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A1L2M
A1L2M
Name:4-[2-cyclopropyl-7-[[(1~{R})-1-naphthalen-2-ylethyl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxamide
Formula:C25 H28 N8 O
SMILES:C[CH](Nc1cc(nc2nc(nn12)C3CC3)N4CCN(CC4)C(N)=O)c5ccc6ccccc6c5
InChi:InChI=1S/C25H28N8O/c1-16(19-9-6-17-4-2-3-5-20(17)14-19)27-22-15-21(31-10-12-32(13-11-31)24(26)34)28-25-29-23(18-7-8-18)30-33(22)25/h2-6,9,14-16,18,27H,7-8,10-13H2,1H3,(H2,26,34)/t16-/m1/s1
Definition date:2024-06-27
Last modified:2024-08-30
Release date:2024-09-04
Identifier:4-[2-cyclopropyl-7-[[(1~{R})-1-naphthalen-2-ylethyl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxamide
9I3
9I3
Name:3-[(3-chlorophenyl)methyl]-6-[(4-chlorophenyl)methyl]-2,4-dihydro-1H-pyrido[2,3-c][2,7]naphthyridin-5-one
Formula:C25 H21 Cl2 N3 O
SMILES:Clc1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(Cl)c4)C3)c5cccnc25)cc1
InChi:InChI=1S/C25H21Cl2N3O/c26-19-8-6-17(7-9-19)15-30-24-22(5-2-11-28-24)21-10-12-29(16-23(21)25(30)31)14-18-3-1-4-20(27)13-18/h1-9,11,13H,10,12,14-16H2
Definition date:2022-01-15
Last modified:2024-08-30
Release date:2024-09-04
Identifier:3-[(3-chlorophenyl)methyl]-6-[(4-chlorophenyl)methyl]-2,4-dihydro-1~{H}-pyrido[2,3-c][2,7]naphthyridin-5-one
A1LYZ
A1LYZ
Name:(4-methoxyphenyl)methyl ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
Formula:C22 H31 N3 O6
SMILES:COc1ccc(COC(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)C=O)cc1
InChi:InChI=1S/C22H31N3O6/c1-14(2)10-19(21(28)24-17(12-26)11-16-8-9-23-20(16)27)25-22(29)31-13-15-4-6-18(30-3)7-5-15/h4-7,12,14,16-17,19H,8-11,13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t16-,17-,19-/m0/s1
Definition date:2024-03-11
Last modified:2024-08-30
Release date:2024-09-04
Identifier:(4-methoxyphenyl)methyl ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
6I6
6I6
Name:aficamten
Formula:C18 H19 N5 O2
SMILES:CCc1onc(n1)c2ccc3[CH](CCc3c2)NC(=O)c4cnn(C)c4
InChi:InChI=1S/C18H19N5O2/c1-3-16-21-17(22-25-16)12-4-6-14-11(8-12)5-7-15(14)20-18(24)13-9-19-23(2)10-13/h4,6,8-10,15H,3,5,7H2,1-2H3,(H,20,24)/t15-/m1/s1
Synonyms:~{N}-[(1~{R})-5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1~{H}-inden-1-yl]-1-methyl-pyrazole-4-carboxamide
Definition date:2021-07-27
Last modified:2024-08-30
Release date:2024-09-04
Identifier:~{N}-[(1~{R})-5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1~{H}-inden-1-yl]-1-methyl-pyrazole-4-carboxamide
A7F
A7F
Name:Arcyriaflavin A
Formula:C20 H11 N3 O2
SMILES:O=C1NC(=O)c2c3c4ccccc4[NH]c3c3[NH]c4ccccc4c3c21
InChi:InChI=1S/C20H11N3O2/c24-19-15-13-9-5-1-3-7-11(9)21-17(13)18-14(16(15)20(25)23-19)10-6-2-4-8-12(10)22-18/h1-8,21-22H,(H,23,24,25)
Synonyms:12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione
Definition date:2023-09-08
Last modified:2024-08-30
Release date:2024-09-04
Identifier:12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione
DVY
DVY
Name:4-(4-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}phenyl)pyridine-2-carboxylic acid
Formula:C21 H18 N8 O5 S
SMILES:O=C(Nc1ccc(cc1)c1ccnc(c1)C(=O)O)n1nc(Nc2ccc(cc2)S(N)(=O)=O)nc1N
InChi:InChI=1S/C21H18N8O5S/c22-19-27-20(25-14-5-7-16(8-6-14)35(23,33)34)28-29(19)21(32)26-15-3-1-12(2-4-15)13-9-10-24-17(11-13)18(30)31/h1-11H,(H,26,32)(H,30,31)(H2,23,33,34)(H3,22,25,27,28)
Definition date:2021-11-30
Last modified:2024-08-30
Release date:2024-09-04
Identifier:4-(4-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}phenyl)pyridine-2-carboxylic acid
H9X
H9X
Name:5-bromanyl-N2-[(4-bromophenyl)-bis(oxidanyl)-$l^4-sulfanyl]-N1,N1,N3,N3-tetrakis(oxidanyl)benzene-1,2,3-triamine
Formula:C12 H13 Br2 N3 O6 S
SMILES:ON(O)c1cc(Br)cc(N(O)O)c1N[S](O)(O)c2ccc(Br)cc2
InChi:InChI=1S/C12H13Br2N3O6S/c13-7-1-3-9(4-2-7)24(22,23)15-12-10(16(18)19)5-8(14)6-11(12)17(20)21/h1-6,15,18-23H
Definition date:2020-12-11
Last modified:2024-08-30
Release date:2024-09-04
Identifier:5-bromanyl-~{N}2-[(4-bromophenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-~{N}1,~{N}1,~{N}3,~{N}3-tetrakis(oxidanyl)benzene-1,2,3-triamine
QZS
QZS
Name:~{N}-[[3-[3-[4-[2-(8-azanyl-2-methanoyl-quinolin-4-yl)oxyethyl]-1,2,3-triazol-1-yl]propoxy]phenyl]methyl]-4-sulfamoyl-benzamide
Formula:C31 H31 N7 O6 S
SMILES:Nc1cccc2c(OCCc3cn(CCCOc4cccc(CNC(=O)c5ccc(cc5)[S](N)(=O)=O)c4)nn3)cc(C=O)nc12
InChi:InChI=1S/C31H31N7O6S/c32-28-7-2-6-27-29(17-24(20-39)35-30(27)28)44-15-12-23-19-38(37-36-23)13-3-14-43-25-5-1-4-21(16-25)18-34-31(40)22-8-10-26(11-9-22)45(33,41)42/h1-2,4-11,16-17,19-20H,3,12-15,18,32H2,(H,34,40)(H2,33,41,42)
Definition date:2018-12-04
Last modified:2024-08-29
Release date:2019-12-25
Identifier:~{N}-[[3-[3-[4-[2-(8-azanyl-2-methanoyl-quinolin-4-yl)oxyethyl]-1,2,3-triazol-1-yl]propoxy]phenyl]methyl]-4-sulfamoyl-benzamide
QNL
QNL
Name:~{N}-[2-methanoyl-4-(2-methylpropoxy)quinolin-8-yl]ethanamide
Formula:C16 H18 N2 O3
SMILES:CC(C)COc1cc(C=O)nc2c(NC(C)=O)cccc12
InChi:InChI=1S/C16H18N2O3/c1-10(2)9-21-15-7-12(8-19)18-16-13(15)5-4-6-14(16)17-11(3)20/h4-8,10H,9H2,1-3H3,(H,17,20)
Definition date:2018-12-04
Last modified:2024-08-29
Release date:2019-12-25
Identifier:~{N}-[2-methanoyl-4-(2-methylpropoxy)quinolin-8-yl]ethanamide
7I7
7I7
Name:N-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethyl]-3-sulfanyl-propanamide
Formula:C12 H24 N2 O5 S
SMILES:SCCC(=O)NCCOCCOCCOCCNC=O
InChi:InChI=1S/C12H24N2O5S/c15-11-13-2-4-17-6-8-19-9-7-18-5-3-14-12(16)1-10-20/h11,20H,1-10H2,(H,13,15)(H,14,16)
Definition date:2021-08-05
Last modified:2024-08-29
Release date:2022-07-13
Identifier:~{N}-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethyl]-3-sulfanyl-propanamide
6H0
6H0
Name:~{N}-[[3-(4-formamidobutoxy)phenyl]methyl]-4-sulfamoyl-benzamide
Formula:C19 H23 N3 O5 S
SMILES:N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cccc(OCCCCNC=O)c2
InChi:InChI=1S/C19H23N3O5S/c20-28(25,26)18-8-6-16(7-9-18)19(24)22-13-15-4-3-5-17(12-15)27-11-2-1-10-21-14-23/h3-9,12,14H,1-2,10-11,13H2,(H,21,23)(H,22,24)(H2,20,25,26)
Definition date:2016-05-24
Last modified:2024-08-27
Release date:2017-03-01
Identifier:~{N}-[[3-(4-formamidobutoxy)phenyl]methyl]-4-sulfamoyl-benzamide
YKK
YKK
Name:2-methyl-5-oxidanyl-cyclohexa-2,5-diene-1,4-dione
Formula:C7 H6 O3
SMILES:CC1=CC(=O)C(=CC1=O)O
InChi:InChI=1S/C7H6O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,10H,1H3
Definition date:2023-12-05
Last modified:2024-08-23
Release date:2024-08-28
Identifier:2-methyl-5-oxidanyl-cyclohexa-2,5-diene-1,4-dione
YMR
YMR
Name:2-methylcyclohexa-2,5-diene-1,4-dione
Formula:C7 H6 O2
SMILES:CC1=CC(=O)C=CC1=O
InChi:InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
Definition date:2023-12-06
Last modified:2024-08-23
Release date:2024-08-28
Identifier:2-methylcyclohexa-2,5-diene-1,4-dione
T0F
T0F
Name:(2E,4aR,7aS)-6-[(3M)-3-(2-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
Formula:C24 H20 Cl F2 N5 O
SMILES:Clc1ccccc1c1cccnc1N1CC2(NC(=N)N(C)C(=O)C2C1)c1cc(F)ccc1F
InChi:InChI=1S/C24H20ClF2N5O/c1-31-22(33)18-12-32(21-16(6-4-10-29-21)15-5-2-3-7-19(15)25)13-24(18,30-23(31)28)17-11-14(26)8-9-20(17)27/h2-11,18H,12-13H2,1H3,(H2,28,30)/t18-,24+/m0/s1
Definition date:2023-08-28
Last modified:2024-08-23
Release date:2024-08-28
Identifier:(2E,4aR,7aS)-6-[(3M)-3-(2-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
A1AER
A1AER
Name:6-fluoro-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-1H-indole
Formula:C11 H8 F N5
SMILES:Fc1cc2[NH]cc(/C=C/c3nnn[NH]3)c2cc1
InChi:InChI=1S/C11H8FN5/c12-8-2-3-9-7(6-13-10(9)5-8)1-4-11-14-16-17-15-11/h1-6,13H,(H,14,15,16,17)
Definition date:2024-02-13
Last modified:2024-08-23
Release date:2024-08-28
Identifier:6-fluoro-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-1H-indole
ZT3
ZT3
Name:N-(4-tert-butylphenyl)-7,8-dimethyl-5,11-dihydro-6H-pyrido[2,3-b][1,5]benzodiazepine-6-carboxamide
Formula:C25 H28 N4 O
SMILES:CC(C)(C)c1ccc(cc1)NC(=O)N1Cc2cccnc2Nc2ccc(C)c(C)c21
InChi:InChI=1S/C25H28N4O/c1-16-8-13-21-22(17(16)2)29(15-18-7-6-14-26-23(18)28-21)24(30)27-20-11-9-19(10-12-20)25(3,4)5/h6-14H,15H2,1-5H3,(H,26,28)(H,27,30)
Definition date:2023-07-03
Last modified:2024-08-23
Release date:2024-08-28
Identifier:N-(4-tert-butylphenyl)-7,8-dimethyl-5,11-dihydro-6H-pyrido[2,3-b][1,5]benzodiazepine-6-carboxamide
O94
O94
Name:2-(4-fluorophenyl)-1-[(3~{S})-3-(6-oxidanyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]ethanone
Formula:C19 H19 F N4 O2
SMILES:Oc1ccc2c([nH]nc2[CH]3CCCN(C3)C(=O)Cc4ccc(F)cc4)n1
InChi:InChI=1S/C19H19FN4O2/c20-14-5-3-12(4-6-14)10-17(26)24-9-1-2-13(11-24)18-15-7-8-16(25)21-19(15)23-22-18/h3-8,13H,1-2,9-11H2,(H2,21,22,23,25)/t13-/m0/s1
Definition date:2023-08-22
Last modified:2024-08-23
Release date:2024-08-28
Identifier:2-(4-fluorophenyl)-1-[(3~{S})-3-(6-oxidanyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]ethanone
YTI
YTI
Name:(3R,5R)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-3-yl dihydrogen phosphate
Formula:C9 H13 N2 O7 P
SMILES:O=P(O)(O)OC1COC(C1)N1C=C(C)C(=O)NC1=O
InChi:InChI=1S/C9H13N2O7P/c1-5-3-11(9(13)10-8(5)12)7-2-6(4-17-7)18-19(14,15)16/h3,6-7H,2,4H2,1H3,(H,10,12,13)(H2,14,15,16)/t6-,7-/m1/s1
Definition date:2023-06-20
Last modified:2024-08-23
Release date:2024-08-28
Identifier:(3R,5R)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-3-yl dihydrogen phosphate
SKC
SKC
Name:(2E,4aR,7aS)-6-[3-(4-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
Formula:C24 H20 Cl F2 N5 O
SMILES:Clc1ccc(cc1)c1cccnc1N1CC2(NC(=N)N(C)C(=O)C2C1)c1cc(F)ccc1F
InChi:InChI=1S/C24H20ClF2N5O/c1-31-22(33)19-12-32(21-17(3-2-10-29-21)14-4-6-15(25)7-5-14)13-24(19,30-23(31)28)18-11-16(26)8-9-20(18)27/h2-11,19H,12-13H2,1H3,(H2,28,30)/t19-,24+/m0/s1
Definition date:2023-08-28
Last modified:2024-08-23
Release date:2024-08-28
Identifier:(2E,4aR,7aS)-6-[3-(4-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
W8E
W8E
Name:3-[(2~{S},3~{R})-7-ethoxy-2-(3-ethoxy-4-methoxy-phenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol
Formula:C23 H30 O6
SMILES:CCOc1cc(ccc1OC)[CH]2Oc3c(OCC)cc(CCCO)cc3[CH]2CO
InChi:InChI=1S/C23H30O6/c1-4-27-20-13-16(8-9-19(20)26-3)22-18(14-25)17-11-15(7-6-10-24)12-21(28-5-2)23(17)29-22/h8-9,11-13,18,22,24-25H,4-7,10,14H2,1-3H3/t18-,22+/m0/s1
Definition date:2023-09-21
Last modified:2024-08-23
Release date:2024-08-28
Identifier:3-[(2~{S},3~{R})-7-ethoxy-2-(3-ethoxy-4-methoxy-phenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol
W8O
W8O
Name:3-[(2~{S},3~{R})-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol
Formula:C21 H26 O6
SMILES:COc1ccc(cc1OC)[CH]2Oc3c(OC)cc(CCCO)cc3[CH]2CO
InChi:InChI=1S/C21H26O6/c1-24-17-7-6-14(11-18(17)25-2)20-16(12-23)15-9-13(5-4-8-22)10-19(26-3)21(15)27-20/h6-7,9-11,16,20,22-23H,4-5,8,12H2,1-3H3/t16-,20+/m0/s1
Definition date:2023-09-21
Last modified:2024-08-23
Release date:2024-08-28
Identifier:3-[(2~{S},3~{R})-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol
WCN
WCN
Name:(4P)-N-{5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl}-4-(2-methoxyphenyl)pyridine-3-carboxamide
Formula:C22 H17 Cl N4 O3 S
SMILES:COc1ccccc1c1ccncc1C(=O)Nc1nnc(OCc2ccc(Cl)cc2)s1
InChi:InChI=1S/C22H17ClN4O3S/c1-29-19-5-3-2-4-17(19)16-10-11-24-12-18(16)20(28)25-21-26-27-22(31-21)30-13-14-6-8-15(23)9-7-14/h2-12H,13H2,1H3,(H,25,26,28)
Definition date:2023-05-11
Last modified:2024-08-23
Release date:2024-08-28
Identifier:(4P)-N-{5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl}-4-(2-methoxyphenyl)pyridine-3-carboxamide
VI7
VI7
Name:5-[4-(4-chlorophenoxy)phenyl]-1H-pyrazol-3-amine
Formula:C15 H12 Cl N3 O
SMILES:Nc1cc([NH]n1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChi:InChI=1S/C15H12ClN3O/c16-11-3-7-13(8-4-11)20-12-5-1-10(2-6-12)14-9-15(17)19-18-14/h1-9H,(H3,17,18,19)
Definition date:2023-09-12
Last modified:2024-08-23
Release date:2024-08-28
Identifier:5-[4-(4-chlorophenoxy)phenyl]-1H-pyrazol-3-amine
U00
U00
Name:3-[4-[3-[3,4-dimethoxy-5-[[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]methoxy]phenyl]carbonyloxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate
Formula:C37 H48 N3 O12
SMILES:COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OCc4ccc(cc4)[N](O)=O)c3)CC2
InChi:InChI=1S/C37H48N3O12/c1-45-30-21-27(22-31(46-2)34(30)48-4)36(41)50-19-7-15-38-13-6-14-39(18-17-38)16-8-20-51-37(42)28-23-32(47-3)35(49-5)33(24-28)52-25-26-9-11-29(12-10-26)40(43)44/h9-12,21-24H,6-8,13-20,25H2,1-5H3,(H,43,44)
Definition date:2023-08-28
Last modified:2024-08-23
Release date:2024-08-28
Identifier:3-[4-[3-[3,4-dimethoxy-5-[[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]methoxy]phenyl]carbonyloxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate
A1H0P
A1H0P
Name:3-O-sulfo-alpha-D-mannopyranose
Formula:C6 H12 O9 S
SMILES:OC[CH]1O[CH](O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O
InChi:InChI=1S/C6H12O9S/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4+,5+,6+/m1/s1
Synonyms:[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-yl] hydrogen sulfate
Definition date:2023-12-16
Last modified:2024-08-23
Release date:2024-08-28
Identifier:[(2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-yl] hydrogen sulfate

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数据于2025-10-15公开中

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