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6YU
6YU
表記:FAD-MDL72527 adduct
組成式:C39 H53 N11 O15 P2
SMILES:CC(=CC=NCCCCNC[CH]=[C]=[CH2])N1c2cc(C)c(C)cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6
InChi:InChI=1S/C39H53N11O15P2/c1-5-6-10-41-11-7-8-12-42-13-9-23(4)50-25-15-22(3)21(2)14-24(25)48(36-30(50)37(56)47-39(57)46-36)16-26(51)31(53)27(52)17-62-66(58,59)65-67(60,61)63-18-28-32(54)33(55)38(64-28)49-20-45-29-34(40)43-19-44-35(29)49/h6,9,13-15,19-20,26-28,31-33,38,41,51-55H,1,7-8,10-12,16-18H2,2-4H3,(H,58,59)(H,60,61)(H2,40,43,44)(H2,46,47,56,57)/b23-9+,42-13+/t26-,27+,28+,31-,32+,33+,38+/m0/s1
定義日:2016-07-27
最終更新日:2017-08-11
公開日:2017-08-16
識別子（ID）:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(~{E})-4-[4-(buta-2,3-dienylamino)butylimino]but-2-en-2-yl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
6Z9
6Z9
表記:3-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
組成式:C18 H19 F3 N2 O5 S2
SMILES:N[S](=O)(=O)c1c(F)c(F)c(c(N[CH]2CCCc3ccccc23)c1F)[S](=O)(=O)CCO
InChi:InChI=1S/C18H19F3N2O5S2/c19-13-14(20)18(29(25,26)9-8-24)16(15(21)17(13)30(22,27)28)23-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12,23-24H,3,5,7-9H2,(H2,22,27,28)/t12-/m0/s1
定義日:2016-07-28
最終更新日:2017-08-11
公開日:2017-08-16
識別子（ID）:2,3,6-tris(fluoranyl)-4-(2-hydroxyethylsulfonyl)-5-[[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide
748
748
表記:N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide
組成式:C34 H34 N8 O2
SMILES:CN(C)CCN(Cc1ccc(cc1)C(=O)Nc2ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)C(=O)c5cccnc5
InChi:InChI=1S/C34H34N8O2/c1-24-8-13-29(20-31(24)40-34-37-17-14-30(39-34)27-6-4-15-35-21-27)38-32(43)26-11-9-25(10-12-26)23-42(19-18-41(2)3)33(44)28-7-5-16-36-22-28/h4-17,20-22H,18-19,23H2,1-3H3,(H,38,43)(H,37,39,40)
定義日:2016-08-23
最終更新日:2017-08-11
公開日:2017-08-16
識別子（ID）:~{N}-[2-(dimethylamino)ethyl]-~{N}-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide
A6S
A6S
表記:1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine
組成式:C28 H30 F N3 O
SMILES:c1cc(F)cc4c1c(cn4c3ccnc(c2cccc(OC)c2)c3)CNCC5CCCCC5
InChi:InChI=1S/C28H30FN3O/c1-33-25-9-5-8-21(14-25)27-16-24(12-13-31-27)32-19-22(26-11-10-23(29)15-28(26)32)18-30-17-20-6-3-2-4-7-20/h5,8-16,19-20,30H,2-4,6-7,17-18H2,1H3
定義日:2017-07-07
最終更新日:2017-08-11
公開日:2017-08-16
識別子（ID）:1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine
A7Y
A7Y
表記:N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide
組成式:C29 H28 Cl N3 O2
SMILES:c5(ccc(CN1CC(CC1)N(C)C(c4c2ccccc2nc(c3cc(ccc3)OC)c4)=O)cc5)Cl
InChi:InChI=1S/C29H28ClN3O2/c1-32(23-14-15-33(19-23)18-20-10-12-22(30)13-11-20)29(34)26-17-28(21-6-5-7-24(16-21)35-2)31-27-9-4-3-8-25(26)27/h3-13,16-17,23H,14-15,18-19H2,1-2H3/t23-/m1/s1
定義日:2017-07-10
最終更新日:2017-08-11
公開日:2017-08-16
識別子（ID）:N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide
99E
99E
表記:~{N}-[[2,8-bis(oxidanyl)naphthalen-1-yl]methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide
組成式:C21 H22 N2 O4
SMILES:CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2c(O)ccc3cccc(O)c23
InChi:InChI=1S/C21H22N2O4/c1-4-14-18(12(3)24)11(2)23-20(14)21(27)22-10-15-16(25)9-8-13-6-5-7-17(26)19(13)15/h5-9,23,25-26H,4,10H2,1-3H3,(H,22,27)
定義日:2017-04-28
最終更新日:2017-08-11
公開日:2017-08-16
識別子（ID）:~{N}-[[2,8-bis(oxidanyl)naphthalen-1-yl]methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide
8VS
8VS
表記:4-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phenylalanyl-3-bromo-N-methyl-L-phenylalaninamide
組成式:C34 H39 Br N4 O4
SMILES:N(C(C(c1ccccc1)C2CCCCC2)=O)C(C(=O)NC(C(=O)NC)Cc3cc(ccc3)Br)Cc4ccc(cc4)C(=O)N
InChi:InChI=1S/C34H39BrN4O4/c1-37-32(41)28(21-23-9-8-14-27(35)19-23)38-33(42)29(20-22-15-17-26(18-16-22)31(36)40)39-34(43)30(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2,4-5,8-11,14-19,25,28-30H,3,6-7,12-13,20-21H2,1H3,(H2,36,40)(H,37,41)(H,38,42)(H,39,43)/t28-,29-,30-/m0/s1
定義日:2017-03-07
最終更新日:2017-08-11
公開日:2017-08-16
識別子（ID）:4-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phenylalanyl-3-bromo-N-methyl-L-phenylalaninamide
LAA
LAA
表記:(3R)-3-hydroxy-L-alpha-asparagine
組成式:C4 H8 N2 O4
SMILES:O=C(N)C(N)C(O)C(=O)O
InChi:InChI=1S/C4H8N2O4/c5-1(3(6)8)2(7)4(9)10/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2+/m0/s1
定義日:2008-03-26
最終更新日:2017-08-09
識別子（ID）:(3R)-3-hydroxy-L-alpha-asparagine
O2S
O2S
表記:(2~{R})-4-methyl-2-[(1~{S})-1-sulfanylethyl]pentanoic acid
組成式:C8 H16 O2 S
SMILES:CC(C)C[CH]([CH](C)S)C(O)=O
InChi:InChI=1S/C8H16O2S/c1-5(2)4-7(6(3)11)8(9)10/h5-7,11H,4H2,1-3H3,(H,9,10)/t6-,7-/m0/s1
定義日:2017-07-31
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:(2~{R})-4-methyl-2-[(1~{S})-1-sulfanylethyl]pentanoic acid
QZQ
QZQ
表記:Betulinic Acid
組成式:C30 H46 O3
SMILES:CC(=C)[CH]1CC[C]2(CC[C]3(C)[CH](CC[CH]4[C]5(C)C=C[CH](O)C(C)(C)[CH]5CC[C]34C)[CH]12)C(O)=O
InChi:InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h12-13,19-24,31H,1,8-11,14-17H2,2-7H3,(H,32,33)/t19-,20+,21+,22+,23-,24+,27-,28+,29+,30-/m0/s1
定義日:2016-08-26
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{S},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-oxidanyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7~{a},9,11~{b},12,13,13~{a},13~{b}-tetradecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid
MJC
MJC
表記:dolichyl phosphate mannose
組成式:C61 H103 O9 P
SMILES:C[CH](CCO[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChi:InChI=1S/C61H103O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,56-65H,13-22,24,26,28,30,32,34,36,38,40,42-45H2,1-12H3,(H,66,67)/b47-25+,48-27?,49-29-,50-31?,51-33+,52-35+,53-37+,54-39-,55-41?/t56-,57-,58-,59+,60+,61+/m1/s1
定義日:2016-12-08
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] [(3~{R},14~{E},18~{E},22~{E},30~{Z},34~{E},38~{E})-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,14,18,22,26,30,34,38,42-decaenyl] hydrogen phosphate
LS8
LS8
表記:4-cyano-~{N}-(1,3-dimethyl-2-oxidanylidene-quinolin-6-yl)-2-methoxy-benzenesulfonamide
組成式:C19 H17 N3 O4 S
SMILES:COc1cc(ccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)C(=Cc3c2)C)C#N
InChi:InChI=1S/C19H17N3O4S/c1-12-8-14-10-15(5-6-16(14)22(2)19(12)23)21-27(24,25)18-7-4-13(11-20)9-17(18)26-3/h4-10,21H,1-3H3
定義日:2017-01-26
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:4-cyano-~{N}-(1,3-dimethyl-2-oxidanylidene-quinolin-6-yl)-2-methoxy-benzenesulfonamide
P6A
P6A
表記:3-(5-chlorofuran-2-yl)-5-methyl-4-phenyl-1,2-oxazole
組成式:C14 H10 Cl N O2
SMILES:Cc2c(c(c1oc(cc1)Cl)no2)c3ccccc3
InChi:InChI=1S/C14H10ClNO2/c1-9-13(10-5-3-2-4-6-10)14(16-18-9)11-7-8-12(15)17-11/h2-8H,1H3
定義日:2016-12-09
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:3-(5-chlorofuran-2-yl)-5-methyl-4-phenyl-1,2-oxazole
81V
81V
表記:N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzamide
組成式:C25 H27 F2 N3 O5
SMILES:c3c(C#Cc1ccc(C(=O)NC(C(=O)NO)C(C)(O)C(F)F)cc1)ccc(CN2CCOCC2)c3
InChi:InChI=1S/C25H27F2N3O5/c1-25(33,24(26)27)21(23(32)29-34)28-22(31)20-10-8-18(9-11-20)3-2-17-4-6-19(7-5-17)16-30-12-14-35-15-13-30/h4-11,21,24,33-34H,12-16H2,1H3,(H,28,31)(H,29,32)/t21-,25+/m1/s1
定義日:2016-12-14
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzamide
83R
83R
表記:dibenzothiophene
組成式:C12 H8 S
SMILES:s1c2ccccc2c3ccccc13
InChi:InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
定義日:2017-04-05
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:dibenzothiophene
83U
83U
表記:dibenzothiophene 5-oxide
組成式:C12 H8 O S
SMILES:O=[S]1c2ccccc2c3ccccc13
InChi:InChI=1S/C12H8OS/c13-14-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H
定義日:2017-04-06
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:dibenzothiophene 5-oxide
8CC
8CC
表記:N-methyl-4-pyridin-4-yl-1H-pyrrole-2-carboxamide
組成式:C11 H11 N3 O
SMILES:CNC(=O)c1[nH]cc(c1)c2ccncc2
InChi:InChI=1S/C11H11N3O/c1-12-11(15)10-6-9(7-14-10)8-2-4-13-5-3-8/h2-7,14H,1H3,(H,12,15)
定義日:2017-06-08
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:~{N}-methyl-4-pyridin-4-yl-1~{H}-pyrrole-2-carboxamide
8D6
8D6
表記:3-chloranyl-4-pyridin-4-yl-1H-pyrrole-2-carboxamide
組成式:C10 H8 Cl N3 O
SMILES:NC(=O)c1[nH]cc(c1Cl)c2ccncc2
InChi:InChI=1S/C10H8ClN3O/c11-8-7(5-14-9(8)10(12)15)6-1-3-13-4-2-6/h1-5,14H,(H2,12,15)
定義日:2017-06-14
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:3-chloranyl-4-pyridin-4-yl-1~{H}-pyrrole-2-carboxamide
7A2
7A2
表記:3-C-carboxy-2-deoxy-L-threo-pentaric acid
組成式:C6 H8 O8
SMILES:C(CC(C(O)C(O)=O)(C(=O)O)O)(=O)O
InChi:InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6-/m0/s1
定義日:2016-09-20
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:3-C-carboxy-2-deoxy-L-threo-pentaric acid
7A3
7A3
表記:3-C-carboxy-2-deoxy-D-erythro-pentaric acid
組成式:C6 H8 O8
SMILES:OC(CC(=O)O)(C(C(O)=O)O)C(O)=O
InChi:InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m1/s1
定義日:2016-09-20
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:3-C-carboxy-2-deoxy-D-erythro-pentaric acid
7A4
7A4
表記:[(1Z)-5-fluoro-2-methyl-1-{[4-(propan-2-yl)phenyl]methylidene}-1H-inden-3-yl]acetic acid
組成式:C22 H21 F O2
SMILES:c3(ccc(/C=C2/C(C)=C(CC(O)=O)c1cc(ccc12)F)cc3)C(C)C
InChi:InChI=1S/C22H21FO2/c1-13(2)16-6-4-15(5-7-16)10-19-14(3)20(12-22(24)25)21-11-17(23)8-9-18(19)21/h4-11,13H,12H2,1-3H3,(H,24,25)/b19-10-
定義日:2016-09-20
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:[(1Z)-5-fluoro-2-methyl-1-{[4-(propan-2-yl)phenyl]methylidene}-1H-inden-3-yl]acetic acid
7B1
7B1
表記:N-(5-sulfamoyl-1,3-benzoxazol-2-yl)benzamide
組成式:C14 H11 N3 O4 S
SMILES:c1ccc(cc1)C(Nc3oc2ccc(cc2n3)S(N)(=O)=O)=O
InChi:InChI=1S/C14H11N3O4S/c15-22(19,20)10-6-7-12-11(8-10)16-14(21-12)17-13(18)9-4-2-1-3-5-9/h1-8H,(H2,15,19,20)(H,16,17,18)
定義日:2016-09-27
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:N-(5-sulfamoyl-1,3-benzoxazol-2-yl)benzamide
7B2
7B2
表記:4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde
組成式:C27 H29 Cl N9 O
SMILES:Cn1c(C)c(C=O)c(c1C)c2nnc3n2ncc4c(C)n(C)c(C[n+]5cc6c(C)n(C)c(C)c6c(Cl)n5)c34
InChi:InChI=1S/C27H29ClN9O/c1-13-18-9-29-37-26(23-17(5)34(7)15(3)20(23)12-38)30-31-27(37)24(18)21(35(13)8)11-36-10-19-14(2)33(6)16(4)22(19)25(28)32-36/h9-10,12H,11H2,1-8H3/q+1
定義日:2016-09-27
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde
7B3
7B3
表記:4-methoxy-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine
組成式:C10 H13 N3 O
SMILES:COc1nncc2c(C)n(C)c(C)c12
InChi:InChI=1S/C10H13N3O/c1-6-8-5-11-12-10(14-4)9(8)7(2)13(6)3/h5H,1-4H3
定義日:2016-09-27
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:4-methoxy-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine
7B4
7B4
表記:4-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine
組成式:C9 H10 Cl N3
SMILES:Cn1c(C)c2cnnc(Cl)c2c1C
InChi:InChI=1S/C9H10ClN3/c1-5-7-4-11-12-9(10)8(7)6(2)13(5)3/h4H,1-3H3
定義日:2016-09-27
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:4-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine

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件を2024-07-31に公開中

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