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A1IQB
A1IQB
Name:4-[5-chloranyl-1-[2-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-phenylmethoxy-benzoic acid
Formula:C29 H18 Cl F3 N2 O4
SMILES:OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4ccccc4C(F)(F)F)c5ccc(Cl)cc35
InChi:InChI=1S/C29H18ClF3N2O4/c30-19-11-13-24-22(15-19)26(34-35(24)27(36)20-8-4-5-9-23(20)29(31,32)33)21-12-10-18(28(37)38)14-25(21)39-16-17-6-2-1-3-7-17/h1-15H,16H2,(H,37,38)
Definition date:2024-09-30
Last modified:2025-10-03
Release date:2025-10-08
Identifier:4-[5-chloranyl-1-[2-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-phenylmethoxy-benzoic acid
A1IQE
A1IQE
Name:4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonylindazol-3-yl]-3-phenylmethoxy-benzoic acid
Formula:C29 H18 Cl F3 N2 O4
SMILES:OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccccc35
InChi:InChI=1S/C29H18ClF3N2O4/c30-22-11-6-10-21(29(31,32)33)25(22)27(36)35-23-12-5-4-9-19(23)26(34-35)20-14-13-18(28(37)38)15-24(20)39-16-17-7-2-1-3-8-17/h1-15H,16H2,(H,37,38)
Definition date:2024-09-30
Last modified:2025-10-03
Release date:2025-10-08
Identifier:4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonylindazol-3-yl]-3-phenylmethoxy-benzoic acid
A1IQF
A1IQF
Name:4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-(2-phenylethoxy)benzoic acid
Formula:C30 H19 Cl2 F3 N2 O4
SMILES:OC(=O)c1ccc(c(OCCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35
InChi:InChI=1S/C30H19Cl2F3N2O4/c31-19-10-12-24-21(16-19)27(36-37(24)28(38)26-22(30(33,34)35)7-4-8-23(26)32)20-11-9-18(29(39)40)15-25(20)41-14-13-17-5-2-1-3-6-17/h1-12,15-16H,13-14H2,(H,39,40)
Definition date:2024-09-30
Last modified:2025-10-03
Release date:2025-10-08
Identifier:4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-(2-phenylethoxy)benzoic acid
A1L4S
A1L4S
Name:1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-propoxy-quinoxalin-2-one
Formula:C20 H22 N2 O5
SMILES:CCCOC1=Nc2c(C)c(ccc2N(C)C1=O)C(=O)C3=C(O)CCCC3=O
InChi:InChI=1S/C20H22N2O5/c1-4-10-27-19-20(26)22(3)13-9-8-12(11(2)17(13)21-19)18(25)16-14(23)6-5-7-15(16)24/h8-9,23H,4-7,10H2,1-3H3
Definition date:2024-10-03
Last modified:2025-10-03
Release date:2025-10-08
Identifier:1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-propoxy-quinoxalin-2-one
A1L5Q
A1L5Q
Name:ethyl 4-[2-methyl-7-oxidanyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
Formula:C22 H23 F3 N4 O3
SMILES:CCOC(=O)N1CCC(CC1)c2cc(O)n3nc(C)c(c4ccc(cc4)C(F)(F)F)c3n2
InChi:InChI=1S/C22H23F3N4O3/c1-3-32-21(31)28-10-8-14(9-11-28)17-12-18(30)29-20(26-17)19(13(2)27-29)15-4-6-16(7-5-15)22(23,24)25/h4-7,12,14,30H,3,8-11H2,1-2H3
Definition date:2024-11-08
Last modified:2025-10-03
Release date:2025-10-08
Identifier:ethyl 4-[2-methyl-7-oxidanyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
A1L8R
A1L8R
Name:N-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine
Formula:C36 H38 N6
SMILES:C(CNc1c2ccccc2nc3ccccc13)CN4CCN(CCCNc5c6ccccc6nc7ccccc57)CC4
InChi:InChI=1S/C36H38N6/c1-5-15-31-27(11-1)35(28-12-2-6-16-32(28)39-31)37-19-9-21-41-23-25-42(26-24-41)22-10-20-38-36-29-13-3-7-17-33(29)40-34-18-8-4-14-30(34)36/h1-8,11-18H,9-10,19-26H2,(H,37,39)(H,38,40)
Definition date:2025-03-27
Last modified:2025-10-03
Release date:2025-10-08
Identifier:~{N}-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine
A1MAF
A1MAF
Name:(1~{a}~{S},7~{b}~{R})-5-fluoranyl-2-oxidanyl-1~{a},7~{b}-dihydro-1~{H}-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
Formula:C10 H8 B F O4
SMILES:OB1Oc2c(ccc(F)c2C(O)=O)[CH]3C[CH]13
InChi:InChI=1S/C10H8BFO4/c12-7-2-1-4-5-3-6(5)11(15)16-9(4)8(7)10(13)14/h1-2,5-6,15H,3H2,(H,13,14)/t5-,6-/m0/s1
Synonyms:(1R,2S)-Xeruborbactam disodium
Definition date:2025-06-17
Last modified:2025-10-03
Release date:2025-10-08
Identifier:(1~{a}~{S},7~{b}~{R})-5-fluoranyl-2-oxidanyl-1~{a},7~{b}-dihydro-1~{H}-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
A1MBC
A1MBC
Name:3-(1-adamantyl)-6,7,8,9-tetrahydro-5~{H}-[1,2,4]triazolo[4,3-a]azepine
Formula:C17 H25 N3
SMILES:C1CCn2c(CC1)nnc2C34CC5CC(CC(C5)C3)C4
InChi:InChI=1S/C17H25N3/c1-2-4-15-18-19-16(20(15)5-3-1)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14H,1-11H2/t12-,13+,14-,17-
Synonyms:MERCK-544
Definition date:2025-08-06
Last modified:2025-10-03
Release date:2025-10-08
Identifier:3-(1-adamantyl)-6,7,8,9-tetrahydro-5~{H}-[1,2,4]triazolo[4,3-a]azepine
A1BZM
A1BZM
Name:5-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
Formula:C12 H12 N2 O5
SMILES:O=C1NC(=O)NC(=O)C1Cc1ccc(O)c(OC)c1
InChi:InChI=1S/C12H12N2O5/c1-19-9-5-6(2-3-8(9)15)4-7-10(16)13-12(18)14-11(7)17/h2-3,5,7,15H,4H2,1H3,(H2,13,14,16,17,18)
Definition date:2025-03-10
Last modified:2025-10-01
Release date:2025-07-23
Identifier:5-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
A1ECZ
A1ECZ
Name:5-[[[(3~{S})-6-ethoxy-3,4-dihydro-2~{H}-chromen-3-yl]carbonyl-methyl-amino]methyl]-2-methyl-furan-3-carboxylic acid
Formula:C20 H23 N O6
SMILES:CCOc1ccc2OC[CH](Cc2c1)C(=O)N(C)Cc3oc(C)c(c3)C(O)=O
InChi:InChI=1S/C20H23NO6/c1-4-25-15-5-6-18-13(8-15)7-14(11-26-18)19(22)21(3)10-16-9-17(20(23)24)12(2)27-16/h5-6,8-9,14H,4,7,10-11H2,1-3H3,(H,23,24)/t14-/m0/s1
Definition date:2024-10-04
Last modified:2025-09-26
Release date:2025-10-01
Identifier:5-[[[(3~{S})-6-ethoxy-3,4-dihydro-2~{H}-chromen-3-yl]carbonyl-methyl-amino]methyl]-2-methyl-furan-3-carboxylic acid
A1ENR
A1ENR
Name:2-[(4-bromophenyl)methylsulfanyl]-~{N}-[4-[(2~{S})-butan-2-yl]phenyl]ethanamide
Formula:C19 H22 Br N O S
SMILES:CC[CH](C)c1ccc(NC(=O)CSCc2ccc(Br)cc2)cc1
InChi:InChI=1S/C19H22BrNOS/c1-3-14(2)16-6-10-18(11-7-16)21-19(22)13-23-12-15-4-8-17(20)9-5-15/h4-11,14H,3,12-13H2,1-2H3,(H,21,22)/t14-/m0/s1
Definition date:2025-03-20
Last modified:2025-09-26
Release date:2025-10-01
Identifier:2-[(4-bromophenyl)methylsulfanyl]-~{N}-[4-[(2~{S})-butan-2-yl]phenyl]ethanamide
A1ENS
A1ENS
Name:~{N}-[3-chloranyl-4-(5-chloranylpyridin-2-yl)oxy-phenyl]pyridine-2-carboxamide
Formula:C17 H11 Cl2 N3 O2
SMILES:Clc1ccc(Oc2ccc(NC(=O)c3ccccn3)cc2Cl)nc1
InChi:InChI=1S/C17H11Cl2N3O2/c18-11-4-7-16(21-10-11)24-15-6-5-12(9-13(15)19)22-17(23)14-3-1-2-8-20-14/h1-10H,(H,22,23)
Definition date:2025-03-20
Last modified:2025-09-26
Release date:2025-10-01
Identifier:~{N}-[3-chloranyl-4-(5-chloranylpyridin-2-yl)oxy-phenyl]pyridine-2-carboxamide
A1CKU
A1CKU
Name:(2E)-3-[5-(dimethylamino)thiophen-2-yl]but-2-enal
Formula:C10 H13 N O S
SMILES:C/C(=CC=O)c1ccc(s1)N(C)C
InChi:InChI=1S/C10H13NOS/c1-8(6-7-12)9-4-5-10(13-9)11(2)3/h4-7H,1-3H3/b8-6+
Definition date:2025-07-28
Last modified:2025-09-26
Release date:2025-10-01
Identifier:(2E)-3-[5-(dimethylamino)thiophen-2-yl]but-2-enal
A1CKV
A1CKV
Name:(2E)-3-{5-[4-(azetidin-1-yl)phenyl]thiophen-2-yl}but-2-enal
Formula:C17 H17 N O S
SMILES:C/C(=CC=O)c1ccc(s1)c1ccc(cc1)N1CCC1
InChi:InChI=1S/C17H17NOS/c1-13(9-12-19)16-7-8-17(20-16)14-3-5-15(6-4-14)18-10-2-11-18/h3-9,12H,2,10-11H2,1H3/b13-9+
Definition date:2025-07-28
Last modified:2025-09-26
Release date:2025-10-01
Identifier:(2E)-3-{5-[4-(azetidin-1-yl)phenyl]thiophen-2-yl}but-2-enal
A1CKY
A1CKY
Name:(2Z)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}-4,4,4-trifluorobut-2-enal
Formula:C16 H14 F3 N O S
SMILES:FC(F)(F)C(=CC=O)c1ccc(s1)c1ccc(cc1)N(C)C
InChi:InChI=1S/C16H14F3NOS/c1-20(2)12-5-3-11(4-6-12)14-7-8-15(22-14)13(9-10-21)16(17,18)19/h3-10H,1-2H3/b13-9+
Definition date:2025-07-28
Last modified:2025-09-26
Release date:2025-10-01
Identifier:(2Z)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}-4,4,4-trifluorobut-2-enal
A1CKZ
A1CKZ
Name:(2E)-3-[5'-(dimethylamino)[2,2'-bithiophen]-5-yl]but-2-enal
Formula:C14 H15 N O S2
SMILES:CN(C)c1ccc(s1)c1sc(cc1)C(C)=CC=O
InChi:InChI=1S/C14H15NOS2/c1-10(8-9-16)11-4-5-12(17-11)13-6-7-14(18-13)15(2)3/h4-9H,1-3H3/b10-8+
Definition date:2025-07-28
Last modified:2025-09-26
Release date:2025-10-01
Identifier:(2E)-3-[5'-(dimethylamino)[2,2'-bithiophen]-5-yl]but-2-enal
A1CNP
A1CNP
Name:(3S)-3-[5-(1-benzyl-4-hydroxypiperidin-4-yl)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione
Formula:C25 H27 N3 O4
SMILES:O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)C1(O)CCN(Cc2ccccc2)CC1
InChi:InChI=1S/C25H27N3O4/c29-22-9-8-21(23(30)26-22)28-16-18-14-19(6-7-20(18)24(28)31)25(32)10-12-27(13-11-25)15-17-4-2-1-3-5-17/h1-7,14,21,32H,8-13,15-16H2,(H,26,29,30)/t21-/m0/s1
Definition date:2025-08-15
Last modified:2025-09-26
Release date:2025-10-01
Identifier:(3S)-3-[5-(1-benzyl-4-hydroxypiperidin-4-yl)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione
A1IEE
A1IEE
Name:((3aS,4R,6R,7aS)-2-((4-(tert-butyl)phenyl)sulfonyl)-5,5-dimethyloctahydro-3aH-4,6-methanoisoindol-3a-yl)methyl (4-iodophenyl)carbamate
Formula:C29 H37 I N2 O4 S
SMILES:CC(C)(C)c1ccc(cc1)[S](=O)(=O)N2C[CH]3C[CH]4C[CH](C4(C)C)[C]3(COC(=O)Nc5ccc(I)cc5)C2
InChi:InChI=1S/C29H37IN2O4S/c1-27(2,3)19-6-12-24(13-7-19)37(34,35)32-16-21-14-20-15-25(28(20,4)5)29(21,17-32)18-36-26(33)31-23-10-8-22(30)9-11-23/h6-13,20-21,25H,14-18H2,1-5H3,(H,31,33)/t20-,21+,25+,29+/m0/s1
Synonyms:[(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butylphenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-iodophenyl)carbamate
Definition date:2024-06-13
Last modified:2025-09-26
Release date:2025-10-01
Identifier:[(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butylphenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-iodophenyl)carbamate
A1IPA
A1IPA
Name:(2~{R},3~{R},4~{R},5~{S})-2-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
Formula:C8 H17 N O5
SMILES:OCC[C]1(CO)NC[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C8H17NO5/c10-2-1-8(4-11)7(14)6(13)5(12)3-9-8/h5-7,9-14H,1-4H2/t5-,6+,7-,8+/m0/s1
Definition date:2024-09-20
Last modified:2025-09-26
Release date:2025-10-01
Identifier:(2~{R},3~{R},4~{R},5~{S})-2-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
A1IPB
A1IPB
Name:(2R,3R,4R,5S)-2-[2-(1-adamantyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
Formula:C18 H31 N O4
SMILES:OC[C]1(CCC23CC4CC(CC(C4)C2)C3)NC[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C18H31NO4/c20-10-18(16(23)15(22)14(21)9-19-18)2-1-17-6-11-3-12(7-17)5-13(4-11)8-17/h11-16,19-23H,1-10H2/t11-,12+,13-,14-,15+,16-,17+,18+/m0/s1
Definition date:2024-09-20
Last modified:2025-09-26
Release date:2025-10-01
Identifier:(2~{R},3~{R},4~{R},5~{S})-2-[2-(1-adamantyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
A1JDQ
A1JDQ
Name:~{N}-[3-aminocarbonyl-1-(oxan-4-yl)pyrazol-4-yl]-2-(2-methylpyridin-4-yl)-1,3-oxazole-4-carboxamide
Formula:C19 H20 N6 O4
SMILES:Cc1cc(ccn1)c2occ(n2)C(=O)Nc3cn(nc3C(N)=O)C4CCOCC4
InChi:InChI=1S/C19H20N6O4/c1-11-8-12(2-5-21-11)19-23-15(10-29-19)18(27)22-14-9-25(24-16(14)17(20)26)13-3-6-28-7-4-13/h2,5,8-10,13H,3-4,6-7H2,1H3,(H2,20,26)(H,22,27)
Definition date:2025-05-20
Last modified:2025-09-26
Release date:2025-10-01
Identifier:~{N}-[3-aminocarbonyl-1-(oxan-4-yl)pyrazol-4-yl]-2-(2-methylpyridin-4-yl)-1,3-oxazole-4-carboxamide
A1JDR
A1JDR
Name:~{N}-[2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)indazol-5-yl]-1-(2-methylpyridin-4-yl)pyrazole-3-carboxamide
Formula:C25 H30 N6 O3
SMILES:Cc1cc(ccn1)n2ccc(n2)C(=O)Nc3cc4cn(CCC(C)(C)O)nc4cc3C(C)(C)O
InChi:InChI=1S/C25H30N6O3/c1-16-12-18(6-9-26-16)31-10-7-20(29-31)23(32)27-22-13-17-15-30(11-8-24(2,3)33)28-21(17)14-19(22)25(4,5)34/h6-7,9-10,12-15,33-34H,8,11H2,1-5H3,(H,27,32)
Definition date:2025-05-20
Last modified:2025-09-26
Release date:2025-10-01
Identifier:~{N}-[2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)indazol-5-yl]-1-(2-methylpyridin-4-yl)pyrazole-3-carboxamide
A1JKB
A1JKB
Name:Hexavanadate (V6-N3) polyoxometalate
Formula:C12 H20 N8 O21 V6
SMILES:N=[N+]=NCC(=O)NC12C[O+]3[V]45(=O)O[V]678(=O)O[V]39%10(=O)O[V]%11%12%13(=O)O[V]%14(=O)(O[V]%15(=O)(O4)([O+]6CC(C[O+]7%11)(C[O+]%12%15)NC(=O)CN=[N+]=N)[O+]89%13%14)([O+]5C1)[O+]%10C2
InChi:InChI=1S/2C6H9N4O4.13O.6V/c2*7-10-8-1-5(14)9-6(2-11,3-12)4-13
Definition date:2025-07-16
Last modified:2025-09-26
Release date:2025-10-01
A1JKC
A1JKC
Name:Hexavanadate (V6-Man) polyoxometalate
Formula:C30 H46 N8 O33 V6
SMILES:OC[CH]1O[CH](OCc2cn(CC(=O)NC34C[O+]5[V]678(=O)O[V]9%10%11(=O)O[V]5%12%13(=O)O[V]%14%15%16(=O)O[V]%17(=O)(O[V]%18(=O)(O6)([O+]9CC(C[O+]%10%14)(C[O+]%15%18)NC(=O)Cn%19cc(CO[CH]%20O[CH](CO)[CH](O)[CH](O)[CH]%20O)nn%19)[O++]7%11%12%16%17)([O+]8C3)[O+]%13C4)nn2)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/2C15H23N4O10.13O.6V/c2*20-3-9-11(25)12(26)13(27)14(29-9)28-4-8-1-19(18-17-8)2-10(24)16-15(5-21,6-22)7-23
Definition date:2025-07-16
Last modified:2025-09-26
Release date:2025-10-01
A1JKF
A1JKF
Name:Hexavanadate (V6-Hex) polyoxometalate
Formula:C24 H38 N8 O21 V6
SMILES:CCCCc1cn(CC(=O)NC23C[O+]4[V]567(=O)O[V]89%10(=O)O[V]4%11%12(=O)O[V]%13%14%15(=O)O[V]%16(=O)(O[V]%17(=O)(O5)([O+]8CC(C[O+]9%13)(C[O+]%14%17)NC(=O)Cn%18cc(CCCC)nn%18)[O++]6%10%11%15%16)([O+]7C2)[O+]%12C3)nn1
InChi:InChI=1S/2C12H19N4O4.13O.6V/c2*1-2-3-4-10-5-16(15-14-10)6-11(20)13-12(7-17,8-18)9-19
Definition date:2025-07-16
Last modified:2025-09-26
Release date:2025-10-01

245663

数据于2025-12-03公开中

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