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A1ADZ
A1ADZ
Name:(2S)-2-amino-3-(2-methoxyphenyl)propan-1-ol
Formula:C10 H13 N O3
SMILES:COc1ccccc1CC(N)C(=O)O
InChi:InChI=1S/C10H13NO3/c1-14-9-5-3-2-4-7(9)6-8(11)10(12)13/h2-5,8H,6,11H2,1H3,(H,12,13)/t8-/m0/s1
Definition date:2024-01-29
Last modified:2024-03-08
Release date:2024-03-13
Identifier:2-methoxy-L-phenylalanine
A1D6J
A1D6J
Name:2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-one
Formula:C25 H27 N5 O2
SMILES:C[CH](n1c2cc(ncc2nc1C3=NN(C)C(=O)C(=C3)C)C4CCOCC4)c5ccccc5
InChi:InChI=1S/C25H27N5O2/c1-16-13-21(28-29(3)25(16)31)24-27-22-15-26-20(19-9-11-32-12-10-19)14-23(22)30(24)17(2)18-7-5-4-6-8-18/h4-8,13-15,17,19H,9-12H2,1-3H3/t17-/m0/s1
Synonyms:BRD4 Inhibitor-10
Definition date:2024-03-01
Last modified:2024-03-08
Release date:2024-03-13
Identifier:2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-one
A1H3G
A1H3G
Name:2'-DEOXYADENOSINE-5'-MONOPHOSPHATE (protonated at N1)
Formula:C10 H15 N5 O6 P
SMILES:Nc1[nH+]cnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
InChi:InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p+1/t5-,6+,7+/m0/s1
Definition date:2024-02-05
Last modified:2024-03-08
Release date:2024-03-13
Identifier:[(2~{R},3~{S},5~{R})-5-(6-azanylpurin-1-ium-9-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
MIQ
MIQ
Name:2-[(3S)-2,6-dioxopiperidin-3-yl]-5-(morpholin-4-yl)-1H-isoindole-1,3(2H)-dione
Formula:C17 H17 N3 O5
SMILES:O=C1NC(=O)CCC1N1C(=O)c2cc(ccc2C1=O)N1CCOCC1
InChi:InChI=1S/C17H17N3O5/c21-14-4-3-13(15(22)18-14)20-16(23)11-2-1-10(9-12(11)17(20)24)19-5-7-25-8-6-19/h1-2,9,13H,3-8H2,(H,18,21,22)/t13-/m0/s1
Definition date:2023-08-15
Last modified:2024-03-08
Release date:2024-03-13
Identifier:2-[(3S)-2,6-dioxopiperidin-3-yl]-5-(morpholin-4-yl)-1H-isoindole-1,3(2H)-dione
9YP
9YP
Name:{[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid
Formula:C12 H21 N5 O9 P2
SMILES:O=P(O)(O)CCOCC(COCP(=O)(O)O)Cn1cnc2c1N=C(N)NC2=O
InChi:InChI=1S/C12H21N5O9P2/c13-12-15-10-9(11(18)16-12)14-6-17(10)3-8(5-26-7-28(22,23)24)4-25-1-2-27(19,20)21/h6,8H,1-5,7H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m1/s1
Definition date:2017-06-27
Last modified:2024-03-02
Release date:2017-08-30
Identifier:{[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid
WYC
WYC
Name:2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]ethanoylamino]-5-chloranyl-benzoic acid
Formula:C18 H12 Cl F6 N O3 S
SMILES:OC(=O)c1cc(Cl)ccc1NC(=O)CSCc2cc(cc(c2)C(F)(F)F)C(F)(F)F
InChi:InChI=1S/C18H12ClF6NO3S/c19-12-1-2-14(13(6-12)16(28)29)26-15(27)8-30-7-9-3-10(17(20,21)22)5-11(4-9)18(23,24)25/h1-6H,7-8H2,(H,26,27)(H,28,29)
Definition date:2023-05-23
Last modified:2024-03-01
Release date:2024-03-06
Identifier:2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]ethanoylamino]-5-chloranyl-benzoic acid
O66
O66
Name:3-[(4~{R})-5-oxidanylidene-1,4-dihydroimidazol-4-yl]propanoic acid
Formula:C6 H8 N2 O3
SMILES:OC(=O)CC[CH]1N=CNC1=O
InChi:InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/t4-/m1/s1
Synonyms:Imidazol-4-one-5-propionic acid
Definition date:2023-08-22
Last modified:2024-03-01
Release date:2024-03-06
Identifier:3-[(4~{R})-5-oxidanylidene-1,4-dihydroimidazol-4-yl]propanoic acid
P1U
P1U
Name:5-(4-chlorophenyl)furan-2-carboxylic acid
Formula:C11 H7 Cl O3
SMILES:OC(=O)c1ccc(o1)c1ccc(Cl)cc1
InChi:InChI=1S/C11H7ClO3/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
Definition date:2022-05-23
Last modified:2024-03-01
Release date:2024-03-06
Identifier:5-(4-chlorophenyl)furan-2-carboxylic acid
XG7
XG7
Name:3-azanyl-N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)benzamide
Formula:C18 H18 N4 O2
SMILES:CN1N(C(=O)C(=C1C)NC(=O)c2cccc(N)c2)c3ccccc3
InChi:InChI=1S/C18H18N4O2/c1-12-16(20-17(23)13-7-6-8-14(19)11-13)18(24)22(21(12)2)15-9-4-3-5-10-15/h3-11H,19H2,1-2H3,(H,20,23)
Synonyms:3-amino-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzamide
Definition date:2023-11-01
Last modified:2024-03-01
Release date:2024-03-06
Identifier:3-azanyl-~{N}-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)benzamide
V70
V70
Name:ruthenium polypyridyl complex (delta enantiomer)
Formula:C38 H24 N6 Ru
SMILES:[N-]1c2c([N-][Ru]134([n+]5cccc6ccc7ccc[n+]3c7c56)[n+]8cccc9ccc%10ccc[n+]4c%10c89)c%11ccccc%11c%12ccccc2%12
InChi:InChI=1S/C14H8N2.2C12H8N2.Ru/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16
Definition date:2023-02-23
Last modified:2024-03-01
Release date:2024-03-06
UR9
UR9
Name:(E)-4-methoxy-4-oxidanylidene-but-2-enoic acid
Formula:C5 H6 O4
SMILES:COC(=O)C=CC(O)=O
InChi:InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+
Synonyms:Monomethyl fumarate
Definition date:2023-06-18
Last modified:2024-03-01
Release date:2024-03-06
Identifier:(~{E})-4-methoxy-4-oxidanylidene-but-2-enoic acid
V7F
V7F
Name:ruthenium polypyridyl complex (lambda enantiomer)
Formula:C38 H24 N6 Ru
SMILES:[N-]1c2c([N-][Ru]134([n+]5cccc6ccc7ccc[n+]3c7c56)[n+]8cccc9ccc%10ccc[n+]4c%10c89)c%11ccccc%11c%12ccccc2%12
InChi:InChI=1S/C14H8N2.2C12H8N2.Ru/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16
Definition date:2023-02-23
Last modified:2024-03-01
Release date:2024-03-06
X1Q
X1Q
Name:~{N}-[[1-[(~{E})-2-(2-methyl-3-phenyl-phenyl)ethenyl]-1,2,3,4-tetrazol-5-yl]methyl]ethanamine
Formula:C19 H21 N5
SMILES:CCNCc1nnnn1C=Cc2cccc(c2C)c3ccccc3
InChi:InChI=1S/C19H21N5/c1-3-20-14-19-21-22-23-24(19)13-12-16-10-7-11-18(15(16)2)17-8-5-4-6-9-17/h4-13,20H,3,14H2,1-2H3/b13-12+
Definition date:2023-05-30
Last modified:2024-03-01
Release date:2024-03-06
Identifier:~{N}-[[1-[(~{E})-2-(2-methyl-3-phenyl-phenyl)ethenyl]-1,2,3,4-tetrazol-5-yl]methyl]ethanamine
YW0
YW0
Name:methyl 2-formyl-2-[4-(undec-10-ynamido)phenyl]hydrazine-1-carboxylate
Formula:C20 H27 N3 O4
SMILES:C#CCCCCCCCCC(=O)Nc1ccc(cc1)N(NC(=O)OC)C=O
InChi:InChI=1S/C20H27N3O4/c1-3-4-5-6-7-8-9-10-11-19(25)21-17-12-14-18(15-13-17)23(16-24)22-20(26)27-2/h1,12-16H,4-11H2,2H3,(H,21,25)(H,22,26)
Definition date:2023-06-22
Last modified:2024-03-01
Release date:2024-03-06
Identifier:methyl 2-formyl-2-[4-(undec-10-ynamido)phenyl]hydrazine-1-carboxylate
YWQ
YWQ
Name:uridine 5'-heptaphosphate
Formula:C9 H19 N2 O27 P7
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O
InChi:InChI=1S/C9H19N2O27P7/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(32-8)3-31-40(19,20)34-42(23,24)36-44(27,28)38-45(29,30)37-43(25,26)35-41(21,22)33-39(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,10,12,15)(H2,16,17,18)/t4-,6+,7+,8-/m0/s1
Definition date:2023-03-02
Last modified:2024-03-01
Release date:2024-03-06
Identifier:1-{5-O-[(R)-hydroxy{[(R)-hydroxy{[(R)-hydroxy{[(R)-hydroxy{[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]-beta-L-lyxofuranosyl}pyrimidine-2,4(1H,3H)-dione
YIJ
YIJ
Name:(1R)-1-[(5aR,7aR,9R,11aS,11bS,12R,13aR)-9,12-dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl benzoate
Formula:C31 H39 N O6
SMILES:CC(OC(=O)c1ccccc1)C1=CCC23OCCN(C)CC13CC(O)C13OC4(O)CC(CC=C12)C3(C)CC4
InChi:InChI=1S/C31H39NO6/c1-20(37-26(34)21-7-5-4-6-8-21)23-11-12-30-24-10-9-22-17-29(35)14-13-27(22,2)31(24,38-29)25(33)18-28(23,30)19-32(3)15-16-36-30/h4-8,10-11,20,22,25,33,35H,9,12-19H2,1-3H3/t20-,22-,25-,27+,28+,29-,30+,31+/m1/s1
Definition date:2023-06-19
Last modified:2024-03-01
Release date:2024-03-06
Identifier:(1R)-1-[(5aR,7aR,9R,11aS,11bS,12R,13aR)-9,12-dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl benzoate
XJR
XJR
Name:N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(4-methoxyphenoxy)acetamide
Formula:C20 H21 N3 O4
SMILES:COc1ccc(OCC(=O)NC2=C(C)N(C)N(C2=O)c3ccccc3)cc1
InChi:InChI=1S/C20H21N3O4/c1-14-19(20(25)23(22(14)2)15-7-5-4-6-8-15)21-18(24)13-27-17-11-9-16(26-3)10-12-17/h4-12H,13H2,1-3H3,(H,21,24)
Synonyms:N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-2-(4-methoxyphenoxy)ethanamide
Definition date:2023-11-03
Last modified:2024-03-01
Release date:2024-03-06
Identifier:~{N}-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-2-(4-methoxyphenoxy)ethanamide
NWF
NWF
Name:5-chloranyl-~{N}-[[(9~{S},15~{R})-8,14,17-tris(oxidanylidene)-3,20-dithia-7,13,16-triazatetracyclo[20.2.2.1^{5,7}.1^{9,13}]octacosa-1(25),22(26),23-trien-15-yl]methyl]thiophene-2-carboxamide
Formula:C29 H35 Cl N4 O4 S3
SMILES:Clc1sc(cc1)C(=O)NC[CH]2NC(=O)CCSCc3ccc(CSCC4CN(C4)C(=O)[CH]5CCC[N](C5)C2=O)cc3
InChi:InChI=1S/C29H35ClN4O4S3/c30-25-8-7-24(41-25)27(36)31-12-23-29(38)33-10-1-2-22(15-33)28(37)34-13-21(14-34)18-40-17-20-5-3-19(4-6-20)16-39-11-9-26(35)32-23/h3-8,21-23H,1-2,9-18H2,(H,31,36)(H,32,35)/t22-,23+/m0/s1
Definition date:2022-08-24
Last modified:2024-03-01
Release date:2024-03-06
Identifier:5-chloranyl-~{N}-[[(9~{S},15~{R})-8,14,17-tris(oxidanylidene)-3,20-dithia-7,13,16-triazatetracyclo[20.2.2.1^{5,7}.1^{9,13}]octacosa-1(25),22(26),23-trien-15-yl]methyl]thiophene-2-carboxamide
XKQ
XKQ
Name:methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
Formula:C24 H40 F2 N4 O6
SMILES:CNC(=O)C(O)C(CCC(C)(F)F)NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)OC)C(C)(C)C
InChi:InChI=1S/C24H40F2N4O6/c1-23(2,3)18(29-22(35)36-6)21(34)30-12-13-8-7-9-14(13)16(30)19(32)28-15(10-11-24(4,25)26)17(31)20(33)27-5/h13-18,31H,7-12H2,1-6H3,(H,27,33)(H,28,32)(H,29,35)/t13-,14-,15-,16-,17+,18+/m0/s1
Definition date:2023-11-03
Last modified:2024-03-01
Release date:2024-03-06
Identifier:methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate (non-preferred name)
Q1L
Q1L
Name: (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
Formula:C24 H20 F3 N7 O4 S
SMILES:Cc1sc2cc(ccc2n1)n3ncnc3[CH]4O[CH](CO)[CH](O)[CH]([CH]4O)n5cc(nn5)c6cc(F)c(F)c(F)c6
InChi:InChI=1S/C24H20F3N7O4S/c1-10-30-15-3-2-12(6-18(15)39-10)34-24(28-9-29-34)23-22(37)20(21(36)17(8-35)38-23)33-7-16(31-32-33)11-4-13(25)19(27)14(26)5-11/h2-7,9,17,20-23,35-37H,8H2,1H3/t17-,20+,21+,22-,23-/m1/s1
Definition date:2023-03-10
Last modified:2024-03-01
Release date:2024-03-06
Identifier:(2~{R},3~{R},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
VCI
VCI
Name:~{N}-[4-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide
Formula:C16 H17 N5 O2 S
SMILES:C[S](=O)(=O)Nc1ccc(cc1)c2nc(N)nc(N)c2C#CC3CC3
InChi:InChI=1S/C16H17N5O2S/c1-24(22,23)21-12-7-5-11(6-8-12)14-13(9-4-10-2-3-10)15(17)20-16(18)19-14/h5-8,10,21H,2-3H2,1H3,(H4,17,18,19,20)
Definition date:2023-03-01
Last modified:2024-03-01
Release date:2024-03-06
Identifier:~{N}-[4-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide
Y53
Y53
Name:5-(1~{H}-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol
Formula:C22 H27 N5 O2
SMILES:CC1(C)CC(CC(C)(C)N1)Oc2ccc(nn2)c3ccc(cc3O)c4c[nH]nc4
InChi:InChI=1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24)
Definition date:2023-11-21
Last modified:2024-03-01
Release date:2024-03-06
Identifier:5-(1~{H}-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol
X83
X83
Name:methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
Formula:C24 H41 F N4 O6
SMILES:CNC(=O)C(O)C(CCC(C)F)NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)OC)C(C)(C)C
InChi:InChI=1S/C24H41FN4O6/c1-13(25)10-11-16(18(30)21(32)26-5)27-20(31)17-15-9-7-8-14(15)12-29(17)22(33)19(24(2,3)4)28-23(34)35-6/h13-19,30H,7-12H2,1-6H3,(H,26,32)(H,27,31)(H,28,34)/t13-,14+,15+,16+,17+,18-,19-/m1/s1
Definition date:2023-10-24
Last modified:2024-03-01
Release date:2024-03-06
Identifier:methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate (non-preferred name)
Y59
Y59
Name:7-(4,7-diazaspiro[2.5]octan-7-yl)-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1~{H}-pyrido[1,2-a]pyrimidin-4-one
Formula:C22 H24 N7 O
SMILES:Cc1cn2nc(cc(C)c2n1)C3=CC(=O)[n]4cc(ccc4N3)N5CCNC6(CC6)C5
InChi:InChI=1S/C22H24N7O/c1-14-9-18(26-29-11-15(2)24-21(14)29)17-10-20(30)28-12-16(3-4-19(28)25-17)27-8-7-23-22(13-27)5-6-22/h3-4,9-12,23H,5-8,13H2,1-2H3,(H,25,30)
Definition date:2023-11-21
Last modified:2024-03-01
Release date:2024-03-06
Identifier:7-(4,7-diazaspiro[2.5]octan-7-yl)-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1~{H}-pyrido[1,2-a]pyrimidin-4-one
VDT
VDT
Name:5-(2-cyclopropylethynyl)-6-(2-methoxyphenyl)pyrimidine-2,4-diamine
Formula:C16 H16 N4 O
SMILES:COc1ccccc1c2nc(N)nc(N)c2C#CC3CC3
InChi:InChI=1S/C16H16N4O/c1-21-13-5-3-2-4-11(13)14-12(9-8-10-6-7-10)15(17)20-16(18)19-14/h2-5,10H,6-7H2,1H3,(H4,17,18,19,20)
Definition date:2023-03-01
Last modified:2024-03-01
Release date:2024-03-06
Identifier:5-(2-cyclopropylethynyl)-6-(2-methoxyphenyl)pyrimidine-2,4-diamine

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數據於2024-08-07公開中

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