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XQF
XQF
Name:(2~{R})-~{N}-[4,4-bis(fluoranyl)cyclohexyl]-2-[(2-chloranyl-2-fluoranyl-ethanoyl)-[4-(trifluoromethyloxy)phenyl]amino]-2-pyrimidin-5-yl-propanamide
Formula:C22 H21 Cl F6 N4 O3
SMILES:C[C](N(C(=O)[CH](F)Cl)c1ccc(OC(F)(F)F)cc1)(C(=O)NC2CCC(F)(F)CC2)c3cncnc3
InChi:InChI=1S/C22H21ClF6N4O3/c1-20(13-10-30-12-31-11-13,19(35)32-14-6-8-21(25,26)9-7-14)33(18(34)17(23)24)15-2-4-16(5-3-15)36-22(27,28)29/h2-5,10-12,14,17H,6-9H2,1H3,(H,32,35)/t17-,20-/m1/s1
Definition date:2023-11-08
Last modified:2025-05-02
Release date:2025-05-07
Identifier:(2~{R})-~{N}-[4,4-bis(fluoranyl)cyclohexyl]-2-[(2-chloranyl-2-fluoranyl-ethanoyl)-[4-(trifluoromethyloxy)phenyl]amino]-2-pyrimidin-5-yl-propanamide
HBA
HBA
Name:P-HYDROXYBENZALDEHYDE
Formula:C7 H6 O2
SMILES:O=Cc1ccc(O)cc1
InChi:InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
Definition date:1999-07-08
Last modified:2025-04-30
Identifier:4-hydroxybenzaldehyde
TAZ
TAZ
Name:TAZOBACTAM
Formula:C10 H12 N4 O5 S
SMILES:O=S1(=O)C2CC(=O)N2C(C(=O)O)C1(C)Cn1ccnn1
InChi:InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
Definition date:2000-11-21
Last modified:2025-04-30
Identifier:(1S,2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(1H-1,2,3-triazol-1-yl)methyl]-4lambda~6~-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
2KA
2KA
Name:2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
Formula:C7 H6 N4 O3
SMILES:O=C(O)c1cnc2N=C(N)NC(=O)c12
InChi:InChI=1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1H,(H,13,14)(H4,8,9,10,11,12)
Definition date:2013-11-14
Last modified:2025-04-29
Release date:2013-12-25
Identifier:2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
A1BW2
A1BW2
Name:(5P)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
Formula:C23 H23 Cl2 F6 N3 O4 S
SMILES:O=C(c1nc(sc1c1ccc(c(Cl)c1Cl)C(O)(C(F)(F)F)C(F)(F)F)C(=O)NCC(C)(C)O)N1CCCC1C
InChi:InChI=1S/C23H23Cl2F6N3O4S/c1-10-5-4-8-34(10)19(36)15-16(39-18(33-15)17(35)32-9-20(2,3)37)11-6-7-12(14(25)13(11)24)21(38,22(26,27)28)23(29,30)31/h6-7,10,37-38H,4-5,8-9H2,1-3H3,(H,32,35)/t10-/m0/s1
Definition date:2025-02-14
Last modified:2025-04-25
Release date:2025-04-30
Identifier:(5P)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
A1CAE
A1CAE
Name:(1R,3R)-3-(3-{2-[4-(methanesulfonyl)phenyl]acetamido}-1H-pyrazol-5-yl)cyclopentyl (1-methylcyclopropyl)carbamate
Formula:C22 H28 N4 O5 S
SMILES:O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC2(C)CC2)C1)Cc1ccc(cc1)S(C)(=O)=O
InChi:InChI=1S/C22H28N4O5S/c1-22(9-10-22)24-21(28)31-16-6-5-15(12-16)18-13-19(26-25-18)23-20(27)11-14-3-7-17(8-4-14)32(2,29)30/h3-4,7-8,13,15-16H,5-6,9-12H2,1-2H3,(H,24,28)(H2,23,25,26,27)/t15-,16-/m1/s1
Definition date:2025-04-22
Last modified:2025-04-25
Release date:2025-04-30
Identifier:(1R,3R)-3-(3-{2-[4-(methanesulfonyl)phenyl]acetamido}-1H-pyrazol-5-yl)cyclopentyl (1-methylcyclopropyl)carbamate
A1CAF
A1CAF
Name:(1R,3R)-3-{3-[(cyclohexanecarbonyl)amino]-1H-pyrazol-5-yl}cyclopentyl [(1S)-1-cyclopropylethyl]carbamate
Formula:C21 H32 N4 O3
SMILES:O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC(C)C2CC2)C1)C1CCCCC1
InChi:InChI=1S/C21H32N4O3/c1-13(14-7-8-14)22-21(27)28-17-10-9-16(11-17)18-12-19(25-24-18)23-20(26)15-5-3-2-4-6-15/h12-17H,2-11H2,1H3,(H,22,27)(H2,23,24,25,26)/t13-,16+,17+/m0/s1
Definition date:2025-04-22
Last modified:2025-04-25
Release date:2025-04-30
Identifier:(1R,3R)-3-{3-[(cyclohexanecarbonyl)amino]-1H-pyrazol-5-yl}cyclopentyl [(1S)-1-cyclopropylethyl]carbamate
A1CAH
A1CAH
Name:(1R,3R)-3-{3-[(pyrazine-2-carbonyl)amino]-1H-pyrazol-5-yl}cyclopentyl [(1S)-1-cyclopropylethyl]carbamate
Formula:C19 H24 N6 O3
SMILES:O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC(C)C2CC2)C1)c1cnccn1
InChi:InChI=1S/C19H24N6O3/c1-11(12-2-3-12)22-19(27)28-14-5-4-13(8-14)15-9-17(25-24-15)23-18(26)16-10-20-6-7-21-16/h6-7,9-14H,2-5,8H2,1H3,(H,22,27)(H2,23,24,25,26)/t11-,13+,14+/m0/s1
Definition date:2025-04-22
Last modified:2025-04-25
Release date:2025-04-30
Identifier:(1R,3R)-3-{3-[(pyrazine-2-carbonyl)amino]-1H-pyrazol-5-yl}cyclopentyl [(1S)-1-cyclopropylethyl]carbamate
A1CAI
A1CAI
Name:(1R,3R)-3-{3-[2-(4-methoxyphenyl)acetamido]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate
Formula:C21 H28 N4 O4
SMILES:O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC(C)C)C1)Cc1ccc(OC)cc1
InChi:InChI=1S/C21H28N4O4/c1-13(2)22-21(27)29-17-9-6-15(11-17)18-12-19(25-24-18)23-20(26)10-14-4-7-16(28-3)8-5-14/h4-5,7-8,12-13,15,17H,6,9-11H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t15-,17-/m1/s1
Definition date:2025-04-22
Last modified:2025-04-25
Release date:2025-04-30
Identifier:(1R,3R)-3-{3-[2-(4-methoxyphenyl)acetamido]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate
A1D8V
A1D8V
Name:5-[[(2~{S})-azetidin-2-yl]methoxy]-2-chloranyl-pyridine
Formula:C9 H11 Cl N2 O
SMILES:Clc1ccc(OC[CH]2CCN2)cn1
InChi:InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m0/s1
Definition date:2024-06-07
Last modified:2025-04-25
Release date:2025-04-30
Identifier:5-[[(2~{S})-azetidin-2-yl]methoxy]-2-chloranyl-pyridine
A1IKA
A1IKA
Name:[(S)-(1-benzothiophen-2-ylcarbonylamino)-(2-hydroxyphenyl)methyl]phosphonic acid
Formula:C16 H14 N O5 P S
SMILES:Oc1ccccc1[CH](NC(=O)c2sc3ccccc3c2)[P](O)(O)=O
InChi:InChI=1S/C16H14NO5PS/c18-12-7-3-2-6-11(12)16(23(20,21)22)17-15(19)14-9-10-5-1-4-8-13(10)24-14/h1-9,16,18H,(H,17,19)(H2,20,21,22)/t16-/m0/s1
Synonyms:((Benzo[b]thiophene-2-carboxamido)(2-hydroxyphenyl)methyl)phosphonic acid
Definition date:2024-08-06
Last modified:2025-04-25
Release date:2025-04-30
Identifier:[(~{S})-(1-benzothiophen-2-ylcarbonylamino)-(2-hydroxyphenyl)methyl]phosphonic acid
A1ILE
A1ILE
Name:1-(3,5-diethanoyl-1,3,5-triazinan-1-yl)ethanone
Formula:C9 H15 N3 O3
SMILES:CC(=O)N1CN(CN(C1)C(C)=O)C(C)=O
InChi:InChI=1S/C9H15N3O3/c1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15/h4-6H2,1-3H3
Definition date:2024-08-15
Last modified:2025-04-25
Release date:2025-04-30
Identifier:1-(3,5-diethanoyl-1,3,5-triazinan-1-yl)ethanone
A1H8U
A1H8U
Name:[(~{R})-(2-hydroxyphenyl)-(2-thiophen-3-ylethanoylamino)methyl]phosphonic acid
Formula:C13 H14 N O5 P S
SMILES:Oc1ccccc1[CH](NC(=O)Cc2cscc2)[P](O)(O)=O
InChi:InChI=1S/C13H14NO5PS/c15-11-4-2-1-3-10(11)13(20(17,18)19)14-12(16)7-9-5-6-21-8-9/h1-6,8,13,15H,7H2,(H,14,16)(H2,17,18,19)/t13-/m0/s1
Definition date:2024-04-20
Last modified:2025-04-25
Release date:2025-04-30
Identifier:[(~{R})-(2-hydroxyphenyl)-(2-thiophen-3-ylethanoylamino)methyl]phosphonic acid
A1H8V
A1H8V
Name:[(~{R})-(2-hydroxyphenyl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylcarbonylamino)methyl]phosphonic acid
Formula:C16 H18 N O5 P S
SMILES:Oc1ccccc1[CH](NC(=O)c2scc3CCCCc23)[P](O)(O)=O
InChi:InChI=1S/C16H18NO5PS/c18-13-8-4-3-7-12(13)16(23(20,21)22)17-15(19)14-11-6-2-1-5-10(11)9-24-14/h3-4,7-9,16,18H,1-2,5-6H2,(H,17,19)(H2,20,21,22)/t16-/m1/s1
Definition date:2024-04-20
Last modified:2025-04-25
Release date:2025-04-30
Identifier:[(~{R})-(2-hydroxyphenyl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylcarbonylamino)methyl]phosphonic acid
A1H8Y
A1H8Y
Name:1-(2,3-dimethoxy-9-methyl-5,6,8,9,10,11-hexahydro-7H-5,9:7,11-dimethanobenzo[9]annulen-7-yl)-3-(1-(tetrahydro-2H-pyran-4-carbonyl)piperidin-4-yl)urea
Formula:C30 H43 N3 O5
SMILES:COc1cc2[CH]3CC4(C)C[CH](CC(C3)(C4)NC(=O)NC5CCN(CC5)C(=O)C6CCOCC6)c2cc1OC
InChi:InChI=1S/C30H43N3O5/c1-29-14-20-16-30(18-29,17-21(15-29)24-13-26(37-3)25(36-2)12-23(20)24)32-28(35)31-22-4-8-33(9-5-22)27(34)19-6-10-38-11-7-19/h12-13,19-22H,4-11,14-18H2,1-3H3,(H2,31,32,35)/t20-,21+,29-,30-
Definition date:2024-04-20
Last modified:2025-04-25
Release date:2025-04-30
A1I03
A1I03
Name:~{N}-[(2~{S})-2-methyl-2-oxidanyl-3-[[(2~{S})-2-pyrrol-1-ylpropanoyl]amino]propyl]-1~{H}-pyrazole-3-carboxamide
Formula:C15 H21 N5 O3
SMILES:C[CH](n1cccc1)C(=O)NC[C](C)(O)CNC(=O)c2cc[nH]n2
InChi:InChI=1S/C15H21N5O3/c1-11(20-7-3-4-8-20)13(21)16-9-15(2,23)10-17-14(22)12-5-6-18-19-12/h3-8,11,23H,9-10H2,1-2H3,(H,16,21)(H,17,22)(H,18,19)/t11-,15-/m0/s1
Definition date:2025-02-03
Last modified:2025-04-25
Release date:2025-04-30
Identifier:~{N}-[(2~{S})-2-methyl-2-oxidanyl-3-[[(2~{S})-2-pyrrol-1-ylpropanoyl]amino]propyl]-1~{H}-pyrazole-3-carboxamide
A1I2I
A1I2I
Name:[[(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula:C10 H18 N3 O13 P3
SMILES:CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)N=C1N
InChi:InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)
Definition date:2025-02-17
Last modified:2025-04-25
Release date:2025-04-30
Identifier:[[(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
A1I6Z
A1I6Z
Name:Zidesamtinib
Formula:C22 H22 F N7 O
SMILES:CCn1ncc2Cc3nn(C)nc3c4ccc(F)cc4[CH](C)Oc5cc(cnc5N)c12
InChi:InChI=1S/C22H22FN7O/c1-4-30-21-13(11-26-30)7-18-20(28-29(3)27-18)16-6-5-15(23)9-17(16)12(2)31-19-8-14(21)10-25-22(19)24/h5-6,8-12H,4,7H2,1-3H3,(H2,24,25)/t12-/m1/s1
Definition date:2025-03-19
Last modified:2025-04-25
Release date:2025-04-30
A1BCY
A1BCY
Name:N-[(2S)-3-cyclopropyl-1-{[(1Z,2S)-1-imino-4-(methanesulfonyl)butan-2-yl]amino}-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
Formula:C21 H28 N4 O5 S
SMILES:CS(=O)(=O)CCC(C=N)NC(=O)C(CC1CC1)NC(=O)c1cc2c(cccc2OC)[NH]1
InChi:InChI=1S/C21H28N4O5S/c1-30-19-5-3-4-16-15(19)11-18(24-16)21(27)25-17(10-13-6-7-13)20(26)23-14(12-22)8-9-31(2,28)29/h3-5,11-14,17,22,24H,6-10H2,1-2H3,(H,23,26)(H,25,27)/b22-12+/t14-,17-/m0/s1
Definition date:2024-10-07
Last modified:2025-04-25
Release date:2025-04-30
Identifier:N-[(2S)-3-cyclopropyl-1-{[(1Z,2S)-1-imino-4-(methanesulfonyl)butan-2-yl]amino}-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
A1BCZ
A1BCZ
Name:N-[(2S)-3-cyclopropyl-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
Formula:C23 H29 N5 O4
SMILES:COc1cccc2[NH]c(cc12)C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)C=N
InChi:InChI=1S/C23H29N5O4/c1-32-20-4-2-3-17-16(20)11-19(27-17)23(31)28-18(9-13-5-6-13)22(30)26-15(12-24)10-14-7-8-25-21(14)29/h2-4,11-15,18,24,27H,5-10H2,1H3,(H,25,29)(H,26,30)(H,28,31)/b24-12+/t14-,15+,18-/m0/s1
Definition date:2024-10-07
Last modified:2025-04-25
Release date:2025-04-30
Identifier:N-[(2S)-3-cyclopropyl-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
A1BNA
A1BNA
Name:(2S)-methoxy[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]acetic acid
Formula:C18 H18 O8
SMILES:O=C(O)C(OC)C1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)C1O
InChi:InChI=1S/C18H18O8/c1-6-10(19)5-8-3-7-4-9(17(26-2)18(24)25)14(21)16(23)12(7)15(22)11(8)13(6)20/h3,5,9,14,17,19-22H,4H2,1-2H3,(H,24,25)/t9-,14+,17+/m1/s1
Definition date:2025-01-02
Last modified:2025-04-25
Release date:2025-04-30
Identifier:(2S)-methoxy[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]acetic acid
A1BNB
A1BNB
Name:methyl 5-methyl-L-tryptophanate
Formula:C13 H16 N2 O2
SMILES:O=C(OC)C(N)Cc1c[NH]c2ccc(C)cc21
InChi:InChI=1S/C13H16N2O2/c1-8-3-4-12-10(5-8)9(7-15-12)6-11(14)13(16)17-2/h3-5,7,11,15H,6,14H2,1-2H3/t11-/m0/s1
Definition date:2025-01-02
Last modified:2025-04-25
Release date:2025-04-30
Identifier:methyl 5-methyl-L-tryptophanate
A1L1B
A1L1B
Name:(2~{R})-~{N}-[(1~{S})-1-(4-fluorophenyl)ethyl]-2-[[(2~{R})-2-oxidanylpropanoyl]-(6-phenylpyridin-3-yl)amino]-2-pyridin-3-yl-propanamide
Formula:C30 H29 F N4 O3
SMILES:C[CH](O)C(=O)N(c1ccc(nc1)c2ccccc2)[C](C)(C(=O)N[CH](C)c3ccc(F)cc3)c4cccnc4
InChi:InChI=1S/C30H29FN4O3/c1-20(22-11-13-25(31)14-12-22)34-29(38)30(3,24-10-7-17-32-18-24)35(28(37)21(2)36)26-15-16-27(33-19-26)23-8-5-4-6-9-23/h4-21,36H,1-3H3,(H,34,38)/t20-,21+,30+/m0/s1
Definition date:2024-04-26
Last modified:2025-04-25
Release date:2025-04-30
Identifier:(2~{R})-~{N}-[(1~{S})-1-(4-fluorophenyl)ethyl]-2-[[(2~{R})-2-oxidanylpropanoyl]-(6-phenylpyridin-3-yl)amino]-2-pyridin-3-yl-propanamide
A1L1R
A1L1R
Name:~{N}-(7-methyl-1,8-naphthyridin-2-yl)-2-[[2-[(7-methyl-1,8-naphthyridin-2-yl)amino]-2-oxidanylidene-ethyl]amino]ethanamide
Formula:C22 H21 N7 O2
SMILES:Cc1ccc2ccc(NC(=O)CNCC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1
InChi:InChI=1S/C22H21N7O2/c1-13-3-5-15-7-9-17(28-21(15)24-13)26-19(30)11-23-12-20(31)27-18-10-8-16-6-4-14(2)25-22(16)29-18/h3-10,23H,11-12H2,1-2H3,(H,24,26,28,30)(H,25,27,29,31)
Definition date:2024-05-09
Last modified:2025-04-25
Release date:2025-04-30
Identifier:~{N}-(7-methyl-1,8-naphthyridin-2-yl)-2-[[2-[(7-methyl-1,8-naphthyridin-2-yl)amino]-2-oxidanylidene-ethyl]amino]ethanamide
A1L4V
A1L4V
Name:2-methyl-2-[[4-oxidanyl-2-oxidanylidene-1-(1,3-thiazol-4-ylmethoxy)quinolin-3-yl]carbonylamino]propanoic acid
Formula:C18 H17 N3 O6 S
SMILES:CC(C)(NC(=O)C1=C(O)c2ccccc2N(OCc3cscn3)C1=O)C(O)=O
InChi:InChI=1S/C18H17N3O6S/c1-18(2,17(25)26)20-15(23)13-14(22)11-5-3-4-6-12(11)21(16(13)24)27-7-10-8-28-9-19-10/h3-6,8-9,22H,7H2,1-2H3,(H,20,23)(H,25,26)
Definition date:2024-10-09
Last modified:2025-04-25
Release date:2025-04-30
Identifier:2-methyl-2-[[4-oxidanyl-2-oxidanylidene-1-(1,3-thiazol-4-ylmethoxy)quinolin-3-yl]carbonylamino]propanoic acid

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數據於2025-07-09公開中

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