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HL3
HL3
表記:1-[(2~{R})-butan-2-yl]imidazole-2-carboxylic acid
組成式:C8 H12 N2 O2
SMILES:CC[CH](C)n1ccnc1C(O)=O
InChi:InChI=1S/C8H12N2O2/c1-3-6(2)10-5-4-9-7(10)8(11)12/h4-6H,3H2,1-2H3,(H,11,12)/t6-/m1/s1
定義日:2021-01-19
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:1-[(2~{R})-butan-2-yl]imidazole-2-carboxylic acid
HLF
HLF
表記:1-but-3-enylimidazole-2-carboxylic acid
組成式:C8 H10 N2 O2
SMILES:OC(=O)c1nccn1CCC=C
InChi:InChI=1S/C8H10N2O2/c1-2-3-5-10-6-4-9-7(10)8(11)12/h2,4,6H,1,3,5H2,(H,11,12)
定義日:2021-01-19
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:1-but-3-enylimidazole-2-carboxylic acid
HLL
HLL
表記:1-[2-(1,2,3-triazol-1-yl)ethyl]imidazole-2-carboxylic acid
組成式:C8 H9 N5 O2
SMILES:OC(=O)c1nccn1CCn2ccnn2
InChi:InChI=1S/C8H9N5O2/c14-8(15)7-9-1-3-12(7)5-6-13-4-2-10-11-13/h1-4H,5-6H2,(H,14,15)
定義日:2021-01-19
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:1-[2-(1,2,3-triazol-1-yl)ethyl]imidazole-2-carboxylic acid
HM0
HM0
表記:1-cyclobutylimidazole-2-carboxylic acid
組成式:C8 H10 N2 O2
SMILES:OC(=O)c1nccn1C2CCC2
InChi:InChI=1S/C8H10N2O2/c11-8(12)7-9-4-5-10(7)6-2-1-3-6/h4-6H,1-3H2,(H,11,12)
定義日:2021-01-19
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:1-cyclobutylimidazole-2-carboxylic acid
HML
HML
表記:1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid
組成式:C12 H9 F3 N2 O2
SMILES:OC(=O)c1nccn1Cc2ccc(cc2)C(F)(F)F
InChi:InChI=1S/C12H9F3N2O2/c13-12(14,15)9-3-1-8(2-4-9)7-17-6-5-16-10(17)11(18)19/h1-6H,7H2,(H,18,19)
定義日:2021-01-19
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid
V85
V85
表記:(2R)-N,3-diphenyl-2-sulfanyl-propanamide
組成式:C15 H15 N O S
SMILES:S[CH](Cc1ccccc1)C(=O)Nc2ccccc2
InChi:InChI=1S/C15H15NOS/c17-15(16-13-9-5-2-6-10-13)14(18)11-12-7-3-1-4-8-12/h1-10,14,18H,11H2,(H,16,17)/t14-/m1/s1
別名:N,3-diphenyl-2-sulfanylpropanamide
定義日:2021-04-26
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:(2~{R})-~{N},3-diphenyl-2-sulfanyl-propanamide
JBC
JBC
表記:5-[(E)-(3-carboxy-4-oxidanyl-phenyl)diazenyl]-2-oxidanyl-benzoic acid
組成式:C14 H10 N2 O6
SMILES:OC(=O)c1cc(ccc1O)N=Nc2ccc(O)c(c2)C(O)=O
InChi:InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/b16-15+
定義日:2021-05-12
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:5-[(~{E})-(3-carboxy-4-oxidanyl-phenyl)diazenyl]-2-oxidanyl-benzoic acid
JBF
JBF
表記:3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
組成式:C15 H9 F N2 O3
SMILES:OC(=O)c1cccc(c1)c2noc(n2)c3ccccc3F
InChi:InChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20)
定義日:2021-05-12
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
JBL
JBL
表記:4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
組成式:C21 H15 N3 O4
SMILES:OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O
InChi:InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
定義日:2021-05-12
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
JBO
JBO
表記:2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid
組成式:C14 H11 F3 N2 O2
SMILES:Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F
InChi:InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)
定義日:2021-05-12
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid
JBR
JBR
表記:4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid
組成式:C23 H16 O6
SMILES:OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(O)=O)c1O
InChi:InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)
定義日:2021-05-12
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid
9QU
9QU
表記:N-[(1s,4s)-4-(1H-benzimidazol-2-yl)cyclohexyl]-N~2~-[(1H-indol-2-yl)methyl]glycinamide
組成式:C24 H27 N5 O
SMILES:O=C(CNCc1cc2ccccc2[NH]1)NC1CCC(CC1)c1nc2ccccc2[NH]1
InChi:InChI=1S/C24H27N5O/c30-23(15-25-14-19-13-17-5-1-2-6-20(17)26-19)27-18-11-9-16(10-12-18)24-28-21-7-3-4-8-22(21)29-24/h1-8,13,16,18,25-26H,9-12,14-15H2,(H,27,30)(H,28,29)/t16-,18+
定義日:2021-10-26
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:N-[(1s,4s)-4-(1H-benzimidazol-2-yl)cyclohexyl]-N~2~-[(1H-indol-2-yl)methyl]glycinamide
1KQ
1KQ
表記: 2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-1-[2-[(1R)-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
組成式:C29 H32 N6 O S
SMILES:Cc1sc2nc(CC(=O)N3CCC4(CC3)CN(C4)[CH]5CCc6cc(ccc56)c7cc(C)ncn7)cn2c1
InChi:InChI=1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3/t26-/m1/s1
定義日:2021-07-02
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-1-[2-[(1~{R})-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1~{H}-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
A8G
A8G
表記:(2S)-oxetane-2-carboxylic acid
組成式:C4 H6 O3
SMILES:O=C(O)C1CCO1
InChi:InChI=1S/C4H6O3/c5-4(6)3-1-2-7-3/h3H,1-2H2,(H,5,6)/t3-/m0/s1
定義日:2021-11-08
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:(2S)-oxetane-2-carboxylic acid
97C
97C
表記:2-{[(4R)-4-hydroxyhexyl]oxy}ethyl pentanoate
組成式:C13 H26 O4
SMILES:O=C(OCCOCCCC(O)CC)CCCC
InChi:InChI=1S/C13H26O4/c1-3-5-8-13(15)17-11-10-16-9-6-7-12(14)4-2/h12,14H,3-11H2,1-2H3/t12-/m1/s1
定義日:2021-10-04
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:2-{[(4R)-4-hydroxyhexyl]oxy}ethyl pentanoate
97U
97U
表記:(2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid
組成式:C20 H18 Cl N O6
SMILES:C[CH]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[CH](Cc3ccccc3)C(O)=O
InChi:InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1
定義日:2022-01-11
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:(2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid
9IG
9IG
表記:3-(2-chlorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propan-1-amine
組成式:C18 H22 Cl N O
SMILES:Clc1ccccc1CCCNC(C)c1cccc(OC)c1
InChi:InChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1
定義日:2021-10-15
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:3-(2-chlorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propan-1-amine
E9F
E9F
表記:4-(6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
組成式:C20 H24 N6 O2 S
SMILES:CS(=N)(=O)C1(CC1)c1nc(nc(c1)c1ccnc2[NH]ccc21)N1CCOCC1C
InChi:InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)19-24-16(14-3-7-22-18-15(14)4-8-23-18)11-17(25-19)20(5-6-20)29(2,21)27/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1
定義日:2021-12-06
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:4-(6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
I0V
I0V
表記:(6R)-6-{2-[ethyl({4-[2-(ethylamino)ethyl]phenyl}methyl)amino]-4-methoxyphenyl}-5,6,7,8-tetrahydronaphthalen-2-ol
組成式:C30 H38 N2 O2
SMILES:CCNCCc1ccc(cc1)CN(CC)c1cc(OC)ccc1C1Cc2ccc(O)cc2CC1
InChi:InChI=1S/C30H38N2O2/c1-4-31-17-16-22-6-8-23(9-7-22)21-32(5-2)30-20-28(34-3)14-15-29(30)26-11-10-25-19-27(33)13-12-24(25)18-26/h6-9,12-15,19-20,26,31,33H,4-5,10-11,16-18,21H2,1-3H3/t26-/m1/s1
定義日:2022-01-05
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:(6R)-6-{2-[ethyl({4-[2-(ethylamino)ethyl]phenyl}methyl)amino]-4-methoxyphenyl}-5,6,7,8-tetrahydronaphthalen-2-ol
EIO
EIO
表記:(3R)-4-[6-{1-[diamino(hydroxy)-lambda~4~-sulfanyl]cyclopropyl}-2-(methylsulfanyl)pyrimidin-4-yl]-3-methylmorpholine
組成式:C13 H20 N5 O2 S2
SMILES:NS(N)(O)C1(CC1)c1cc(nc(SC)n1)N1CCOCC1C
InChi:InChI=1S/C13H20N5O2S2/c1-9-8-20-6-5-18(9)11-7-10(16-12(17-11)21-2)13(3-4-13)22(14,15)19/h7,9,14-15H,3-6,8H2,1-2H3/q+1/t9-/m1/s1
定義日:2021-12-07
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:(3R)-4-[6-{1-[diamino(hydroxy)-lambda~4~-sulfanyl]cyclopropyl}-2-(methylsulfanyl)pyrimidin-4-yl]-3-methylmorpholine
3IF
3IF
表記:N-[(3S)-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide
組成式:C25 H23 N5 O3
SMILES:CN1C(=O)[CH](COc2ccc(cc12)C#CC3CC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4
InChi:InChI=1S/C25H23N5O3/c1-30-20-13-18(10-9-16-7-8-16)11-12-21(20)33-15-19(25(30)32)26-24(31)23-27-22(28-29-23)14-17-5-3-2-4-6-17/h2-6,11-13,16,19H,7-8,14-15H2,1H3,(H,26,31)(H,27,28,29)/t19-/m0/s1
定義日:2021-07-16
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:~{N}-[(3~{S})-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4~{H}-1,2,4-triazole-3-carboxamide
3IU
3IU
表記:N-[(3S)-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide
組成式:C27 H27 N5 O4
SMILES:CN1C(=O)[CH](COc2ccc(cc12)C#CC3CCOCC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4
InChi:InChI=1S/C27H27N5O4/c1-32-22-15-20(8-7-18-11-13-35-14-12-18)9-10-23(22)36-17-21(27(32)34)28-26(33)25-29-24(30-31-25)16-19-5-3-2-4-6-19/h2-6,9-10,15,18,21H,11-14,16-17H2,1H3,(H,28,33)(H,29,30,31)/t21-/m0/s1
定義日:2021-07-19
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:~{N}-[(3~{S})-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4~{H}-1,2,4-triazole-3-carboxamide
2IR
2IR
表記:N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
組成式:C32 H37 F3 N6 O
SMILES:CN(C)CCN1CCC(C1)n1cnc(c2ccc(cc2)C(F)(F)F)c1c1ccnc(Oc2cc(ccc2C)C(C)C)n1
InChi:InChI=1S/C32H37F3N6O/c1-21(2)24-7-6-22(3)28(18-24)42-31-36-14-12-27(38-31)30-29(23-8-10-25(11-9-23)32(33,34)35)37-20-41(30)26-13-15-40(19-26)17-16-39(4)5/h6-12,14,18,20-21,26H,13,15-17,19H2,1-5H3/t26-/m1/s1
定義日:2021-06-29
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
7QU
7QU
表記:1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one
組成式:C22 H26 Cl N7 O
SMILES:Clc1ccc(cc1N)c1cn(C2CC(C2)N2CCN(CC2)C(C)=O)c2ncnc(N)c21
InChi:InChI=1S/C22H26ClN7O/c1-13(31)28-4-6-29(7-5-28)15-9-16(10-15)30-11-17(14-2-3-18(23)19(24)8-14)20-21(25)26-12-27-22(20)30/h2-3,8,11-12,15-16H,4-7,9-10,24H2,1H3,(H2,25,26,27)/t15-,16+
定義日:2021-08-18
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one
7ZB
7ZB
表記:4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
組成式:C26 H27 Br N6
SMILES:Cc1cc(cc(C)c1)Nc1nccc(n1)c1c(ncn1C1CCNCC1)c1ccc(Br)cc1
InChi:InChI=1S/C26H27BrN6/c1-17-13-18(2)15-21(14-17)31-26-29-12-9-23(32-26)25-24(19-3-5-20(27)6-4-19)30-16-33(25)22-7-10-28-11-8-22/h3-6,9,12-16,22,28H,7-8,10-11H2,1-2H3,(H,29,31,32)
定義日:2021-08-24
最終更新日:2022-01-14
公開日:2022-01-19
識別子（ID）:4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine

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