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ROJ
ROJ
表記:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R})-4-chloranyl-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate
組成式:C15 H22 Cl N5 O12 P2
SMILES:C1(COC(C1O)COP(OP(O)(=O)OCC2C(C(C(O2)n3c4c(nc3)c(N)ncn4)O)O)(=O)O)Cl
InChi:InChI=1S/C15H22ClN5O12P2/c16-6-1-29-7(10(6)22)2-30-34(25,26)33-35(27,28)31-3-8-11(23)12(24)15(32-8)21-5-20-9-13(17)18-4-19-14(9)21/h4-8,10-12,15,22-24H,1-3H2,(H,25,26)(H,27,28)(H2,17,18,19)/t6-,7-,8-,10+,11-,12-,15-/m1/s1
定義日:2020-02-18
最終更新日:2024-09-27
公開日:2020-06-03
識別子（ID）:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-chloro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
SWG
SWG
表記:2-[(4Z)-2-[(1R)-1-amino-2-hydroxy-ethyl]-4-(1H-indol-3-ylmethylidene)-5-oxo-imidazol-1-yl]ethanoic acid
組成式:C16 H16 N4 O4
SMILES:N[CH](CO)C1=NC(=Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O
InChi:InChI=1S/C16H16N4O4/c17-11(8-21)15-19-13(16(24)20(15)7-14(22)23)5-9-6-18-12-4-2-1-3-10(9)12/h1-6,11,18,21H,7-8,17H2,(H,22,23)/b13-5-/t11-/m0/s1
定義日:2011-03-25
最終更新日:2024-09-27
識別子（ID）:2-[(4Z)-2-[(1R)-1-amino-2-hydroxy-ethyl]-4-(1H-indol-3-ylmethylidene)-5-oxo-imidazol-1-yl]ethanoic acid
UJ4
UJ4
表記:N-{4-[(1S)-1-methoxyethyl]phenyl}-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
組成式:C27 H31 N3 O4
SMILES:N(c1c(C)cc(cc1)OC)C(=O)C(c2cccnc2)N(c3ccc(cc3)C(OC)C)C(CC)=O
InChi:InChI=1S/C27H31N3O4/c1-6-25(31)30(22-11-9-20(10-12-22)19(3)33-4)26(21-8-7-15-28-17-21)27(32)29-24-14-13-23(34-5)16-18(24)2/h7-17,19,26H,6H2,1-5H3,(H,29,32)/t19-,26+/m0/s1
定義日:2020-05-18
最終更新日:2024-09-27
公開日:2020-05-27
識別子（ID）:N-{4-[(1S)-1-methoxyethyl]phenyl}-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
RAM
RAM
表記:alpha-L-rhamnopyranose
組成式:C6 H12 O5
SMILES:OC1C(O)C(OC(O)C1O)C
InChi:InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1
別名:alpha-L-rhamnose
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:6-deoxy-alpha-L-mannopyranose
SWH
SWH
表記:{4-[(4-{(Z)-[3-(4-FLUOROBENZYL)-2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}PHENOXY)METHYL]PHENYL}(TRIHYDROXY)BORATE(1-)
組成式:C24 H20 B F N O6 S
SMILES:O=C1S/C(C(=O)N1Cc2ccc(F)cc2)=Cc4ccc(OCc3ccc(cc3)[B-](O)(O)O)cc4
InChi:InChI=1S/C24H20BFNO6S/c26-20-9-3-17(4-10-20)14-27-23(28)22(34-24(27)29)13-16-5-11-21(12-6-16)33-15-18-1-7-19(8-2-18)25(30,31)32/h1-13,30-32H,14-15H2/q-1/b22-13-
別名:HA155 INHIBITOR
定義日:2010-09-14
最終更新日:2024-09-27
識別子（ID）:{4-[(4-{(Z)-[3-(4-fluorobenzyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}phenoxy)methyl]phenyl}(trihydroxy)borate(1-)
U4L
U4L
表記:(4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile
組成式:C26 H30 N8 O
SMILES:CCC(=O)N1CC2(CCN(C2)c2nc(nc(c3c(C)ccc4[NH]ncc34)c2C#N)N2CCCC2)C1
InChi:InChI=1S/C26H30N8O/c1-3-21(35)34-15-26(16-34)8-11-33(14-26)24-18(12-27)23(29-25(30-24)32-9-4-5-10-32)22-17(2)6-7-20-19(22)13-28-31-20/h6-7,13H,3-5,8-11,14-16H2,1-2H3,(H,28,31)
定義日:2022-08-04
最終更新日:2024-09-27
公開日:2022-08-17
識別子（ID）:(4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile
SWJ
SWJ
表記:2-azanyl-~{N}-[(3~{S})-2-oxidanylidenehex-5-yn-3-yl]ethanamide
組成式:C8 H12 N2 O2
SMILES:CC(=O)[CH](CC#C)NC(=O)CN
InChi:InChI=1S/C8H12N2O2/c1-3-4-7(6(2)11)10-8(12)5-9/h1,7H,4-5,9H2,2H3,(H,10,12)/t7-/m0/s1
定義日:2020-03-12
最終更新日:2024-09-27
公開日:2021-03-17
識別子（ID）:2-azanyl-~{N}-[(3~{S})-2-oxidanylidenehex-5-yn-3-yl]ethanamide
ZJU
ZJU
表記:N-SUCCINYL-ASPARTIC ACID
組成式:C8 H11 N O7
SMILES:OC(=O)CCC(=O)N[CH](CC(O)=O)C(O)=O
InChi:InChI=1S/C8H11NO7/c10-5(1-2-6(11)12)9-4(8(15)16)3-7(13)14/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t4-/m0/s1
別名:2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]butanedioic acid
定義日:2024-01-22
最終更新日:2024-09-27
公開日:2024-04-24
識別子（ID）:2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]butanedioic acid
UWO
UWO
表記:methyl (6~{R})-5-ethanoyl-7-oxidanylidene-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6~{H}-benzo[b][1,4]benzodiazepine-2-carboxylate
組成式:C24 H21 F3 N2 O4
SMILES:COC(=O)c1ccc2N([CH](c3ccc(cc3)C(F)(F)F)C4=C(CCCC4=O)Nc2c1)C(C)=O
InChi:InChI=1S/C24H21F3N2O4/c1-13(30)29-19-11-8-15(23(32)33-2)12-18(19)28-17-4-3-5-20(31)21(17)22(29)14-6-9-16(10-7-14)24(25,26)27/h6-12,22,28H,3-5H2,1-2H3/t22-/m1/s1
定義日:2023-06-23
最終更新日:2024-09-27
公開日:2023-08-16
識別子（ID）:methyl (6~{R})-5-ethanoyl-7-oxidanylidene-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6~{H}-benzo[b][1,4]benzodiazepine-2-carboxylate
Q33
Q33
表記:4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide
組成式:C21 H16 Cl2 N2 O2
SMILES:Clc1cc(cc(C(=O)Nc2ccccc2)c1Cl)C(=O)NCc3ccccc3
InChi:InChI=1S/C21H16Cl2N2O2/c22-18-12-15(20(26)24-13-14-7-3-1-4-8-14)11-17(19(18)23)21(27)25-16-9-5-2-6-10-16/h1-12H,13H2,(H,24,26)(H,25,27)
定義日:2022-10-12
最終更新日:2024-09-27
公開日:2022-12-28
識別子（ID）:4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide
TQ8
TQ8
表記:N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]-4-methyl-benzenesulfonamide
組成式:C17 H18 Cl N O3 S
SMILES:Cc1ccc(cc1)[S](=O)(=O)N[CH](Cc2ccccc2)C(=O)CCl
InChi:InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1
別名:CAS329306
定義日:2010-11-17
最終更新日:2024-09-27
識別子（ID）:N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]-4-methyl-benzenesulfonamide
UWQ
UWQ
表記:4-(4-methoxypiperidin-1-yl)sulfonylbenzaldehyde
組成式:C13 H17 N O4 S
SMILES:COC1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2
InChi:InChI=1S/C13H17NO4S/c1-18-12-6-8-14(9-7-12)19(16,17)13-4-2-11(10-15)3-5-13/h2-5,10,12H,6-9H2,1H3
定義日:2021-03-24
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:4-(4-methoxypiperidin-1-yl)sulfonylbenzaldehyde
YWF
YWF
表記:gamma-aminobutenoic acid
組成式:C4 H7 N O2
SMILES:NCC=CC(O)=O
InChi:InChI=1S/C4H7NO2/c5-3-1-2-4(6)7/h1-2H,3,5H2,(H,6,7)/b2-1+
別名:(E)-4-azanylbut-2-enoic acid
定義日:2023-06-22
最終更新日:2024-09-27
公開日:2024-06-05
識別子（ID）:(~{E})-4-azanylbut-2-enoic acid
TQ9
TQ9
表記:5-CHLORO-4-OXOPENTANOIC ACID
組成式:C5 H7 Cl O3
SMILES:OC(=O)CCC(=O)CCl
InChi:InChI=1S/C5H7ClO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)
定義日:2010-11-17
最終更新日:2024-09-27
識別子（ID）:5-chloro-4-oxo-pentanoic acid
UJ9
UJ9
表記:Cefepime (open)
組成式:C19 H29 N6 O5 S2
SMILES:CON=C(C(=O)N[CH](CO)[CH]1SC[CH](C[N+]2(C)CCCC2)C(=N1)C(O)=O)c3csc(N)n3
InChi:InChI=1S/C19H28N6O5S2/c1-25(5-3-4-6-25)7-11-9-31-17(23-14(11)18(28)29)12(8-26)21-16(27)15(24-30-2)13-10-32-19(20)22-13/h10-12,17,26H,3-9H2,1-2H3,(H3-,20,21,22,27,28,29)/p+1/b24-15-/t11-,12-,17-/m1/s1
別名:(2R,5S)-2-[(1R)-1-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanyl-ethyl]-5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
定義日:2023-02-06
最終更新日:2024-09-27
公開日:2024-09-04
識別子（ID）:(2~{R},5~{S})-2-[(1~{R})-1-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanyl-ethyl]-5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid
POK
POK
表記:2-[[~{N}-[(4~{S})-4-azanyl-5-oxidanylidene-pentyl]carbamimidoyl]amino]ethanoic acid
組成式:C8 H16 N4 O4
SMILES:N[CH](CCCNC(=N)NCC(O)=O)C(O)=O
InChi:InChI=1S/C8H16N4O4/c9-5(7(15)16)2-1-3-11-8(10)12-4-6(13)14/h5H,1-4,9H2,(H,13,14)(H,15,16)(H3,10,11,12)/t5-/m0/s1
定義日:2020-04-27
最終更新日:2024-09-27
公開日:2020-06-03
識別子（ID）:(2~{S})-2-azanyl-5-[[~{N}-(2-hydroxy-2-oxoethyl)carbamimidoyl]amino]pentanoic acid
YWJ
YWJ
表記:4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide
組成式:C25 H34 N4 O5
SMILES:COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCNC1=O)C(C)=O
InChi:InChI=1S/C25H34N4O5/c1-14(2)11-20(24(32)28-19(15(3)30)12-16-7-6-10-26-23(16)31)29-25(33)21-13-17-18(27-21)8-5-9-22(17)34-4/h5,8-9,13-14,16,19-20,27H,6-7,10-12H2,1-4H3,(H,26,31)(H,28,32)(H,29,33)/t16-,19-,20-/m0/s1
定義日:2021-04-01
最終更新日:2024-09-27
公開日:2021-07-21
識別子（ID）:4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide
ZK2
ZK2
表記:(2-methylphenyl)methanol
組成式:C8 H10 O
SMILES:Cc1ccccc1CO
InChi:InChI=1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3
定義日:2023-06-27
最終更新日:2024-09-27
公開日:2023-11-15
識別子（ID）:(2-methylphenyl)methanol
IB9
IB9
表記:Beta-tyrosine
組成式:C9 H11 N O3
SMILES:N[CH](CC(O)=O)c1ccc(O)cc1
InChi:InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
別名:(3S)-3-azanyl-3-(4-hydroxyphenyl)propanoic acid
定義日:2022-03-08
最終更新日:2024-09-27
公開日:2023-01-18
識別子（ID）:(3~{S})-3-azanyl-3-(4-hydroxyphenyl)propanoic acid
U4U
U4U
表記:1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one
組成式:C23 H22 Cl F N2 O3
SMILES:Oc1cccc(Cl)c1c1c(C#C)cc2CN3CCN(CC3COc2c1F)C(=O)CC
InChi:InChI=1S/C23H22ClFN2O3/c1-3-14-10-15-11-26-8-9-27(19(29)4-2)12-16(26)13-30-23(15)22(25)20(14)21-17(24)6-5-7-18(21)28/h1,5-7,10,16,28H,4,8-9,11-13H2,2H3/t16-/m1/s1
定義日:2022-08-04
最終更新日:2024-09-27
公開日:2022-08-17
識別子（ID）:1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one
QWH
QWH
表記:~{N}-(3-bromanyl-2,6-dimethyl-pyridin-4-yl)propanamide
組成式:C10 H13 Br N2 O
SMILES:CCC(=O)Nc1cc(C)nc(C)c1Br
InChi:InChI=1S/C10H13BrN2O/c1-4-9(14)13-8-5-6(2)12-7(3)10(8)11/h5H,4H2,1-3H3,(H,12,13,14)
別名:RA399
定義日:2020-08-14
最終更新日:2024-09-27
公開日:2021-10-13
識別子（ID）:~{N}-(3-bromanyl-2,6-dimethyl-pyridin-4-yl)propanamide
Y0E
Y0E
表記:N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide
組成式:C30 H27 N3 O2
SMILES:CC(NC(=O)C(N(C(=O)C=C)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1
InChi:InChI=1S/C30H27N3O2/c1-3-28(34)33(27-18-16-25(17-19-27)24-13-8-5-9-14-24)29(26-15-10-20-31-21-26)30(35)32-22(2)23-11-6-4-7-12-23/h3-22,29H,1H2,2H3,(H,32,35)/t22-,29+/m0/s1
定義日:2022-12-19
最終更新日:2024-09-27
公開日:2023-08-09
識別子（ID）:N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide
SIN
SIN
表記:SUCCINIC ACID
組成式:C4 H6 O4
SMILES:O=C(O)CCC(=O)O
InChi:InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:butanedioic acid
QWK
QWK
表記:~{N}-[6-(phenylmethyl)-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-2-yl]propanamide
組成式:C17 H20 N4 O
SMILES:CCC(=O)Nc1ncc2CN(CCc2n1)Cc3ccccc3
InChi:InChI=1S/C17H20N4O/c1-2-16(22)20-17-18-10-14-12-21(9-8-15(14)19-17)11-13-6-4-3-5-7-13/h3-7,10H,2,8-9,11-12H2,1H3,(H,18,19,20,22)
別名:RA303
定義日:2020-08-14
最終更新日:2024-09-27
公開日:2021-10-13
識別子（ID）:~{N}-[6-(phenylmethyl)-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-2-yl]propanamide
ZK8
ZK8
表記:hexyl-[2-(3-oxidanylpyridin-2-yl)pyridin-3-yl]oxy-phosphinic acid
組成式:C16 H21 N2 O4 P
SMILES:CCCCCC[P](O)(=O)Oc1cccnc1c2ncccc2O
InChi:InChI=1S/C16H21N2O4P/c1-2-3-4-5-12-23(20,21)22-14-9-7-11-18-16(14)15-13(19)8-6-10-17-15/h6-11,19H,2-5,12H2,1H3,(H,20,21)
定義日:2023-06-27
最終更新日:2024-09-27
公開日:2023-07-05
識別子（ID）:hexyl-[2-(3-oxidanylpyridin-2-yl)pyridin-3-yl]oxy-phosphinic acid

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