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A1IPF
A1IPF
Name:(3~{a}~{S},8~{a}~{R})-2-[8,8-bis(chloranyl)-7-propan-2-yl-7$l^{3}-oxa-8$l^{5}-ruthenabicyclo[4.3.0]nona-1(6),2,4-trien-8-yl]-1,3-bis(2,4,6-trimethylphenyl)-3~{a},7,8,8~{a}-tetrahydroimidazo[4,5-d][1,2,7]thiadiazepine 6,6-dioxide
Formula:C33 H44 Cl2 N4 O3 Ru S
SMILES:CC(C)[O+]1c2ccccc2C[Ru]1(Cl)(Cl)C3N([CH]4CN[S](=O)(=O)NC[CH]4N3c5c(C)cc(C)cc5C)c6c(C)cc(C)cc6C
InChi:InChI=1S/C23H31N4O2S.C10H13O.2ClH.Ru/c1-14-7-16(3)22(17(4)8-14)26-13-27(23-18(5)9-15(2)10-19(23)6)21-12-25-30(28,29)24-11-20(21)26
Definition date:2024-09-23
Last modified:2025-05-23
Release date:2025-05-28
Identifier:(3~{a}~{R},8~{a}~{R})-2-[8,8-bis(chloranyl)-7-propan-2-yl-7-oxonia-8$l^{5}-ruthenabicyclo[4.3.0]nona-1(6),2,4-trien-8-yl]-1,3-bis(2,4,6-trimethylphenyl)-3~{a},4,5,7,8,8~{a}-hexahydro-2~{H}-imidazo[4,5-d][1,2,7]thiadiazepine 6,6-dioxide
A1A2F
A1A2F
Name:[(2R,3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
Formula:C13 H18 N4 O
SMILES:OCC1C(C)CCCN1c1ncnc2[NH]ccc12
InChi:InChI=1S/C13H18N4O/c1-9-3-2-6-17(11(9)7-18)13-10-4-5-14-12(10)15-8-16-13/h4-5,8-9,11,18H,2-3,6-7H2,1H3,(H,14,15,16)/t9-,11-/m0/s1
Definition date:2024-08-16
Last modified:2025-05-16
Release date:2025-05-21
Identifier:[(2R,3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
R9D
R9D
Name:methyl 4-fluoro-D-phenylalaninate
Formula:C10 H12 F N O2
SMILES:c1(ccc(cc1)F)CC(N)C(OC)=O
InChi:InChI=1S/C10H12FNO2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3/t9-/m1/s1
Definition date:2020-02-10
Last modified:2025-05-16
Release date:2025-05-21
Identifier:methyl 4-fluoro-D-phenylalaninate
A1EJO
A1EJO
Name:3-[2-[(2~{S})-butan-2-yl]-1,3-benzothiazol-5-yl]-1-~{tert}-butyl-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C20 H24 N6 S
SMILES:CC[CH](C)c1sc2ccc(cc2n1)c3nn(c4ncnc(N)c34)C(C)(C)C
InChi:InChI=1S/C20H24N6S/c1-6-11(2)19-24-13-9-12(7-8-14(13)27-19)16-15-17(21)22-10-23-18(15)26(25-16)20(3,4)5/h7-11H,6H2,1-5H3,(H2,21,22,23)/t11-/m0/s1
Definition date:2025-01-16
Last modified:2025-05-02
Release date:2025-05-07
Identifier:3-[2-[(2~{S})-butan-2-yl]-1,3-benzothiazol-5-yl]-1-~{tert}-butyl-pyrazolo[3,4-d]pyrimidin-4-amine
A1EKY
A1EKY
Name:3-(4-phenoxyphenyl)-1-piperidin-4-yl-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C22 H22 N6 O
SMILES:Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)C5CCNCC5
InChi:InChI=1S/C22H22N6O/c23-21-19-20(15-6-8-18(9-7-15)29-17-4-2-1-3-5-17)27-28(22(19)26-14-25-21)16-10-12-24-13-11-16/h1-9,14,16,24H,10-13H2,(H2,23,25,26)
Synonyms:N-piperidine Ibrutinib
Definition date:2025-01-29
Last modified:2025-05-02
Release date:2025-05-07
Identifier:3-(4-phenoxyphenyl)-1-piperidin-4-yl-pyrazolo[3,4-d]pyrimidin-4-amine
A1IL3
A1IL3
Name:5-(2-propoxyphenyl)-3,4-dihydro-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
Formula:C13 H13 N5 O2
SMILES:CCCOc1ccccc1C2=NC(=O)c3nn[nH]c3N2
InChi:InChI=1S/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18,19)
Definition date:2024-08-20
Last modified:2025-05-02
Release date:2025-05-07
Identifier:5-(2-propoxyphenyl)-3,4-dihydro-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
YC6
YC6
Name:1-(2-deoxy-alpha-D-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione
Formula:C10 H12 N2 O6
SMILES:O=CC1=CN(C(=O)NC1=O)C1CC(O)C(CO)O1
InChi:InChI=1S/C10H12N2O6/c13-3-5-2-12(10(17)11-9(5)16)8-1-6(15)7(4-14)18-8/h2-3,6-8,14-15H,1,4H2,(H,11,16,17)/t6-,7+,8-/m0/s1
Definition date:2023-11-30
Last modified:2025-05-02
Release date:2025-05-07
Identifier:1-(2-deoxy-alpha-D-erythro-pentofuranosyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
WB3
WB3
Name:(2E)-3-[4-({2-[(1-{[4-(methanesulfonyl)phenyl]methyl}piperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl}oxy)-3,5-dimethylphenyl]prop-2-enenitrile
Formula:C31 H32 N6 O3 S
SMILES:Cc1cc(C=CC#N)cc(C)c1Oc1nc(nc2ncccc21)NC1CCN(Cc2ccc(cc2)S(C)(=O)=O)CC1
InChi:InChI=1S/C31H32N6O3S/c1-21-18-24(6-4-14-32)19-22(2)28(21)40-30-27-7-5-15-33-29(27)35-31(36-30)34-25-12-16-37(17-13-25)20-23-8-10-26(11-9-23)41(3,38)39/h4-11,15,18-19,25H,12-13,16-17,20H2,1-3H3,(H,33,34,35,36)/b6-4+
Definition date:2022-05-27
Last modified:2025-05-02
Release date:2025-05-07
Identifier:(2E)-3-[4-({2-[(1-{[4-(methanesulfonyl)phenyl]methyl}piperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl}oxy)-3,5-dimethylphenyl]prop-2-enenitrile
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
A1ENT
A1ENT
Name:~{N}-[4-[4-azanyl-7-methyl-5-[2-(3-methylimidazo[4,5-b]pyridin-6-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
Formula:C25 H20 N8 O
SMILES:Cn1cnc2cc(cnc12)C#Cc3c(n(C)c4ncnc(N)c34)c5ccc(NC(=O)C=C)cc5
InChi:InChI=1S/C25H20N8O/c1-4-20(34)31-17-8-6-16(7-9-17)22-18(21-23(26)28-13-29-25(21)33(22)3)10-5-15-11-19-24(27-12-15)32(2)14-30-19/h4,6-9,11-14H,1H2,2-3H3,(H,31,34)(H2,26,28,29)
Definition date:2025-03-21
Last modified:2025-04-18
Release date:2025-04-23
Identifier:~{N}-[4-[4-azanyl-7-methyl-5-[2-(3-methylimidazo[4,5-b]pyridin-6-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
A1IGZ
A1IGZ
Name:N-(2-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)ethyl)-2-oxo-2,3-dihydrobenzo[d]oxazole-6-carboxamide
Formula:C32 H31 F N8 O5 S2
SMILES:CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCNC(=O)c5ccc6NC(=O)Oc6c5)C7CCN(CC7)[S](C)(=O)=O
InChi:InChI=1S/C32H31FN8O5S2/c1-39(31-36-26(18-47-31)19-3-6-22(33)7-4-19)30-25(11-14-34-29(42)21-5-8-24-27(17-21)46-32(43)37-24)35-28-10-9-23(38-41(28)30)20-12-15-40(16-13-20)48(2,44)45/h3-10,17-18,20H,11-16H2,1-2H3,(H,34,42)(H,37,43)
Synonyms:N-[2-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-oxidanylidene-3H-1,3-benzoxazole-6-carboxamide
Definition date:2024-07-02
Last modified:2025-04-18
Release date:2025-04-23
Identifier:~{N}-[2-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-oxidanylidene-3~{H}-1,3-benzoxazole-6-carboxamide
A1AV9
A1AV9
Name:Targocil-II
Formula:C26 H22 Cl N O6
SMILES:O=C(O)C1CCCN1C(=O)CC1=C(C)c2cc3c(occ3c3ccc(Cl)cc3)c(C)c2OC1=O
InChi:InChI=1S/C26H22ClNO6/c1-13-17-10-19-20(15-5-7-16(27)8-6-15)12-33-23(19)14(2)24(17)34-26(32)18(13)11-22(29)28-9-3-4-21(28)25(30)31/h5-8,10,12,21H,3-4,9,11H2,1-2H3,(H,30,31)/t21-/m1/s1
Synonyms:1-{[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g][1]benzopyran-6-yl]acetyl}-D-proline
Definition date:2024-06-28
Last modified:2025-04-18
Release date:2025-04-23
Identifier:1-{[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g][1]benzopyran-6-yl]acetyl}-D-proline
HLA
HLA
Name:4,6-O-[(1R)-1-carboxyethylidene]-D-galactopyranose
Formula:C9 H14 O8
SMILES:O=C(O)C1(C)OCC2OC(O)C(O)C(O)C2O1
InChi:InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7-,9-/m1/s1
Definition date:2018-07-10
Last modified:2025-04-09
Release date:2019-07-17
Identifier:4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactopyranose
A1AKY
A1AKY
Name:6-hydroxy-2-phenyl[1,3]thiazolo[5,4-d]pyrimidine-5,7(4H,6H)-dione
Formula:C11 H7 N3 O3 S
SMILES:O=C1Nc2sc(nc2C(=O)N1O)c1ccccc1
InChi:InChI=1S/C11H7N3O3S/c15-10-7-9(13-11(16)14(10)17)18-8(12-7)6-4-2-1-3-5-6/h1-5,17H,(H,13,16)
Definition date:2024-04-05
Last modified:2025-04-04
Release date:2025-04-09
Identifier:6-hydroxy-2-phenyl[1,3]thiazolo[5,4-d]pyrimidine-5,7(4H,6H)-dione
A1BGE
A1BGE
Name:5'-deoxy-5'-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}sulfamamido)adenosine
Formula:C20 H31 N9 O6 S2
SMILES:O=C1NC2C(CCCCCNS(=O)(=O)NCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)SCC2N1
InChi:InChI=1S/C20H31N9O6S2/c21-17-14-18(23-8-22-17)29(9-24-14)19-16(31)15(30)11(35-19)6-26-37(33,34)25-5-3-1-2-4-12-13-10(7-36-12)27-20(32)28-13/h8-13,15-16,19,25-26,30-31H,1-7H2,(H2,21,22,23)(H2,27,28,32)/t10-,11+,12-,13-,15+,16+,19+/m0/s1
Definition date:2024-11-10
Last modified:2025-04-04
Release date:2025-04-09
Identifier:5'-deoxy-5'-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}sulfamamido)adenosine
A1BGF
A1BGF
Name:5'-deoxy-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine
Formula:C22 H30 N10 O4 S
SMILES:O=C1NC2C(CCCCCc3cn(CC4OC(n5cnc6c(N)ncnc65)C(O)C4O)nn3)SCC2N1
InChi:InChI=1S/C22H30N10O4S/c23-19-16-20(25-9-24-19)32(10-26-16)21-18(34)17(33)13(36-21)7-31-6-11(29-30-31)4-2-1-3-5-14-15-12(8-37-14)27-22(35)28-15/h6,9-10,12-15,17-18,21,33-34H,1-5,7-8H2,(H2,23,24,25)(H2,27,28,35)/t12-,13+,14-,15-,17+,18+,21+/m0/s1
Definition date:2024-11-10
Last modified:2025-04-04
Release date:2025-04-09
Identifier:5'-deoxy-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine
DCY
DCY
Name:D-CYSTEINE
Formula:C3 H7 N O2 S
SMILES:O=C(O)C(N)CS
InChi:InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1
Definition date:1999-07-08
Last modified:2025-04-03
Identifier:D-cysteine
A1EAD
A1EAD
Name:5-[3-(1-methylcyclopropyl)propyl]-1~{H}-pyrano[2,3-d]pyrimidine-2,4,7-trione
Formula:C14 H16 N2 O4
SMILES:CC1(CCCC2=CC(=O)OC3=C2C(=O)NC(=O)N3)CC1
InChi:InChI=1S/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)
Synonyms:SCH-900271
Definition date:2024-08-06
Last modified:2025-03-28
Release date:2025-04-02
Identifier:5-[3-(1-methylcyclopropyl)propyl]-1~{H}-pyrano[2,3-d]pyrimidine-2,4,7-trione
A1BMD
A1BMD
Name:2-({(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}amino)-3-(2-oxaspiro[3.3]heptan-6-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
Formula:C23 H27 F3 N4 O2
SMILES:FC(F)(F)c1cccc(c1C)C(C)NC1=NC=2CCNCC=2C(=O)N1C1CC2(C1)COC2
InChi:InChI=1S/C23H27F3N4O2/c1-13-16(4-3-5-18(13)23(24,25)26)14(2)28-21-29-19-6-7-27-10-17(19)20(31)30(21)15-8-22(9-15)11-32-12-22/h3-5,14-15,27H,6-12H2,1-2H3,(H,28,29)/t14-/m1/s1
Definition date:2024-12-18
Last modified:2025-03-28
Release date:2025-04-02
Identifier:2-({(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}amino)-3-(2-oxaspiro[3.3]heptan-6-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
A1B1Z
A1B1Z
Name:(3S)-1-[(4R)-5,6-dihydro-4H-cyclopenta[d][1,2,3]thiadiazole-4-carbonyl]piperidine-3-carboxamide
Formula:C12 H16 N4 O2 S
SMILES:NC(=O)C1CCCN(C1)C(=O)C1CCc2snnc21
InChi:InChI=1S/C12H16N4O2S/c13-11(17)7-2-1-5-16(6-7)12(18)8-3-4-9-10(8)14-15-19-9/h7-8H,1-6H2,(H2,13,17)/t7-,8+/m0/s1
Definition date:2025-03-21
Last modified:2025-03-28
Release date:2025-04-02
Identifier:(3S)-1-[(4R)-5,6-dihydro-4H-cyclopenta[d][1,2,3]thiadiazole-4-carbonyl]piperidine-3-carboxamide
A1EEZ
A1EEZ
Name:(2~{R},3~{R},4~{S},5~{R})-2-acetamido-3,4,5,6-tetrakis(oxidanyl)hexanoic acid
Formula:C8 H15 N O7
SMILES:CC(=O)N[CH]([CH](O)[CH](O)[CH](O)CO)C(O)=O
InChi:InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/t4-,5?,6+,7+/m0/s1
Synonyms:2-(acetylamino)-2-deoxy-D-gluconic acid
Definition date:2024-11-01
Last modified:2025-03-14
Release date:2025-03-19
Identifier:(2~{R},3~{R},4~{S},5~{R})-2-acetamido-3,4,5,6-tetrakis(oxidanyl)hexanoic acid
CCJ
CCJ
Name:Carboxymthylated D- Cysteine
Formula:C5 H9 N O4 S
SMILES:N[CH](CSCC(O)=O)C(O)=O
InChi:InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
Definition date:2017-06-01
Last modified:2025-03-14
Release date:2025-03-19
Identifier:(2~{S})-2-azanyl-3-(2-hydroxy-2-oxoethylsulfanyl)propanoic acid
A1ISV
A1ISV
Name:4-quinolin-8-yl-1H-pyrazolo[3,4-d]pyrimidin-6-amine
Formula:C14 H10 N6
SMILES:Nc1nc2[nH]ncc2c(n1)c3cccc4cccnc34
InChi:InChI=1S/C14H10N6/c15-14-18-12(10-7-17-20-13(10)19-14)9-5-1-3-8-4-2-6-16-11(8)9/h1-7H,(H3,15,17,18,19,20)
Definition date:2024-10-28
Last modified:2025-03-07
Release date:2025-03-12
Identifier:4-quinolin-8-yl-1~{H}-pyrazolo[3,4-d]pyrimidin-6-amine
A1BCU
A1BCU
Name:(2R,3R,4R)-3,4-dihydroxy-5-oxooxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
Formula:C14 H20 N2 O16 P2
SMILES:O=C1C=CN(C(=O)N1)C1OC(COP(=O)(O)OP(=O)(O)OC2OCC(=O)C(O)C2O)C(O)C1O
InChi:InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t6-,8+,9-,10-,11-,12-,13-/m1/s1
Synonyms:Uridine-diphosphate-4-keto-D-xylose
Definition date:2024-10-06
Last modified:2025-02-28
Release date:2025-03-05
Identifier:(2R,3R,4R)-3,4-dihydroxy-5-oxooxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
WKO
WKO
Name:2-O-acetyl-beta-D-xylopyranose
Formula:C7 H12 O6
SMILES:OC1OCC(O)C(O)C1OC(C)=O
InChi:InChI=1S/C7H12O6/c1-3(8)13-6-5(10)4(9)2-12-7(6)11/h4-7,9-11H,2H2,1H3/t4-,5+,6-,7-/m1/s1
Definition date:2023-10-06
Last modified:2025-02-24
Release date:2025-02-24
Identifier:2-O-acetyl-beta-D-xylopyranose

238582

数据于2025-07-09公开中

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