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QWK
QWK
Name:~{N}-[6-(phenylmethyl)-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-2-yl]propanamide
Formula: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)
Synonyms:RA303
Definition date:2020-08-14
Last modified:2021-10-08
Release date:2021-10-13
Identifier:~{N}-[6-(phenylmethyl)-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-2-yl]propanamide
QY5
QY5
Name:~{N}-[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-3-[[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-propanoyl-amino]propanamide
Formula:C24 H24 Br2 N8 O2
SMILES:CCC(=O)N(CCC(=O)Nc1ccnc(n2ccnc2C)c1Br)c3ccnc(n4ccnc4C)c3Br
InChi:InChI=1S/C24H24Br2N8O2/c1-4-20(36)34(18-6-9-30-24(22(18)26)33-14-11-28-16(33)3)12-7-19(35)31-17-5-8-29-23(21(17)25)32-13-10-27-15(32)2/h5-6,8-11,13-14H,4,7,12H2,1-3H3,(H,29,31,35)
Definition date:2020-08-20
Last modified:2021-10-08
Release date:2021-10-13
Identifier:~{N}-[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-3-[[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-propanoyl-amino]propanamide
HG6
HG6
Name:4-chloranyl-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid
Formula:C15 H7 Cl O4
SMILES:OC(=O)c1cc(Cl)c2C(=O)c3ccccc3C(=O)c2c1
InChi:InChI=1S/C15H7ClO4/c16-11-6-7(15(19)20)5-10-12(11)14(18)9-4-2-1-3-8(9)13(10)17/h1-6H,(H,19,20)
Definition date:2021-01-08
Last modified:2021-10-08
Release date:2021-10-13
Identifier:4-chloranyl-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid
HH9
HH9
Name:4-chloranyl-9-oxidanylidene-xanthene-2-carboxylic acid
Formula:C14 H7 Cl O4
SMILES:OC(=O)c1cc(Cl)c2Oc3ccccc3C(=O)c2c1
InChi:InChI=1S/C14H7ClO4/c15-10-6-7(14(17)18)5-9-12(16)8-3-1-2-4-11(8)19-13(9)10/h1-6H,(H,17,18)
Definition date:2021-01-08
Last modified:2021-10-08
Release date:2021-10-13
Identifier:4-chloranyl-9-oxidanylidene-xanthene-2-carboxylic acid
8Z6
8Z6
Name:2-methylidene-5-thiophen-2-yl-cyclohexane-1,3-dione
Formula:C11 H10 O2 S
SMILES:[CH2]=[C]1C(=O)C[CH](CC1=O)c2sccc2
InChi:InChI=1S/C11H10O2S/c1-7-9(12)5-8(6-10(7)13)11-3-2-4-14-11/h2-4,8H,1,5-6H2
Definition date:2017-11-09
Last modified:2021-10-08
Release date:2021-10-13
Identifier:2-methylidene-5-thiophen-2-yl-cyclohexane-1,3-dione
U6E
U6E
Name:4-(6-azanyl-2-chloranyl-purin-9-yl)-~{N}-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
Formula:C16 H18 Cl N7 O S
SMILES:Cc1csc(NC(=O)[CH]2CC[CH](CC2)n3cnc4c(N)nc(Cl)nc34)n1
InChi:InChI=1S/C16H18ClN7OS/c1-8-6-26-16(20-8)23-14(25)9-2-4-10(5-3-9)24-7-19-11-12(18)21-15(17)22-13(11)24/h6-7,9-10H,2-5H2,1H3,(H2,18,21,22)(H,20,23,25)/t9-,10+
Definition date:2021-01-25
Last modified:2021-10-08
Release date:2021-10-13
Identifier:4-(6-azanyl-2-chloranyl-purin-9-yl)-~{N}-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
U6H
U6H
Name:4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide
Formula:C24 H25 N7 O2
SMILES:COc1cccc(NC(=O)[CH]2CC[CH](CC2)n3cnc4c(N)nc(nc34)c5ccncc5)c1
InChi:InChI=1S/C24H25N7O2/c1-33-19-4-2-3-17(13-19)28-24(32)16-5-7-18(8-6-16)31-14-27-20-21(25)29-22(30-23(20)31)15-9-11-26-12-10-15/h2-4,9-14,16,18H,5-8H2,1H3,(H,28,32)(H2,25,29,30)/t16-,18+
Definition date:2021-01-25
Last modified:2021-10-08
Release date:2021-10-13
Identifier:4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide
U6N
U6N
Name:(2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
Formula:C28 H27 Cl N4 O2
SMILES:CCc1n(CC#CC)c2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4C
InChi:InChI=1S/C28H27ClN4O2/c1-4-6-15-33-23(5-2)24(20-13-10-14-21(29)18(20)3)25-26(30-17-31-27(25)33)32-22(28(34)35)16-19-11-8-7-9-12-19/h7-14,17,22H,5,15-16H2,1-3H3,(H,34,35)(H,30,31,32)/t22-/m1/s1
Definition date:2021-01-25
Last modified:2021-10-08
Release date:2021-10-13
Identifier:(2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
U6Q
U6Q
Name:(2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
Formula:C24 H22 Cl N3 O2 S
SMILES:CCc1sc2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4C
InChi:InChI=1S/C24H22ClN3O2S/c1-3-19-20(16-10-7-11-17(25)14(16)2)21-22(26-13-27-23(21)31-19)28-18(24(29)30)12-15-8-5-4-6-9-15/h4-11,13,18H,3,12H2,1-2H3,(H,29,30)(H,26,27,28)/t18-/m1/s1
Definition date:2021-01-25
Last modified:2021-10-08
Release date:2021-10-13
Identifier:(2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
U6T
U6T
Name:4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide
Formula:C19 H19 F3 N6 O3 S
SMILES:Nc1ncnc2n(cnc12)[CH]3CC[CH](CC3)C(=O)Nc4ccc(cc4)[S](=O)(=O)C(F)(F)F
InChi:InChI=1S/C19H19F3N6O3S/c20-19(21,22)32(30,31)14-7-3-12(4-8-14)27-18(29)11-1-5-13(6-2-11)28-10-26-15-16(23)24-9-25-17(15)28/h3-4,7-11,13H,1-2,5-6H2,(H,27,29)(H2,23,24,25)/t11-,13+
Definition date:2021-01-25
Last modified:2021-10-08
Release date:2021-10-13
Identifier:4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide
6IF
6IF
Name:methyl 7-chloro-6,7,8-trideoxy-6-{[(4S,5aS,8S,8aR)-4-(2-methylpropyl)octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino}-1-thio-L-threo-alpha-D-galacto-octopyranoside
Formula:C22 H39 Cl N2 O6 S
SMILES:OC1C(O)C(O)C(OC1SC)C(NC(=O)C1NCC2CC(CC(C)C)CCOC21)C(C)Cl
InChi:InChI=1S/C22H39ClN2O6S/c1-10(2)7-12-5-6-30-19-13(8-12)9-24-15(19)21(29)25-14(11(3)23)20-17(27)16(26)18(28)22(31-20)32-4/h10-20,22,24,26-28H,5-9H2,1-4H3,(H,25,29)/t11-,12-,13-,14+,15-,16-,17+,18+,19+,20+,22+/m0/s1
Definition date:2021-08-06
Last modified:2021-10-08
Release date:2021-10-13
Identifier:methyl 7-chloro-6,7,8-trideoxy-6-{[(4S,5aS,8S,8aR)-4-(2-methylpropyl)octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino}-1-thio-L-threo-alpha-D-galacto-octopyranoside
HZX
HZX
Name:2-[[6-[(4-nitrophenyl)amino]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid
Formula:C14 H12 N4 O6
SMILES:OC(=O)CNC(=O)c1nc(Nc2ccc(cc2)[N+]([O-])=O)ccc1O
InChi:InChI=1S/C14H12N4O6/c19-10-5-6-11(17-13(10)14(22)15-7-12(20)21)16-8-1-3-9(4-2-8)18(23)24/h1-6,19H,7H2,(H,15,22)(H,16,17)(H,20,21)
Definition date:2021-03-06
Last modified:2021-10-08
Release date:2021-10-13
Identifier:2-[[6-[(4-nitrophenyl)amino]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid
VFN
VFN
Name:~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]ethanamide
Formula:C19 H16 Cl N5 O2 S
SMILES:Nc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1
InChi:InChI=1S/C19H16ClN5O2S/c20-15-3-1-2-4-16(15)28-12-18(26)25(11-17-23-24-19(22)27-17)10-14-7-5-13(9-21)6-8-14/h1-8H,10-12H2,(H2,22,24)
Definition date:2021-05-18
Last modified:2021-10-08
Release date:2021-10-13
Identifier:~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]ethanamide
VFT
VFT
Name:2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-(1~{H}-imidazol-4-ylmethyl)ethanamide
Formula:C20 H17 Cl N4 O S
SMILES:Clc1ccccc1SCC(=O)N(Cc2ccc(cc2)C#N)Cc3c[nH]cn3
InChi:InChI=1S/C20H17ClN4OS/c21-18-3-1-2-4-19(18)27-13-20(26)25(12-17-10-23-14-24-17)11-16-7-5-15(9-22)6-8-16/h1-8,10,14H,11-13H2,(H,23,24)
Definition date:2021-05-18
Last modified:2021-10-08
Release date:2021-10-13
Identifier:2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-(1~{H}-imidazol-4-ylmethyl)ethanamide
VFW
VFW
Name:2-[2-(2-ethylphenoxy)ethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-~{N}-methyl-ethanamide
Formula:C22 H25 N5 O3
SMILES:CCc1ccccc1OCC(=O)N(CC(=O)NC)Cc2ccc(cc2)n3cncn3
InChi:InChI=1S/C22H25N5O3/c1-3-18-6-4-5-7-20(18)30-14-22(29)26(13-21(28)23-2)12-17-8-10-19(11-9-17)27-16-24-15-25-27/h4-11,15-16H,3,12-14H2,1-2H3,(H,23,28)
Definition date:2021-05-18
Last modified:2021-10-08
Release date:2021-10-13
Identifier:2-[2-(2-ethylphenoxy)ethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-~{N}-methyl-ethanamide
VJA
VJA
Name:N-[(benzyloxy)carbonyl]-L-valyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Formula:C26 H40 N4 O6
SMILES:c1ccc(cc1)COC(NC(C(C)C)C(=O)NC(C(NC(CO)CC2C(=O)NCC2)=O)CC(C)C)=O
InChi:InChI=1S/C26H40N4O6/c1-16(2)12-21(24(33)28-20(14-31)13-19-10-11-27-23(19)32)29-25(34)22(17(3)4)30-26(35)36-15-18-8-6-5-7-9-18/h5-9,16-17,19-22,31H,10-15H2,1-4H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20+,21-,22-/m0/s1
Definition date:2020-08-14
Last modified:2021-10-08
Release date:2021-10-13
Identifier:N-[(benzyloxy)carbonyl]-L-valyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
VJE
VJE
Name:2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide
Formula:C20 H17 Cl N4 O2 S
SMILES:Cc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1
InChi:InChI=1S/C20H17ClN4O2S/c1-14-23-24-19(27-14)12-25(11-16-8-6-15(10-22)7-9-16)20(26)13-28-18-5-3-2-4-17(18)21/h2-9H,11-13H2,1H3
Definition date:2021-05-19
Last modified:2021-10-08
Release date:2021-10-13
Identifier:2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide
VND
VND
Name:(1S,2S,3R,4S,5S)-5-(butylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Formula:C11 H23 N O5
SMILES:N(C1CC(C(C(C1O)O)O)(CO)O)CCCC
InChi:InChI=1S/C11H23NO5/c1-2-3-4-12-7-5-11(17,6-13)10(16)9(15)8(7)14/h7-10,12-17H,2-6H2,1H3/t7-,8-,9+,10-,11-/m0/s1
Definition date:2020-08-30
Last modified:2021-10-08
Release date:2021-10-13
Identifier:(1S,2S,3R,4S,5S)-5-(butylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
E56
E56
Name:3-[4-[6-chloranyl-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzenecarbonitrile
Formula:C21 H18 Cl N7
SMILES:Clc1cc2[nH]nc(c3cnn(c3)c4cccc(c4)C#N)c2cc1N[CH]5CCNC5
InChi:InChI=1S/C21H18ClN7/c22-18-8-19-17(7-20(18)26-15-4-5-24-11-15)21(28-27-19)14-10-25-29(12-14)16-3-1-2-13(6-16)9-23/h1-3,6-8,10,12,15,24,26H,4-5,11H2,(H,27,28)/t15-/m1/s1
Definition date:2019-10-16
Last modified:2021-10-08
Release date:2021-10-13
Identifier:3-[4-[6-chloranyl-5-[[(3~{R})-pyrrolidin-3-yl]amino]-1~{H}-indazol-3-yl]pyrazol-1-yl]benzenecarbonitrile
UPW
UPW
Name:2-[[6-[(4-nitrophenyl)amino]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid
Formula:C14 H13 N4 O6
SMILES:OC(=O)CNC(=O)c1nc(Nc2ccc(cc2)[N+](O)=O)ccc1O
InChi:InChI=1S/C14H12N4O6/c19-10-5-6-11(17-13(10)14(22)15-7-12(20)21)16-8-1-3-9(4-2-8)18(23)24/h1-6H,7H2,(H4-,15,16,17,19,20,21,22,23,24)/p+1
Definition date:2021-03-04
Last modified:2021-10-08
Release date:2021-10-13
Identifier:[4-[[6-(2-hydroxy-2-oxoethylcarbamoyl)-5-oxidanyl-pyridin-2-yl]amino]phenyl]-oxidanyl-oxidanylidene-azanium
UYK
UYK
Name:(R)-4-(8-methoxy-1-(1-methoxypropan-2-yl)-2-(tetrahydro-2H-pyran-4-yl)-1H-imidazo[4,5-c]quinolin-7-yl)-3,5-dimethylisoxazole
Formula:C25 H30 N4 O4
SMILES:COC[CH](C)n1c(nc2cnc3cc(c(OC)cc3c12)c4c(C)onc4C)C5CCOCC5
InChi:InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1
Synonyms:4-[8-methoxy-1-[(2~{R})-1-methoxypropan-2-yl]-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
Definition date:2021-03-29
Last modified:2021-10-08
Release date:2021-10-13
Identifier:4-[8-methoxy-1-[(2~{R})-1-methoxypropan-2-yl]-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
9TL
9TL
Name:2-azaniumylethyl (2R)-2,3-bis{[(9Z)-octadec-9-enoyl]oxy}propyl phosphate
Formula:C41 H78 N O8 P
SMILES:CCCCCCCC[C@H]=[C@H]CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=C/CCCCCCCC)COP([O-])(=O)OCC[NH3+]
InChi:InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1
Definition date:2018-07-30
Last modified:2021-10-04
Release date:2019-03-20
Identifier:2-azaniumylethyl (2R)-2,3-bis{[(9Z)-octadec-9-enoyl]oxy}propyl phosphate
2IE
2IE
Name:2-(4-phenoxyphenoxy)-5-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]pyridine-3-carboxamide
Formula:C26 H27 N3 O4
SMILES:O=C(CC)N1CCCC(C1)c1cc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)nc1
InChi:InChI=1S/C26H27N3O4/c1-2-24(30)29-14-6-7-18(17-29)19-15-23(25(27)31)26(28-16-19)33-22-12-10-21(11-13-22)32-20-8-4-3-5-9-20/h3-5,8-13,15-16,18H,2,6-7,14,17H2,1H3,(H2,27,31)/t18-/m0/s1
Definition date:2021-06-28
Last modified:2021-10-01
Release date:2021-10-06
Identifier:2-(4-phenoxyphenoxy)-5-[(3R)-1-propanoylpiperidin-3-yl]pyridine-3-carboxamide
2IJ
2IJ
Name:5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
Formula:C24 H24 N4 O3
SMILES:N=CN1CCCC(C1)c1cc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)nc1
InChi:InChI=1S/C24H24N4O3/c25-16-28-12-4-5-17(15-28)18-13-22(23(26)29)24(27-14-18)31-21-10-8-20(9-11-21)30-19-6-2-1-3-7-19/h1-3,6-11,13-14,16-17,25H,4-5,12,15H2,(H2,26,29)/b25-16-/t17-/m1/s1
Definition date:2021-06-29
Last modified:2021-10-01
Release date:2021-10-06
Identifier:5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
Z5G
Z5G
Name:2-(4-chlorobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
Formula:C16 H14 Cl N O3 S
SMILES:Clc1ccc(cc1)C(=O)Nc1sc2CCCCc2c1C(=O)O
InChi:InChI=1S/C16H14ClNO3S/c17-10-7-5-9(6-8-10)14(19)18-15-13(16(20)21)11-3-1-2-4-12(11)22-15/h5-8H,1-4H2,(H,18,19)(H,20,21)
Definition date:2021-04-08
Last modified:2021-10-01
Release date:2021-10-06
Identifier:2-(4-chlorobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

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數據於2024-07-24公開中

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