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QML
QML
表記:(3S)-5-chloro-N-(isoquinolin-4-yl)-N-propanoyl-2,3-dihydro-1-benzofuran-3-carboxamide
組成式:C21 H17 Cl N2 O3
SMILES:CCC(=O)N(c1cncc2ccccc21)C(=O)C1COc2ccc(Cl)cc21
InChi:InChI=1S/C21H17ClN2O3/c1-2-20(25)24(18-11-23-10-13-5-3-4-6-15(13)18)21(26)17-12-27-19-8-7-14(22)9-16(17)19/h3-11,17H,2,12H2,1H3/t17-/m1/s1
定義日:2023-08-18
最終更新日:2024-09-27
公開日:2023-11-08
識別子（ID）:(3S)-5-chloro-N-(isoquinolin-4-yl)-N-propanoyl-2,3-dihydro-1-benzofuran-3-carboxamide
QMM
QMM
表記:N,N-dimethyl-L-glutamine
組成式:C7 H14 N2 O3
SMILES:O=C(N(C)C)CCC(N)C(=O)O
InChi:InChI=1S/C7H14N2O3/c1-9(2)6(10)4-3-5(8)7(11)12/h5H,3-4,8H2,1-2H3,(H,11,12)/t5-/m0/s1
定義日:2010-07-06
最終更新日:2024-09-27
識別子（ID）:N,N-dimethyl-L-glutamine
QN4
QN4
表記:2-(5-chloro-6-oxopyridazin-1(6H)-yl)-N-(4-methyl-3-sulfamoylphenyl)acetamide
組成式:C13 H13 Cl N4 O4 S
SMILES:C=2C=NN(CC(Nc1ccc(c(c1)S(N)(=O)=O)C)=O)C(C=2Cl)=O
InChi:InChI=1S/C13H13ClN4O4S/c1-8-2-3-9(6-11(8)23(15,21)22)17-12(19)7-18-13(20)10(14)4-5-16-18/h2-6H,7H2,1H3,(H,17,19)(H2,15,21,22)
定義日:2019-11-22
最終更新日:2024-09-27
公開日:2020-11-25
識別子（ID）:2-(5-chloro-6-oxopyridazin-1(6H)-yl)-N-(4-methyl-3-sulfamoylphenyl)acetamide
QN8
QN8
表記:(2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one
組成式:C8 H13 N O
SMILES:C[CH]1N2CCC(CC2)C1=O
InChi:InChI=1S/C8H13NO/c1-6-8(10)7-2-4-9(6)5-3-7/h6-7H,2-5H2,1H3/t6-/m1/s1
定義日:2020-07-08
最終更新日:2024-09-27
公開日:2021-12-08
識別子（ID）:(2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one
QNC
QNC
表記:quinoline-2-carboxylic acid
組成式:C10 H7 N O2
SMILES:O=C(O)c1nc2ccccc2cc1
InChi:InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:quinoline-2-carboxylic acid
QNN
QNN
表記:(2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one
組成式:C8 H13 N O
SMILES:C[CH]1N2CCC(CC2)C1=O
InChi:InChI=1S/C8H13NO/c1-6-8(10)7-2-4-9(6)5-3-7/h6-7H,2-5H2,1H3/t6-/m0/s1
定義日:2020-07-08
最終更新日:2024-09-27
公開日:2021-12-08
識別子（ID）:(2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one
QNT
QNT
表記:3,6-dimethylcatechol cysteine
組成式:C11 H15 N O4 S
SMILES:Cc1cc(SC[CH](N)C(O)=O)c(C)c(O)c1O
InChi:InChI=1S/C11H15NO4S/c1-5-3-8(6(2)10(14)9(5)13)17-4-7(12)11(15)16/h3,7,13-14H,4,12H2,1-2H3,(H,15,16)/t7-/m0/s1
定義日:2020-07-08
最終更新日:2024-09-27
公開日:2020-12-23
識別子（ID）:(2~{R})-2-azanyl-3-[2,5-dimethyl-3,4-bis(oxidanyl)phenyl]sulfanyl-propanoic acid
QNX
QNX
表記:[(2~{S})-3-(1~{H}-imidazol-4-yl)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propyl] dihydrogen phosphate
組成式:C14 H22 N4 O9 P2
SMILES:Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CO[P](O)(O)=O)Cc2c[nH]cn2)c1O
InChi:InChI=1S/C14H22N4O9P2/c1-9-14(19)13(10(3-16-9)6-26-28(20,21)22)5-17-12(7-27-29(23,24)25)2-11-4-15-8-18-11/h3-4,8,12,17,19H,2,5-7H2,1H3,(H,15,18)(H2,20,21,22)(H2,23,24,25)/t12-/m0/s1
定義日:2022-11-09
最終更新日:2024-09-27
公開日:2023-03-22
識別子（ID）:[(2~{S})-3-(1~{H}-imidazol-4-yl)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propyl] dihydrogen phosphate
QNY
QNY
表記:O-[(3S)-3-amino-3-carboxy-1,1-dihydroxypropyl]-L-threonine
組成式:C8 H16 N2 O7
SMILES:O=C(O)C(N)C(OC(CC(C(O)=O)N)(O)O)C
InChi:InChI=1S/C8H16N2O7/c1-3(5(10)7(13)14)17-8(15,16)2-4(9)6(11)12/h3-5,15-16H,2,9-10H2,1H3,(H,11,12)(H,13,14)/t3-,4+,5+/m1/s1
定義日:2019-11-26
最終更新日:2024-09-27
公開日:2020-05-20
識別子（ID）:O-[(3S)-3-amino-3-carboxy-1,1-dihydroxypropyl]-L-threonine
QO2
QO2
表記:4,5-dimethylcatechol cysteine
組成式:C11 H15 N O4 S
SMILES:Cc1cc(O)c(O)c(SC[CH](N)C(O)=O)c1C
InChi:InChI=1S/C11H15NO4S/c1-5-3-8(13)9(14)10(6(5)2)17-4-7(12)11(15)16/h3,7,13-14H,4,12H2,1-2H3,(H,15,16)/t7-/m0/s1
定義日:2020-07-08
最終更新日:2024-09-27
公開日:2020-12-23
識別子（ID）:(2~{R})-2-azanyl-3-[2,3-dimethyl-5,6-bis(oxidanyl)phenyl]sulfanyl-propanoic acid
QO5
QO5
表記:3,5-dimethylcatechol cysteine
組成式:C11 H15 N O4 S
SMILES:Cc1cc(C)c(SC[CH](N)C(O)=O)c(O)c1O
InChi:InChI=1S/C11H15NO4S/c1-5-3-6(2)10(9(14)8(5)13)17-4-7(12)11(15)16/h3,7,13-14H,4,12H2,1-2H3,(H,15,16)/t7-/m0/s1
定義日:2020-07-08
最終更新日:2024-09-27
公開日:2020-12-23
識別子（ID）:(2~{R})-2-azanyl-3-[4,6-dimethyl-2,3-bis(oxidanyl)phenyl]sulfanyl-propanoic acid
QO8
QO8
表記:3,4-dimethylcatechol cysteine
組成式:C11 H17 N O4 S
SMILES:Cc1cc(SC[CH](N)C(O)O)c(O)c(O)c1C
InChi:InChI=1S/C11H17NO4S/c1-5-3-8(10(14)9(13)6(5)2)17-4-7(12)11(15)16/h3,7,11,13-16H,4,12H2,1-2H3/t7-/m0/s1
定義日:2020-07-08
最終更新日:2024-09-27
公開日:2020-12-23
識別子（ID）:6-[(2~{R})-2-azanyl-3,3-bis(oxidanyl)propyl]sulfanyl-3,4-dimethyl-benzene-1,2-diol
QOB
QOB
表記:~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-5-phenyl-pentanamide
組成式:C26 H40 N4 O6
SMILES:C[CH](O)[CH](NC(=O)CCCCc1ccccc1)C(=O)N[CH]2C[CH](O)CCNC(=O)CC[CH](C)NC2=O
InChi:InChI=1S/C26H40N4O6/c1-17-12-13-22(33)27-15-14-20(32)16-21(25(35)28-17)29-26(36)24(18(2)31)30-23(34)11-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,17-18,20-21,24,31-32H,6-7,10-16H2,1-2H3,(H,27,33)(H,28,35)(H,29,36)(H,30,34)/t17-,18+,20-,21-,24-/m0/s1
別名:Syrbactin inhibitor
定義日:2020-07-09
最終更新日:2024-09-27
公開日:2021-05-19
識別子（ID）:~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-5-phenyl-pentanamide
QOE
QOE
表記:(2~{S},3~{R})-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-2-(3-phenylpropanoylamino)butanamide
組成式:C24 H36 N4 O6
SMILES:C[CH](O)[CH](NC(=O)CCc1ccccc1)C(=O)N[CH]2C[CH](O)CCNC(=O)CC[CH](C)NC2=O
InChi:InChI=1S/C24H36N4O6/c1-15-8-10-20(31)25-13-12-18(30)14-19(23(33)26-15)27-24(34)22(16(2)29)28-21(32)11-9-17-6-4-3-5-7-17/h3-7,15-16,18-19,22,29-30H,8-14H2,1-2H3,(H,25,31)(H,26,33)(H,27,34)(H,28,32)/t15-,16+,18-,19-,22-/m0/s1
別名:HB335
定義日:2020-07-09
最終更新日:2024-09-27
公開日:2021-05-19
識別子（ID）:(2~{S},3~{R})-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-2-(3-phenylpropanoylamino)butanamide
QOH
QOH
表記:11-methyl-~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]dodecanamide
組成式:C28 H52 N4 O6
SMILES:CC(C)CCCCCCCCCC(=O)N[CH]([CH](C)O)C(=O)N[CH]1C[CH](O)CCNC(=O)CC[CH](C)NC1=O
InChi:InChI=1S/C28H52N4O6/c1-19(2)12-10-8-6-5-7-9-11-13-25(36)32-26(21(4)33)28(38)31-23-18-22(34)16-17-29-24(35)15-14-20(3)30-27(23)37/h19-23,26,33-34H,5-18H2,1-4H3,(H,29,35)(H,30,37)(H,31,38)(H,32,36)/t20-,21+,22-,23-,26-/m0/s1
別名:Syrbactin inhibitor
定義日:2020-07-09
最終更新日:2024-09-27
公開日:2021-05-19
識別子（ID）:11-methyl-~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]dodecanamide
QOK
QOK
表記:7-(2-methoxyethoxymethyl)-1,3-dimethyl-purine-2,6-dione
組成式:C11 H16 N4 O4
SMILES:COCCOCn1cnc2N(C)C(=O)N(C)C(=O)c12
InChi:InChI=1S/C11H16N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)7-19-5-4-18-3/h6H,4-5,7H2,1-3H3
定義日:2020-07-13
最終更新日:2024-09-27
公開日:2020-12-16
識別子（ID）:7-(2-methoxyethoxymethyl)-1,3-dimethyl-purine-2,6-dione
QON
QON
表記:N-[1-(2-Chloroacetyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
組成式:C14 H18 Cl N3 O3
SMILES:ClCC(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3
InChi:InChI=1S/C14H18ClN3O3/c15-8-13(19)18-5-3-10(4-6-18)16-14(20)11-7-12(21-17-11)9-1-2-9/h7,9-10H,1-6,8H2,(H,16,20)
別名:~{N}-[1-(2-chloranylethanoyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
定義日:2020-07-13
最終更新日:2024-09-27
公開日:2022-07-27
識別子（ID）:~{N}-[1-(2-chloranylethanoyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
QP1
QP1
表記:N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide
組成式:C27 H28 F N5 O3 S
SMILES:c1c(ccc(c1)F)c4c(c3cc(Nc2cc(ccc2OC)NC(CC)=O)ncc3)nc(SCCOC)n4
InChi:InChI=1S/C27H28FN5O3S/c1-4-24(34)30-20-9-10-22(36-3)21(16-20)31-23-15-18(11-12-29-23)26-25(17-5-7-19(28)8-6-17)32-27(33-26)37-14-13-35-2/h5-12,15-16H,4,13-14H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)
定義日:2019-12-05
最終更新日:2024-09-27
公開日:2020-04-22
識別子（ID）:N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide
QPA
QPA
表記:S-[(1S)-1-carboxy-1-(phosphonooxy)ethyl]-L-cysteine
組成式:C6 H12 N O8 P S
SMILES:O=C(O)C(OP(=O)(O)O)(SCC(C(=O)O)N)C
InChi:InChI=1S/C6H12NO8PS/c1-6(5(10)11,15-16(12,13)14)17-2-3(7)4(8)9/h3H,2,7H2,1H3,(H,8,9)(H,10,11)(H2,12,13,14)/t3-,6-/m0/s1
定義日:2011-07-12
最終更新日:2024-09-27
識別子（ID）:S-[(1S)-1-carboxy-1-(phosphonooxy)ethyl]-L-cysteine
QPB
QPB
表記:methyl (~{Z})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoate
組成式:C11 H12 O3
SMILES:COC(=O)C(C)=Cc1ccc(O)cc1
InChi:InChI=1S/C11H12O3/c1-8(11(13)14-2)7-9-3-5-10(12)6-4-9/h3-7,12H,1-2H3/b8-7-
定義日:2020-07-16
最終更新日:2024-09-27
公開日:2021-07-28
識別子（ID）:methyl (~{Z})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoate
QPE
QPE
表記:methyl (~{Z})-2-methyl-3-phenyl-prop-2-enoate
組成式:C11 H12 O2
SMILES:COC(=O)C(C)=Cc1ccccc1
InChi:InChI=1S/C11H12O2/c1-9(11(12)13-2)8-10-6-4-3-5-7-10/h3-8H,1-2H3/b9-8-
定義日:2020-07-16
最終更新日:2024-09-27
公開日:2021-07-28
識別子（ID）:methyl (~{Z})-2-methyl-3-phenyl-prop-2-enoate
QPH
QPH
表記:N-formyl-L-phenylalanine
組成式:C10 H11 N O3
SMILES:O=C(O)C(NC=O)Cc1ccccc1
InChi:InChI=1S/C10H11NO3/c12-7-11-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12)(H,13,14)/t9-/m0/s1
定義日:2011-04-28
最終更新日:2024-09-27
識別子（ID）:N-formyl-L-phenylalanine
QPJ
QPJ
表記:2-deoxy-3,5-di-O-phosphono-D-erythro-pentitol
組成式:C5 H14 O10 P2
SMILES:P(O)(O)(OCC(O)C(CCO)OP(O)(O)=O)=O
InChi:InChI=1S/C5H14O10P2/c6-2-1-5(15-17(11,12)13)4(7)3-14-16(8,9)10/h4-7H,1-3H2,(H2,8,9,10)(H2,11,12,13)/t4-,5+/m1/s1
定義日:2019-12-05
最終更新日:2024-09-27
公開日:2022-03-09
識別子（ID）:2-deoxy-3,5-di-O-phosphono-D-erythro-pentitol
QQ0
QQ0
表記:4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzenesulfonamide
組成式:C10 H13 N O3 S2
SMILES:CN(CCS)[S](=O)(=O)c1ccc(C=O)cc1
InChi:InChI=1S/C10H13NO3S2/c1-11(6-7-15)16(13,14)10-4-2-9(8-12)3-5-10/h2-5,8,15H,6-7H2,1H3
定義日:2022-11-10
最終更新日:2024-09-27
公開日:2023-03-29
識別子（ID）:4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzenesulfonamide
QQ8
QQ8
表記:(4~{S})-4-azanyl-5-formamido-pentanamide
組成式:C6 H13 N3 O3
SMILES:N[CH](CCC(N)=O)CNC(O)=O
InChi:InChI=1S/C6H13N3O3/c7-4(1-2-5(8)10)3-9-6(11)12/h4,9H,1-3,7H2,(H2,8,10)(H,11,12)/t4-/m0/s1
定義日:2020-07-23
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:[(2~{S})-2,5-bis(azanyl)-5-oxidanylidene-pentyl]carbamic acid

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