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TT0
TT0
表記:[(2~{S},7~{S},11~{S},15~{S},19~{R},22~{R},26~{S},30~{R},34~{R},38~{S},43~{S},47~{S},51~{S},55~{R},58~{R},62~{S},66~{R},70~{R})-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol
組成式:C86 H172 O6
SMILES:C[CH]1CCC[CH](C)CCC[CH](C)CC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCO[CH](CO)COCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCO[CH](CO)COCC[CH](C)CCC1
InChi:InChI=1S/C86H172O6/c1-69-29-17-33-73(5)41-25-49-81(13)57-61-89-67-85(65-87)91-63-59-83(15)52-28-44-76(8)36-20-32-72(4)40-24-48-80(12)56-54-78(10)46-22-38-70(2)30-18-34-74(6)42-26-50-82(14)58-62-90-68-86(66-88)92-64-60-84(16)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-53-77(9)45-21-37-69/h69-88H,17-68H2,1-16H3/t69-,70-,71-,72-,73-,74-,75+,76+,77+,78+,79+,80+,81-,82-,83+,84+,85-,86-/m0/s1
定義日:2022-06-23
最終更新日:2023-03-17
公開日:2023-03-22
識別子（ID）:[(2~{S},7~{S},11~{S},15~{S},19~{R},22~{R},26~{S},30~{R},34~{R},38~{S},43~{S},47~{S},51~{S},55~{R},58~{R},62~{S},66~{R},70~{R})-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol
U3E
U3E
表記:2-[(cyclopropanecarbonyl)amino]-N-(5-phenylpyridin-3-yl)pyridine-4-carboxamide
組成式:C21 H18 N4 O2
SMILES:O=C(Nc1cc(ccn1)C(=O)Nc1cc(cnc1)c1ccccc1)C1CC1
InChi:InChI=1S/C21H18N4O2/c26-20(15-6-7-15)25-19-11-16(8-9-23-19)21(27)24-18-10-17(12-22-13-18)14-4-2-1-3-5-14/h1-5,8-13,15H,6-7H2,(H,24,27)(H,23,25,26)
定義日:2022-08-03
最終更新日:2023-03-17
公開日:2023-03-22
識別子（ID）:2-[(cyclopropanecarbonyl)amino]-N-(5-phenylpyridin-3-yl)pyridine-4-carboxamide
U6S
U6S
表記:(4S)-3-[(cyclopropylmethyl)amino]-N-(4-phenylpyridin-3-yl)imidazo[1,2-b]pyridazine-8-carboxamide
組成式:C22 H20 N6 O
SMILES:O=C(Nc1cnccc1c1ccccc1)c1ccnn2c(cnc12)NCC1CC1
InChi:InChI=1S/C22H20N6O/c29-22(27-19-13-23-10-8-17(19)16-4-2-1-3-5-16)18-9-11-26-28-20(14-25-21(18)28)24-12-15-6-7-15/h1-5,8-11,13-15,24H,6-7,12H2,(H,27,29)
定義日:2022-08-08
最終更新日:2023-03-17
公開日:2023-03-22
識別子（ID）:(4S)-3-[(cyclopropylmethyl)amino]-N-(4-phenylpyridin-3-yl)imidazo[1,2-b]pyridazine-8-carboxamide
UAU
UAU
表記:(4S)-N-{4-[(2S)-2-methylmorpholin-4-yl]pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide
組成式:C23 H22 N6 O2
SMILES:O=C(Nc1cnccc1N1CC(C)OCC1)c1ccnn2cc(nc21)c1ccccc1
InChi:InChI=1S/C23H22N6O2/c1-16-14-28(11-12-31-16)21-8-9-24-13-19(21)27-23(30)18-7-10-25-29-15-20(26-22(18)29)17-5-3-2-4-6-17/h2-10,13,15-16H,11-12,14H2,1H3,(H,27,30)/t16-/m0/s1
定義日:2022-08-15
最終更新日:2023-03-17
公開日:2023-03-22
識別子（ID）:(4S)-N-{4-[(2S)-2-methylmorpholin-4-yl]pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide
UP0
UP0
表記:(1~{Z},3~{R},4~{S},7~{S},8~{Z})-8-ethylidene-4,7-bis(oxidanyl)-5-oxidanylidene-3-propyl-cyclononene-1,2-dicarboxylic acid
組成式:C16 H22 O7
SMILES:CCC[CH]1[CH](O)C(=O)C[CH](O)C(CC(=C1C(O)=O)C(O)=O)=CC
InChi:InChI=1S/C16H22O7/c1-3-5-9-13(16(22)23)10(15(20)21)6-8(4-2)11(17)7-12(18)14(9)19/h4,9,11,14,17,19H,3,5-7H2,1-2H3,(H,20,21)(H,22,23)/b8-4-,13-10-/t9-,11+,14+/m1/s1
定義日:2023-02-08
最終更新日:2023-03-17
公開日:2023-03-22
識別子（ID）:(1~{Z},3~{R},4~{S},7~{S},8~{Z})-8-ethylidene-4,7-bis(oxidanyl)-5-oxidanylidene-3-propyl-cyclononene-1,2-dicarboxylic acid
JN9
JN9
表記:1-[(5R,8R,15S,18S)-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
組成式:C42 H60 N10 O5
SMILES:NCCCC[CH]1NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)Cc4cccc(CNC(=O)[CH](CC5CCCCC5)NC(=O)[CH](CCCCNC1=O)NC(N)=N)c4
InChi:InChI=1S/C42H60N10O5/c43-19-8-6-17-33-38(54)46-20-9-7-18-34(52-42(44)45)40(56)51-35(22-27-11-2-1-3-12-27)39(55)48-25-29-14-10-13-28(21-29)23-37(53)49-36(41(57)50-33)24-30-26-47-32-16-5-4-15-31(30)32/h4-5,10,13-16,21,26-27,33-36,47H,1-3,6-9,11-12,17-20,22-25,43H2,(H,46,54)(H,48,55)(H,49,53)(H,50,57)(H,51,56)(H4,44,45,52)/t33-,34+,35+,36-/m0/s1
別名:(2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA N-3,4-DIOL
定義日:2022-05-06
最終更新日:2023-03-17
公開日:2023-03-22
識別子（ID）:1-[(5~{R},8~{R},15~{S},18~{S})-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(1~{H}-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
S5V
S5V
表記:2-methyl-5-propan-2-yl-phenol
組成式:C10 H14 O
SMILES:CC(C)c1ccc(C)c(O)c1
InChi:InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
定義日:2022-12-13
最終更新日:2023-03-17
公開日:2023-03-22
識別子（ID）:2-methyl-5-propan-2-yl-phenol
V3U
V3U
表記:4-bromanyl-1-(2-methoxyethyl)pyridin-2-one
組成式:C8 H10 Br N O2
SMILES:COCCN1C=CC(=CC1=O)Br
InChi:InChI=1S/C8H10BrNO2/c1-12-5-4-10-3-2-7(9)6-8(10)11/h2-3,6H,4-5H2,1H3
定義日:2023-02-21
最終更新日:2023-03-17
公開日:2023-03-22
識別子（ID）:4-bromanyl-1-(2-methoxyethyl)pyridin-2-one
IGQ
IGQ
表記:(7~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
組成式:C16 H16 N2 O2
SMILES:O=C(Nc1noc2CCCCc12)[CH]3Cc4ccccc34
InChi:InChI=1S/C16H16N2O2/c19-16(13-9-10-5-1-2-6-11(10)13)17-15-12-7-3-4-8-14(12)20-18-15/h1-2,5-6,13H,3-4,7-9H2,(H,17,18,19)/t13-/m1/s1
定義日:2022-03-18
最終更新日:2023-03-17
公開日:2023-03-22
識別子（ID）:(7~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
WO9
WO9
表記:(2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(dodecanoyloxy)propyl heptadecanoate
組成式:C34 H68 N O8 P
SMILES:NCCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChi:InChI=1S/C34H68NO8P/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-33(36)40-30-32(31-42-44(38,39)41-29-28-35)43-34(37)27-25-23-21-18-12-10-8-6-4-2/h32H,3-31,35H2,1-2H3,(H,38,39)/t32-/m1/s1
定義日:2022-10-04
最終更新日:2023-03-17
公開日:2023-03-22
識別子（ID）:(2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(dodecanoyloxy)propyl heptadecanoate
X3D
X3D
表記:(14S,17R)-20-amino-17-hydroxy-11,17-dioxo-12,16,18-trioxa-17lambda~5~-phosphaicosan-14-yl tetradecanoate
組成式:C30 H60 N O8 P
SMILES:NCCOP(O)(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChi:InChI=1S/C30H60NO8P/c1-3-5-7-9-11-13-14-15-17-19-21-23-30(33)39-28(27-38-40(34,35)37-25-24-31)26-36-29(32)22-20-18-16-12-10-8-6-4-2/h28H,3-27,31H2,1-2H3,(H,34,35)/t28-/m0/s1
定義日:2022-10-26
最終更新日:2023-03-17
公開日:2023-03-22
識別子（ID）:(14S,17R)-20-amino-17-hydroxy-11,17-dioxo-12,16,18-trioxa-17lambda~5~-phosphaicosan-14-yl tetradecanoate
Y5B
Y5B
表記:N-[([1,1'-biphenyl]-4-yl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
組成式:C28 H21 F6 N O3 S
SMILES:O=S(=O)(N(Cc1ccc(cc1)c1ccccc1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChi:InChI=1S/C28H21F6NO3S/c29-27(30,31)26(36,28(32,33)34)23-15-17-24(18-16-23)35(39(37,38)25-9-5-2-6-10-25)19-20-11-13-22(14-12-20)21-7-3-1-4-8-21/h1-18,36H,19H2
定義日:2023-01-05
最終更新日:2023-03-10
公開日:2023-03-15
識別子（ID）:N-[([1,1'-biphenyl]-4-yl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
KZ6
KZ6
表記:4-iodobenzoic acid
組成式:C7 H5 I O2
SMILES:OC(=O)c1ccc(I)cc1
InChi:InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
定義日:2022-02-24
最終更新日:2023-03-10
公開日:2023-03-15
識別子（ID）:4-iodobenzoic acid
L3C
L3C
表記:4-(chloromethyl)benzoic acid
組成式:C8 H7 Cl O2
SMILES:ClCc1ccc(cc1)C(=O)O
InChi:InChI=1S/C8H7ClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
定義日:2022-02-25
最終更新日:2023-03-10
公開日:2023-03-15
識別子（ID）:4-(chloromethyl)benzoic acid
L3K
L3K
表記:4-(2-bromoethyl)benzoic acid
組成式:C9 H9 Br O2
SMILES:BrCCc1ccc(cc1)C(=O)O
InChi:InChI=1S/C9H9BrO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)
定義日:2022-02-25
最終更新日:2023-03-10
公開日:2023-03-15
識別子（ID）:4-(2-bromoethyl)benzoic acid
L4I
L4I
表記:4-(2-chloroethyl)benzoic acid
組成式:C9 H9 Cl O2
SMILES:ClCCc1ccc(cc1)C(=O)O
InChi:InChI=1S/C9H9ClO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)
定義日:2022-02-28
最終更新日:2023-03-10
公開日:2023-03-15
識別子（ID）:4-(2-chloroethyl)benzoic acid
KKC
KKC
表記:delta-{1-([2,2'-bipyridin]-5-ylmethyl)pyrrolidine-2,5-dione}bis[2-(2,4-difluorophenyl)pyridine)]iridium(III)
組成式:C37 H25 F4 Ir N5 O2
SMILES:Fc1cc(F)c(c([Ir+3]c2cc(F)cc(F)c2c3ccccn3)c1)c4ccccn4.O=C5CCC(=O)N5Cc6ccc(nc6)c7ccccn7
InChi:InChI=1S/C15H13N3O2.2C11H6F2N.Ir/c19-14-6-7-15(20)18(14)10-11-4-5-13(17-9-11)12-3-1-2-8-16-12
定義日:2022-09-23
最終更新日:2023-03-10
公開日:2023-03-15
KQF
KQF
表記:4-(furan-2-yl)benzoic acid
組成式:C11 H8 O3
SMILES:O=C(O)c1ccc(cc1)c1ccco1
InChi:InChI=1S/C11H8O3/c12-11(13)9-5-3-8(4-6-9)10-2-1-7-14-10/h1-7H,(H,12,13)
定義日:2022-02-10
最終更新日:2023-03-10
公開日:2023-03-15
識別子（ID）:4-(furan-2-yl)benzoic acid
KQR
KQR
表記:4-(thiophen-2-yl)benzoic acid
組成式:C11 H8 O2 S
SMILES:O=C(O)c1ccc(cc1)c1cccs1
InChi:InChI=1S/C11H8O2S/c12-11(13)9-5-3-8(4-6-9)10-2-1-7-14-10/h1-7H,(H,12,13)
定義日:2022-02-11
最終更新日:2023-03-10
公開日:2023-03-15
識別子（ID）:4-(thiophen-2-yl)benzoic acid
KWC
KWC
表記:1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine
組成式:C13 H14 F N3 S
SMILES:Fc1ccc(cc1)c1csc(n1)N1CCNCC1
InChi:InChI=1S/C13H14FN3S/c14-11-3-1-10(2-4-11)12-9-18-13(16-12)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2
定義日:2022-02-17
最終更新日:2023-03-10
公開日:2023-03-15
識別子（ID）:1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine
LXI
LXI
表記:5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(sulfanyl)phosphoryl]guanosine
組成式:C13 H17 N8 O6 P S
SMILES:Nc1nccn1P(=O)(S)OCC1OC(n2cnc3c2N=C(N)NC3=O)C(O)C1O
InChi:InChI=1S/C13H17N8O6PS/c14-12-18-9-6(10(24)19-12)17-4-20(9)11-8(23)7(22)5(27-11)3-26-28(25,29)21-2-1-16-13(21)15/h1-2,4-5,7-8,11,22-23H,3H2,(H2,15,16)(H,25,29)(H3,14,18,19,24)/t5-,7-,8-,11-,28-/m1/s1
定義日:2022-03-09
最終更新日:2023-03-10
公開日:2023-03-15
識別子（ID）:5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(sulfanyl)phosphoryl]guanosine
LXR
LXR
表記:5'-O-[(S)-(2-amino-1H-imidazol-1-yl)(hydroxy)phosphoryl]adenosine
組成式:C13 H17 N8 O6 P
SMILES:Nc1nccn1P(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:InChI=1S/C13H17N8O6P/c14-10-7-11(18-4-17-10)20(5-19-7)12-9(23)8(22)6(27-12)3-26-28(24,25)21-2-1-16-13(21)15/h1-2,4-6,8-9,12,22-23H,3H2,(H2,15,16)(H,24,25)(H2,14,17,18)/t6-,8-,9-,12-/m1/s1
定義日:2022-03-09
最終更新日:2023-03-10
公開日:2023-03-15
識別子（ID）:5'-O-[(S)-(2-amino-1H-imidazol-1-yl)(hydroxy)phosphoryl]adenosine
M2I
M2I
表記:[(3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-indol-1-yl][3-(trifluoromethyl)phenyl]methanone
組成式:C17 H12 F3 N5 O
SMILES:FC(F)(F)c1cccc(c1)C(=O)N1CC(c2nnn[NH]2)c2ccccc12
InChi:InChI=1S/C17H12F3N5O/c18-17(19,20)11-5-3-4-10(8-11)16(26)25-9-13(15-21-23-24-22-15)12-6-1-2-7-14(12)25/h1-8,13H,9H2,(H,21,22,23,24)/t13-/m1/s1
定義日:2022-03-11
最終更新日:2023-03-10
公開日:2023-03-15
識別子（ID）:[(3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-indol-1-yl][3-(trifluoromethyl)phenyl]methanone
M53
M53
表記:tert-butyl {(3R)-3-[(1H-tetrazol-5-yl)carbamoyl]-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indol-3-yl}carbamate
組成式:C23 H22 F3 N7 O4
SMILES:O=C(Nc1nnn[NH]1)C1(NC(=O)OC(C)(C)C)CN(C(=O)c2cccc(c2)C(F)(F)F)c2ccccc21
InChi:InChI=1S/C23H22F3N7O4/c1-21(2,3)37-20(36)28-22(18(35)27-19-29-31-32-30-19)12-33(16-10-5-4-9-15(16)22)17(34)13-7-6-8-14(11-13)23(24,25)26/h4-11H,12H2,1-3H3,(H,28,36)(H2,27,29,30,31,32,35)/t22-/m0/s1
定義日:2022-03-14
最終更新日:2023-03-10
公開日:2023-03-15
識別子（ID）:tert-butyl {(3R)-3-[(1H-tetrazol-5-yl)carbamoyl]-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indol-3-yl}carbamate
M63
M63
表記:(6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(3-chlorobenzene-1-sulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide
組成式:C42 H49 Cl N8 O6 S
SMILES:NCc1ccc(cc1)CNC(=O)C1Cc2ccc(NC(=O)CCN3CCN(CCC(=O)Nc4ccc(CC(NS(=O)(=O)c5cccc(Cl)c5)C(=O)N1)cc4)CC3)cc2
InChi:InChI=1S/C42H49ClN8O6S/c43-33-2-1-3-36(26-33)58(56,57)49-38-25-30-10-14-35(15-11-30)47-40(53)17-19-51-22-20-50(21-23-51)18-16-39(52)46-34-12-8-29(9-13-34)24-37(48-42(38)55)41(54)45-28-32-6-4-31(27-44)5-7-32/h1-15,26,37-38,49H,16-25,27-28,44H2,(H,45,54)(H,46,52)(H,47,53)(H,48,55)/t37-,38+/m0/s1
定義日:2022-03-14
最終更新日:2023-03-10
公開日:2023-03-15
識別子（ID）:(6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(3-chlorobenzene-1-sulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide

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件を2024-07-24に公開中

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