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A1ARA
A1ARA
Name:tert-butyl (3R)-3-({5-[(Z)-(5-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl}carbamoyl)piperazine-1-carboxylate
Formula:C34 H39 F N6 O5
SMILES:Fc1ccc(cc1)C(C)NC(=O)c1ccc2NC(=O)C(=C/c3[NH]c(C)c(NC(=O)C4CN(CCN4)C(=O)OC(C)(C)C)c3C)c2c1
InChi:InChI=1S/C34H39FN6O5/c1-18-27(37-20(3)29(18)40-32(44)28-17-41(14-13-36-28)33(45)46-34(4,5)6)16-25-24-15-22(9-12-26(24)39-31(25)43)30(42)38-19(2)21-7-10-23(35)11-8-21/h7-12,15-16,19,28,36-37H,13-14,17H2,1-6H3,(H,38,42)(H,39,43)(H,40,44)/t19-,28-/m1/s1
Definition date:2024-05-13
Last modified:2025-11-07
Release date:2025-11-12
Identifier:tert-butyl (3R)-3-({5-[(Z)-(5-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl}carbamoyl)piperazine-1-carboxylate
A1ARB
A1ARB
Name:(3Z)-3-({3,5-dimethyl-4-[(4-methylpiperidin-4-yl)carbamoyl]-1H-pyrrol-2-yl}methylidene)-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide
Formula:C31 H35 N5 O3
SMILES:O=C(NC1(C)CCNCC1)c1c(C)c(/C=C2/C3=CC(=CCC3=NC2=O)C(=O)NC(C)c2ccccc2)[NH]c1C
InChi:InChI=1S/C31H35N5O3/c1-18-26(33-20(3)27(18)30(39)36-31(4)12-14-32-15-13-31)17-24-23-16-22(10-11-25(23)35-29(24)38)28(37)34-19(2)21-8-6-5-7-9-21/h5-10,16-17,19,32-33H,11-15H2,1-4H3,(H,34,37)(H,36,39)/b24-17-/t19-/m1/s1
Definition date:2024-05-13
Last modified:2025-11-07
Release date:2025-11-12
Identifier:(3Z)-3-({3,5-dimethyl-4-[(4-methylpiperidin-4-yl)carbamoyl]-1H-pyrrol-2-yl}methylidene)-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide
A1ARE
A1ARE
Name:(3Z)-3-[(4-{[(2S)-1-methoxypropan-2-yl]carbamoyl}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide
Formula:C29 H32 N4 O4
SMILES:CC(COC)NC(=O)c1c(C)[NH]c(/C=C2C(=O)N=C3CC=C(C=C23)C(=O)NC(C)c2ccccc2)c1C
InChi:InChI=1S/C29H32N4O4/c1-16(15-37-5)30-29(36)26-17(2)25(31-19(26)4)14-23-22-13-21(11-12-24(22)33-28(23)35)27(34)32-18(3)20-9-7-6-8-10-20/h6-11,13-14,16,18,31H,12,15H2,1-5H3,(H,30,36)(H,32,34)/b23-14-/t16-,18+/m0/s1
Definition date:2024-05-13
Last modified:2025-11-07
Release date:2025-11-12
Identifier:(3Z)-3-[(4-{[(2S)-1-methoxypropan-2-yl]carbamoyl}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide
A1ARF
A1ARF
Name:(3Z)-3-[(4-{[(2R)-2-methoxypropyl]carbamoyl}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide
Formula:C29 H32 N4 O4
SMILES:CC(OC)CNC(=O)c1c(C)[NH]c(/C=C2C(=O)N=C3CC=C(C=C23)C(=O)NC(C)c2ccccc2)c1C
InChi:InChI=1S/C29H32N4O4/c1-16(37-5)15-30-29(36)26-17(2)25(31-19(26)4)14-23-22-13-21(11-12-24(22)33-28(23)35)27(34)32-18(3)20-9-7-6-8-10-20/h6-11,13-14,16,18,31H,12,15H2,1-5H3,(H,30,36)(H,32,34)/b23-14-/t16-,18-/m1/s1
Definition date:2024-05-13
Last modified:2025-11-07
Release date:2025-11-12
Identifier:(3Z)-3-[(4-{[(2R)-2-methoxypropyl]carbamoyl}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide
A1BGB
A1BGB
Name:2-(4-benzyl-1-oxophthalazin-2(1H)-yl)-N-(2,6-dimethylphenyl)acetamide
Formula:C25 H23 N3 O2
SMILES:Cc1cccc(C)c1NC(=O)CN1N=C(Cc2ccccc2)c2ccccc2C1=O
InChi:InChI=1S/C25H23N3O2/c1-17-9-8-10-18(2)24(17)26-23(29)16-28-25(30)21-14-7-6-13-20(21)22(27-28)15-19-11-4-3-5-12-19/h3-14H,15-16H2,1-2H3,(H,26,29)
Definition date:2024-11-08
Last modified:2025-11-07
Release date:2025-11-12
Identifier:2-(4-benzyl-1-oxophthalazin-2(1H)-yl)-N-(2,6-dimethylphenyl)acetamide
A1EFQ
A1EFQ
Name:1-(1H-pyrazol-3-yl)ethanone
Formula:C5 H6 N2 O
SMILES:CC(=O)c1cc[nH]n1
InChi:InChI=1S/C5H6N2O/c1-4(8)5-2-3-6-7-5/h2-3H,1H3,(H,6,7)
Definition date:2024-11-12
Last modified:2025-11-07
Release date:2025-11-12
Identifier:1-(1~{H}-pyrazol-3-yl)ethanone
A1EJD
A1EJD
Name:[(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-diphosphonooxy-oxolan-2-yl]methyl dihydrogen phosphate
Formula:C9 H15 N2 O15 P3
SMILES:O[P](O)(=O)OC[CH]1O[CH]([CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O)N2C=CC(=O)NC2=O
InChi:InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(13)10-5)8-7(26-29(20,21)22)6(25-28(17,18)19)4(24-8)3-23-27(14,15)16/h1-2,4,6-8H,3H2,(H,10,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,8-/m1/s1
Synonyms:3h-Uridine tri-phosphate
Definition date:2025-01-14
Last modified:2025-11-07
Release date:2025-11-12
Identifier:[(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-diphosphonooxy-oxolan-2-yl]methyl dihydrogen phosphate
A1EJE
A1EJE
Name:[[(3~{a}~{R},5~{R},6~{R},6~{a}~{R})-2,6-bis(oxidanyl)-2-oxidanylidene-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3,2]dioxaphosphol-5-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formula:C15 H22 N5 O16 P3
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]5O[P](O)(=O)O[CH]5[CH]4O)[CH](O)[CH]3O
InChi:InChI=1S/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
Definition date:2025-01-14
Last modified:2025-11-07
Release date:2025-11-12
Identifier:[[(3~{a}~{R},5~{R},6~{R},6~{a}~{R})-2,6-bis(oxidanyl)-2-oxidanylidene-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3,2]dioxaphosphol-5-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
A1EN5
A1EN5
Name:~{N}-[5-(4-oxidanylidene-3-propyl-quinazolin-6-yl)pyridin-2-yl]pentanamide
Formula:C21 H24 N4 O2
SMILES:CCCCC(=O)Nc1ccc(cn1)c2ccc3N=CN(CCC)C(=O)c3c2
InChi:InChI=1S/C21H24N4O2/c1-3-5-6-20(26)24-19-10-8-16(13-22-19)15-7-9-18-17(12-15)21(27)25(11-4-2)14-23-18/h7-10,12-14H,3-6,11H2,1-2H3,(H,22,24,26)
Definition date:2025-03-26
Last modified:2025-11-07
Release date:2025-11-12
Identifier:~{N}-[5-(4-oxidanylidene-3-propyl-quinazolin-6-yl)pyridin-2-yl]pentanamide
A1ESA
A1ESA
Name:Gepirone
Formula:C19 H29 N5 O2
SMILES:CC1(C)CC(=O)N(CCCCN2CCN(CC2)c3ncccn3)C(=O)C1
InChi:InChI=1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3
Definition date:2025-06-24
Last modified:2025-11-07
Release date:2025-11-12
Identifier:4,4-dimethyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione
A1ESE
A1ESE
Name:(7~{R})-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol
Formula:C16 H25 N O
SMILES:CCCN(CCC)[CH]1CCc2cccc(O)c2C1
InChi:InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3/t14-/m1/s1
Definition date:2025-06-24
Last modified:2025-11-07
Release date:2025-11-12
Identifier:(7~{R})-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol
A1CD1
A1CD1
Name:2-(5-methylthiophen-2-yl)ethan-1-amine
Formula:C7 H11 N S
SMILES:Cc1ccc(CCN)s1
InChi:InChI=1S/C7H11NS/c1-6-2-3-7(9-6)4-5-8/h2-3H,4-5,8H2,1H3
Definition date:2025-05-21
Last modified:2025-11-07
Release date:2025-11-12
Identifier:2-(5-methylthiophen-2-yl)ethan-1-amine
A1CDU
A1CDU
Name:(2S)-2-hydroxy-3-phenylpropanamide
Formula:C9 H11 N O2
SMILES:OC(Cc1ccccc1)C(N)=O
InChi:InChI=1S/C9H11NO2/c10-9(12)8(11)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H2,10,12)/t8-/m0/s1
Definition date:2025-05-21
Last modified:2025-11-07
Release date:2025-11-12
Identifier:(2S)-2-hydroxy-3-phenylpropanamide
A1CDV
A1CDV
Name:2-amino-5-bromopyridine-3-carboxamide
Formula:C6 H6 Br N3 O
SMILES:O=C(N)c1cc(Br)cnc1N
InChi:InChI=1S/C6H6BrN3O/c7-3-1-4(6(9)11)5(8)10-2-3/h1-2H,(H2,8,10)(H2,9,11)
Definition date:2025-05-21
Last modified:2025-11-07
Release date:2025-11-12
Identifier:2-amino-5-bromopyridine-3-carboxamide
A1CDY
A1CDY
Name:N,5-dimethyl-1,3,4-thiadiazol-2-amine
Formula:C4 H7 N3 S
SMILES:Cc1nnc(NC)s1
InChi:InChI=1S/C4H7N3S/c1-3-6-7-4(5-2)8-3/h1-2H3,(H,5,7)
Definition date:2025-05-21
Last modified:2025-11-07
Release date:2025-11-12
Identifier:N,5-dimethyl-1,3,4-thiadiazol-2-amine
A1CDZ
A1CDZ
Name:4-[2-(methylamino)ethyl]benzonitrile
Formula:C10 H12 N2
SMILES:N#Cc1ccc(CCNC)cc1
InChi:InChI=1S/C10H12N2/c1-12-7-6-9-2-4-10(8-11)5-3-9/h2-5,12H,6-7H2,1H3
Definition date:2025-05-21
Last modified:2025-11-07
Release date:2025-11-12
Identifier:4-[2-(methylamino)ethyl]benzonitrile
A1CMV
A1CMV
Name:4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
Formula:C29 H33 Cl N2 O2
SMILES:CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
InChi:InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
Definition date:2025-08-07
Last modified:2025-11-07
Release date:2025-11-12
Identifier:4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
A1CNU
A1CNU
Name:cyclopropyl[(4R,5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
Formula:C15 H14 F N3 O
SMILES:FC1CC(c2ccccc2)n2nc(nc12)C(=O)C1CC1
InChi:InChI=1S/C15H14FN3O/c16-11-8-12(9-4-2-1-3-5-9)19-15(11)17-14(18-19)13(20)10-6-7-10/h1-5,10-12H,6-8H2/t11-,12-/m0/s1
Definition date:2025-08-19
Last modified:2025-11-07
Release date:2025-11-12
Identifier:cyclopropyl[(4R,5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
A1CNV
A1CNV
Name:methyl 1-[(2,6-dichlorophenyl)methyl]-1H-pyrazole-3-carboxylate
Formula:C12 H10 Cl2 N2 O2
SMILES:O=C(OC)c1ccn(Cc2c(Cl)cccc2Cl)n1
InChi:InChI=1S/C12H10Cl2N2O2/c1-18-12(17)11-5-6-16(15-11)7-8-9(13)3-2-4-10(8)14/h2-6H,7H2,1H3
Definition date:2025-08-19
Last modified:2025-11-07
Release date:2025-11-12
Identifier:methyl 1-[(2,6-dichlorophenyl)methyl]-1H-pyrazole-3-carboxylate
A1CU7
A1CU7
Name:(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(1E)-3-(morpholin-4-yl)-3-oxoprop-1-en-1-yl]-1H-pyrrole-3-carboxamide
Formula:C27 H24 Cl2 F2 N4 O4
SMILES:O=C(/C=C/c1[NH]cc(C(=O)NC(CC(N)=O)c2ccc(F)c(Cl)c2)c1c1ccc(Cl)cc1F)N1CCOCC1
InChi:InChI=1S/C27H24Cl2F2N4O4/c28-16-2-3-17(21(31)12-16)26-18(14-33-22(26)5-6-25(37)35-7-9-39-10-8-35)27(38)34-23(13-24(32)36)15-1-4-20(30)19(29)11-15/h1-6,11-12,14,23,33H,7-10,13H2,(H2,32,36)(H,34,38)/b6-5+/t23-/m0/s1
Definition date:2025-09-23
Last modified:2025-11-07
Release date:2025-11-12
Identifier:(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(1E)-3-(morpholin-4-yl)-3-oxoprop-1-en-1-yl]-1H-pyrrole-3-carboxamide
A1CVQ
A1CVQ
Name:(4P)-4-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-cyanoethyl]-5-[(1E)-3-oxo-3-(piperidin-1-yl)prop-1-en-1-yl]-1H-pyrrole-3-carboxamide
Formula:C28 H24 Cl2 F2 N4 O2
SMILES:O=C(/C=C/c1[NH]cc(C(=O)NC(CC#N)c2ccc(F)c(Cl)c2)c1c1ccc(Cl)cc1F)N1CCCCC1
InChi:InChI=1S/C28H24Cl2F2N4O2/c29-18-5-6-19(23(32)15-18)27-20(16-34-25(27)8-9-26(37)36-12-2-1-3-13-36)28(38)35-24(10-11-33)17-4-7-22(31)21(30)14-17/h4-9,14-16,24,34H,1-3,10,12-13H2,(H,35,38)/b9-8+/t24-/m0/s1
Definition date:2025-09-24
Last modified:2025-11-07
Release date:2025-11-12
Identifier:(4P)-4-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-cyanoethyl]-5-[(1E)-3-oxo-3-(piperidin-1-yl)prop-1-en-1-yl]-1H-pyrrole-3-carboxamide
M5Q
M5Q
Name:[(1S)-1-[(2S,3R,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]ethyl] dihydrogen phosphate
Formula:C11 H18 N3 O8 P
SMILES:CO[CH]1[CH](O)[CH](O[CH]1N2C=CC(=NC2=O)N)[CH](C)O[P](O)(O)=O
InChi:InChI=1S/C11H18N3O8P/c1-5(22-23(17,18)19)8-7(15)9(20-2)10(21-8)14-4-3-6(12)13-11(14)16/h3-5,7-10,15H,1-2H3,(H2,12,13,16)(H2,17,18,19)/t5-,7+,8+,9+,10+/m0/s1
Definition date:2022-12-15
Last modified:2025-11-07
Release date:2025-11-12
Identifier:[(1~{S})-1-[(2~{S},3~{R},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]ethyl] dihydrogen phosphate
A1I08
A1I08
Name:[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (3~{S})-3-(propanoylamino)piperidine-1-carboxylate
Formula:C19 H29 N7 O13 P2
SMILES:CCC(=O)N[CH]1CCCN(C1)C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N
InChi:InChI=1S/C19H29N7O13P2/c1-2-11(27)22-9-4-3-5-25(6-9)19(30)38-14-10(7-36-41(34,35)39-40(31,32)33)37-17(13(14)28)26-8-21-12-15(26)23-18(20)24-16(12)29/h8-10,13-14,17,28H,2-7H2,1H3,(H,22,27)(H,34,35)(H2,31,32,33)(H3,20,23,24,29)
Definition date:2025-02-05
Last modified:2025-11-07
Release date:2025-11-12
Identifier:[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (3~{S})-3-(propanoylamino)piperidine-1-carboxylate
A1I1U
A1I1U
Name:8-[3-(6-cyano-1~{H}-indol-2-yl)-5-[[1-[2-(methylamino)phenyl]carbonylpiperidin-4-yl]amino]-1,2,4-triazol-1-yl]octanoic acid
Formula:C32 H38 N8 O3
SMILES:CNc1ccccc1C(=O)N2CCC(CC2)Nc3nc(nn3CCCCCCCC(O)=O)c4[nH]c5cc(ccc5c4)C#N
InChi:InChI=1S/C32H38N8O3/c1-34-26-10-7-6-9-25(26)31(43)39-17-14-24(15-18-39)35-32-37-30(28-20-23-13-12-22(21-33)19-27(23)36-28)38-40(32)16-8-4-2-3-5-11-29(41)42/h6-7,9-10,12-13,19-20,24,34,36H,2-5,8,11,14-18H2,1H3,(H,41,42)(H,35,37,38)
Definition date:2025-02-13
Last modified:2025-11-07
Release date:2025-11-12
Identifier:8-[3-(6-cyano-1~{H}-indol-2-yl)-5-[[1-[2-(methylamino)phenyl]carbonylpiperidin-4-yl]amino]-1,2,4-triazol-1-yl]octanoic acid
A1I3U
A1I3U
Name:1-ethanoylpiperidine-4-carboxamide
Formula:C8 H14 N2 O2
SMILES:CC(=O)N1CCC(CC1)C(N)=O
InChi:InChI=1S/C8H14N2O2/c1-6(11)10-4-2-7(3-5-10)8(9)12/h7H,2-5H2,1H3,(H2,9,12)
Definition date:2025-02-18
Last modified:2025-11-07
Release date:2025-11-12
Identifier:1-ethanoylpiperidine-4-carboxamide

245663

数据于2025-12-03公开中

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