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A1AEB
A1AEB
Name:(2R)-1-(azetidin-1-yl)-3-(2-methoxy-5-{[4-methyl-6-(methylamino)pyrimidin-2-yl]amino}phenoxy)propan-2-ol
Formula:C19 H27 N5 O3
SMILES:OC(COc1cc(Nc2nc(C)cc(NC)n2)ccc1OC)CN1CCC1
InChi:InChI=1S/C19H27N5O3/c1-13-9-18(20-2)23-19(21-13)22-14-5-6-16(26-3)17(10-14)27-12-15(25)11-24-7-4-8-24/h5-6,9-10,15,25H,4,7-8,11-12H2,1-3H3,(H2,20,21,22,23)/t15-/m1/s1
Definition date:2024-02-06
Last modified:2024-12-06
Release date:2024-12-11
Identifier:(2R)-1-(azetidin-1-yl)-3-(2-methoxy-5-{[4-methyl-6-(methylamino)pyrimidin-2-yl]amino}phenoxy)propan-2-ol
YOE
YOE
Name:nalterxone
Formula:C20 H23 N O4
SMILES:O=C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c54
InChi:InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20+/m0/s1
Definition date:2023-12-07
Last modified:2024-12-06
Release date:2024-12-11
Identifier:17-(cyclopropylmethyl)-3,14-dihydroxy-5beta,9alpha,13alpha-4,5-epoxymorphinan-6-one
ZX3
ZX3
Name:3^3-ethyl-5^4-morpholino-6,9-dioxa-2,4-diaza-3(2,6)-pyrazina-1(4,1)-piperidina-5(1,3)-benzenacycloundecaphane-3^5-carboxamide
Formula:C26 H37 N7 O4
SMILES:CCc1nc(C(N)=O)c2Nc3ccc(N4CCOCC4)c(OCCOCCN5CCC(CC5)Nc1n2)c3
InChi:InChI=1S/C26H37N7O4/c1-2-20-25-28-18-5-7-32(8-6-18)9-12-36-15-16-37-22-17-19(29-26(31-25)23(30-20)24(27)34)3-4-21(22)33-10-13-35-14-11-33/h3-4,17-18H,2,5-16H2,1H3,(H2,27,34)(H2,28,29,31)
Definition date:2023-12-13
Last modified:2024-12-06
Release date:2024-12-11
A1AWR
A1AWR
Name:1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}propan-1-one
Formula:C29 H34 Cl F4 N7 O2
SMILES:CN1CCCC1COc1nc2c(F)c(c3nc(N)cc(C)c3C(F)(F)F)c(Cl)cc2c(n1)N1CCN(CC1C)C(=O)CC
InChi:InChI=1S/C29H34ClF4N7O2/c1-5-21(42)40-9-10-41(16(3)13-40)27-18-12-19(30)22(26-23(29(32,33)34)15(2)11-20(35)36-26)24(31)25(18)37-28(38-27)43-14-17-7-6-8-39(17)4/h11-12,16-17H,5-10,13-14H2,1-4H3,(H2,35,36)/t16-,17-/m0/s1
Synonyms:divarasib, bound form
Definition date:2024-07-05
Last modified:2024-12-06
Release date:2024-12-11
Identifier:1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}propan-1-one
YHE
YHE
Name:(2E)-3-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid
Formula:C18 H15 N O3
SMILES:O=C(O)/C=C/c1cc2c(onc2cc1)c1cc(C)cc(C)c1
InChi:InChI=1S/C18H15NO3/c1-11-7-12(2)9-14(8-11)18-15-10-13(4-6-17(20)21)3-5-16(15)19-22-18/h3-10H,1-2H3,(H,20,21)/b6-4+
Definition date:2023-12-04
Last modified:2024-12-06
Release date:2024-12-11
Identifier:(2E)-3-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid
YHH
YHH
Name:(1S,2S)-2-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]cyclopropane-1-carboxylic acid
Formula:C19 H17 N O3
SMILES:O=C(O)C1CC1c1cc2c(onc2cc1)c1cc(C)cc(C)c1
InChi:InChI=1S/C19H17NO3/c1-10-5-11(2)7-13(6-10)18-16-8-12(3-4-17(16)20-23-18)14-9-15(14)19(21)22/h3-8,14-15H,9H2,1-2H3,(H,21,22)/t14-,15+/m1/s1
Definition date:2023-12-04
Last modified:2024-12-06
Release date:2024-12-11
Identifier:(1S,2S)-2-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]cyclopropane-1-carboxylic acid
YHN
YHN
Name:3-(3,5-dimethylphenyl)-2,1-benzoxazole-5-carboxylic acid
Formula:C16 H13 N O3
SMILES:O=C(O)c1cc2c(onc2cc1)c1cc(C)cc(C)c1
InChi:InChI=1S/C16H13NO3/c1-9-5-10(2)7-12(6-9)15-13-8-11(16(18)19)3-4-14(13)17-20-15/h3-8H,1-2H3,(H,18,19)
Definition date:2023-12-04
Last modified:2024-12-06
Release date:2024-12-11
Identifier:3-(3,5-dimethylphenyl)-2,1-benzoxazole-5-carboxylic acid
YHS
YHS
Name:(5P)-3-(3,5-dimethylphenyl)-5-(1H-tetrazol-5-yl)-2,1-benzoxazole
Formula:C16 H13 N5 O
SMILES:Cc1cc(cc(C)c1)c1onc2ccc(cc12)c1nnn[NH]1
InChi:InChI=1S/C16H13N5O/c1-9-5-10(2)7-12(6-9)15-13-8-11(16-17-20-21-18-16)3-4-14(13)19-22-15/h3-8H,1-2H3,(H,17,18,20,21)
Definition date:2023-12-04
Last modified:2024-12-06
Release date:2024-12-11
Identifier:(5P)-3-(3,5-dimethylphenyl)-5-(1H-tetrazol-5-yl)-2,1-benzoxazole
A1BDR
A1BDR
Name:N-{7-[(4-aminobutyl)amino]heptyl}-Nalpha-butanoyl-D-tyrosinamide
Formula:C24 H42 N4 O3
SMILES:Oc1ccc(CC(NC(=O)CCC)C(=O)NCCCCCCCNCCCCN)cc1
InChi:InChI=1S/C24H42N4O3/c1-2-10-23(30)28-22(19-20-11-13-21(29)14-12-20)24(31)27-18-8-5-3-4-7-16-26-17-9-6-15-25/h11-14,22,26,29H,2-10,15-19,25H2,1H3,(H,27,31)(H,28,30)/t22-/m1/s1
Definition date:2024-10-15
Last modified:2024-12-06
Release date:2024-12-11
Identifier:N-{7-[(4-aminobutyl)amino]heptyl}-Nalpha-butanoyl-D-tyrosinamide
A1BEQ
A1BEQ
Name:2-({1-[1-(4-methoxyphenyl)cyclopropane-1-carbonyl]piperidin-4-yl}amino)quinazolin-4(3H)-one
Formula:C24 H26 N4 O3
SMILES:O=C(N1CCC(NC2=Nc3ccccc3C(=O)N2)CC1)C1(CC1)c1ccc(OC)cc1
InChi:InChI=1S/C24H26N4O3/c1-31-18-8-6-16(7-9-18)24(12-13-24)22(30)28-14-10-17(11-15-28)25-23-26-20-5-3-2-4-19(20)21(29)27-23/h2-9,17H,10-15H2,1H3,(H2,25,26,27,29)
Definition date:2024-11-01
Last modified:2024-12-06
Release date:2024-12-11
Identifier:2-({1-[1-(4-methoxyphenyl)cyclopropane-1-carbonyl]piperidin-4-yl}amino)quinazolin-4(3H)-one
U1C
U1C
Name:Dantrolene
Formula:C14 H10 N4 O5
SMILES:[O-][N+](=O)c1ccc(cc1)c1ccc(C=N/N2CC(=O)NC2=O)o1
InChi:InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/b15-7-
Synonyms:1-[(Z)-{[5-(4-nitrophenyl)furan-2-yl]methylidene}amino]imidazolidine-2,4-dione
Definition date:2022-08-01
Last modified:2024-12-06
Release date:2024-12-11
Identifier:1-[(Z)-{[5-(4-nitrophenyl)furan-2-yl]methylidene}amino]imidazolidine-2,4-dione
A1IQQ
A1IQQ
Name:(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R})-5-dimethylsilylpent-4-yn-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
Formula:C26 H40 O2 Si
SMILES:C[CH](CC#C[SiH](C)C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
InChi:InChI=1S/C26H40O2Si/c1-18(8-7-15-29(4)5)23-12-13-24-20(9-6-14-26(23,24)3)10-11-21-16-22(27)17-25(28)19(21)2/h10-11,18,22-25,27-29H,2,6,8-9,12-14,16-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,26-/m1/s1
Definition date:2024-10-02
Last modified:2024-12-06
Release date:2024-12-11
Identifier:(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R})-5-dimethylsilylpent-4-yn-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
A1L0Y
A1L0Y
Name:7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methyl-2-(2-phenyl-1H-imidazol-5-yl)furo[3,2-c]pyridin-4(5H)-one
Formula:C34 H30 F N3 O4
SMILES:CN1C=C(c2oc(cc2C1=O)c3[nH]c(nc3)c4ccccc4)c5cc(ccc5Oc6c(C)cc(F)cc6C)C(C)(C)O
InChi:InChI=1S/C34H30FN3O4/c1-19-13-23(35)14-20(2)30(19)41-28-12-11-22(34(3,4)40)15-24(28)26-18-38(5)33(39)25-16-29(42-31(25)26)27-17-36-32(37-27)21-9-7-6-8-10-21/h6-18,40H,1-5H3,(H,36,37)
Definition date:2024-04-19
Last modified:2024-12-06
Release date:2024-12-11
Identifier:7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-2-(2-phenyl-1~{H}-imidazol-5-yl)furo[3,2-c]pyridin-4-one
A1LYQ
A1LYQ
Name:SAR247799
Formula:C21 H16 Cl N3 O5
SMILES:Cc1cc(cc(C)c1OCC(O)=O)c2oc3nc(Oc4cccc(Cl)c4)ncc3n2
InChi:InChI=1S/C21H16ClN3O5/c1-11-6-13(7-12(2)18(11)28-10-17(26)27)19-24-16-9-23-21(25-20(16)30-19)29-15-5-3-4-14(22)8-15/h3-9H,10H2,1-2H3,(H,26,27)
Synonyms:2-[4-[5-(3-chloranylphenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethyl-phenoxy]ethanoic acid
Definition date:2024-03-04
Last modified:2024-12-06
Release date:2024-12-11
Identifier:2-[4-[5-(3-chloranylphenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethyl-phenoxy]ethanoic acid
YA9
YA9
Name:4-azanyl-3-[(~{E})-[4-[4-[(~{E})-(1-azanyl-4-sulfo-naphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
Formula:C32 H24 N6 O6 S2
SMILES:Nc1c(cc(c2ccccc12)[S](O)(=O)=O)N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)[S](O)(=O)=O
InChi:InChI=1S/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)/b37-35+,38-36+
Definition date:2023-11-28
Last modified:2024-12-03
Release date:2024-09-11
Identifier:4-azanyl-3-[(~{E})-[4-[4-[(~{E})-(1-azanyl-4-sulfo-naphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
TDR
TDR
Name:THYMINE
Formula:C5 H6 N2 O2
SMILES:O=C1C(=CNC(=O)N1)C
InChi:InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
Definition date:1999-07-08
Last modified:2024-12-02
Identifier:5-methylpyrimidine-2,4(1H,3H)-dione
THM
THM
Name:THYMIDINE
Formula:C10 H14 N2 O5
SMILES:O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO
InChi:InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
Synonyms:DEOXYTHYMIDINE
Definition date:1999-07-08
Last modified:2024-12-02
Identifier:thymidine
A1ACA
A1ACA
Name:5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one
Formula:C12 H8 Br Cl N4 O
SMILES:Brc1cnc(Cl)nc1Nc1cc2CC(=O)Nc2cc1
InChi:InChI=1S/C12H8BrClN4O/c13-8-5-15-12(14)18-11(8)16-7-1-2-9-6(3-7)4-10(19)17-9/h1-3,5H,4H2,(H,17,19)(H,15,16,18)
Definition date:2024-01-09
Last modified:2024-11-29
Release date:2024-12-04
Identifier:5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one
A1ACV
A1ACV
Name:(1r,4r)-N~1~-[(7P)-2-benzyl-7-(2-methyl-2H-tetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine
Formula:C25 H27 N9
SMILES:Cn1nc(nn1)c1cc2[NH]c3nc(Cc4ccccc4)nc(NC4CCC(N)CC4)c3c2cc1
InChi:InChI=1S/C25H27N9/c1-34-32-23(31-33-34)16-7-12-19-20(14-16)28-25-22(19)24(27-18-10-8-17(26)9-11-18)29-21(30-25)13-15-5-3-2-4-6-15/h2-7,12,14,17-18H,8-11,13,26H2,1H3,(H2,27,28,29,30)/t17-,18-
Definition date:2024-01-16
Last modified:2024-11-29
Release date:2024-12-04
Identifier:(1r,4r)-N~1~-[(7P)-2-benzyl-7-(2-methyl-2H-tetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine
XY8
XY8
Name:3-{4-[(2,4-difluorophenyl)methyl]piperazin-1-yl}-7-methyl-N-(propan-2-yl)pyrido[3,4-b]pyrazin-2-amine
Formula:C22 H26 F2 N6
SMILES:CC(C)Nc1nc2cc(C)ncc2nc1N1CCN(Cc2ccc(F)cc2F)CC1
InChi:InChI=1S/C22H26F2N6/c1-14(2)26-21-22(28-20-12-25-15(3)10-19(20)27-21)30-8-6-29(7-9-30)13-16-4-5-17(23)11-18(16)24/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,26,27)
Definition date:2023-06-05
Last modified:2024-11-29
Release date:2024-12-04
Identifier:3-{4-[(2,4-difluorophenyl)methyl]piperazin-1-yl}-7-methyl-N-(propan-2-yl)pyrido[3,4-b]pyrazin-2-amine
X7T
X7T
Name:1-{2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-{[(3R)-oxolan-3-yl]amino}-7,8-dihydropyrido[3,4-b]pyrazin-6(5H)-yl}ethan-1-one
Formula:C24 H29 F2 N5 O3
SMILES:Fc1ccc(OC2CCN(CC2)c2nc3CCN(Cc3nc2NC2CCOC2)C(C)=O)c(F)c1
InChi:InChI=1S/C24H29F2N5O3/c1-15(32)31-10-6-20-21(13-31)28-23(27-17-7-11-33-14-17)24(29-20)30-8-4-18(5-9-30)34-22-3-2-16(25)12-19(22)26/h2-3,12,17-18H,4-11,13-14H2,1H3,(H,27,28)/t17-/m1/s1
Definition date:2023-06-05
Last modified:2024-11-29
Release date:2024-12-04
Identifier:1-{2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-{[(3R)-oxolan-3-yl]amino}-7,8-dihydropyrido[3,4-b]pyrazin-6(5H)-yl}ethan-1-one
YDW
YDW
Name:~{N}-methyl-3-[[1-oxidanylidene-6-[5-(trifluoromethyl)-1~{H}-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide
Formula:C22 H17 F3 N4 O2
SMILES:CNC(=O)c1cccc(CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F)c1
InChi:InChI=1S/C22H17F3N4O2/c1-26-20(30)16-4-2-3-13(9-16)12-29-8-7-15-10-14(5-6-17(15)21(29)31)18-11-27-28-19(18)22(23,24)25/h2-11H,12H2,1H3,(H,26,30)(H,27,28)
Synonyms:GNS-2591
Definition date:2023-11-30
Last modified:2024-11-29
Release date:2024-12-04
Identifier:~{N}-methyl-3-[[1-oxidanylidene-6-[5-(trifluoromethyl)-1~{H}-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide
YEA
YEA
Name:3-fluoranyl-~{N}-methyl-5-[[1-oxidanylidene-6-[5-(trifluoromethyl)-1~{H}-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide
Formula:C22 H16 F4 N4 O2
SMILES:CNC(=O)c1cc(F)cc(CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F)c1
InChi:InChI=1S/C22H16F4N4O2/c1-27-20(31)15-6-12(7-16(23)9-15)11-30-5-4-14-8-13(2-3-17(14)21(30)32)18-10-28-29-19(18)22(24,25)26/h2-10H,11H2,1H3,(H,27,31)(H,28,29)
Definition date:2023-11-30
Last modified:2024-11-29
Release date:2024-12-04
Identifier:3-fluoranyl-~{N}-methyl-5-[[1-oxidanylidene-6-[5-(trifluoromethyl)-1~{H}-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide
YEI
YEI
Name:~{N}-methyl-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxidanylidene-isoquinolin-2-yl]methyl]benzamide
Formula:C22 H19 N3 O3
SMILES:CNC(=O)c1cccc(CN2C=Cc3cc(ccc3C2=O)c4conc4C)c1
InChi:InChI=1S/C22H19N3O3/c1-14-20(13-28-24-14)16-6-7-19-17(11-16)8-9-25(22(19)27)12-15-4-3-5-18(10-15)21(26)23-2/h3-11,13H,12H2,1-2H3,(H,23,26)
Definition date:2023-11-30
Last modified:2024-11-29
Release date:2024-12-04
Identifier:~{N}-methyl-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxidanylidene-isoquinolin-2-yl]methyl]benzamide
A1AQR
A1AQR
Name:(1S,3S)-N-[6-bromo-5-(pyrimidin-2-yl)pyridin-2-yl]-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxamide
Formula:C19 H21 Br N4 O
SMILES:CC(C)=C/C1C(C(=O)Nc2nc(Br)c(cc2)c2ncccn2)C1(C)C
InChi:InChI=1S/C19H21BrN4O/c1-11(2)10-13-15(19(13,3)4)18(25)24-14-7-6-12(16(20)23-14)17-21-8-5-9-22-17/h5-10,13,15H,1-4H3,(H,23,24,25)/t13-,15+/m0/s1
Definition date:2024-05-01
Last modified:2024-11-29
Release date:2024-12-04
Identifier:(1S,3S)-N-[6-bromo-5-(pyrimidin-2-yl)pyridin-2-yl]-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxamide

243083

数据于2025-10-15公开中

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