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KMK
KMK
表記:methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-carboxylate
組成式:C24 H30 N8 O4
SMILES:COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4nc(N)nc(N)c4n3
InChi:InChI=1S/C24H30N8O4/c1-36-23(35)16-7-10-31(11-8-16)22(34)15-3-5-18(6-4-15)32(9-2-12-33)14-17-13-27-21-19(28-17)20(25)29-24(26)30-21/h3-6,13,16,33H,2,7-12,14H2,1H3,(H4,25,26,27,29,30)
定義日:2019-06-07
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-carboxylate
KMW
KMW
表記:3-(4-aminocarbonylphenoxy)benzamide
組成式:C14 H12 N2 O3
SMILES:NC(=O)c1ccc(Oc2cccc(c2)C(N)=O)cc1
InChi:InChI=1S/C14H12N2O3/c15-13(17)9-4-6-11(7-5-9)19-12-3-1-2-10(8-12)14(16)18/h1-8H,(H2,15,17)(H2,16,18)
定義日:2019-06-10
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:3-(4-aminocarbonylphenoxy)benzamide
N9W
N9W
表記:4-[(2-methyl-3,4-dihydro-1~{H}-pyrido[4,3-b]indol-5-yl)methyl]-~{N}-oxidanyl-benzamide
組成式:C20 H21 N3 O2
SMILES:CN1CCc2n(Cc3ccc(cc3)C(=O)NO)c4ccccc4c2C1
InChi:InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
定義日:2019-11-21
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:4-[(2-methyl-3,4-dihydro-1~{H}-pyrido[4,3-b]indol-5-yl)methyl]-~{N}-oxidanyl-benzamide
JHC
JHC
表記:[(2S)-2-[(2S)-butan-2-yl]-4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone
組成式:C26 H29 Cl N6 O2
SMILES:N3(c2oc1c(cc(cc1)Cl)n2)CC(C(CC)C)N(CCC3)C(=O)c4c(ccc(c4)C)n5nccn5
InChi:InChI=1S/C26H29ClN6O2/c1-4-18(3)23-16-31(26-30-21-15-19(27)7-9-24(21)35-26)12-5-13-32(23)25(34)20-14-17(2)6-8-22(20)33-28-10-11-29-33/h6-11,14-15,18,23H,4-5,12-13,16H2,1-3H3/t18-,23+/m0/s1
定義日:2019-12-20
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:[(2S)-2-[(2S)-butan-2-yl]-4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone
L4B
L4B
表記:(4~{a}~{R},4~{b}~{S},6~{a}~{R},11~{a}~{R},11~{b}~{S},13~{a}~{R})-1,1,4~{a},6~{a},11~{b}-pentamethyl-9,10-bis(oxidanyl)- 3,4,4~{b},5,6,11,11~{a},12,13,13~{a}-decahydro-2~{H}-indeno[2,1-a]phenanthrene-7-carboxylic acid
組成式:C27 H38 O4
SMILES:CC1(C)CCC[C]2(C)[CH]1CC[C]3(C)[CH]2CC[C]4(C)[CH]3Cc5c(O)c(O)cc(C(O)=O)c45
InChi:InChI=1S/C27H38O4/c1-24(2)9-6-10-25(3)18(24)7-11-26(4)19(25)8-12-27(5)20(26)14-15-21(27)16(23(30)31)13-17(28)22(15)29/h13,18-20,28-29H,6-12,14H2,1-5H3,(H,30,31)/t18-,19+,20-,25-,26+,27-/m1/s1
別名:merosterolic acid A
定義日:2019-07-19
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:(4~{a}~{R},4~{b}~{S},6~{a}~{R},11~{a}~{R},11~{b}~{S},13~{a}~{R})-1,1,4~{a},6~{a},11~{b}-pentamethyl-9,10-bis(oxidanyl)-3,4,4~{b},5,6,11,11~{a},12,13,13~{a}-decahydro-2~{H}-indeno[2,1-a]phenanthrene-7-carboxylic acid
L4E
L4E
表記:geranylgeranyl dihydroxybenzoate
組成式:C27 H38 O4
SMILES:CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCc1cc(cc(O)c1O)C(O)=O
InChi:InChI=1S/C27H38O4/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-23-17-24(27(30)31)18-25(28)26(23)29/h9,11,13,15,17-18,28-29H,6-8,10,12,14,16H2,1-5H3,(H,30,31)/b20-11+,21-13+,22-15+
定義日:2019-07-19
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:3,4-bis(oxidanyl)-5-[(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzoic acid
L4H
L4H
表記:farnesyl dihydroxybenzoate
組成式:C22 H30 O4
SMILES:CC(C)=CCCC(C)=CCCC(C)=CCc1cc(cc(O)c1O)C(O)=O
InChi:InChI=1S/C22H30O4/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18-13-19(22(25)26)14-20(23)21(18)24/h7,9,11,13-14,23-24H,5-6,8,10,12H2,1-4H3,(H,25,26)/b16-9+,17-11+
定義日:2019-07-19
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:3,4-bis(oxidanyl)-5-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
TUY
TUY
表記:(3S,5S,9R,20R,21R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,20, 21-pentahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name)
組成式:C25 H40 N7 O21 P3 S
SMILES:O(P(=O)(O)OCC1C(OP(=O)(O)O)C(O)C(O1)n3cnc2c3ncnc2N)P(OCC(C(C(NCCC(=O)NCCSC(=O)C(C(C(O)=O)O)O)=O)O)(C)C)(O)=O
InChi:InChI=1S/C25H40N7O21P3S/c1-25(2,18(37)21(38)28-4-3-12(33)27-5-6-57-24(41)15(35)14(34)23(39)40)8-50-56(47,48)53-55(45,46)49-7-11-17(52-54(42,43)44)16(36)22(51-11)32-10-31-13-19(26)29-9-30-20(13)32/h9-11,14-18,22,34-37H,3-8H2,1-2H3,(H,27,33)(H,28,38)(H,39,40)(H,45,46)(H,47,48)(H2,26,29,30)(H2,42,43,44)/t11-,14-,15-,16-,17-,18+,22-/m1/s1
別名:Tartryl-CoA
定義日:2020-04-01
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:(3S,5S,9R,20R,21R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,20,21-pentahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name)
K8N
K8N
表記:(1~{S},2~{R},3~{S},5~{R})-3-[2-(2-azanyl-3-bromanyl-quinolin-7-yl)ethyl]-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)cyclop entane-1,2-diol
組成式:C22 H23 Br N6 O2
SMILES:Nc1nc2cc(CC[CH]3C[CH]([CH](O)[CH]3O)n4ccc5c(N)ncnc45)ccc2cc1Br
InChi:InChI=1S/C22H23BrN6O2/c23-15-8-12-3-1-11(7-16(12)28-21(15)25)2-4-13-9-17(19(31)18(13)30)29-6-5-14-20(24)26-10-27-22(14)29/h1,3,5-8,10,13,17-19,30-31H,2,4,9H2,(H2,25,28)(H2,24,26,27)/t13-,17+,18+,19-/m0/s1
別名:JNJ45031882
定義日:2019-05-02
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:(1~{S},2~{R},3~{S},5~{R})-3-[2-(2-azanyl-3-bromanyl-quinolin-7-yl)ethyl]-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
PKB
PKB
表記:4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-~{N}-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
組成式:C20 H17 F3 N6 O2
SMILES:CCOc1ccc2n(ncc2c3ccnc(Nc4cc(OC)cc(c4)C(F)(F)F)n3)n1
InChi:InChI=1S/C20H17F3N6O2/c1-3-31-18-5-4-17-15(11-25-29(17)28-18)16-6-7-24-19(27-16)26-13-8-12(20(21,22)23)9-14(10-13)30-2/h4-11H,3H2,1-2H3,(H,24,26,27)
定義日:2020-04-24
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-~{N}-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
OSZ
OSZ
表記:5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-piperazin-1-yl-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
組成式:C32 H41 N7 O3
SMILES:Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCCC3)C(=O)N4CCNCC4)c5ccccc5
InChi:InChI=1S/C32H41N7O3/c33-29-27(22-36-39(29)26-9-5-2-6-10-26)31(41)35-21-24-11-14-25(15-12-24)30(40)37-28(16-13-23-7-3-1-4-8-23)32(42)38-19-17-34-18-20-38/h2,5-6,9-12,14-15,22-23,28,34H,1,3-4,7-8,13,16-21,33H2,(H,35,41)(H,37,40)/t28-/m0/s1
定義日:2020-04-03
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-piperazin-1-yl-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
OUQ
OUQ
表記:(2~{R})-2-(3-fluorophenyl)-5,5-dimethyl-morpholine
組成式:C12 H16 F N O
SMILES:CC1(C)CO[CH](CN1)c2cccc(F)c2
InChi:InChI=1S/C12H16FNO/c1-12(2)8-15-11(7-14-12)9-4-3-5-10(13)6-9/h3-6,11,14H,7-8H2,1-2H3/t11-/m0/s1
定義日:2020-04-06
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:(2~{R})-2-(3-fluorophenyl)-5,5-dimethyl-morpholine
OUW
OUW
表記:~{N}-methyl-4-(methylamino)pyridine-2-carboxamide
組成式:C8 H11 N3 O
SMILES:CNC(=O)c1cc(NC)ccn1
InChi:InChI=1S/C8H11N3O/c1-9-6-3-4-11-7(5-6)8(12)10-2/h3-5H,1-2H3,(H,9,11)(H,10,12)
定義日:2020-04-06
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:~{N}-methyl-4-(methylamino)pyridine-2-carboxamide
OUZ
OUZ
表記:~{N}-ethyl-2-[(2~{S},5~{R})-5-methyl-2-phenyl-morpholin-4-yl]ethanamine
組成式:C15 H24 N2 O
SMILES:CCNCCN1C[CH](OC[CH]1C)c2ccccc2
InChi:InChI=1S/C15H24N2O/c1-3-16-9-10-17-11-15(18-12-13(17)2)14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-12H2,1-2H3/t13-,15-/m1/s1
定義日:2020-04-06
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:~{N}-ethyl-2-[(2~{S},5~{R})-5-methyl-2-phenyl-morpholin-4-yl]ethanamine
OW8
OW8
表記:~{N}-methyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide
組成式:C8 H11 N3 O
SMILES:CNC(=O)c1n[nH]c2CCCc12
InChi:InChI=1S/C8H11N3O/c1-9-8(12)7-5-3-2-4-6(5)10-11-7/h2-4H2,1H3,(H,9,12)(H,10,11)
定義日:2020-04-06
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:~{N}-methyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide
OXB
OXB
表記:3-[(2~{R},5~{S})-2-(2,5-dimethylphenyl)-5-methyl-morpholin-4-yl]propane-1-sulfonamide
組成式:C16 H26 N2 O3 S
SMILES:C[CH]1CO[CH](CN1CCC[S](N)(=O)=O)c2cc(C)ccc2C
InChi:InChI=1S/C16H26N2O3S/c1-12-5-6-13(2)15(9-12)16-10-18(14(3)11-21-16)7-4-8-22(17,19)20/h5-6,9,14,16H,4,7-8,10-11H2,1-3H3,(H2,17,19,20)/t14-,16-/m0/s1
定義日:2020-04-07
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:3-[(2~{R},5~{S})-2-(2,5-dimethylphenyl)-5-methyl-morpholin-4-yl]propane-1-sulfonamide
P0B
P0B
表記:6-[[(2-chloranyl-6-fluoranyl-phenyl)methyl-methyl-amino]methyl]-1~{H}-pyrimidine-2,4-dione
組成式:C13 H13 Cl F N3 O2
SMILES:CN(CC1=CC(=O)NC(=O)N1)Cc2c(F)cccc2Cl
InChi:InChI=1S/C13H13ClFN3O2/c1-18(6-8-5-12(19)17-13(20)16-8)7-9-10(14)3-2-4-11(9)15/h2-5H,6-7H2,1H3,(H2,16,17,19,20)
定義日:2020-04-14
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:6-[[(2-chloranyl-6-fluoranyl-phenyl)methyl-methyl-amino]methyl]-1~{H}-pyrimidine-2,4-dione
P0N
P0N
表記:(2~{R})-2-(2-chlorophenyl)-5,5-dimethyl-morpholine
組成式:C12 H16 Cl N O
SMILES:CC1(C)CO[CH](CN1)c2ccccc2Cl
InChi:InChI=1S/C12H16ClNO/c1-12(2)8-15-11(7-14-12)9-5-3-4-6-10(9)13/h3-6,11,14H,7-8H2,1-2H3/t11-/m0/s1
定義日:2020-04-14
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:(2~{R})-2-(2-chlorophenyl)-5,5-dimethyl-morpholine
P0Q
P0Q
表記:(2~{R},3~{R})-2-(3-chlorophenyl)-3,5,5-trimethyl-morpholine
組成式:C13 H18 Cl N O
SMILES:C[CH]1NC(C)(C)CO[CH]1c2cccc(Cl)c2
InChi:InChI=1S/C13H18ClNO/c1-9-12(16-8-13(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,12,15H,8H2,1-3H3/t9-,12+/m1/s1
定義日:2020-04-14
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:(2~{R},3~{R})-2-(3-chlorophenyl)-3,5,5-trimethyl-morpholine
P0W
P0W
表記:6-[[methyl-[(1-phenylpyrazol-3-yl)methyl]amino]methyl]-1~{H}-pyrimidine-2,4-dione
組成式:C16 H17 N5 O2
SMILES:CN(CC1=CC(=O)NC(=O)N1)Cc2ccn(n2)c3ccccc3
InChi:InChI=1S/C16H17N5O2/c1-20(11-13-9-15(22)18-16(23)17-13)10-12-7-8-21(19-12)14-5-3-2-4-6-14/h2-9H,10-11H2,1H3,(H2,17,18,22,23)
定義日:2020-04-14
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:6-[[methyl-[(1-phenylpyrazol-3-yl)methyl]amino]methyl]-1~{H}-pyrimidine-2,4-dione
P0Z
P0Z
表記:3-[(2~{R})-5,5-dimethyl-2-phenyl-morpholin-4-yl]-~{N}-(methylcarbamoyl)propanamide
組成式:C17 H25 N3 O3
SMILES:CNC(=O)NC(=O)CCN1C[CH](OCC1(C)C)c2ccccc2
InChi:InChI=1S/C17H25N3O3/c1-17(2)12-23-14(13-7-5-4-6-8-13)11-20(17)10-9-15(21)19-16(22)18-3/h4-8,14H,9-12H2,1-3H3,(H2,18,19,21,22)/t14-/m0/s1
定義日:2020-04-14
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:3-[(2~{R})-5,5-dimethyl-2-phenyl-morpholin-4-yl]-~{N}-(methylcarbamoyl)propanamide
P1Q
P1Q
表記:1-[(2~{R},5~{S})-2-(3-chlorophenyl)-5-methyl-morpholin-4-yl]-3-methoxy-propan-2-ol
組成式:C15 H22 Cl N O3
SMILES:COCC(O)CN1C[CH](OC[CH]1C)c2cccc(Cl)c2
InChi:InChI=1S/C15H22ClNO3/c1-11-9-20-15(12-4-3-5-13(16)6-12)8-17(11)7-14(18)10-19-2/h3-6,11,14-15,18H,7-10H2,1-2H3/t11-,14?,15-/m0/s1
定義日:2020-04-14
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:1-[(2~{R},5~{S})-2-(3-chlorophenyl)-5-methyl-morpholin-4-yl]-3-methoxy-propan-2-ol
P5H
P5H
表記:6-methyl-~{N}-[2-(methylsulfonylamino)ethyl]-2-oxidanylidene-3~{H}-pyridine-3-carboxamide
組成式:C10 H15 N3 O4 S
SMILES:CC1=NC(=O)[CH](C=C1)C(=O)NCCN[S](C)(=O)=O
InChi:InChI=1S/C10H15N3O4S/c1-7-3-4-8(10(15)13-7)9(14)11-5-6-12-18(2,16)17/h3-4,8,12H,5-6H2,1-2H3,(H,11,14)/t8-/m0/s1
定義日:2020-04-15
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:6-methyl-~{N}-[2-(methylsulfonylamino)ethyl]-2-oxidanylidene-3~{H}-pyridine-3-carboxamide
P5W
P5W
表記:4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
組成式:C16 H12 N2 O2 S
SMILES:OC(=O)c1ccc(Nc2scc(n2)c3ccccc3)cc1
InChi:InChI=1S/C16H12N2O2S/c19-15(20)12-6-8-13(9-7-12)17-16-18-14(10-21-16)11-4-2-1-3-5-11/h1-10H,(H,17,18)(H,19,20)
定義日:2020-04-16
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
MQH
MQH
表記:Bottromycin A2
組成式:C42 H62 N8 O7 S
SMILES:COC(=O)C[CH](NC(=O)[CH](NC(=O)[CH](N=C1NCC(=O)N2CC[CH](C)[CH]2C(=O)N[CH](C(C)C)C(=O)N[CH]1C(C)(C)C)C(C)(C)C)[CH](C)c3ccccc3)c4sccn4
InChi:InChI=1S/C42H62N8O7S/c1-23(2)30-36(53)49-33(41(5,6)7)35(44-22-28(51)50-19-17-24(3)32(50)38(55)46-30)48-34(42(8,9)10)39(56)47-31(25(4)26-15-13-12-14-16-26)37(54)45-27(21-29(52)57-11)40-43-18-20-58-40/h12-16,18,20,23-25,27,30-34H,17,19,21-22H2,1-11H3,(H,44,48)(H,45,54)(H,46,55)(H,47,56)(H,49,53)/t24-,25+,27-,30+,31+,32+,33-,34-/m1/s1
定義日:2019-10-21
最終更新日:2020-07-10
公開日:2020-07-15
識別子（ID）:methyl (3~{R})-3-[[(2~{S},3~{S})-2-[[(2~{S})-2-[(~{E})-[(6~{S},9~{S},12~{S},13~{R})-6-~{tert}-butyl-13-methyl-2,8,11-tris(oxidanylidene)-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-5-ylidene]amino]-3,3-dimethyl-butanoyl]amino]-3-phenyl-butanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate

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件を2025-07-09に公開中

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