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A1JLP
A1JLP
Name:1-(3,5-dihydro-2~{H}-1,4-benzothiazepin-4-yl)ethanone
Formula:C11 H13 N O S
SMILES:CC(=O)N1CCSc2ccccc2C1
InChi:InChI=1S/C11H13NOS/c1-9(13)12-6-7-14-11-5-3-2-4-10(11)8-12/h2-5H,6-8H2,1H3
Definition date:2025-07-29
Last modified:2025-08-08
Release date:2025-08-13
Identifier:1-(3,5-dihydro-2~{H}-1,4-benzothiazepin-4-yl)ethanone
8D5
8D5
Name:[(3~{R})-3-oxidanylpyrrolidin-1-yl]-[4-[2-[3-(trifluoromethyloxy)phenyl]-1,3-oxazol-5-yl]phenyl]methanone
Formula:C21 H17 F3 N2 O4
SMILES:O[CH]1CCN(C1)C(=O)c2ccc(cc2)c3oc(nc3)c4cccc(OC(F)(F)F)c4
InChi:InChI=1S/C21H17F3N2O4/c22-21(23,24)30-17-3-1-2-15(10-17)19-25-11-18(29-19)13-4-6-14(7-5-13)20(28)26-9-8-16(27)12-26/h1-7,10-11,16,27H,8-9,12H2/t16-/m1/s1
Definition date:2023-07-10
Last modified:2025-08-08
Release date:2025-08-13
Identifier:[(3~{R})-3-oxidanylpyrrolidin-1-yl]-[4-[2-[3-(trifluoromethyloxy)phenyl]-1,3-oxazol-5-yl]phenyl]methanone
8KE
8KE
Name:[1-[6-[(4-methoxyphenyl)amino]pyrimidin-4-yl]pyrazol-4-yl]-[(3S)-3-oxidanylpyrrolidin-1-yl]methanone
Formula:C19 H20 N6 O3
SMILES:COc1ccc(Nc2cc(ncn2)n3cc(cn3)C(=O)N4CC[CH](O)C4)cc1
InChi:InChI=1S/C19H20N6O3/c1-28-16-4-2-14(3-5-16)23-17-8-18(21-12-20-17)25-10-13(9-22-25)19(27)24-7-6-15(26)11-24/h2-5,8-10,12,15,26H,6-7,11H2,1H3,(H,20,21,23)/t15-/m0/s1
Definition date:2023-07-14
Last modified:2025-08-08
Release date:2025-08-13
Identifier:[1-[6-[(4-methoxyphenyl)amino]pyrimidin-4-yl]pyrazol-4-yl]-[(3~{S})-3-oxidanylpyrrolidin-1-yl]methanone
I3F
I3F
Name:[1-[6-[(4-methoxyphenyl)amino]pyrimidin-4-yl]pyrazol-4-yl]-[(3R)-3-oxidanylpyrrolidin-1-yl]methanone
Formula:C19 H20 N6 O3
SMILES:COc1ccc(Nc2cc(ncn2)n3cc(cn3)C(=O)N4CC[CH](O)C4)cc1
InChi:InChI=1S/C19H20N6O3/c1-28-16-4-2-14(3-5-16)23-17-8-18(21-12-20-17)25-10-13(9-22-25)19(27)24-7-6-15(26)11-24/h2-5,8-10,12,15,26H,6-7,11H2,1H3,(H,20,21,23)/t15-/m1/s1
Definition date:2023-07-26
Last modified:2025-08-08
Release date:2025-08-13
Identifier:[1-[6-[(4-methoxyphenyl)amino]pyrimidin-4-yl]pyrazol-4-yl]-[(3~{R})-3-oxidanylpyrrolidin-1-yl]methanone
FME
FME
Name:N-FORMYLMETHIONINE
Formula:C6 H11 N O3 S
SMILES:O=CNC(C(=O)O)CCSC
InChi:InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
Definition date:1999-07-08
Last modified:2025-08-04
Identifier:N-formyl-L-methionine
A1AVA
A1AVA
Name:2-acetamido-2,3-dideoxy-D-ribo-hexitol
Formula:C8 H17 N O5
SMILES:OC(CC(NC(C)=O)CO)C(O)CO
InChi:InChI=1S/C8H17NO5/c1-5(12)9-6(3-10)2-7(13)8(14)4-11/h6-8,10-11,13-14H,2-4H2,1H3,(H,9,12)/t6-,7+,8-/m1/s1
Definition date:2024-06-14
Last modified:2025-08-01
Release date:2025-08-06
Identifier:2-acetamido-2,3-dideoxy-D-ribo-hexitol
M70
M70
Name:(2S)-2-azanyl-3-(1-carbamimidoylpiperidin-4-yl)propanoic acid
Formula:C9 H18 N4 O2
SMILES:N[CH](CC1CCN(CC1)C(N)=N)C(O)=O
InChi:InChI=1S/C9H18N4O2/c10-7(8(14)15)5-6-1-3-13(4-2-6)9(11)12/h6-7H,1-5,10H2,(H3,11,12)(H,14,15)/t7-/m0/s1
Definition date:2017-01-24
Last modified:2025-08-01
Release date:2025-08-06
Identifier:(2~{S})-2-azanyl-3-(1-carbamimidoylpiperidin-4-yl)propanoic acid
A1BUJ
A1BUJ
Name:(6R,12R)-6-(5-bromofuran-2-yl)-7,9-dimethyl-8,10-dioxo-11-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]benzoxazine-2-carboxylic acid
Formula:C26 H18 Br N3 O6
SMILES:Brc1ccc(o1)C1Oc2ccc(cc2n2c(c3ccccc3)c3C(=O)N(C)C(=O)N(C)c3c12)C(=O)O
InChi:InChI=1S/C26H18BrN3O6/c1-28-21-19(24(31)29(2)26(28)34)20(13-6-4-3-5-7-13)30-15-12-14(25(32)33)8-9-16(15)36-23(22(21)30)17-10-11-18(27)35-17/h3-12,23H,1-2H3,(H,32,33)/t23-/m0/s1
Definition date:2025-01-24
Last modified:2025-08-01
Release date:2025-08-06
Identifier:(6R,12R)-6-(5-bromofuran-2-yl)-7,9-dimethyl-8,10-dioxo-11-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]benzoxazine-2-carboxylic acid
A1CEF
A1CEF
Name:5-(4-{[(2R)-6,6-dimethyl-1,4-dioxan-2-yl]methoxy}phenyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
Formula:C20 H21 F3 N2 O5
SMILES:NC(=O)C1=CC(=C(NC1=O)C(F)(F)F)c1ccc(OCC2COCC(C)(C)O2)cc1
InChi:InChI=1S/C20H21F3N2O5/c1-19(2)10-28-8-13(30-19)9-29-12-5-3-11(4-6-12)14-7-15(17(24)26)18(27)25-16(14)20(21,22)23/h3-7,13H,8-10H2,1-2H3,(H2,24,26)(H,25,27)
Definition date:2025-05-28
Last modified:2025-08-01
Release date:2025-08-06
Identifier:5-(4-{[(2R)-6,6-dimethyl-1,4-dioxan-2-yl]methoxy}phenyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
A1CEM
A1CEM
Name:5-{4-[(morpholin-4-yl)methyl]phenyl}-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
Formula:C18 H18 F3 N3 O3
SMILES:NC(=O)C1=CC(=C(NC1=O)C(F)(F)F)c1ccc(cc1)CN1CCOCC1
InChi:InChI=1S/C18H18F3N3O3/c19-18(20,21)15-13(9-14(16(22)25)17(26)23-15)12-3-1-11(2-4-12)10-24-5-7-27-8-6-24/h1-4,9H,5-8,10H2,(H2,22,25)(H,23,26)
Definition date:2025-05-29
Last modified:2025-08-01
Release date:2025-08-06
Identifier:5-{4-[(morpholin-4-yl)methyl]phenyl}-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
A1CF8
A1CF8
Name:Tavaborole
Formula:C7 H6 B F O2
SMILES:OB1OCc2cc(F)ccc12
InChi:InChI=1S/C7H6BFO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2
Synonyms:5-fluoro-2,1-benzoxaborol-1(3H)-ol
Definition date:2025-06-10
Last modified:2025-08-01
Release date:2025-08-06
Identifier:5-fluoro-2,1-benzoxaborol-1(3H)-ol
A1ELK
A1ELK
Name:3-[4-[(1~{S},5~{R})-3-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoranyl-phenyl]-4~{H}-1,2,4-oxadiazol-5-one
Formula:C28 H25 Cl2 F N4 O4
SMILES:Fc1cc(ccc1C2=NOC(=O)N2)N3[CH]4CC[CH]3C[CH](C4)OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7
InChi:InChI=1S/C28H25Cl2FN4O4/c29-21-2-1-3-22(30)24(21)25-20(26(38-33-25)14-4-5-14)13-37-18-10-15-6-7-16(11-18)35(15)17-8-9-19(23(31)12-17)27-32-28(36)39-34-27/h1-3,8-9,12,14-16,18H,4-7,10-11,13H2,(H,32,34,36)/t15-,16+,18+
Synonyms:Linafexor
Definition date:2025-02-08
Last modified:2025-08-01
Release date:2025-08-06
Identifier:3-[4-[(1~{S},5~{R})-3-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoranyl-phenyl]-4~{H}-1,2,4-oxadiazol-5-one
A1H8R
A1H8R
Name:[(3~{S})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]methanamine
Formula:C8 H10 B N O2
SMILES:NC[CH]1O[B-](O)c2ccccc12
InChi:InChI=1S/C8H11BNO2/c10-5-8-6-3-1-2-4-7(6)9(11)12-8/h1-4,8-9,11H,5,10H2/q-1/t8-,9-/m1/s1
Definition date:2024-04-18
Last modified:2025-08-01
Release date:2025-08-06
Identifier:[(3~{S})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]methanamine
A1I1B
A1I1B
Name:(2~{S})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-phenyl-propanoic acid
Formula:C31 H41 N7 O6
SMILES:CC(C)C[CH](NC(=O)[CH](NC(=O)N[CH](Cc1ccccc1)C(O)=O)[CH]2CCN=C(N)N2)C(=O)N[CH](Cc3ccccc3)C=O
InChi:InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23-,24-,25-,26-/m0/s1
Definition date:2025-02-06
Last modified:2025-08-01
Release date:2025-08-06
Identifier:(2~{S})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-phenyl-propanoic acid
A1I1R
A1I1R
Name:(4~{S})-2-azanyl-4-methyl-4-[3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
Formula:C21 H24 N8 O S
SMILES:C[CH]1CNCCN1c2nccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45
InChi:InChI=1S/C21H24N8OS/c1-12-11-24-8-9-29(12)20-25-7-5-14(26-20)18-27-19(30-28-18)21(2)6-3-4-15-16(21)13(10-22)17(23)31-15/h5,7,12,24H,3-4,6,8-9,11,23H2,1-2H3/t12-,21-/m0/s1
Definition date:2025-02-11
Last modified:2025-08-01
Release date:2025-08-06
Identifier:(4~{S})-2-azanyl-4-methyl-4-[3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
A1I1Z
A1I1Z
Name:(4~{S})-2-azanyl-4-methyl-4-[3-[2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
Formula:C22 H25 N7 O2 S
SMILES:CN1CCC[CH]1COc2nccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45
InChi:InChI=1S/C22H25N7O2S/c1-22(8-3-6-16-17(22)14(11-23)18(24)32-16)20-27-19(28-31-20)15-7-9-25-21(26-15)30-12-13-5-4-10-29(13)2/h7,9,13H,3-6,8,10,12,24H2,1-2H3/t13-,22-/m0/s1
Definition date:2025-02-14
Last modified:2025-08-01
Release date:2025-08-06
Identifier:(4~{S})-2-azanyl-4-methyl-4-[3-[2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
A1IJP
A1IJP
Name:8-azanyl-5-(2-phenylethyl)quinoline-2-carbaldehyde
Formula:C18 H16 N2 O2
SMILES:Nc1ccc(CCc2ccccc2)c3ccc(nc13)C(O)=O
InChi:InChI=1S/C18H16N2O2/c19-15-10-8-13(7-6-12-4-2-1-3-5-12)14-9-11-16(18(21)22)20-17(14)15/h1-5,8-11H,6-7,19H2,(H,21,22)
Definition date:2024-08-01
Last modified:2025-08-01
Release date:2025-08-06
Identifier:8-azanyl-5-(2-phenylethyl)quinoline-2-carboxylic acid
A1IJQ
A1IJQ
Name:8-azanylquinoline-2-carboxylic acid
Formula:C10 H8 N2 O2
SMILES:Nc1cccc2ccc(nc12)C(O)=O
InChi:InChI=1S/C10H8N2O2/c11-7-3-1-2-6-4-5-8(10(13)14)12-9(6)7/h1-5H,11H2,(H,13,14)
Definition date:2024-08-01
Last modified:2025-08-01
Release date:2025-08-06
Identifier:8-azanylquinoline-2-carboxylic acid
A1L6Z
A1L6Z
Name:(4~{a}~{S},5~{S},5~{a}~{R},6~{S},8~{a}~{R},9~{S},9~{a}~{S})-3,6,9-trimethyl-5-[(1~{S},2~{R})-2-methyl-4-(3-methylfuran-2-yl)-1-oxidanyl-butyl]-3,4,5~{a},6,7,8,8~{a},9-octahydro-2~{H}-cyclopenta[g]chromene-4~{a},5,9~{a}-triol
Formula:C25 H40 O6
SMILES:C[CH]1CO[C]2(O)[CH](C)[CH]3CC[CH](C)[CH]3[C](O)([CH](O)[CH](C)CCc4occc4C)[C]2(O)C1
InChi:InChI=1S/C25H40O6/c1-14-12-23(27)24(28,22(26)17(4)7-9-20-15(2)10-11-30-20)21-16(3)6-8-19(21)18(5)25(23,29)31-13-14/h10-11,14,16-19,21-22,26-29H,6-9,12-13H2,1-5H3/t14-,16+,17-,18+,19+,21-,22+,23+,24+,25+/m1/s1
Definition date:2024-12-19
Last modified:2025-08-01
Release date:2025-08-06
Identifier:(4~{a}~{S},5~{S},5~{a}~{R},6~{S},8~{a}~{R},9~{S},9~{a}~{S})-3,6,9-trimethyl-5-[(1~{S},2~{R})-2-methyl-4-(3-methylfuran-2-yl)-1-oxidanyl-butyl]-3,4,5~{a},6,7,8,8~{a},9-octahydro-2~{H}-cyclopenta[g]chromene-4~{a},5,9~{a}-triol
A1MA8
A1MA8
Name:CBL0137
Formula:C21 H24 N2 O2
SMILES:CC(C)NCCn1c2ccc(cc2c3cc(ccc13)C(C)=O)C(C)=O
InChi:InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3
Synonyms:1-[6-ethanoyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone
Definition date:2025-07-25
Last modified:2025-08-01
Release date:2025-08-06
Identifier:1-[6-ethanoyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone
A1MA9
A1MA9
Name:8-CF3-2'F-riboguanosine monophosphate
Formula:C11 H12 F4 N5 O7 P
SMILES:NC1=Nc2n([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F)c(nc2C(=O)N1)C(F)(F)F
InChi:InChI=1S/C11H12F4N5O7P/c12-3-5(21)2(1-26-28(23,24)25)27-8(3)20-6-4(7(22)19-10(16)18-6)17-9(20)11(13,14)15/h2-3,5,8,21H,1H2,(H2,23,24,25)(H3,16,18,19,22)/t2-,3-,5-,8-/m1/s1
Synonyms:[(2~{R},3~{R},4~{R},5~{R})-5-[2-azanyl-6-oxidanylidene-8-(trifluoromethyl)-1~{H}-purin-9-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Definition date:2025-07-25
Last modified:2025-08-01
Release date:2025-08-06
Identifier:[(2~{R},3~{R},4~{R},5~{R})-5-[2-azanyl-6-oxidanylidene-8-(trifluoromethyl)-1~{H}-purin-9-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
C2A
C2A
Name:1-(3-CHLOROPHENYL)METHANAMINE
Formula:C7 H8 Cl N
SMILES:Clc1cc(ccc1)CN
InChi:InChI=1S/C7H8ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2
Synonyms:INHIBITOR OF THROMBIN
Definition date:2005-12-08
Last modified:2025-08-01
Identifier:1-(3-chlorophenyl)methanamine
8G2
8G2
Name:(4-methoxycarbonylphenyl)methylazanium
Formula:C9 H12 N O2
SMILES:COC(=O)c1ccc(C[NH3+])cc1
InChi:InChI=1S/C9H11NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3/p+1
Definition date:2017-02-06
Last modified:2025-08-01
Release date:2018-02-28
Identifier:(4-methoxycarbonylphenyl)methylazanium
HEC
HEC
Name:HEME C
Formula:C34 H34 Fe N4 O4
SMILES:O=C(O)CCC1=C(C2=CC6=C(C(=C/C)C5=CC4=C(C(C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C
InChi:InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Definition date:1999-07-08
Last modified:2025-07-31
Identifier:{3,3'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron
6WJ
6WJ
Name:1-(cyclopropylmethyl)-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione
Formula:C21 H24 N4 O4 S2
SMILES:Cc1sc(CN2C(=O)N(CC3CC3)c4ccc(cc4C2=O)[S](=O)(=O)NC5(C)CC5)cn1
InChi:InChI=1S/C21H24N4O4S2/c1-13-22-10-15(30-13)12-25-19(26)17-9-16(31(28,29)23-21(2)7-8-21)5-6-18(17)24(20(25)27)11-14-3-4-14/h5-6,9-10,14,23H,3-4,7-8,11-12H2,1-2H3
Definition date:2016-07-11
Last modified:2025-07-31
Release date:2016-10-12
Identifier:1-(cyclopropylmethyl)-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide

243083

数据于2025-10-15公开中

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