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WQ2
WQ2
Name:(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide
Formula:C24 H22 F3 N5 O2
SMILES:FC(F)(F)c1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3nc(C)nc(N)c32)c(C)c1
InChi:InChI=1S/C24H22F3N5O2/c1-12-9-16(31-23(34)20(33)14-5-4-6-15(10-14)24(25,26)27)7-8-17(12)18-11-32(3)22-19(18)21(28)29-13(2)30-22/h4-11,20,33H,1-3H3,(H,31,34)(H2,28,29,30)/t20-/m1/s1
Definition date:2022-10-11
Last modified:2022-11-25
Release date:2022-11-30
Identifier:(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide
XBH
XBH
Name:~{N}-[[2-(4-cyclopropylphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
Formula:C19 H16 F3 N3 S
SMILES:FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(cc3)C4CC4)ccn1
InChi:InChI=1S/C19H16F3N3S/c20-19(21,22)17-9-15(7-8-23-17)24-10-16-11-25-18(26-16)14-5-3-13(4-6-14)12-1-2-12/h3-9,11-12H,1-2,10H2,(H,23,24)
Definition date:2021-11-22
Last modified:2022-11-25
Release date:2022-11-30
Identifier:~{N}-[[2-(4-cyclopropylphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
WE9
WE9
Name:8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
Formula:C18 H19 Cl N4 O
SMILES:Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CC[N+]([O-])(C)CC1
InChi:InChI=1S/C18H19ClN4O/c1-23(24)10-8-22(9-11-23)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
Definition date:2022-09-02
Last modified:2022-11-25
Release date:2022-11-30
Identifier:8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
G2W
G2W
Name:3-[[4-[3-(4-fluoranyl-2-methyl-phenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-~{N}-methyl-benzamide
Formula:C22 H22 F N5 O2
SMILES:CNC(=O)c1cccc(Nc2nccc(n2)N3CC(C3)Oc4ccc(F)cc4C)c1
InChi:InChI=1S/C22H22FN5O2/c1-14-10-16(23)6-7-19(14)30-18-12-28(13-18)20-8-9-25-22(27-20)26-17-5-3-4-15(11-17)21(29)24-2/h3-11,18H,12-13H2,1-2H3,(H,24,29)(H,25,26,27)
Definition date:2022-05-03
Last modified:2022-11-25
Release date:2022-11-30
Identifier:3-[[4-[3-(4-fluoranyl-2-methyl-phenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-~{N}-methyl-benzamide
G4I
G4I
Name:(1~{Z})-~{N}-[2-methyl-3-[(~{E})-[6-[4-[[4-(trifluoromethyloxy)phenyl]methoxy]piperidin-1-yl]-1~{H}-1,3,5-triazin-2-ylidene]amino]phenyl]ethanimidic acid
Formula:C25 H27 F3 N6 O3
SMILES:CC(O)=Nc1cccc(N=C2NC(=NC=N2)N3CCC(CC3)OCc4ccc(OC(F)(F)F)cc4)c1C
InChi:InChI=1S/C25H27F3N6O3/c1-16-21(31-17(2)35)4-3-5-22(16)32-23-29-15-30-24(33-23)34-12-10-19(11-13-34)36-14-18-6-8-20(9-7-18)37-25(26,27)28/h3-9,15,19H,10-14H2,1-2H3,(H,31,35)(H,29,30,32,33)
Definition date:2022-05-03
Last modified:2022-11-25
Release date:2022-11-30
Identifier:(1~{Z})-~{N}-[2-methyl-3-[(~{E})-[6-[4-[[4-(trifluoromethyloxy)phenyl]methoxy]piperidin-1-yl]-1~{H}-1,3,5-triazin-2-ylidene]amino]phenyl]ethanimidic acid
9W9
9W9
Name:3-oxidanylbenzenecarbonitrile
Formula:C7 H5 N O
SMILES:Oc1cccc(c1)C#N
InChi:InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H
Synonyms:Darunavir
Definition date:2021-11-22
Last modified:2022-11-25
Release date:2022-11-30
Identifier:3-oxidanylbenzenecarbonitrile
A7X
A7X
Name:4-[(E)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid
Formula:C17 H14 N2 O3
SMILES:CN1C(=O)C(=Cc2ccc(cc2)C(O)=O)c3ccc(N)cc13
InChi:InChI=1S/C17H14N2O3/c1-19-15-9-12(18)6-7-13(15)14(16(19)20)8-10-2-4-11(5-3-10)17(21)22/h2-9H,18H2,1H3,(H,21,22)/b14-8+
Synonyms:(E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid
Definition date:2021-11-25
Last modified:2022-11-25
Release date:2022-11-30
Identifier:4-[(~{E})-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid
KV0
KV0
Name:4-(3-fluoranylpyrrol-1-yl)-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid
Formula:C11 H6 F I2 N O3
SMILES:OC(=O)c1cc(I)c(n2ccc(F)c2)c(I)c1O
InChi:InChI=1S/C11H6FI2NO3/c12-5-1-2-15(4-5)9-7(13)3-6(11(17)18)10(16)8(9)14/h1-4,16H,(H,17,18)
Definition date:2022-06-07
Last modified:2022-11-25
Release date:2022-11-30
Identifier:4-(3-fluoranylpyrrol-1-yl)-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid
KVA
KVA
Name:4-[3,4-bis(fluoranyl)pyrrol-1-yl]-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid
Formula:C11 H5 F2 I2 N O3
SMILES:OC(=O)c1cc(I)c(n2cc(F)c(F)c2)c(I)c1O
InChi:InChI=1S/C11H5F2I2NO3/c12-5-2-16(3-6(5)13)9-7(14)1-4(11(18)19)10(17)8(9)15/h1-3,17H,(H,18,19)
Definition date:2022-06-07
Last modified:2022-11-25
Release date:2022-11-30
Identifier:4-[3,4-bis(fluoranyl)pyrrol-1-yl]-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid
G2E
G2E
Name:(7~{R})-1'-pentylspiro[6~{H}-furo[3,2-f][1,3]benzodioxole-7,3'-indole]-2'-one
Formula:C21 H21 N O4
SMILES:CCCCCN1C(=O)[C]2(COc3cc4OCOc4cc23)c5ccccc15
InChi:InChI=1S/C21H21NO4/c1-2-3-6-9-22-16-8-5-4-7-14(16)21(20(22)23)12-24-17-11-19-18(10-15(17)21)25-13-26-19/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3/t21-/m1/s1
Definition date:2022-05-03
Last modified:2022-11-25
Release date:2022-11-30
Identifier:(7~{R})-1'-pentylspiro[6~{H}-furo[3,2-f][1,3]benzodioxole-7,3'-indole]-2'-one
554
554
Name:(2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]azetidine-2-carboxylic acid
Formula:C12 H20 N2 O7
SMILES:O[CH](CCN[CH](CCN1CC[CH]1C(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1
Definition date:2022-02-02
Last modified:2022-11-25
Release date:2022-11-30
Identifier:(2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]azetidine-2-carboxylic acid
5ZS
5ZS
Name:(2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]pyrrolidine-2-carboxylic acid
Formula:C13 H22 N2 O7
SMILES:O[CH](CCN[CH](CCN1CCC[CH]1C(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C13H22N2O7/c16-10(13(21)22)3-5-14-8(11(17)18)4-7-15-6-1-2-9(15)12(19)20/h8-10,14,16H,1-7H2,(H,17,18)(H,19,20)(H,21,22)/t8-,9-,10-/m0/s1
Definition date:2022-02-08
Last modified:2022-11-25
Release date:2022-11-30
Identifier:(2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]pyrrolidine-2-carboxylic acid
EIX
EIX
Name:[(2R,3S,5S)-5-[(4R,5R)-6-azanyl-5-fluoranyl-5-methyl-2-oxidanylidene-4-sulfanyl-4H-pyrimidin-3-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Formula:C10 H17 F N3 O7 P S
SMILES:C[C]1(F)[CH](S)N([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N
InChi:InChI=1S/C10H17FN3O7PS/c1-10(11)7(12)13-9(16)14(8(10)23)6-2-4(15)5(21-6)3-20-22(17,18)19/h4-6,8,15,23H,2-3H2,1H3,(H2,12,13,16)(H2,17,18,19)/t4-,5+,6-,8+,10+/m0/s1
Definition date:2022-04-20
Last modified:2022-11-25
Release date:2022-11-30
Identifier:[(2~{R},3~{S},5~{S})-5-[(4~{R},5~{R})-6-azanyl-5-fluoranyl-5-methyl-2-oxidanylidene-4-sulfanyl-4~{H}-pyrimidin-3-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
E0X
E0X
Name:~{N}-[4-(2-azanyl-3-chloranyl-pyridin-4-yl)oxy-3-fluoranyl-phenyl]-5-(4-fluorophenyl)-4-oxidanylidene-1~{H}-pyridine-3-carboxamide
Formula:C23 H15 Cl F2 N4 O3
SMILES:Nc1nccc(Oc2ccc(NC(=O)C3=CNC=C(C3=O)c4ccc(F)cc4)cc2F)c1Cl
InChi:InChI=1S/C23H15ClF2N4O3/c24-20-19(7-8-29-22(20)27)33-18-6-5-14(9-17(18)26)30-23(32)16-11-28-10-15(21(16)31)12-1-3-13(25)4-2-12/h1-11H,(H2,27,29)(H,28,31)(H,30,32)
Definition date:2022-04-16
Last modified:2022-11-25
Release date:2022-11-30
Identifier:~{N}-[4-(2-azanyl-3-chloranyl-pyridin-4-yl)oxy-3-fluoranyl-phenyl]-5-(4-fluorophenyl)-4-oxidanylidene-1~{H}-pyridine-3-carboxamide
P0U
P0U
Name:(1~{R})-7,8-dimethoxy-1,3-dimethyl-1~{H}-3-benzazepin-2-one
Formula:C14 H17 N O3
SMILES:COc1cc2C=CN(C)C(=O)[CH](C)c2cc1OC
InChi:InChI=1S/C14H17NO3/c1-9-11-8-13(18-4)12(17-3)7-10(11)5-6-15(2)14(9)16/h5-9H,1-4H3/t9-/m1/s1
Definition date:2022-09-29
Last modified:2022-11-25
Release date:2022-11-30
Identifier:(1~{R})-7,8-dimethoxy-1,3-dimethyl-1~{H}-3-benzazepin-2-one
P3R
P3R
Name:(5~{R})-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1~{H}-3-benzazepin-4-one
Formula:C14 H19 N O3
SMILES:COc1cc2CCN(C)C(=O)[CH](C)c2cc1OC
InChi:InChI=1S/C14H19NO3/c1-9-11-8-13(18-4)12(17-3)7-10(11)5-6-15(2)14(9)16/h7-9H,5-6H2,1-4H3/t9-/m1/s1
Definition date:2022-09-30
Last modified:2022-11-25
Release date:2022-11-30
Identifier:(5~{R})-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1~{H}-3-benzazepin-4-one
AI0
AI0
Name:1-(8-oxidanylquinolin-2-yl)-N-(phenylmethyl)methanimine oxide
Formula:C17 H14 N2 O2
SMILES:Oc1cccc2ccc(C=[N+]([O-])Cc3ccccc3)nc12
InChi:InChI=1S/C17H14N2O2/c20-16-8-4-7-14-9-10-15(18-17(14)16)12-19(21)11-13-5-2-1-3-6-13/h1-10,12,20H,11H2/b19-12-
Synonyms:(Z)-N-benzyl-1-(8-hydroxyquinolin-2-yl)methanimine oxide
Definition date:2021-11-26
Last modified:2022-11-25
Release date:2022-11-30
Identifier:1-(8-oxidanylquinolin-2-yl)-~{N}-(phenylmethyl)methanimine oxide
AI6
AI6
Name:N-tert-butyl-1-[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanimine oxide
Formula:C24 H32 N4 O2
SMILES:CC(C)(C)[N+]([O-])=Cc1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1
InChi:InChI=1S/C24H32N4O2/c1-5-12-26-14-16-27(17-15-26)13-7-18-30-22-9-6-8-20-10-11-21(25-23(20)22)19-28(29)24(2,3)4/h1,6,8-11,19H,7,12-18H2,2-4H3/b28-19-
Synonyms:(Z)-N-tert-butyl-1-(8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinolin-2-yl)methanimine oxide
Definition date:2021-11-26
Last modified:2022-11-25
Release date:2022-11-30
Identifier:~{N}-~{tert}-butyl-1-[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanimine oxide
AQI
AQI
Name:(3-fluoranyl-5-oxidanyl-phenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone
Formula:C13 H8 F N O6
SMILES:Oc1cc(F)cc(c1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O
InChi:InChI=1S/C13H8FNO6/c14-8-1-6(2-9(16)5-8)12(18)7-3-10(15(20)21)13(19)11(17)4-7/h1-5,16-17,19H
Synonyms:(3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone
Definition date:2021-11-30
Last modified:2022-11-25
Release date:2022-11-30
Identifier:(3-fluoranyl-5-oxidanyl-phenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone
P4M
P4M
Name:7,8-dimethoxy-3-methyl-1~{H}-3-benzazepin-2-one
Formula:C13 H15 N O3
SMILES:COc1cc2CC(=O)N(C)C=Cc2cc1OC
InChi:InChI=1S/C13H15NO3/c1-14-5-4-9-6-11(16-2)12(17-3)7-10(9)8-13(14)15/h4-7H,8H2,1-3H3
Synonyms:7,8-dimethoxy-3-methyl-1,3-dihydro-2H-benzo[d]azepin-2-one
Definition date:2022-09-30
Last modified:2022-11-25
Release date:2022-11-30
Identifier:7,8-dimethoxy-3-methyl-1~{H}-3-benzazepin-2-one
P4X
P4X
Name:(1~{R})-7-[(1~{R})-1,2-bis(oxidanyl)ethyl]-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1~{H}-3-benzazepin-2-one
Formula:C18 H21 N3 O3
SMILES:C[CH]1C(=O)N(C)C=C(c2cnn(C)c2)c3cc(ccc13)[CH](O)CO
InChi:InChI=1S/C18H21N3O3/c1-11-14-5-4-12(17(23)10-22)6-15(14)16(9-20(2)18(11)24)13-7-19-21(3)8-13/h4-9,11,17,22-23H,10H2,1-3H3/t11-,17+/m1/s1
Definition date:2022-09-30
Last modified:2022-11-25
Release date:2022-11-30
Identifier:(1~{R})-7-[(1~{R})-1,2-bis(oxidanyl)ethyl]-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1~{H}-3-benzazepin-2-one
JKR
JKR
Name:3-[5-[3-bis(oxidanyl)phosphanyloxypropoxy]naphthalen-1-yl]oxypropyl 3-(5-oxidanylnaphthalen-1-yl)oxypropyl hydrogen phosphate
Formula:C29 H34 O11 P2
SMILES:OP(O)OCCCOc1cccc2c(OCCCO[P](O)(=O)OCCCOc3cccc4c(O)cccc34)cccc12
InChi:InChI=1S/C29H34O11P2/c30-26-12-1-9-23-22(26)8-2-13-27(23)36-17-6-20-39-42(33,34)40-21-7-18-37-29-15-4-10-24-25(29)11-3-14-28(24)35-16-5-19-38-41(31)32/h1-4,8-15,30-32H,5-7,16-21H2,(H,33,34)
Definition date:2022-05-04
Last modified:2022-11-25
Release date:2022-11-30
Identifier:3-[5-[3-bis(oxidanyl)phosphanyloxypropoxy]naphthalen-1-yl]oxypropyl 3-(5-oxidanylnaphthalen-1-yl)oxypropyl hydrogen phosphate
JL0
JL0
Name:3-[13-methyl-5,7,12,14-tetrakis(oxidanylidene)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl 3-[5,7,12,14-tetrakis(oxidanylidene)-13-(3-oxidanylpropyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]propyl hydrogen phosphate
Formula:C43 H43 N4 O21 P3
SMILES:OCCCO[P](O)(=O)OCCCN1C(=O)c2ccc3C(=O)N(CCCO[P](O)(=O)OCCCN4C(=O)c5ccc6C(=O)N(CCCO[P](O)(O)=O)C(=O)c7ccc(C4=O)c5c67)C(=O)c8ccc(C1=O)c2c38
InChi:InChI=1S/C43H43N4O21P3/c48-18-5-23-68-71(62,63)67-22-4-17-47-42(55)30-12-10-28-34-29(11-13-31(35(30)34)43(47)56)41(54)46(40(28)53)16-3-21-66-70(60,61)65-20-2-15-45-38(51)26-8-6-24-32-25(7-9-27(33(26)32)39(45)52)37(50)44(36(24)49)14-1-19-64-69(57,58)59/h6-13,48H,1-5,14-23H2,(H,60,61)(H,62,63)(H2,57,58,59)
Definition date:2022-05-04
Last modified:2022-11-25
Release date:2022-11-30
Identifier:3-oxidanylpropyl 3-[5,7,12,14-tetrakis(oxidanylidene)-13-[3-[oxidanyl-[3-[5,7,12,14-tetrakis(oxidanylidene)-13-(3-phosphonooxypropyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]propoxy]phosphoryl]oxypropyl]-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl hydrogen phosphate
NWX
NWX
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula:C12 H16 N5 O13 P3
SMILES:Nc1ncnn2c1ccc2[C]3(O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)C#N
InChi:InChI=1S/C12H16N5O13P3/c13-4-12(8-2-1-6-11(14)15-5-16-17(6)8)10(19)9(18)7(28-12)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h1-2,5,7,9-10,18-19H,3H2,(H,23,24)(H,25,26)(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,12+/m1/s1
Synonyms:Remdesivir triphosphate
Definition date:2022-04-13
Last modified:2022-11-25
Release date:2022-11-30
Identifier:[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
QAX
QAX
Name:6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-ol
Formula:C17 H23 N3 O3
SMILES:Oc1ncnc2cc(OCCCN3CCCCC3)c(OC)cc21
InChi:InChI=1S/C17H23N3O3/c1-22-15-10-13-14(18-12-19-17(13)21)11-16(15)23-9-5-8-20-6-3-2-4-7-20/h10-12H,2-9H2,1H3,(H,18,19,21)
Definition date:2022-06-05
Last modified:2022-11-25
Release date:2022-11-30
Identifier:6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-ol

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數據於2024-07-10公開中

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