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ZQN
ZQN
表記:N-(TERT-BUTYLOXYCARBONYL)-VALINE
組成式:C10 H19 N O4
SMILES:CC(C)[CH](NC(=O)OC(C)(C)C)C(O)=O
InChi:InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)/t7-/m0/s1
別名:N-BOC-VALINE
定義日:2024-01-22
最終更新日:2024-05-24
公開日:2024-05-29
識別子(ID):3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
KCC
KCC
表記:N-methylquinoxalin-2-amine
組成式:C9 H9 N3
SMILES:CNc1cnc2ccccc2n1
InChi:InChI=1S/C9H9N3/c1-10-9-6-11-7-4-2-3-5-8(7)12-9/h2-6H,1H3,(H,10,12)
定義日:2023-08-10
最終更新日:2024-05-24
公開日:2024-05-29
識別子(ID):N-methylquinoxalin-2-amine
A1AQJ
A1AQJ
表記:(3-hydroxyphenyl)(morpholin-4-yl)methanone
組成式:C11 H13 N O3
SMILES:O=C(c1cccc(O)c1)N1CCOCC1
InChi:InChI=1S/C11H13NO3/c13-10-3-1-2-9(8-10)11(14)12-4-6-15-7-5-12/h1-3,8,13H,4-7H2
定義日:2024-04-29
最終更新日:2024-05-24
公開日:2024-05-29
識別子(ID):(3-hydroxyphenyl)(morpholin-4-yl)methanone
A1ARP
A1ARP
表記:(4R)-1-[(2S)-2-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
組成式:C27 H34 N6 O3 S
SMILES:Cc1ncsc1c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(n2cc(nn2)C2CC2)C(C)(C)C)cc1
InChi:InChI=1S/C27H34N6O3S/c1-16-23(37-15-29-16)19-7-5-17(6-8-19)12-28-25(35)22-11-20(34)13-32(22)26(36)24(27(2,3)4)33-14-21(30-31-33)18-9-10-18/h5-8,14-15,18,20,22,24,34H,9-13H2,1-4H3,(H,28,35)/t20-,22+,24-/m1/s1
定義日:2024-05-13
最終更新日:2024-05-24
公開日:2024-05-29
識別子(ID):(4R)-1-[(2S)-2-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
XHK
XHK
表記:6-[4-(2-aminoethyl)anilino]-5-chloro-3-methylpyrimidin-4(3H)-one
組成式:C13 H15 Cl N4 O
SMILES:ClC1=C(N=CN(C)C1=O)Nc1ccc(CCN)cc1
InChi:InChI=1S/C13H15ClN4O/c1-18-8-16-12(11(14)13(18)19)17-10-4-2-9(3-5-10)6-7-15/h2-5,8,17H,6-7,15H2,1H3
定義日:2022-11-17
最終更新日:2024-05-17
公開日:2024-05-22
識別子(ID):6-[4-(2-aminoethyl)anilino]-5-chloro-3-methylpyrimidin-4(3H)-one
X5C
X5C
表記:N-[(2S)-1-[[(2S)-1-[[(1S)-1-[(2S,3R,5S,6R)-3-(hydroxymethyl)-5-methanoyl-2,3,6-trimethyl-morpholin-2-yl]-2-phenyl-ethyl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]hexanamide
組成式:C45 H56 N6 O6
SMILES:CCCCCC(=O)N[CH](Cc1c[nH]c2ccccc12)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)N[CH](Cc5ccccc5)[C]6(C)O[CH](C)[CH](N[C]6(C)CO)C=O
InChi:InChI=1S/C45H56N6O6/c1-5-6-8-21-41(54)48-37(23-31-25-46-35-19-13-11-17-33(31)35)42(55)49-38(24-32-26-47-36-20-14-12-18-34(32)36)43(56)50-40(22-30-15-9-7-10-16-30)45(4)44(3,28-53)51-39(27-52)29(2)57-45/h7,9-20,25-27,29,37-40,46-47,51,53H,5-6,8,21-24,28H2,1-4H3,(H,48,54)(H,49,55)(H,50,56)/t29-,37+,38+,39-,40+,44-,45+/m1/s1
別名:proteasome inhibitor CP-17
定義日:2023-05-31
最終更新日:2024-05-17
公開日:2024-05-22
識別子(ID):~{N}-[(2~{S})-1-[[(2~{S})-1-[[(1~{S})-1-[(2~{S},3~{R},5~{S},6~{R})-3-(hydroxymethyl)-5-methanoyl-2,3,6-trimethyl-morpholin-2-yl]-2-phenyl-ethyl]amino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]hexanamide
A1H4A
A1H4A
表記:8-[4-methyl-3-(trifluoromethyl)phenyl]-2-[[(7S)-7-(2-morpholin-4-ylethylcarbamoyl)-4-(phenylsulfonyl)-1,4-diazepan-1-yl]carbonyl]imidazo[1,2-a]pyridine-6-carboxylic acid
組成式:C35 H37 F3 N6 O7 S
SMILES:Cc1ccc(cc1C(F)(F)F)c2cc(cn3cc(nc23)C(=O)N4CCN(CC[CH]4C(=O)NCCN5CCOCC5)[S](=O)(=O)c6ccccc6)C(O)=O
InChi:InChI=1S/C35H37F3N6O7S/c1-23-7-8-24(20-28(23)35(36,37)38)27-19-25(34(47)48)21-42-22-29(40-31(27)42)33(46)44-14-13-43(52(49,50)26-5-3-2-4-6-26)11-9-30(44)32(45)39-10-12-41-15-17-51-18-16-41/h2-8,19-22,30H,9-18H2,1H3,(H,39,45)(H,47,48)/t30-/m0/s1
別名:LIPID FRAGMENT
定義日:2024-02-13
最終更新日:2024-05-17
公開日:2024-05-22
識別子(ID):8-[4-methyl-3-(trifluoromethyl)phenyl]-2-[[(7~{S})-7-(2-morpholin-4-ylethylcarbamoyl)-4-(phenylsulfonyl)-1,4-diazepan-1-yl]carbonyl]imidazo[1,2-a]pyridine-6-carboxylic acid
YDL
YDL
表記:N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide
組成式:C21 H32 F3 N5 O5
SMILES:FC(F)(F)C1CC(C(=O)NC(C=N)CC2CCNC2=O)N(C1)C(=O)C(NC(=O)OC)C(C)(C)C
InChi:InChI=1S/C21H32F3N5O5/c1-20(2,3)15(28-19(33)34-4)18(32)29-10-12(21(22,23)24)8-14(29)17(31)27-13(9-25)7-11-5-6-26-16(11)30/h9,11-15,25H,5-8,10H2,1-4H3,(H,26,30)(H,27,31)(H,28,33)/t11-,12+,13-,14-,15+/m0/s1
別名:Ibuzatrelvir, bound form
定義日:2023-12-01
最終更新日:2024-05-10
公開日:2024-05-15
識別子(ID):N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide
W6E
W6E
表記:7-(1~{H}-1,2,3-triazol-5-yl)quinazolin-2-amine
組成式:C10 H8 N6
SMILES:Nc1ncc2ccc(cc2n1)c3[nH]nnc3
InChi:InChI=1S/C10H8N6/c11-10-12-4-7-2-1-6(3-8(7)14-10)9-5-13-16-15-9/h1-5H,(H2,11,12,14)(H,13,15,16)
定義日:2023-05-09
最終更新日:2024-05-10
公開日:2024-05-15
識別子(ID):7-(1~{H}-1,2,3-triazol-5-yl)quinazolin-2-amine
W6T
W6T
表記:quinazolin-2-amine
組成式:C8 H7 N3
SMILES:Nc1ncc2ccccc2n1
InChi:InChI=1S/C8H7N3/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,10,11)
定義日:2023-05-09
最終更新日:2024-05-10
公開日:2024-05-15
識別子(ID):quinazolin-2-amine
WV2
WV2
表記:mitapivat
組成式:C24 H26 N4 O3 S
SMILES:O=S(=O)(Nc1ccc(cc1)C(=O)N1CCN(CC2CC2)CC1)c1cccc2cccnc21
InChi:InChI=1S/C24H26N4O3S/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22/h1-5,8-12,18,26H,6-7,13-17H2
別名:N-{4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl}quinoline-8-sulfonamide
定義日:2023-05-19
最終更新日:2024-05-10
公開日:2024-05-15
識別子(ID):N-{4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl}quinoline-8-sulfonamide
WXC
WXC
表記:2-azanyl-7,8-dihydro-6~{H}-quinazolin-5-one
組成式:C8 H9 N3 O
SMILES:Nc1ncc2C(=O)CCCc2n1
InChi:InChI=1S/C8H9N3O/c9-8-10-4-5-6(11-8)2-1-3-7(5)12/h4H,1-3H2,(H2,9,10,11)
定義日:2023-05-22
最終更新日:2024-05-10
公開日:2024-05-15
識別子(ID):2-azanyl-7,8-dihydro-6~{H}-quinazolin-5-one
A1AKU
A1AKU
表記:(4S)-4-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-proline
組成式:C11 H12 N4 O3
SMILES:O=C(O)C1CC(O)CN1c1ncnc2[NH]ccc12
InChi:InChI=1S/C11H12N4O3/c16-6-3-8(11(17)18)15(4-6)10-7-1-2-12-9(7)13-5-14-10/h1-2,5-6,8,16H,3-4H2,(H,17,18)(H,12,13,14)/t6-,8-/m0/s1
定義日:2024-04-04
最終更新日:2024-05-10
公開日:2024-05-15
識別子(ID):(4S)-4-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-proline
QUK
QUK
表記:8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid
組成式:C13 H15 N3 O3
SMILES:NCCCOc1cc(nc2c(N)cccc12)C(O)=O
InChi:InChI=1S/C13H15N3O3/c14-5-2-6-19-11-7-10(13(17)18)16-12-8(11)3-1-4-9(12)15/h1,3-4,7H,2,5-6,14-15H2,(H,17,18)
定義日:2016-05-24
最終更新日:2024-05-09
公開日:2017-03-01
識別子(ID):8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid
Q41
Q41
表記:2-amino-3-{[(5P)-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-1-methyl-1H-imidazol-3-ium
組成式:C30 H32 F N4 O3
SMILES:Cn1cc[n+](Cc2cc(c3CCN(Cc4cc(OC)cc(OC)c4)C(=O)c3c2)c2ccc(F)cc2C)c1N
InChi:InChI=1S/C30H31FN4O3/c1-19-11-22(31)5-6-25(19)27-14-21(18-35-10-9-33(2)30(35)32)15-28-26(27)7-8-34(29(28)36)17-20-12-23(37-3)16-24(13-20)38-4/h5-6,9-16,32H,7-8,17-18H2,1-4H3/p+1
定義日:2019-09-19
最終更新日:2024-05-08
公開日:2020-01-01
識別子(ID):2-amino-3-{[(5P)-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-1-methyl-1H-imidazol-3-ium
PQ3
PQ3
表記:N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide
組成式:C34 H26 N6 O2
SMILES:C[n+]1cc(cc2ccccc21)NC(=O)c1nc2c(cc1)ccc1ccc(nc12)C(=O)Nc1cc2ccccc2[n+](C)c1
InChi:InChI=1S/C34H24N6O2/c1-39-19-25(17-23-7-3-5-9-29(23)39)35-33(41)27-15-13-21-11-12-22-14-16-28(38-32(22)31(21)37-27)34(42)36-26-18-24-8-4-6-10-30(24)40(2)20-26/h3-20H,1-2H3/p+2
別名:Phen-DC3
定義日:2013-11-13
最終更新日:2024-05-08
公開日:2014-01-22
識別子(ID):3,3'-[1,10-phenanthroline-2,9-diylbis(carbonylazanediyl)]bis(1-methylquinolin-1-ium)
QOJ
QOJ
表記:4,4'-(decane-1,10-diyl)bis(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium)
組成式:C34 H44 N4
SMILES:Nc1c2ccccc2[n+](CCCCCCCCCC[n+]2c3ccccc3c(N)c3CCCc23)c2CCCc12
InChi:InChI=1S/C34H42N4/c35-33-25-15-7-9-19-29(25)37(31-21-13-17-27(31)33)23-11-5-3-1-2-4-6-12-24-38-30-20-10-8-16-26(30)34(36)28-18-14-22-32(28)38/h7-10,15-16,19-20,35-36H,1-6,11-14,17-18,21-24H2/p+2
定義日:2019-12-03
最終更新日:2024-05-08
公開日:2020-04-01
識別子(ID):4,4'-(decane-1,10-diyl)bis(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium)
3GE
3GE
表記:N-[(1E)-2-formyl-3-hydroxyprop-1-en-1-yl]-3-[(S)-sulfino]-D-valine
組成式:C9 H15 N O6 S
SMILES:O=S(O)C(C)(C)C(NC=C(/CO)C=O)C(=O)O
InChi:InChI=1S/C9H15NO6S/c1-9(2,17(15)16)7(8(13)14)10-3-6(4-11)5-12/h3-4,7,10,12H,5H2,1-2H3,(H,13,14)(H,15,16)/b6-3-/t7-/m0/s1
定義日:2014-08-15
最終更新日:2024-05-08
公開日:2015-01-21
識別子(ID):N-[(1E)-2-formyl-3-hydroxyprop-1-en-1-yl]-3-[(S)-sulfino]-D-valine
U5D
U5D
表記:2,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one
組成式:C23 H20 N2 O4
SMILES:CC1=Nc2ccc(c(C)c2C(=O)N1c3ccccc3)C(=O)C4=C(O)CCCC4=O
InChi:InChI=1S/C23H20N2O4/c1-13-16(22(28)21-18(26)9-6-10-19(21)27)11-12-17-20(13)23(29)25(14(2)24-17)15-7-4-3-5-8-15/h3-5,7-8,11-12,26H,6,9-10H2,1-2H3
定義日:2023-05-17
最終更新日:2024-05-03
公開日:2024-05-08
識別子(ID):2,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one
A1AJQ
A1AJQ
表記:4-(piperazin-1-yl)quinoline
組成式:C13 H15 N3
SMILES:c1cc(c2ccccc2n1)N1CCNCC1
InChi:InChI=1S/C13H15N3/c1-2-4-12-11(3-1)13(5-6-15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2
定義日:2024-04-03
最終更新日:2024-05-03
公開日:2024-05-08
識別子(ID):4-(piperazin-1-yl)quinoline
VZW
VZW
表記:1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-(4-sulfamoylphenyl)carbonylpiperazin-1-yl]quinoline-3-carboxylic acid
組成式:C24 H23 F N4 O6 S
SMILES:N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5
InChi:InChI=1S/C24H23FN4O6S/c25-19-11-17-20(29(15-3-4-15)13-18(22(17)30)24(32)33)12-21(19)27-7-9-28(10-8-27)23(31)14-1-5-16(6-2-14)36(26,34)35/h1-2,5-6,11-13,15H,3-4,7-10H2,(H,32,33)(H2,26,34,35)
定義日:2023-04-21
最終更新日:2024-04-26
公開日:2024-05-01
識別子(ID):1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-(4-sulfamoylphenyl)carbonylpiperazin-1-yl]quinoline-3-carboxylic acid
W1O
W1O
表記:1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-[(4-sulfamoylphenyl)methylcarbamoyl]piperazin-1-yl]quinoline-3-carboxylic acid
組成式:C25 H26 F N5 O6 S
SMILES:N[S](=O)(=O)c1ccc(CNC(=O)N2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5)cc1
InChi:InChI=1S/C25H26FN5O6S/c26-20-11-18-21(31(16-3-4-16)14-19(23(18)32)24(33)34)12-22(20)29-7-9-30(10-8-29)25(35)28-13-15-1-5-17(6-2-15)38(27,36)37/h1-2,5-6,11-12,14,16H,3-4,7-10,13H2,(H,28,35)(H,33,34)(H2,27,36,37)
定義日:2023-04-24
最終更新日:2024-04-26
公開日:2024-05-01
識別子(ID):1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-[(4-sulfamoylphenyl)methylcarbamoyl]piperazin-1-yl]quinoline-3-carboxylic acid
UTI
UTI
表記:(1~{S},2~{S})-1-(6-bromanyl-2-methoxy-quinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2-fluoranyl-3-methoxy-phenyl)butan-2-ol
組成式:C30 H33 Br F N3 O5
SMILES:COc1cc(cc(OC)n1)[C](O)(CCN(C)C)[CH](c2cccc(OC)c2F)c3cc4cc(Br)ccc4nc3OC
InChi:InChI=1S/C30H33BrFN3O5/c1-35(2)13-12-30(36,19-16-25(38-4)34-26(17-19)39-5)27(21-8-7-9-24(37-3)28(21)32)22-15-18-14-20(31)10-11-23(18)33-29(22)40-6/h7-11,14-17,27,36H,12-13H2,1-6H3/t27-,30-/m1/s1
別名:TBAJ-587
定義日:2023-06-21
最終更新日:2024-04-26
公開日:2024-05-01
識別子(ID):(1~{S},2~{S})-1-(6-bromanyl-2-methoxy-quinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2-fluoranyl-3-methoxy-phenyl)butan-2-ol
WOQ
WOQ
表記:Setiptiline
組成式:C19 H19 N
SMILES:CN1CC2=C(CC1)c1ccccc1Cc1ccccc21
InChi:InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3
別名:[4a(13b)M,13aM]-2-methyl-2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine
定義日:2023-10-09
最終更新日:2024-04-26
公開日:2024-05-01
識別子(ID):[4a(13b)M,13aM]-2-methyl-2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine
Y6E
Y6E
表記:1-(4-{6-fluoro-3-[4-(methanesulfonyl)piperazine-1-carbonyl]quinolin-4-yl}phenyl)cyclopropane-1-carbonitrile
組成式:C25 H23 F N4 O3 S
SMILES:O=S(C)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1c1ccc(cc1)C1(C#N)CC1
InChi:InChI=1S/C25H23FN4O3S/c1-34(32,33)30-12-10-29(11-13-30)24(31)21-15-28-22-7-6-19(26)14-20(22)23(21)17-2-4-18(5-3-17)25(16-27)8-9-25/h2-7,14-15H,8-13H2,1H3
定義日:2023-06-12
最終更新日:2024-04-26
公開日:2024-05-01
識別子(ID):1-(4-{6-fluoro-3-[4-(methanesulfonyl)piperazine-1-carbonyl]quinolin-4-yl}phenyl)cyclopropane-1-carbonitrile

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件を2024-08-07に公開中

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