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A1IGE
A1IGE
Name:(3~{a}~{S})-1-(2-methoxypyridin-4-yl)-6,7-dimethyl-3~{a}-oxidanyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
Formula:C19 H19 N3 O3
SMILES:COc1cc(ccn1)N2CC[C]3(O)C(=O)c4cc(C)c(C)cc4N=C23
InChi:InChI=1S/C19H19N3O3/c1-11-8-14-15(9-12(11)2)21-18-19(24,17(14)23)5-7-22(18)13-4-6-20-16(10-13)25-3/h4,6,8-10,24H,5,7H2,1-3H3/t19-/m1/s1
Definition date:2024-06-27
Last modified:2025-07-04
Release date:2025-07-09
Identifier:(3~{a}~{S})-1-(2-methoxypyridin-4-yl)-6,7-dimethyl-3~{a}-oxidanyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
A1IGF
A1IGF
Name:1-(3-bromanyl-4-methyl-phenyl)-2-(4-methylphenyl)imidazole
Formula:C17 H15 Br N2
SMILES:Cc1ccc(cc1)c2nccn2c3ccc(C)c(Br)c3
InChi:InChI=1S/C17H15BrN2/c1-12-3-6-14(7-4-12)17-19-9-10-20(17)15-8-5-13(2)16(18)11-15/h3-11H,1-2H3
Definition date:2024-06-28
Last modified:2025-07-04
Release date:2025-07-09
Identifier:1-(3-bromanyl-4-methyl-phenyl)-2-(4-methylphenyl)imidazole
A1IUI
A1IUI
Name:~{N}-[4-[(3~{R})-piperidin-3-yl]oxyphenyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-amine
Formula:C18 H20 N4 O
SMILES:C1CNC[CH](C1)Oc2ccc(Nc3ccnc4[nH]ccc34)cc2
InChi:InChI=1S/C18H20N4O/c1-2-15(12-19-9-1)23-14-5-3-13(4-6-14)22-17-8-11-21-18-16(17)7-10-20-18/h3-8,10-11,15,19H,1-2,9,12H2,(H2,20,21,22)/t15-/m1/s1
Definition date:2024-11-19
Last modified:2025-07-04
Release date:2025-07-09
Identifier:~{N}-[4-[(3~{R})-piperidin-3-yl]oxyphenyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-amine
A1BYX
A1BYX
Name:(3R)-3-{2-chloro-4'-[(1-methyl-1H-pyrazol-3-yl)methoxy][1,1'-biphenyl]-3-yl}piperidine-2,6-dione
Formula:C22 H20 Cl N3 O3
SMILES:Cn1ccc(COc2ccc(cc2)c2cccc(C3CCC(=O)NC3=O)c2Cl)n1
InChi:InChI=1S/C22H20ClN3O3/c1-26-12-11-15(25-26)13-29-16-7-5-14(6-8-16)17-3-2-4-18(21(17)23)19-9-10-20(27)24-22(19)28/h2-8,11-12,19H,9-10,13H2,1H3,(H,24,27,28)/t19-/m1/s1
Definition date:2025-03-04
Last modified:2025-07-04
Release date:2025-07-09
Identifier:(3R)-3-{2-chloro-4'-[(1-methyl-1H-pyrazol-3-yl)methoxy][1,1'-biphenyl]-3-yl}piperidine-2,6-dione
A1CBI
A1CBI
Name:1-[5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-2,3-dihydroindol-1-yl]ethanone
Formula:C10 H10 N2 O3
SMILES:[O-][N+](=O)c1cc2CCN(c2cc1)C(C)=O
InChi:InChI=1S/C10H10N2O3/c1-7(13)11-5-4-8-6-9(12(14)15)2-3-10(8)11/h2-3,6H,4-5H2,1H3
Definition date:2025-05-07
Last modified:2025-07-04
Release date:2025-07-09
Identifier:1-(5-nitro-2,3-dihydro-1H-indol-1-yl)ethan-1-one
A1CBJ
A1CBJ
Name:1-(propan-2-yl)-4-[(pyridin-2-yl)methyl]piperazine
Formula:C13 H21 N3
SMILES:CC(C)N1CCN(Cc2ccccn2)CC1
InChi:InChI=1S/C13H21N3/c1-12(2)16-9-7-15(8-10-16)11-13-5-3-4-6-14-13/h3-6,12H,7-11H2,1-2H3
Definition date:2025-05-07
Last modified:2025-07-04
Release date:2025-07-09
Identifier:1-(propan-2-yl)-4-[(pyridin-2-yl)methyl]piperazine
A1CBL
A1CBL
Name:1-[(2-fluorophenyl)methyl]-4-(propan-2-yl)piperazine
Formula:C14 H21 F N2
SMILES:CC(C)N1CCN(Cc2ccccc2F)CC1
InChi:InChI=1S/C14H21FN2/c1-12(2)17-9-7-16(8-10-17)11-13-5-3-4-6-14(13)15/h3-6,12H,7-11H2,1-2H3
Definition date:2025-05-07
Last modified:2025-07-04
Release date:2025-07-09
Identifier:1-[(2-fluorophenyl)methyl]-4-(propan-2-yl)piperazine
A1EL9
A1EL9
Name:(2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]butanoic acid
Formula:C33 H46 N2 O5
SMILES:CC[CH](NC(=O)N[C]1(C)CC[C]2(C)CC[C]3(C)C4=CC=C5C(=C(O)C(=O)C=C5[C]4(C)CC[C]3(C)[CH]2C1)C)C(O)=O
InChi:InChI=1S/C33H46N2O5/c1-8-22(27(38)39)34-28(40)35-30(4)13-11-29(3)12-15-32(6)24-10-9-20-19(2)26(37)23(36)17-21(20)31(24,5)14-16-33(32,7)25(29)18-30/h9-10,17,22,25,37H,8,11-16,18H2,1-7H3,(H,38,39)(H2,34,35,40)/t22?,25?,29-,30-,31+,32-,33+/m1/s1
Definition date:2025-02-18
Last modified:2025-07-04
Release date:2025-07-09
Identifier:(2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]butanoic acid
A1EOR
A1EOR
Name:(2~{R},4~{S})-2-[(1~{R})-1-[[(2~{R})-2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula:C16 H21 N3 O6 S
SMILES:CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2ccc(O)cc2)C(O)=O
InChi:InChI=1S/C16H21N3O6S/c1-16(2)11(15(24)25)19-13(26-16)10(14(22)23)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,13,19-20H,17H2,1-2H3,(H,18,21)(H,22,23)(H,24,25)/t9-,10+,11+,13-/m1/s1
Synonyms:Amoxicilloic acid
Definition date:2025-04-04
Last modified:2025-07-04
Release date:2025-07-09
Identifier:(2~{R},4~{S})-2-[(1~{R})-1-[[(2~{R})-2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
A1I6E
A1I6E
Name:2-(methylamino)pyridine-3-carboxamide
Formula:C7 H9 N3 O
SMILES:CNc1ncccc1C(N)=O
InChi:InChI=1S/C7H9N3O/c1-9-7-5(6(8)11)3-2-4-10-7/h2-4H,1H3,(H2,8,11)(H,9,10)
Definition date:2025-03-18
Last modified:2025-07-04
Release date:2025-07-09
Identifier:2-(methylamino)pyridine-3-carboxamide
A1IGQ
A1IGQ
Name:(4R)-4-phenyl-1,2-thiazolidine 1,1-dioxide
Formula:C9 H11 N O2 S
SMILES:O=[S]1(=O)C[CH](CN1)c2ccccc2
InChi:InChI=1S/C9H11NO2S/c11-13(12)7-9(6-10-13)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2/t9-/m0/s1
Definition date:2024-07-01
Last modified:2025-07-04
Release date:2025-07-09
Identifier:(4~{R})-4-phenyl-1,2-thiazolidine 1,1-dioxide
A1IGR
A1IGR
Name:1H-indole-3-carboxamide
Formula:C9 H8 N2 O
SMILES:NC(=O)c1c[nH]c2ccccc12
InChi:InChI=1S/C9H8N2O/c10-9(12)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H2,10,12)
Definition date:2024-07-01
Last modified:2025-07-04
Release date:2025-07-09
Identifier:1~{H}-indole-3-carboxamide
A1IGY
A1IGY
Name:(Z)-7-(4-chlorobenzyl)-1-(3-hydroxypropyl)-3-methyl-8-(4-(phenyldiazenyl)-3-(trifluoromethoxy)phenoxy)-3,7-dihydro-1H-purine-2,6-dione
Formula:C29 H24 Cl F3 N6 O5
SMILES:CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4ccc(N=Nc5ccccc5)c(OC(F)(F)F)c4)nc12
InChi:InChI=1S/C29H24ClF3N6O5/c1-37-25-24(26(41)38(28(37)42)14-5-15-40)39(17-18-8-10-19(30)11-9-18)27(34-25)43-21-12-13-22(23(16-21)44-29(31,32)33)36-35-20-6-3-2-4-7-20/h2-4,6-13,16,40H,5,14-15,17H2,1H3/b36-35-
Synonyms:7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[4-[(~{Z})-phenyldiazenyl]-3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
Definition date:2024-07-02
Last modified:2025-07-04
Release date:2025-07-09
Identifier:7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[4-[(~{Z})-phenyldiazenyl]-3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
A1JF7
A1JF7
Name:~{N}-(4-bromanyl-3-nitro-phenyl)-2-(1,2,3-triazol-1-yl)ethanamide
Formula:C10 H8 Br N5 O3
SMILES:[O-][N+](=O)c1cc(NC(=O)Cn2ccnn2)ccc1Br
InChi:InChI=1S/C10H8BrN5O3/c11-8-2-1-7(5-9(8)16(18)19)13-10(17)6-15-4-3-12-14-15/h1-5H,6H2,(H,13,17)
Definition date:2025-06-10
Last modified:2025-07-04
Release date:2025-07-09
Identifier:~{N}-(4-bromanyl-3-nitro-phenyl)-2-(1,2,3-triazol-1-yl)ethanamide
A1JF8
A1JF8
Name:~{N}-(5-cyclopentyl-1~{H}-pyrazol-3-yl)-4-fluoranyl-2-nitro-benzamide
Formula:C15 H15 F N4 O3
SMILES:[O-][N+](=O)c1cc(F)ccc1C(=O)Nc2cc([nH]n2)C3CCCC3
InChi:InChI=1S/C15H15FN4O3/c16-10-5-6-11(13(7-10)20(22)23)15(21)17-14-8-12(18-19-14)9-3-1-2-4-9/h5-9H,1-4H2,(H2,17,18,19,21)
Definition date:2025-06-10
Last modified:2025-07-04
Release date:2025-07-09
Identifier:~{N}-(5-cyclopentyl-1~{H}-pyrazol-3-yl)-4-fluoranyl-2-nitro-benzamide
A1JGB
A1JGB
Name:~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-2-pyridin-3-yl-~{N}-(thiophen-2-ylmethyl)ethanamide
Formula:C21 H20 N2 O S
SMILES:O=C(Cc1cccnc1)N(Cc2sccc2)C3Cc4ccccc4C3
InChi:InChI=1S/C21H20N2OS/c24-21(11-16-5-3-9-22-14-16)23(15-20-8-4-10-25-20)19-12-17-6-1-2-7-18(17)13-19/h1-10,14,19H,11-13,15H2
Definition date:2025-06-11
Last modified:2025-07-04
Release date:2025-07-09
Identifier:~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-2-pyridin-3-yl-~{N}-(thiophen-2-ylmethyl)ethanamide
A1JGO
A1JGO
Name:1-(benzimidazol-1-yl)-3-[(4~{S})-6-fluoranyl-3,4-dihydro-2~{H}-thiochromen-4-yl]urea
Formula:C17 H15 F N4 O S
SMILES:Fc1ccc2SCC[CH](NC(=O)Nn3cnc4ccccc34)c2c1
InChi:InChI=1S/C17H15FN4OS/c18-11-5-6-16-12(9-11)13(7-8-24-16)20-17(23)21-22-10-19-14-3-1-2-4-15(14)22/h1-6,9-10,13H,7-8H2,(H2,20,21,23)/t13-/m0/s1
Definition date:2025-06-12
Last modified:2025-07-04
Release date:2025-07-09
Identifier:1-(benzimidazol-1-yl)-3-[(4~{S})-6-fluoranyl-3,4-dihydro-2~{H}-thiochromen-4-yl]urea
A1JGR
A1JGR
Name:1-(2-cyclohexylethyl)-3-cyclopropyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
Formula:C17 H27 N3 O2
SMILES:Cc1onc(CN(CCC2CCCCC2)C(=O)NC3CC3)c1
InChi:InChI=1S/C17H27N3O2/c1-13-11-16(19-22-13)12-20(17(21)18-15-7-8-15)10-9-14-5-3-2-4-6-14/h11,14-15H,2-10,12H2,1H3,(H,18,21)
Definition date:2025-06-12
Last modified:2025-07-04
Release date:2025-07-09
Identifier:1-(2-cyclohexylethyl)-3-cyclopropyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
A1JGU
A1JGU
Name:3-(5-bromanylpyridin-3-yl)-1-[(1~{R})-1-phenylethyl]imidazolidine-2,4-dione
Formula:C16 H14 Br N3 O2
SMILES:C[CH](N1CC(=O)N(C1=O)c2cncc(Br)c2)c3ccccc3
InChi:InChI=1S/C16H14BrN3O2/c1-11(12-5-3-2-4-6-12)19-10-15(21)20(16(19)22)14-7-13(17)8-18-9-14/h2-9,11H,10H2,1H3/t11-/m1/s1
Definition date:2025-06-12
Last modified:2025-07-04
Release date:2025-07-09
Identifier:3-(5-bromanylpyridin-3-yl)-1-[(1~{R})-1-phenylethyl]imidazolidine-2,4-dione
A1JGV
A1JGV
Name:1-[[3,4-bis(fluoranyl)phenyl]methyl]-3-(5-bromanylpyridin-3-yl)imidazolidine-2,4-dione
Formula:C15 H10 Br F2 N3 O2
SMILES:Fc1ccc(CN2CC(=O)N(C2=O)c3cncc(Br)c3)cc1F
InChi:InChI=1S/C15H10BrF2N3O2/c16-10-4-11(6-19-5-10)21-14(22)8-20(15(21)23)7-9-1-2-12(17)13(18)3-9/h1-6H,7-8H2
Definition date:2025-06-12
Last modified:2025-07-04
Release date:2025-07-09
Identifier:1-[[3,4-bis(fluoranyl)phenyl]methyl]-3-(5-bromanylpyridin-3-yl)imidazolidine-2,4-dione
YVI
YVI
Name:6-THIOOCTANOIC ACID
Formula:C8 H16 O2 S
SMILES:OC(=O)CCCCC(S)CC
InChi:InChI=1S/C8H16O2S/c1-2-7(11)5-3-4-6-8(9)10/h7,11H,2-6H2,1H3,(H,9,10)/t7-/m0/s1
Synonyms:6-sulfanyloctanoic acid
Definition date:2024-01-22
Last modified:2025-07-04
Release date:2025-07-09
Identifier:(6S)-6-sulfanyloctanoic acid
A1IF3
A1IF3
Name:1-(3-bromanyl-4-methyl-phenyl)-2-(4-ethylphenyl)imidazole
Formula:C18 H17 Br N2
SMILES:CCc1ccc(cc1)c2nccn2c3ccc(C)c(Br)c3
InChi:InChI=1S/C18H17BrN2/c1-3-14-5-7-15(8-6-14)18-20-10-11-21(18)16-9-4-13(2)17(19)12-16/h4-12H,3H2,1-2H3
Definition date:2024-06-27
Last modified:2025-07-04
Release date:2025-07-09
Identifier:1-(3-bromanyl-4-methyl-phenyl)-2-(4-ethylphenyl)imidazole
A1B8D
A1B8D
Name:N-(2,1,3-benzoxadiazol-4-yl)-3-(4-methoxybenzene-1-sulfonamido)benzamide
Formula:C20 H16 N4 O5 S
SMILES:COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)Nc1cccc2nonc12
InChi:InChI=1S/C20H16N4O5S/c1-28-15-8-10-16(11-9-15)30(26,27)24-14-5-2-4-13(12-14)20(25)21-17-6-3-7-18-19(17)23-29-22-18/h2-12,24H,1H3,(H,21,25)
Definition date:2025-04-10
Last modified:2025-07-04
Release date:2025-07-09
Identifier:N-(2,1,3-benzoxadiazol-4-yl)-3-(4-methoxybenzene-1-sulfonamido)benzamide
VY9
VY9
Name:(3R)-3-(2-hydroxy-2-oxoethylamino)decanoic acid
Formula:C12 H23 N O4
SMILES:CCCCCCC[CH](CC(O)=O)NCC(O)=O
InChi:InChI=1S/C12H23NO4/c1-2-3-4-5-6-7-10(8-11(14)15)13-9-12(16)17/h10,13H,2-9H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1
Definition date:2023-09-03
Last modified:2025-07-03
Release date:2024-04-17
Identifier:(3~{R})-3-(2-hydroxy-2-oxoethylamino)decanoic acid
02X
02X
Name:(2S)-2-(propan-2-yl)butanedioic acid
Formula:C7 H12 O4
SMILES:O=C(O)C(CC(=O)O)C(C)C
InChi:InChI=1S/C7H12O4/c1-4(2)5(7(10)11)3-6(8)9/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m0/s1
Synonyms:2-Isopropylmaleic acid
Definition date:2011-07-12
Last modified:2025-06-30
Identifier:(2S)-2-(propan-2-yl)butanedioic acid

238582

数据于2025-07-09公开中

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