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K0U
K0U
Name:(2S)-3-methyl-2-[(2,4,5-trichlorophenyl)sulfanyl]butanoic acid
Formula:C11 H11 Cl3 O2 S
SMILES:Clc1cc(SC(C(=O)O)C(C)C)c(Cl)cc1Cl
InChi:InChI=1S/C11H11Cl3O2S/c1-5(2)10(11(15)16)17-9-4-7(13)6(12)3-8(9)14/h3-5,10H,1-2H3,(H,15,16)/t10-/m0/s1
Definition date:2023-05-05
Last modified:2025-07-29
Release date:2023-06-14
Identifier:(2S)-3-methyl-2-[(2,4,5-trichlorophenyl)sulfanyl]butanoic acid
M69
M69
Name:5-(4-chlorophenyl)-2-(hydroxymethylene)cyclohexane-1,3-dione
Formula:C13 H11 Cl O3
SMILES:Clc1ccc(cc1)C1CC(=O)/C(=CO)C(=O)C1
InChi:InChI=1S/C13H11ClO3/c14-10-3-1-8(2-4-10)9-5-12(16)11(7-15)13(17)6-9/h1-4,7,9,15H,5-6H2/b11-7-/t9-/m0/s1
Definition date:2023-05-05
Last modified:2025-07-29
Release date:2023-06-14
Identifier:(2seqTrans,5S)-5-(4-chlorophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione
CAA
CAA
Name:ACETOACETYL-COENZYME A
Formula:C25 H40 N7 O18 P3 S
SMILES:O=C(C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1
Definition date:1999-07-08
Last modified:2025-07-29
Identifier:S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} 3-oxobutanethioate (non-preferred name)
UUX
UUX
Name:(5M)-2-benzyl-6-tert-butyl-3-methyl-4-phenyl-5-(1H-tetrazol-5-yl)pyridine
Formula:C24 H25 N5
SMILES:CC(C)(C)c1nc(Cc2ccccc2)c(C)c(c1c1nnn[NH]1)c1ccccc1
InChi:InChI=1S/C24H25N5/c1-16-19(15-17-11-7-5-8-12-17)25-22(24(2,3)4)21(23-26-28-29-27-23)20(16)18-13-9-6-10-14-18/h5-14H,15H2,1-4H3,(H,26,27,28,29)
Definition date:2023-05-09
Last modified:2025-07-25
Release date:2023-06-14
Identifier:(5M)-2-benzyl-6-tert-butyl-3-methyl-4-phenyl-5-(1H-tetrazol-5-yl)pyridine
S4I
S4I
Name:1-[(4-chlorophenyl)methyl]-3,4-dihydroxy-1,5-dihydro-2H-pyrrol-2-one
Formula:C11 H10 Cl N O3
SMILES:Clc1ccc(CN2CC(O)=C(O)C2=O)cc1
InChi:InChI=1S/C11H10ClNO3/c12-8-3-1-7(2-4-8)5-13-6-9(14)10(15)11(13)16/h1-4,14-15H,5-6H2
Definition date:2023-05-09
Last modified:2025-07-25
Release date:2023-06-14
Identifier:1-[(4-chlorophenyl)methyl]-3,4-dihydroxy-1,5-dihydro-2H-pyrrol-2-one
R80
R80
Name:6-[(3,4-dichlorophenyl)methyl]-5-methyl-1lambda~6~,2,6-thiadiazine-1,1,3(2H,6H)-trione
Formula:C11 H10 Cl2 N2 O3 S
SMILES:O=C1C=C(C)N(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)N1
InChi:InChI=1S/C11H10Cl2N2O3S/c1-7-4-11(16)14-19(17,18)15(7)6-8-2-3-9(12)10(13)5-8/h2-5H,6H2,1H3,(H,14,16)
Definition date:2023-05-08
Last modified:2025-07-25
Release date:2023-06-14
Identifier:6-[(3,4-dichlorophenyl)methyl]-5-methyl-1lambda~6~,2,6-thiadiazine-1,1,3(2H,6H)-trione
JXI
JXI
Name:1-methyl-6-[(E)-2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethen-1-yl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:C18 H16 N6 O
SMILES:Cn1cc(nc1/C=C/C1=Nc2c(cnn2C)C(=O)N1)c1ccccc1
InChi:InChI=1S/C18H16N6O/c1-23-11-14(12-6-4-3-5-7-12)20-16(23)9-8-15-21-17-13(18(25)22-15)10-19-24(17)2/h3-11H,1-2H3,(H,21,22,25)/b9-8+
Definition date:2022-02-02
Last modified:2025-07-25
Release date:2022-10-12
Identifier:1-methyl-6-[(E)-2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethen-1-yl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
A1B9Y
A1B9Y
Name:4,4'-(thiophene-2,5-diyl)dibenzoic acid
Formula:C18 H12 O4 S
SMILES:O=C(O)c1ccc(cc1)c1ccc(s1)c1ccc(cc1)C(=O)O
InChi:InChI=1S/C18H12O4S/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22/h1-10H,(H,19,20)(H,21,22)
Definition date:2025-04-15
Last modified:2025-07-25
Release date:2025-07-30
Identifier:4,4'-(thiophene-2,5-diyl)dibenzoic acid
A1B9Z
A1B9Z
Name:2,2'-[thiophene-2,5-diyldi(4,1-phenylene)]diacetic acid
Formula:C20 H16 O4 S
SMILES:O=C(O)Cc1ccc(cc1)c1ccc(s1)c1ccc(CC(=O)O)cc1
InChi:InChI=1S/C20H16O4S/c21-19(22)11-13-1-5-15(6-2-13)17-9-10-18(25-17)16-7-3-14(4-8-16)12-20(23)24/h1-10H,11-12H2,(H,21,22)(H,23,24)
Definition date:2025-04-15
Last modified:2025-07-25
Release date:2025-07-30
Identifier:2,2'-[thiophene-2,5-diyldi(4,1-phenylene)]diacetic acid
W7U
W7U
Name:3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methyl-1H-pyrazol-5-ol
Formula:C11 H11 Cl N2 O S
SMILES:Cn1nc(CSc2ccc(Cl)cc2)cc1O
InChi:InChI=1S/C11H11ClN2OS/c1-14-11(15)6-9(13-14)7-16-10-4-2-8(12)3-5-10/h2-6,15H,7H2,1H3
Definition date:2023-05-09
Last modified:2025-07-25
Release date:2023-06-14
Identifier:3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methyl-1H-pyrazol-5-ol
W8H
W8H
Name:(2S)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid
Formula:C19 H21 Cl O2 S2
SMILES:Clc1ccc(SCCCCC(Sc2ccc(C)cc2)C(=O)O)cc1
InChi:InChI=1S/C19H21ClO2S2/c1-14-5-9-17(10-6-14)24-18(19(21)22)4-2-3-13-23-16-11-7-15(20)8-12-16/h5-12,18H,2-4,13H2,1H3,(H,21,22)/t18-/m0/s1
Definition date:2023-05-09
Last modified:2025-07-25
Release date:2023-06-14
Identifier:(2S)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid
W9W
W9W
Name:2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopent-1-ene-1-carboxylic acid
Formula:C17 H15 N O3 S
SMILES:O=C(O)C=1CCCC=1C(=O)Nc1sccc1c1ccccc1
InChi:InChI=1S/C17H15NO3S/c19-15(13-7-4-8-14(13)17(20)21)18-16-12(9-10-22-16)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H,18,19)(H,20,21)
Definition date:2023-05-09
Last modified:2025-07-25
Release date:2023-06-14
Identifier:2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopent-1-ene-1-carboxylic acid
K4L
K4L
Name:5-(2-phenylethyl)[3,4'-bipyridin]-6(1H)-one
Formula:C18 H16 N2 O
SMILES:O=C1NC=C(C=C1CCc1ccccc1)c1ccncc1
InChi:InChI=1S/C18H16N2O/c21-18-16(7-6-14-4-2-1-3-5-14)12-17(13-20-18)15-8-10-19-11-9-15/h1-5,8-13H,6-7H2,(H,20,21)
Definition date:2022-02-02
Last modified:2025-07-25
Release date:2022-10-12
Identifier:5-(2-phenylethyl)[3,4'-bipyridin]-6(1H)-one
K4U
K4U
Name:6-cyclopropyl-N-{4-[(piperidin-1-yl)methyl]-1,3-thiazol-2-yl}-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
Formula:C21 H24 N8 O S
SMILES:O=C(Nc1nc(CN2CCCCC2)cs1)c1nc(cnc1Nc1cncnc1)C1CC1
InChi:InChI=1S/C21H24N8OS/c30-20(28-21-26-16(12-31-21)11-29-6-2-1-3-7-29)18-19(25-15-8-22-13-23-9-15)24-10-17(27-18)14-4-5-14/h8-10,12-14H,1-7,11H2,(H,24,25)(H,26,28,30)
Definition date:2022-02-03
Last modified:2025-07-25
Release date:2022-10-12
Identifier:6-cyclopropyl-N-{4-[(piperidin-1-yl)methyl]-1,3-thiazol-2-yl}-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
VI0
VI0
Name:10-phenyl-5H-pyrimido[4,5-c][2]benzazepin-2-amine
Formula:C18 H14 N4
SMILES:Nc1nc2N=C(c3ccccc3Cc2cn1)c1ccccc1
InChi:InChI=1S/C18H14N4/c19-18-20-11-14-10-13-8-4-5-9-15(13)16(21-17(14)22-18)12-6-2-1-3-7-12/h1-9,11H,10H2,(H2,19,20,22)
Definition date:2023-05-09
Last modified:2025-07-25
Release date:2023-06-14
Identifier:10-phenyl-5H-pyrimido[4,5-c][2]benzazepin-2-amine
WFO
WFO
Name:(2S)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)butanoic acid
Formula:C17 H16 N2 O3 S
SMILES:O=C(O)C(CC)N1C=Nc2sc(C)c(c2C1=O)c1ccccc1
InChi:InChI=1S/C17H16N2O3S/c1-3-12(17(21)22)19-9-18-15-14(16(19)20)13(10(2)23-15)11-7-5-4-6-8-11/h4-9,12H,3H2,1-2H3,(H,21,22)/t12-/m0/s1
Definition date:2023-05-12
Last modified:2025-07-25
Release date:2023-06-14
Identifier:(2S)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)butanoic acid
A1BZF
A1BZF
Name:N-{3-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-1-phenylbut-1-en-2-yl]phenyl}-N'-[(3R)-oxolan-3-yl]sulfuric diamide
Formula:C30 H37 N3 O4 S
SMILES:O=S(=O)(NC1CCOC1)Nc1cc(ccc1)C(/CC)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1
InChi:InChI=1S/C30H37N3O4S/c1-4-29(25-11-8-12-26(21-25)31-38(34,35)32-27-17-19-36-22-27)30(23-9-6-5-7-10-23)24-13-15-28(16-14-24)37-20-18-33(2)3/h5-16,21,27,31-32H,4,17-20,22H2,1-3H3/b30-29-/t27-/m1/s1
Definition date:2025-03-06
Last modified:2025-07-25
Release date:2025-07-30
Identifier:N-{3-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-1-phenylbut-1-en-2-yl]phenyl}-N'-[(3R)-oxolan-3-yl]sulfuric diamide
A1CDA
A1CDA
Name:(2E)-2-(hydroxyimino)-N-{3-[(3R)-3-(2-{[(2E)-2-(hydroxyimino)acetyl]amino}ethyl)piperidin-1-yl]propyl}acetamide
Formula:C14 H25 N5 O4
SMILES:ON=CC(=O)NCCC1CCCN(CCCNC(=O)C=NO)C1
InChi:InChI=1S/C14H25N5O4/c20-13(9-17-22)15-5-2-8-19-7-1-3-12(11-19)4-6-16-14(21)10-18-23/h9-10,12,22-23H,1-8,11H2,(H,15,20)(H,16,21)/b17-9+,18-10+/t12-/m1/s1
Definition date:2025-05-19
Last modified:2025-07-25
Release date:2025-07-30
Identifier:(2E)-2-(hydroxyimino)-N-{3-[(3R)-3-(2-{[(2E)-2-(hydroxyimino)acetyl]amino}ethyl)piperidin-1-yl]propyl}acetamide
A1CG9
A1CG9
Name:(4R)-8-bromo-2-(furan-2-yl)-N-(2-methylphenyl)imidazo[1,2-a]pyridin-3-amine
Formula:C18 H14 Br N3 O
SMILES:Cc1ccccc1Nc1n2cccc(Br)c2nc1c1ccco1
InChi:InChI=1S/C18H14BrN3O/c1-12-6-2-3-8-14(12)20-18-16(15-9-5-11-23-15)21-17-13(19)7-4-10-22(17)18/h2-11,20H,1H3
Definition date:2025-06-19
Last modified:2025-07-25
Release date:2025-07-30
Identifier:(4R)-8-bromo-2-(furan-2-yl)-N-(2-methylphenyl)imidazo[1,2-a]pyridin-3-amine
A1CI0
A1CI0
Name:(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{(1E)-3-[(3-methoxypropyl)amino]-3-oxoprop-1-en-1-yl}-1H-pyrrole-3-carboxamide
Formula:C27 H26 Cl2 F2 N4 O4
SMILES:O=C(NC(CC(N)=O)c1ccc(F)c(Cl)c1)c1c[NH]c(/C=C/C(=O)NCCCOC)c1c1ccc(Cl)cc1F
InChi:InChI=1S/C27H26Cl2F2N4O4/c1-39-10-2-9-33-25(37)8-7-22-26(17-5-4-16(28)12-21(17)31)18(14-34-22)27(38)35-23(13-24(32)36)15-3-6-20(30)19(29)11-15/h3-8,11-12,14,23,34H,2,9-10,13H2,1H3,(H2,32,36)(H,33,37)(H,35,38)/b8-7+/t23-/m0/s1
Definition date:2025-07-22
Last modified:2025-07-25
Release date:2025-07-30
Identifier:(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{(1E)-3-[(3-methoxypropyl)amino]-3-oxoprop-1-en-1-yl}-1H-pyrrole-3-carboxamide
A1CIU
A1CIU
Name:N-(5-methylnaphthalen-1-yl)pyridin-4-amine
Formula:C16 H14 N2
SMILES:Cc1cccc2c(cccc21)Nc1ccncc1
InChi:InChI=1S/C16H14N2/c1-12-4-2-6-15-14(12)5-3-7-16(15)18-13-8-10-17-11-9-13/h2-11H,1H3,(H,17,18)
Definition date:2025-07-16
Last modified:2025-07-25
Release date:2025-07-30
Identifier:N-(5-methylnaphthalen-1-yl)pyridin-4-amine
A1EAB
A1EAB
Name:2-[(3-cyanophenyl)methyl]-5,5-dimethyl-hexa-2,3-dienamide
Formula:C16 H18 N2 O
SMILES:CC(C)(C)[CH]=[C]=[C](Cc1cccc(c1)C#N)C(N)=O
InChi:InChI=1S/C16H18N2O/c1-16(2,3)8-7-14(15(18)19)10-12-5-4-6-13(9-12)11-17/h4-6,8-9H,10H2,1-3H3,(H2,18,19)/t7-/m0/s1
Definition date:2024-07-31
Last modified:2025-07-25
Release date:2025-07-30
Identifier:2-[(3-cyanophenyl)methyl]-5,5-dimethyl-hexa-2,3-dienamide
A1EAX
A1EAX
Name:(2~{S},3~{R},4~{S},5~{R},6~{R})-5-[[(1~{S},4~{R},5~{S},6~{S})-3-(hydroxymethyl)-4,5,6-tris(oxidanyl)cyclohex-2-en-1-yl]amino]-6-methyl-oxane-2,3,4-triol
Formula:C13 H23 N O8
SMILES:C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N[CH]2C=C(CO)[CH](O)[CH](O)[CH]2O
InChi:InChI=1S/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/t4-,6+,7+,8-,9+,10+,11+,12-,13+/m1/s1
Definition date:2024-08-16
Last modified:2025-07-25
Release date:2025-07-30
Identifier:(2~{S},3~{R},4~{S},5~{R},6~{R})-5-[[(1~{S},4~{R},5~{S},6~{S})-3-(hydroxymethyl)-4,5,6-tris(oxidanyl)cyclohex-2-en-1-yl]amino]-6-methyl-oxane-2,3,4-triol
A1ECQ
A1ECQ
Name:(5~{S},5~{a}~{S},8~{a}~{R},9~{R})-5-(1~{H}-indazol-5-ylamino)-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
Formula:C29 H27 N3 O7
SMILES:COc1cc(cc(OC)c1OC)[CH]2[CH]3[CH](COC3=O)[CH](Nc4ccc5[nH]ncc5c4)c6cc7OCOc7cc26
InChi:InChI=1S/C29H27N3O7/c1-34-23-7-14(8-24(35-2)28(23)36-3)25-17-9-21-22(39-13-38-21)10-18(17)27(19-12-37-29(33)26(19)25)31-16-4-5-20-15(6-16)11-30-32-20/h4-11,19,25-27,31H,12-13H2,1-3H3,(H,30,32)/t19-,25+,26-,27+/m0/s1
Definition date:2024-10-01
Last modified:2025-07-25
Release date:2025-07-30
Identifier:(5~{S},5~{a}~{S},8~{a}~{R},9~{R})-5-(1~{H}-indazol-5-ylamino)-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
A1EN3
A1EN3
Name:(3~{R})-1-[2-[[(8~{S})-6-[bis(fluoranyl)methylidene]-2,3,5,7-tetrahydro-1~{H}-pyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-piperidin-3-ol
Formula:C34 H31 F4 N5 O3
SMILES:C[C]1(O)CCCN(C1)c2nc(OC[C]34CCCN3CC(C4)=C(F)F)nc5c(F)c(ncc25)c6cc(O)cc7ccc(F)c(C#C)c67
InChi:InChI=1S/C34H31F4N5O3/c1-3-22-25(35)7-6-19-12-21(44)13-23(26(19)22)28-27(36)29-24(15-39-28)31(42-10-4-8-33(2,45)17-42)41-32(40-29)46-18-34-9-5-11-43(34)16-20(14-34)30(37)38/h1,6-7,12-13,15,44-45H,4-5,8-11,14,16-18H2,2H3/t33-,34+/m1/s1
Definition date:2025-03-25
Last modified:2025-07-25
Release date:2025-07-30
Identifier:(3~{R})-1-[2-[[(8~{S})-6-[bis(fluoranyl)methylidene]-2,3,5,7-tetrahydro-1~{H}-pyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-piperidin-3-ol

243083

数据于2025-10-15公开中

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