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ZGW
ZGW
Name:Nirmatrelvir
Formula:C23 H32 F3 N5 O4
SMILES:CC1(C)C2C(C(=O)NC(C#N)CC3CCNC3=O)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1
Synonyms:(1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Definition date:2023-03-09
Last modified:2023-07-07
Release date:2023-07-12
Identifier:(1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
ZH0
ZH0
Name:N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Formula:C21 H29 N3 O5
SMILES:CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCNC1=O)C=O
InChi:InChI=1S/C21H29N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,12,14,16-18H,8-11,13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1
Definition date:2023-03-09
Last modified:2023-07-07
Release date:2023-07-12
Identifier:N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
PUO
PUO
Name:1-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-7-fluoranyl-9-prop-1-ynyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one
Formula:C24 H24 Cl F N2 O3
SMILES:CCC(=O)N1CCN2Cc3cc(C#CC)c(c(F)c3OC[CH]2C1)c4c(O)cccc4Cl
InChi:InChI=1S/C24H24ClFN2O3/c1-3-6-15-11-16-12-27-9-10-28(20(30)4-2)13-17(27)14-31-24(16)23(26)21(15)22-18(25)7-5-8-19(22)29/h5,7-8,11,17,29H,4,9-10,12-14H2,1-2H3/t17-/m1/s1
Definition date:2022-10-04
Last modified:2023-07-07
Release date:2023-07-12
Identifier:1-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-7-fluoranyl-9-prop-1-ynyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one
O7O
O7O
Name:2-[4-chloranyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylethanoic acid
Formula:C16 H16 Cl N3 O2 S
SMILES:OC(=O)CSc1nc(Cl)cc(Nc2cccc3CCCCc23)n1
InChi:InChI=1S/C16H16ClN3O2S/c17-13-8-14(20-16(19-13)23-9-15(21)22)18-12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-8H,1-2,4,6,9H2,(H,21,22)(H,18,19,20)
Definition date:2022-08-30
Last modified:2023-07-07
Release date:2023-07-12
Identifier:2-[4-chloranyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylethanoic acid
W0U
W0U
Name:[(2~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methoxy-~{N}-[(2~{S},3~{S})-2-azanyl-3-oxidanyl-butanoyl]phosphonamidic acid
Formula:C14 H22 N7 O7 P
SMILES:C[CH](O)[CH](N)C(=O)N[P](O)(=O)OC[CH]1C[CH](O)[CH](O1)n2cnc3c(N)ncnc23
InChi:InChI=1S/C14H22N7O7P/c1-6(22)9(15)13(24)20-29(25,26)27-3-7-2-8(23)14(28-7)21-5-19-10-11(16)17-4-18-12(10)21/h4-9,14,22-23H,2-3,15H2,1H3,(H2,16,17,18)(H2,20,24,25,26)/t6-,7-,8-,9-,14+/m0/s1
Definition date:2023-04-24
Last modified:2023-07-07
Release date:2023-07-12
Identifier:[(2~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methoxy-~{N}-[(2~{S},3~{S})-2-azanyl-3-oxidanyl-butanoyl]phosphonamidic acid
O86
O86
Name:2-[4-chloranyl-6-[[3-(2-phenylethoxy)phenyl]amino]pyrimidin-2-yl]sulfanylethanoic acid
Formula:C20 H18 Cl N3 O3 S
SMILES:OC(=O)CSc1nc(Cl)cc(Nc2cccc(OCCc3ccccc3)c2)n1
InChi:InChI=1S/C20H18ClN3O3S/c21-17-12-18(24-20(23-17)28-13-19(25)26)22-15-7-4-8-16(11-15)27-10-9-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,25,26)(H,22,23,24)
Definition date:2022-08-30
Last modified:2023-07-07
Release date:2023-07-12
Identifier:2-[4-chloranyl-6-[[3-(2-phenylethoxy)phenyl]amino]pyrimidin-2-yl]sulfanylethanoic acid
XY6
XY6
Name:2,3-di-O-sulfo-beta-D-xylopyranose
Formula:C5 H10 O11 S2
SMILES:OC1OCC(O)C(OS(=O)(=O)O)C1OS(=O)(=O)O
InChi:InChI=1S/C5H10O11S2/c6-2-1-14-5(7)4(16-18(11,12)13)3(2)15-17(8,9)10/h2-7H,1H2,(H,8,9,10)(H,11,12,13)/t2-,3+,4-,5-/m1/s1
Definition date:2022-08-09
Last modified:2023-07-07
Release date:2023-07-12
Identifier:2,3-di-O-sulfo-beta-D-xylopyranose
YGI
YGI
Name:{[(4S)-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}acetic acid
Formula:C11 H10 N4 O2 S2
SMILES:O=C(O)CSc1nnc2n1cnc1sc(C)c(C)c21
InChi:InChI=1S/C11H10N4O2S2/c1-5-6(2)19-10-8(5)9-13-14-11(15(9)4-12-10)18-3-7(16)17/h4H,3H2,1-2H3,(H,16,17)
Definition date:2023-06-14
Last modified:2023-07-07
Release date:2023-07-12
Identifier:{[(4S)-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}acetic acid
ZKK
ZKK
Name:(2S)-Methylsuccinyl-CoA
Formula:C26 H42 N7 O19 P3 S
SMILES:C[CH](CC(O)=O)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,14+,18+,19+,20-,24+/m0/s1
Synonyms:(3S)-4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-methyl-4-oxidanylidene-butanoic acid
Definition date:2023-06-28
Last modified:2023-07-07
Release date:2023-07-12
Identifier:(3~{S})-4-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-methyl-4-oxidanylidene-butanoic acid
YWX
YWX
Name:2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one
Formula:C19 H13 F3 N6 O
SMILES:O=C(Cn1cnc(C=N)n1)n1cc2cc(cnc2c1)c1ccccc1C(F)(F)F
InChi:InChI=1S/C19H13F3N6O/c20-19(21,22)15-4-2-1-3-14(15)12-5-13-8-27(9-16(13)24-7-12)18(29)10-28-11-25-17(6-23)26-28/h1-9,11,23H,10H2/b23-6-
Synonyms:inhibitor CT1, bound form
Definition date:2023-03-02
Last modified:2023-07-07
Release date:2023-07-12
Identifier:2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one
YX2
YX2
Name:3-propanamido-1-benzofuran-2-carboxamide
Formula:C12 H12 N2 O3
SMILES:CCC(=O)Nc1c2ccccc2oc1C(N)=O
InChi:InChI=1S/C12H12N2O3/c1-2-9(15)14-10-7-5-3-4-6-8(7)17-11(10)12(13)16/h3-6H,2H2,1H3,(H2,13,16)(H,14,15)
Definition date:2023-06-22
Last modified:2023-07-07
Release date:2023-07-12
Identifier:3-propanamido-1-benzofuran-2-carboxamide
YX6
YX6
Name:N-[(3R)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide
Formula:C9 H11 N3 O2 S
SMILES:O=C(NC1CCC(=O)NC1)c1cscn1
InChi:InChI=1S/C9H11N3O2S/c13-8-2-1-6(3-10-8)12-9(14)7-4-15-5-11-7/h4-6H,1-3H2,(H,10,13)(H,12,14)/t6-/m1/s1
Definition date:2023-06-22
Last modified:2023-07-07
Release date:2023-07-12
Identifier:N-[(3R)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide
UU0
UU0
Name:9,11-epoxy-17-hydroxypregn-4-ene-3,20-dione actate
Formula:C24 H32 O6
SMILES:C[CH]1C[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[C]35O[CH]5C[C]2(C)[C]1(O)C(=O)COC(C)=O
InChi:InChI=1S/C24H32O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-21(15,3)24(17)20(30-24)11-22(18,4)23(13,28)19(27)12-29-14(2)25/h10,13,17-18,20,28H,5-9,11-12H2,1-4H3/t13-,17+,18-,20+,21+,22+,23+,24-/m1/s1
Definition date:2023-06-22
Last modified:2023-07-07
Release date:2023-07-12
W5R
W5R
Name:dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4~{H}-pyridine-3,5-dicarboxylate
Formula:C25 H34 F3 N3 O4
SMILES:COC(=O)C1=C(CCN(C)C)N(C)C(=C(C1c2ccc(cc2)C(F)(F)F)C(=O)OC)CCN(C)C
InChi:InChI=1S/C25H34F3N3O4/c1-29(2)14-12-18-21(23(32)34-6)20(16-8-10-17(11-9-16)25(26,27)28)22(24(33)35-7)19(31(18)5)13-15-30(3)4/h8-11,20H,12-15H2,1-7H3
Definition date:2023-05-03
Last modified:2023-07-07
Release date:2023-07-12
Identifier:dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4~{H}-pyridine-3,5-dicarboxylate
Z2Z
Z2Z
Name:8-(methanesulfonyl)quinoline
Formula:C10 H9 N O2 S
SMILES:CS(=O)(=O)c1cccc2cccnc12
InChi:InChI=1S/C10H9NO2S/c1-14(12,13)9-6-2-4-8-5-3-7-11-10(8)9/h2-7H,1H3
Definition date:2023-06-22
Last modified:2023-07-07
Release date:2023-07-12
Identifier:8-(methanesulfonyl)quinoline
Z3H
Z3H
Name:N-[(4R)-3,4-dihydro-2H-1-benzopyran-4-yl]methanesulfonamide
Formula:C10 H13 N O3 S
SMILES:CS(=O)(=O)NC1CCOc2ccccc21
InChi:InChI=1S/C10H13NO3S/c1-15(12,13)11-9-6-7-14-10-5-3-2-4-8(9)10/h2-5,9,11H,6-7H2,1H3/t9-/m1/s1
Definition date:2023-06-22
Last modified:2023-07-07
Release date:2023-07-12
Identifier:N-[(4R)-3,4-dihydro-2H-1-benzopyran-4-yl]methanesulfonamide
Z3O
Z3O
Name:(3S)-3-{[(4R)-4-methyl-3,4-dihydropyridin-1(2H)-yl]methyl}-3H-indole
Formula:C15 H18 N2
SMILES:CC1C=CN(CC2C=Nc3ccccc23)CC1
InChi:InChI=1S/C15H18N2/c1-12-6-8-17(9-7-12)11-13-10-16-15-5-3-2-4-14(13)15/h2-6,8,10,12-13H,7,9,11H2,1H3/t12-,13+/m0/s1
Definition date:2023-06-22
Last modified:2023-07-07
Release date:2023-07-12
Identifier:(3S)-3-{[(4R)-4-methyl-3,4-dihydropyridin-1(2H)-yl]methyl}-3H-indole
Z4X
Z4X
Name:2-ethoxy-3-fluoro-N,N-dimethylbenzamide
Formula:C11 H14 F N O2
SMILES:CCOc1c(cccc1F)C(=O)N(C)C
InChi:InChI=1S/C11H14FNO2/c1-4-15-10-8(11(14)13(2)3)6-5-7-9(10)12/h5-7H,4H2,1-3H3
Definition date:2023-06-22
Last modified:2023-07-07
Release date:2023-07-12
Identifier:2-ethoxy-3-fluoro-N,N-dimethylbenzamide
S2F
S2F
Name:(~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-2-[(~{E})-3,3-bis(fluoranyl)-4-phenoxy-but-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoic acid
Formula:C22 H28 F2 O5
SMILES:O[CH]1C[CH](O)[CH](C=CC(F)(F)COc2ccccc2)[CH]1CC=CCCCC(O)=O
InChi:InChI=1S/C22H28F2O5/c23-22(24,15-29-16-8-4-3-5-9-16)13-12-18-17(19(25)14-20(18)26)10-6-1-2-7-11-21(27)28/h1,3-6,8-9,12-13,17-20,25-26H,2,7,10-11,14-15H2,(H,27,28)/b6-1-,13-12+/t17-,18-,19+,20-/m1/s1
Synonyms:Tafluprost acid
Definition date:2023-04-08
Last modified:2023-07-07
Release date:2023-07-12
Identifier:(~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-2-[(~{E})-3,3-bis(fluoranyl)-4-phenoxy-but-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoic acid
Z5Z
Z5Z
Name:(2R,6S)-2,6-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
Formula:C9 H15 N3 O S
SMILES:Cc1nc(sn1)N1CC(C)OC(C)C1
InChi:InChI=1S/C9H15N3OS/c1-6-4-12(5-7(2)13-6)9-10-8(3)11-14-9/h6-7H,4-5H2,1-3H3/t6-,7+
Definition date:2023-06-22
Last modified:2023-07-07
Release date:2023-07-12
Identifier:(2R,6S)-2,6-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
SWC
SWC
Name:N-{(2R)-2-hydroxy-3,3-dimethyl-4-[(trihydroxy-lambda~5~-phosphanyl)oxy]butanoyl}-beta-alanyl-N-(2-{4-[fluoro(dihydroxy)-lambda~4~-sulfanyl]phenyl}ethyl)-beta-alaninamide
Formula:C20 H33 F N3 O10 P S
SMILES:OS(F)(O)c1ccc(CCNC(=O)CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)cc1
InChi:InChI=1S/C20H33FN3O10PS/c1-20(2,13-34-35(29,30)31)18(27)19(28)24-12-9-17(26)23-11-8-16(25)22-10-7-14-3-5-15(6-4-14)36(21,32)33/h3-6,18,27,32-33H,7-13H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H2,29,30,31)/t18-/m0/s1
Definition date:2022-07-12
Last modified:2023-07-07
Release date:2023-07-12
Identifier:N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl-N-(2-{4-[fluoro(dihydroxy)-lambda~4~-sulfanyl]phenyl}ethyl)-beta-alaninamide
Z7T
Z7T
Name:2-(cyclopentylamino)pyridine-4-carboxamide
Formula:C11 H15 N3 O
SMILES:NC(=O)c1ccnc(NC2CCCC2)c1
InChi:InChI=1S/C11H15N3O/c12-11(15)8-5-6-13-10(7-8)14-9-3-1-2-4-9/h5-7,9H,1-4H2,(H2,12,15)(H,13,14)
Definition date:2023-06-23
Last modified:2023-07-07
Release date:2023-07-12
Identifier:2-(cyclopentylamino)pyridine-4-carboxamide
ZRR
ZRR
Name:(5P)-3-({(8R)-5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-[2-(propan-2-yl)-2H-tetrazol-5-yl]phenol
Formula:C22 H28 N10 O
SMILES:CC(C)n1nc(nn1)c1cc(O)cc(Nc2ncnn3ccc(CN4CCC(N)CC4)c32)c1
InChi:InChI=1S/C22H28N10O/c1-14(2)32-28-21(27-29-32)16-9-18(11-19(33)10-16)26-22-20-15(3-8-31(20)25-13-24-22)12-30-6-4-17(23)5-7-30/h3,8-11,13-14,17,33H,4-7,12,23H2,1-2H3,(H,24,25,26)
Definition date:2023-03-27
Last modified:2023-07-07
Release date:2023-07-12
Identifier:(5P)-3-({(8R)-5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-[2-(propan-2-yl)-2H-tetrazol-5-yl]phenol
XPW
XPW
Name:1-({(5S,7S)-3-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl}methyl)-1H-benzimidazole-6-carbonitrile
Formula:C25 H28 N6 O3
SMILES:CC(C)(O)c1ncc(nc1)N1CC2(CCCC(C)(Cn3cnc4ccc(C#N)cc43)C2)OC1=O
InChi:InChI=1S/C25H28N6O3/c1-23(2,33)20-11-28-21(12-27-20)31-15-25(34-22(31)32)8-4-7-24(3,13-25)14-30-16-29-18-6-5-17(10-26)9-19(18)30/h5-6,9,11-12,16,33H,4,7-8,13-15H2,1-3H3/t24-,25-/m0/s1
Synonyms:GSK2798745
Definition date:2022-12-05
Last modified:2023-07-07
Release date:2023-07-12
Identifier:1-({(5S,7S)-3-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl}methyl)-1H-benzimidazole-6-carbonitrile
XQ3
XQ3
Name:N-[(2S)-1-{4-[N-(2,4-dichlorobenzene-1-sulfonyl)-L-seryl]piperazin-1-yl}-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
Formula:C28 H32 Cl2 N4 O6 S2
SMILES:Clc1ccc(c(Cl)c1)S(=O)(=O)NC(CO)C(=O)N1CCN(CC1)C(=O)C(CC(C)C)NC(=O)c1cc2ccccc2s1
InChi:InChI=1S/C28H32Cl2N4O6S2/c1-17(2)13-21(31-26(36)24-14-18-5-3-4-6-23(18)41-24)27(37)33-9-11-34(12-10-33)28(38)22(16-35)32-42(39,40)25-8-7-19(29)15-20(25)30/h3-8,14-15,17,21-22,32,35H,9-13,16H2,1-2H3,(H,31,36)/t21-,22-/m0/s1
Synonyms:GSK1016790A
Definition date:2022-12-05
Last modified:2023-07-07
Release date:2023-07-12
Identifier:N-[(2S)-1-{4-[N-(2,4-dichlorobenzene-1-sulfonyl)-L-seryl]piperazin-1-yl}-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

223532

數據於2024-08-07公開中

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