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6I0
6I0
表記:6-{(5R)-5-[2-({[(2R)-4-chloro-2,3-dihydro-1H-inden-2-yl]methyl}amino)ethyl]-2-oxo-1,3-oxazolidin-3-yl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
組成式:C22 H23 Cl N4 O4
SMILES:O=C1COc2ccc(nc2N1)N1CC(CCNCC2Cc3cccc(Cl)c3C2)OC1=O
InChi:InChI=1S/C22H23ClN4O4/c23-17-3-1-2-14-8-13(9-16(14)17)10-24-7-6-15-11-27(22(29)31-15)19-5-4-18-21(25-19)26-20(28)12-30-18/h1-5,13,15,24H,6-12H2,(H,25,26,28)
定義日:2023-04-19
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:6-{(5R)-5-[2-({[(2R)-4-chloro-2,3-dihydro-1H-inden-2-yl]methyl}amino)ethyl]-2-oxo-1,3-oxazolidin-3-yl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
PKK
PKK
表記:[3,5-bis(iodanyl)-4-oxidanyl-phenyl]-(2-ethyl-6-oxidanyl-1-benzofuran-3-yl)methanone
組成式:C17 H12 I2 O4
SMILES:CCc1oc2cc(O)ccc2c1C(=O)c3cc(I)c(O)c(I)c3
InChi:InChI=1S/C17H12I2O4/c1-2-13-15(10-4-3-9(20)7-14(10)23-13)16(21)8-5-11(18)17(22)12(19)6-8/h3-7,20,22H,2H2,1H3
定義日:2023-03-06
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:[3,5-bis(iodanyl)-4-oxidanyl-phenyl]-(2-ethyl-6-oxidanyl-1-benzofuran-3-yl)methanone
PKQ
PKQ
表記:[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-6-oxidanyl-1-benzofuran-3-yl)methanone
組成式:C17 H12 Br2 O4
SMILES:CCc1oc2cc(O)ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3
InChi:InChI=1S/C17H12Br2O4/c1-2-13-15(10-4-3-9(20)7-14(10)23-13)16(21)8-5-11(18)17(22)12(19)6-8/h3-7,20,22H,2H2,1H3
定義日:2023-03-06
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-6-oxidanyl-1-benzofuran-3-yl)methanone
IJP
IJP
表記:3,5-dimethoxy-4-oxidanyl-benzoic acid
組成式:C9 H10 O5
SMILES:COc1cc(cc(OC)c1O)C(O)=O
InChi:InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
別名:Syringic acid
定義日:2022-07-06
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:3,5-dimethoxy-4-oxidanyl-benzoic acid
USL
USL
表記:3-carboxy-1-cyclopropyl-6-fluoro-7-(4-beta-D-glucopyranuronosyl-3,4-dihydropyrazin-1(2H)-yl)-4-oxo-1,4-dihydroquinoline
組成式:C23 H24 F N3 O9
SMILES:O=C(O)C1=CN(C2CC2)c2cc(c(F)cc2C1=O)N1CCN(C=C1)C1OC(C(O)C(O)C1O)C(=O)O
InChi:InChI=1S/C23H24FN3O9/c24-13-7-11-14(27(10-1-2-10)9-12(16(11)28)22(32)33)8-15(13)25-3-5-26(6-4-25)21-19(31)17(29)18(30)20(36-21)23(34)35/h3,5,7-10,17-21,29-31H,1-2,4,6H2,(H,32,33)(H,34,35)/t17-,18-,19+,20-,21+/m0/s1
定義日:2022-08-24
最終更新日:2023-06-16
公開日:2023-06-21
識別子（ID）:3-carboxy-1-cyclopropyl-6-fluoro-7-(4-beta-D-glucopyranuronosyl-3,4-dihydropyrazin-1(2H)-yl)-4-oxo-1,4-dihydroquinoline
WPT
WPT
表記:3-(4-{[(3-phenoxyphenyl)methyl]amino}phenyl)propanoic acid
組成式:C22 H21 N O3
SMILES:O=C(O)CCc1ccc(cc1)NCc1cc(Oc2ccccc2)ccc1
InChi:InChI=1S/C22H21NO3/c24-22(25)14-11-17-9-12-19(13-10-17)23-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h1-10,12-13,15,23H,11,14,16H2,(H,24,25)
定義日:2022-10-11
最終更新日:2023-06-16
公開日:2023-06-21
識別子（ID）:3-(4-{[(3-phenoxyphenyl)methyl]amino}phenyl)propanoic acid
VSR
VSR
表記:[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3,3a-bis(oxidanyl)-2-oxidanylidene-4-[6-[4-[(E)-phenyldiazenyl]phenyl]hexanoyloxy]-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
組成式:C48 H62 N2 O12
SMILES:CCCCCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[C]3(O)[CH](C[C](C)(OC(C)=O)[CH]12)OC(=O)CCCCCc4ccc(cc4)N=Nc5ccccc5)C
InChi:InChI=1S/C48H62N2O12/c1-8-10-11-12-18-24-38(53)59-42-40-39(31(4)41(42)60-44(54)30(3)9-2)43-48(57,47(7,56)45(55)61-43)36(29-46(40,6)62-32(5)51)58-37(52)23-19-13-15-20-33-25-27-35(28-26-33)50-49-34-21-16-14-17-22-34/h9,14,16-17,21-22,25-28,36,40-43,56-57H,8,10-13,15,18-20,23-24,29H2,1-7H3/b30-9-,50-49+/t36-,40+,41-,42-,43-,46-,47+,48+/m0/s1
別名:photoswitch-thapsigargin derivative AzTG-6
定義日:2023-03-31
最終更新日:2023-06-16
公開日:2023-06-21
識別子（ID）:[(3~{S},3~{a}~{R},4~{S},6~{S},6~{a}~{R},7~{S},8~{S},9~{b}~{S})-6-acetyloxy-3,6,9-trimethyl-8-[(~{Z})-2-methylbut-2-enoyl]oxy-3,3~{a}-bis(oxidanyl)-2-oxidanylidene-4-[6-[4-[(~{E})-phenyldiazenyl]phenyl]hexanoyloxy]-4,5,6~{a},7,8,9~{b}-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
ZTC
ZTC
表記:(2S)-amino(3,5-dimethoxyphenyl)acetic acid
組成式:C10 H13 N O4
SMILES:COc1cc(cc(OC)c1)C(N)C(=O)O
InChi:InChI=1S/C10H13NO4/c1-14-7-3-6(9(11)10(12)13)4-8(5-7)15-2/h3-5,9H,11H2,1-2H3,(H,12,13)/t9-/m0/s1
定義日:2023-03-30
最終更新日:2023-06-16
公開日:2023-06-21
識別子（ID）:(2S)-amino(3,5-dimethoxyphenyl)acetic acid
WAU
WAU
表記:7-(cyclopropylamino)-5-[[2-(1,2,4-triazol-4-yl)pyridin-4-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
組成式:C17 H14 N10
SMILES:N#Cc1cnn2c(NC3CC3)cc(Nc4ccnc(c4)n5cnnc5)nc12
InChi:InChI=1S/C17H14N10/c18-7-11-8-22-27-16(24-12-1-2-12)6-14(25-17(11)27)23-13-3-4-19-15(5-13)26-9-20-21-10-26/h3-6,8-10,12,24H,1-2H2,(H,19,23,25)
定義日:2023-05-10
最終更新日:2023-06-16
公開日:2023-06-21
識別子（ID）:7-(cyclopropylamino)-5-[[2-(1,2,4-triazol-4-yl)pyridin-4-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
VUK
VUK
表記:[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3,3a-bis(oxidanyl)-2-oxidanylidene-4-[4-[4-[(E)-phenyldiazenyl]phenyl]butanoyloxy]-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
組成式:C46 H58 N2 O12
SMILES:CCCCCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[C]3(O)[CH](C[C](C)(OC(C)=O)[CH]12)OC(=O)CCCc4ccc(cc4)N=Nc5ccccc5)C
InChi:InChI=1S/C46H58N2O12/c1-8-10-11-12-16-21-36(51)57-40-38-37(29(4)39(40)58-42(52)28(3)9-2)41-46(55,45(7,54)43(53)59-41)34(27-44(38,6)60-30(5)49)56-35(50)22-17-18-31-23-25-33(26-24-31)48-47-32-19-14-13-15-20-32/h9,13-15,19-20,23-26,34,38-41,54-55H,8,10-12,16-18,21-22,27H2,1-7H3/b28-9-,48-47+/t34-,38+,39-,40-,41-,44-,45+,46+/m0/s1
別名:photoswitch-thapsigargin derivative AzTG-4
定義日:2023-04-05
最終更新日:2023-06-16
公開日:2023-06-21
識別子（ID）:[(3~{S},3~{a}~{R},4~{S},6~{S},6~{a}~{R},7~{S},8~{S},9~{b}~{S})-6-acetyloxy-3,6,9-trimethyl-8-[(~{Z})-2-methylbut-2-enoyl]oxy-3,3~{a}-bis(oxidanyl)-2-oxidanylidene-4-[4-[4-[(~{E})-phenyldiazenyl]phenyl]butanoyloxy]-4,5,6~{a},7,8,9~{b}-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
YSI
YSI
表記:(3R)-3-cyclopentyl-3-[(4M)-4-{5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-pyrazol-1-yl]propanenitrile
組成式:C20 H24 N8
SMILES:Cn1cc(cn1)Nc1ncc(C)c(n1)c1cn(nc1)C(CC#N)C1CCCC1
InChi:InChI=1S/C20H24N8/c1-14-9-22-20(25-17-11-23-27(2)13-17)26-19(14)16-10-24-28(12-16)18(7-8-21)15-5-3-4-6-15/h9-13,15,18H,3-7H2,1-2H3,(H,22,25,26)/t18-/m1/s1
定義日:2023-02-17
最終更新日:2023-06-16
公開日:2023-06-21
識別子（ID）:(3R)-3-cyclopentyl-3-[(4M)-4-{5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-pyrazol-1-yl]propanenitrile
YT0
YT0
表記:[1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
組成式:C19 H26 N8 S
SMILES:Cc1cc(Nc2ncc(C)c(n2)N2CC(CC#N)(C2)N2CCN(C)CC2)sn1
InChi:InChI=1S/C19H26N8S/c1-14-11-21-18(22-16-10-15(2)24-28-16)23-17(14)26-12-19(13-26,4-5-20)27-8-6-25(3)7-9-27/h10-11H,4,6-9,12-13H2,1-3H3,(H,21,22,23)
定義日:2023-02-20
最終更新日:2023-06-16
公開日:2023-06-21
識別子（ID）:[1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
YT8
YT8
表記:3-cyclopropyl-1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}azetidin-3-ol
組成式:C15 H19 N5 O S
SMILES:Cc1cc(Nc2ncc(C)c(n2)N2CC(O)(C2)C2CC2)sn1
InChi:InChI=1S/C15H19N5OS/c1-9-6-16-14(17-12-5-10(2)19-22-12)18-13(9)20-7-15(21,8-20)11-3-4-11/h5-6,11,21H,3-4,7-8H2,1-2H3,(H,16,17,18)
定義日:2023-02-21
最終更新日:2023-06-16
公開日:2023-06-21
識別子（ID）:3-cyclopropyl-1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}azetidin-3-ol
VI6
VI6
表記:1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-4-[(4-fluoranylphenoxy)methyl]-1,2,3-triazole
組成式:C16 H14 B F N3 O4
SMILES:O[B]1(O)OCc2ccc(cc12)n3cc(COc4ccc(F)cc4)nn3
InChi:InChI=1S/C16H14BFN3O4/c18-12-2-5-15(6-3-12)24-10-13-8-21(20-19-13)14-4-1-11-9-25-17(22,23)16(11)7-14/h1-8,22-23H,9-10H2
定義日:2023-03-08
最終更新日:2023-06-16
公開日:2023-06-21
識別子（ID）:1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-4-[(4-fluoranylphenoxy)methyl]-1,2,3-triazole
WXL
WXL
表記:[(~{Z})-4-[2-azanyl-7-[(5-chloranyl-1~{H}-indol-2-yl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]but-2-enyl]phosphonic acid
組成式:C18 H19 Cl N6 O4 P
SMILES:O=P(O)(O)CC=C/C[n+]1cn(Cc2cc3cc(Cl)ccc3[NH]2)c2C(=O)NC(N)=Nc21
InChi:InChI=1S/C18H18ClN6O4P/c19-12-3-4-14-11(7-12)8-13(21-14)9-25-10-24(5-1-2-6-30(27,28)29)16-15(25)17(26)23-18(20)22-16/h1-4,7-8,10,21H,5-6,9H2,(H4-,20,22,23,26,27,28,29)/p+1/b2-1-
定義日:2023-05-22
最終更新日:2023-06-16
公開日:2023-06-21
識別子（ID）:2-amino-7-[(5-chloro-1H-indol-2-yl)methyl]-6-oxo-9-[(2Z)-4-phosphonobut-2-en-1-yl]-6,7-dihydro-1H-purin-9-ium
YCK
YCK
表記:N-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]-L-leucinamide
組成式:C17 H35 N4 O8 P
SMILES:O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)C(N)CC(C)C
InChi:InChI=1S/C17H35N4O8P/c1-11(2)9-12(18)15(24)21-8-7-19-13(22)5-6-20-16(25)14(23)17(3,4)10-29-30(26,27)28/h11-12,14,23H,5-10,18H2,1-4H3,(H,19,22)(H,20,25)(H,21,24)(H2,26,27,28)/t12-,14-/m0/s1
定義日:2023-01-24
最終更新日:2023-06-16
公開日:2023-06-21
識別子（ID）:N-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]-L-leucinamide
YCT
YCT
表記:2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl L-leucinate
組成式:C17 H34 N3 O9 P
SMILES:O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCOC(=O)C(N)CC(C)C
InChi:InChI=1S/C17H34N3O9P/c1-11(2)9-12(18)16(24)28-8-7-19-13(21)5-6-20-15(23)14(22)17(3,4)10-29-30(25,26)27/h11-12,14,22H,5-10,18H2,1-4H3,(H,19,21)(H,20,23)(H2,25,26,27)/t12-,14-/m0/s1
定義日:2023-01-24
最終更新日:2023-06-16
公開日:2023-06-21
識別子（ID）:2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl L-leucinate
BK0
BK0
表記:N-(3-chlorophenyl)pyridine-2-carboxamide
組成式:C12 H9 Cl N2 O
SMILES:Clc1cccc(NC(=O)c2ccccn2)c1
InChi:InChI=1S/C12H9ClN2O/c13-9-4-3-5-10(8-9)15-12(16)11-6-1-2-7-14-11/h1-8H,(H,15,16)
定義日:2023-05-17
最終更新日:2023-06-16
公開日:2023-06-21
識別子（ID）:~{N}-(3-chlorophenyl)pyridine-2-carboxamide
SW0
SW0
表記:N-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide
組成式:C11 H9 F N2 O2
SMILES:Cc1cc(no1)C(=O)Nc1ccccc1F
InChi:InChI=1S/C11H9FN2O2/c1-7-6-10(14-16-7)11(15)13-9-5-3-2-4-8(9)12/h2-6H,1H3,(H,13,15)
定義日:2022-07-11
最終更新日:2023-06-16
公開日:2023-06-21
識別子（ID）:N-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide
SWO
SWO
表記:6-nonylpyridine-2,4-diol
組成式:C14 H23 N O2
SMILES:CCCCCCCCCc1cc(O)cc(O)n1
InChi:InChI=1S/C14H23NO2/c1-2-3-4-5-6-7-8-9-12-10-13(16)11-14(17)15-12/h10-11H,2-9H2,1H3,(H2,15,16,17)
定義日:2023-04-14
最終更新日:2023-06-16
公開日:2023-06-21
識別子（ID）:6-nonylpyridine-2,4-diol
KQ0
KQ0
表記:1-(4-methoxyphenyl)-~{N}-[(3-thiophen-2-yl-1~{H}-pyrazol-4-yl)methyl]cyclopropan-1-amine
組成式:C18 H19 N3 O S
SMILES:COc1ccc(cc1)C2(CC2)NCc3c[nH]nc3c4sccc4
InChi:InChI=1S/C18H19N3OS/c1-22-15-6-4-14(5-7-15)18(8-9-18)19-11-13-12-20-21-17(13)16-3-2-10-23-16/h2-7,10,12,19H,8-9,11H2,1H3,(H,20,21)
定義日:2022-06-01
最終更新日:2023-06-16
公開日:2023-06-21
識別子（ID）:1-(4-methoxyphenyl)-~{N}-[(3-thiophen-2-yl-1~{H}-pyrazol-4-yl)methyl]cyclopropan-1-amine
I6C
I6C
表記:3-{(4S)-2-[(cyclopropanecarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}-4-methylbenzamide
組成式:C32 H34 F3 N7 O2
SMILES:FC(F)(F)c1cc(cc(CN2CCN(CC)CC2)c1)NC(=O)c1cc(c2ccc3nc(cn3n2)NC(=O)C2CC2)c(C)cc1
InChi:InChI=1S/C32H34F3N7O2/c1-3-40-10-12-41(13-11-40)18-21-14-24(32(33,34)35)17-25(15-21)36-31(44)23-5-4-20(2)26(16-23)27-8-9-29-37-28(19-42(29)39-27)38-30(43)22-6-7-22/h4-5,8-9,14-17,19,22H,3,6-7,10-13,18H2,1-2H3,(H,36,44)(H,38,43)
定義日:2022-01-14
最終更新日:2023-06-16
公開日:2023-06-21
識別子（ID）:3-{(4S)-2-[(cyclopropanecarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}-4-methylbenzamide
M2O
M2O
表記:[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxidanylidene-pyridin-3-yl)phenyl]methyl-dimethyl-azanium
組成式:C19 H27 N2 O3
SMILES:COc1cc(cc(OC)c1C[NH+](C)C)C2=C(C)N(C)C(=O)C(=C2)C
InChi:InChI=1S/C19H26N2O3/c1-12-8-15(13(2)21(5)19(12)22)14-9-17(23-6)16(11-20(3)4)18(10-14)24-7/h8-10H,11H2,1-7H3/p+1
定義日:2022-07-21
最終更新日:2023-06-16
公開日:2023-06-21
識別子（ID）:[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxidanylidene-pyridin-3-yl)phenyl]methyl-dimethyl-azanium
BQI
BQI
表記:5-methyl-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine
組成式:C12 H12 N6 S
SMILES:Cc1sc(Nc2nccc(C)n2)nc1c3c[nH]nc3
InChi:InChI=1S/C12H12N6S/c1-7-3-4-13-11(16-7)18-12-17-10(8(2)19-12)9-5-14-15-6-9/h3-6H,1-2H3,(H,14,15)(H,13,16,17,18)
別名:ADX88178
定義日:2023-05-18
最終更新日:2023-06-16
公開日:2023-06-21
識別子（ID）:5-methyl-~{N}-(4-methylpyrimidin-2-yl)-4-(1~{H}-pyrazol-4-yl)-1,3-thiazol-2-amine
WMF
WMF
表記:4-hydroxy-1-[(2-phenoxyphenyl)methyl]pyridin-2(1H)-one
組成式:C18 H15 N O3
SMILES:OC=1C=CN(Cc2ccccc2Oc2ccccc2)C(=O)C=1
InChi:InChI=1S/C18H15NO3/c20-15-10-11-19(18(21)12-15)13-14-6-4-5-9-17(14)22-16-7-2-1-3-8-16/h1-12,20H,13H2
定義日:2023-05-15
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:4-hydroxy-1-[(2-phenoxyphenyl)methyl]pyridin-2(1H)-one

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件を2024-07-10に公開中

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