimidazol-1-yl]-3-[(2R,3S)-3-oxidanylpiperidin-2-yl]propan-2-one
組成式:C21 H22 F N3 O2
SMILES:O[CH]1CCCN[CH]1CC(=O)Cn2cnc3ccc(cc23)c4cccc(F)c4
InChi:InChI=1S/C21H22FN3O2/c22-16-4-1-3-14(9-16)15-6-7-18-20(10-15)25(13-24-18)12-17(26)11-19-21(27)5-2-8-23-19/h1,3-4,6-7,9-10,13,19,21,23,27H,2,5,8,11-12H2/t19-,21+/m1/s1
定義日:2020-04-20
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:1-[6-(3-fluorophenyl)benzimidazol-1-yl]-3-[(2~{R},3~{S})-3-oxidanylpiperidin-2-yl]propan-2-one
F99
F99
表記:1-(5-chloranyl-4-methyl-benzimidazol-1-yl)-3-[(2R,3S)-3-oxidanylpiperidin-2-yl]propan-2-one
組成式:C16 H20 Cl N3 O2
SMILES:Cc1c(Cl)ccc2n(CC(=O)C[CH]3NCCC[CH]3O)cnc12
InChi:InChI=1S/C16H20ClN3O2/c1-10-12(17)4-5-14-16(10)19-9-20(14)8-11(21)7-13-15(22)3-2-6-18-13/h4-5,9,13,15,18,22H,2-3,6-8H2,1H3/t13-,15+/m1/s1
定義日:2020-04-20
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:1-(5-chloranyl-4-methyl-benzimidazol-1-yl)-3-[(2~{R},3~{S})-3-oxidanylpiperidin-2-yl]propan-2-one
F9C
F9C
表記:1-(6-bromanyl-7-methyl-imidazo[4,5-b]pyridin-3-yl)-3-[(2R,3S)-3-oxidanylpiperidin-2-yl]propan-2-one
組成式:C15 H19 Br N4 O2
SMILES:Cc1c(Br)cnc2n(CC(=O)C[CH]3NCCC[CH]3O)cnc12
InChi:InChI=1S/C15H19BrN4O2/c1-9-11(16)6-18-15-14(9)19-8-20(15)7-10(21)5-12-13(22)3-2-4-17-12/h6,8,12-13,17,22H,2-5,7H2,1H3/t12-,13+/m1/s1
定義日:2020-04-20
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:1-(6-bromanyl-7-methyl-imidazo[4,5-b]pyridin-3-yl)-3-[(2~{R},3~{S})-3-oxidanylpiperidin-2-yl]propan-2-one
F9O
F9O
表記:(2R,3S)-2-[3-[4,5-bis(chloranyl)benzimidazol-1-yl]propyl]piperidin-3-ol
組成式:C15 H19 Cl2 N3 O
SMILES:O[CH]1CCCN[CH]1CCCn2cnc3c(Cl)c(Cl)ccc23
InChi:InChI=1S/C15H19Cl2N3O/c16-10-5-6-12-15(14(10)17)19-9-20(12)8-2-3-11-13(21)4-1-7-18-11/h5-6,9,11,13,18,21H,1-4,7-8H2/t11-,13+/m1/s1
定義日:2020-04-20
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:(2~{R},3~{S})-2-[3-[4,5-bis(chloranyl)benzimidazol-1-yl]propyl]piperidin-3-ol
GH6
GH6
表記:2-[[2,6-bis(chloranyl)-3-phenylmethoxy-phenyl]amino]pyridine-3-carboxylic acid
組成式:C19 H14 Cl2 N2 O3
SMILES:OC(=O)c1cccnc1Nc2c(Cl)ccc(OCc3ccccc3)c2Cl
InChi:InChI=1S/C19H14Cl2N2O3/c20-14-8-9-15(26-11-12-5-2-1-3-6-12)16(21)17(14)23-18-13(19(24)25)7-4-10-22-18/h1-10H,11H2,(H,22,23)(H,24,25)
定義日:2022-05-08
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:2-[[2,6-bis(chloranyl)-3-phenylmethoxy-phenyl]amino]pyridine-3-carboxylic acid
K2I
K2I
表記:2,5-bis(bromanyl)cyclohexa-2,5-diene-1,4-dione
組成式:C6 H2 Br2 O2
SMILES:BrC1=CC(=O)C(=CC1=O)Br
InChi:InChI=1S/C6H2Br2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2H
定義日:2022-09-06
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:2,5-bis(bromanyl)cyclohexa-2,5-diene-1,4-dione
K3C
K3C
表記:2-phenylcyclohexa-2,5-diene-1,4-dione
組成式:C12 H8 O2
SMILES:O=C1C=CC(=O)C(=C1)c2ccccc2
InChi:InChI=1S/C12H8O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H
定義日:2022-09-06
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:2-phenylcyclohexa-2,5-diene-1,4-dione
IC4
IC4
表記:13-methoxy-~{N},~{N}-dimethyl-2-oxa-4-thia-6,7$l^{4}-diaza-3$l^{3}-cupratricyclo[7.4.0.0^{3,7}]trideca-1(9),5,7,10,12-pentaen-5-amine
組成式:C11 H13 Cu N3 O2 S
SMILES:COc1cccc2C=[N+]3N=C(S[Cu-]3Oc12)N(C)C
InChi:InChI=1S/C11H15N3O2S.Cu/c1-14(2)11(17)13-12-7-8-5-4-6-9(16-3)10(8)15
定義日:2022-06-25
最終更新日:2023-06-30
公開日:2023-07-05
9ZR
9ZR
表記:[(2~{R})-2-[(~{Z})-hexadec-9-enoyl]oxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (~{Z})-docos-13-enoate
組成式:C46 H89 N O8 P
SMILES:C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCC/C=CCCCCCCCC)OC(=O)CCCCCCC/C=CCCCCCC
InChi:InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h17,19-21,44H,6-16,18,22-43H2,1-5H3/p+1/b19-17-,21-20-/t44-/m1/s1
定義日:2023-04-20
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:(4R,7R,22Z)-7-{[(9Z)-hexadec-9-enoyl]oxy}-4-hydroxy-N,N,N-trimethyl-4,10-dioxo-3,5,9-trioxa-4lambda~5~-phosphahentriacont-22-en-1-aminium
R7L
R7L
表記:2,6-dimethoxy-N-{4-methoxy-6-[(1H-pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl}benzene-1-sulfonamide
組成式:C20 H20 N4 O6 S
SMILES:COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(cc(OC)c21)Cn1cccn1
InChi:InChI=1S/C20H20N4O6S/c1-27-14-6-4-7-15(28-2)19(14)31(25,26)23-20-18-16(29-3)10-13(11-17(18)30-22-20)12-24-9-5-8-21-24/h4-11H,12H2,1-3H3,(H,22,23)
定義日:2022-06-22
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:2,6-dimethoxy-N-{4-methoxy-6-[(1H-pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl}benzene-1-sulfonamide
SE1
SE1
表記:2-[(2-{[(3s,5s,7s)-adamantan-1-yl]sulfamoyl}phenyl)sulfanyl]benzoic acid
組成式:C23 H25 N O4 S2
SMILES:O=C(O)c1ccccc1Sc1ccccc1S(=O)(=O)NC12CC3CC(C1)CC(C2)C3
InChi:InChI=1S/C23H25NO4S2/c25-22(26)18-5-1-2-6-19(18)29-20-7-3-4-8-21(20)30(27,28)24-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17,24H,9-14H2,(H,25,26)/t15-,16+,17-,23-
定義日:2022-06-30
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:2-[(2-{[(3s,5s,7s)-adamantan-1-yl]sulfamoyl}phenyl)sulfanyl]benzoic acid
SJ9
SJ9
表記:5-(benzylcarbamoyl)-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-2-carboxylic acid
組成式:C24 H18 Cl F N2 O3
SMILES:O=C(O)c1cc2cc(ccc2n1Cc1ccc(Cl)c(F)c1)C(=O)NCc1ccccc1
InChi:InChI=1S/C24H18ClFN2O3/c25-19-8-6-16(10-20(19)26)14-28-21-9-7-17(11-18(21)12-22(28)24(30)31)23(29)27-13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,27,29)(H,30,31)
定義日:2022-07-05
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:5-(benzylcarbamoyl)-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-2-carboxylic acid
TW6
TW6
表記:[(1'R)-6'-hydroxy-1'-{4-[2-(methylamino)ethoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
組成式:C27 H28 N2 O3
SMILES:CNCCOc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChi:InChI=1S/C27H28N2O3/c1-28-15-16-32-23-10-7-19(8-11-23)25-24-12-9-22(30)17-21(24)18-27(13-14-27)29(25)26(31)20-5-3-2-4-6-20/h2-12,17,25,28,30H,13-16,18H2,1H3/t25-/m1/s1
定義日:2022-07-28
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:[(1'R)-6'-hydroxy-1'-{4-[2-(methylamino)ethoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
NE0
NE0
表記:[[(2R,3R,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
組成式:C9 H16 N2 O18 P4
SMILES:O[CH]1[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]([CH]1O[P](O)(O)=O)N2C=CC(=O)NC2=O
InChi:InChI=1S/C9H16N2O18P4/c12-5-1-2-11(9(14)10-5)8-7(27-30(15,16)17)6(13)4(26-8)3-25-32(21,22)29-33(23,24)28-31(18,19)20/h1-2,4,6-8,13H,3H2,(H,21,22)(H,23,24)(H,10,12,14)(H2,15,16,17)(H2,18,19,20)/t4-,6-,7-,8-/m1/s1
定義日:2023-01-12
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:[[(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
NE4
NE4
表記:(8alpha,9beta,10alpha,13alpha)-kaur-16-en-18-oic acid
組成式:C20 H30 O2
SMILES:C324C(C1(CCCC(C(O)=O)(C1CC2)C)C)CCC(C3)/C(=C)C4
InChi:InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1
別名:ent-kaurenoic acid
定義日:2019-05-14
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:(8alpha,9beta,10alpha,13alpha)-kaur-16-en-18-oic acid
U0R
U0R
表記:5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde
組成式:C13 H8 Br2 Cl N O2
SMILES:O=Cc1ncc(Br)cc1OCc1cc(Br)ccc1Cl
InChi:InChI=1S/C13H8Br2ClNO2/c14-9-1-2-11(16)8(3-9)7-19-13-4-10(15)5-17-12(13)6-18/h1-6H,7H2
定義日:2022-08-01
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde

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