Datasets:
PatSnap
/
chemical-structure

Dataset card Data Studio Files
xet
 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C23H46O2/c1-7-20(5)16-14-12-10-9-11-13-15-17-21(6)18-23(24)25-22(8-2)19(3)4/h19-22H,7-18H2,1-6H3/t20-,21+,22+/m1/s1
AJQJSPMMDNUUDH-FSSWDIPSSA-N
CC[C@@H](C)CCCCCCCCC[C@H](C)CC(=O)O[C@@H](CC)C(C)C
C23H46O2
CCC(C)CCCCCCCCCC(C)CC(=O)OC(CC)C(C)C
[(3S)-2-methylpentan-3-yl] (3S,13R)-3,13-dimethylpentadecanoate
(3S)-2-methylpentan-3-yl (3S,13R)-3,13-dimethylpentadecanoate
{"alternativeParents":["CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000324","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000324","substituents":["Fatty aci...
null
null
InChI=1S/C20H14BrF7N4O6S2/c1-3-39(34,35)17-15(29-14-8-10(21)6-7-31(14)17)32-16(33)12-9-11(4-5-13(12)30(32)2)38-40(36,37)20(27,28)18(22,23)19(24,25)26/h4-9H,3H2,1-2H3
AJQMLVNBDSOHOB-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(Br)C=CN12)N1N(C)C2=CC=C(O[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C2C1=O
C20H14BrF7N4O6S2
null
null
2-[7-bromo-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-1-methyl-3-oxo-2,3-dihydro-1H-indazol-5-yl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
null
null
null
InChI=1S/C16H11F6NO3S2/c1-12-6(4-8(27-12)23(24)25)10-11(7-5-9(26-3)28-13(7,12)2)15(19,20)16(21,22)14(10,17)18/h4-5H,1-3H3
AJQNPHJZBDLHEW-UHFFFAOYSA-N
COC1=CC2=C3C(=C4C=C(SC4(C)C2(C)S1)[N](=O)=O)C(F)(F)C(F)(F)C3(F)F
C16H11F6NO3S2
null
null
8,8,9,9,10,10-hexafluoro-4-methoxy-1,2-dimethyl-14-nitro-3,15-dithiatetracyclo[10.3.0.0²,⁶.0⁷,¹¹]pentadeca-4,6,11,13-tetraene
null
null
null
InChI=1S/C19H15F3N4OS2/c1-3-28-17-7-4-12(26-10-23-11(2)25-26)8-14(17)18-24-15-9-13(29-19(20,21)22)5-6-16(15)27-18/h4-10H,3H2,1-2H3
AJQQVRTZXRVJIH-UHFFFAOYSA-N
CCSC1=C(C=C(C=C1)N1C=NC(C)=N1)C1=NC2=CC(SC(F)(F)F)=CC=C2O1
C19H15F3N4OS2
null
null
2-[2-(ethylsulfanyl)-5-(3-methyl-1H-1,2,4-triazol-1-yl)phenyl]-5-[(trifluoromethyl)sulfanyl]-1,3-benzoxazole
null
null
null
InChI=1S/C23H26BrCl2N3O/c1-5-6-7-10-30-16-12-17(24)22(19(26)13-16)21-15(3)28-29(4)23(21)27-20-9-8-14(2)11-18(20)25/h8-9,11-13,27H,5-7,10H2,1-4H3
AJQXNTFELAIFHF-UHFFFAOYSA-N
CCCCCOC1=CC(Br)=C(C2=C(NC3=C(Cl)C=C(C)C=C3)N(C)N=C2C)C(Cl)=C1
C23H26BrCl2N3O
null
null
4-[2-bromo-6-chloro-4-(pentyloxy)phenyl]-N-(2-chloro-4-methylphenyl)-1,3-dimethyl-1H-pyrazol-5-amine
null
null
null
InChI=1S/C19H16ClF2N3O2/c1-3-27-17-5-4-12(9-14(17)20)24-19(26)25-16-6-10(2)23-18-13(16)7-11(21)8-15(18)22/h4-9H,3H2,1-2H3,(H2,23,24,25,26)
AJQYWSWAYUGGII-UHFFFAOYSA-N
CCOC1=C(C=C(C=C1)NC(=O)NC2=C3C=C(C=C(C3=NC(=C2)C)F)F)Cl
C19H16ClF2N3O2
CCOC1=C(C=C(C=C1)NC(=O)NC2=C3C=C(C=C(C3=NC(=C2)C)F)F)Cl
1-(3-chloro-4-ethoxyphenyl)-3-(6,8-difluoro-2-methylquinolin-4-yl)urea
3-(3-chloro-4-ethoxyphenyl)-1-(6,8-difluoro-2-methylquinolin-4-yl)urea
{"alternativeParents":["CHEMONTID:0001935","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0004152","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003940","CHEMONTID:000151...
null
null
InChI=1S/C29H49N9O10/c1-13(2)7-18(25(43)33-15(5)24(42)38-23(16(6)40)29(47)48)35-28(46)22(14(3)4)37-27(45)20(11-39)36-26(44)19(34-21(41)9-30)8-17-10-31-12-32-17/h10,12-16,18-20,22-23,39-40H,7-9,11,30H2,1-6H3,(H,31,32)(H,33,43)(H,34,41)(H,35,46)(H,36,44)(H,37,45)(H,38,42)(H,47,48)/t15-,16+,18-,19-,20-,22-,23-/m0/s1
AJRBIAQQHSGBOF-HTMIPXFUSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C29H49N9O10
null
null
(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanamido]-3-methylbutanamido]-4-methylpentanamido]propanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C18H19N3OS2/c1-22-15-8-4-13(5-9-15)10-12-24-18-20-19-17(16-3-2-11-23-16)21(18)14-6-7-14/h2-5,8-9,11,14H,6-7,10,12H2,1H3
AJRCOACKNHRFEQ-UHFFFAOYSA-N
COC1=CC=C(CCSC2=NN=C(N2C2CC2)C2=CC=CS2)C=C1
C18H19N3OS2
COC1=CC=C(CCSC2=NN=C(N2C2CC2)C2=CC=CS2)C=C1
4-cyclopropyl-3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
4-cyclopropyl-3-{[2-(4-methoxyphenyl)ethyl]sulfanyl}-5-(thiophen-2-yl)-4H-1,2,4-triazole
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0003863","CHEMONTID:0000128","CHEMONTID:0000099","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000138","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C7H4ClFN2O3/c8-5-1-4(9)2-6(11(13)14)7(5)10-3-12/h1-3H,(H,10,12)
AJRFIFKHPKHKEV-UHFFFAOYSA-N
FC1=CC(=C(NC=O)C(Cl)=C1)[N](=O)=O
C7H4ClFN2O3
FC1=CC(=C(NC=O)C(Cl)=C1)N(=O)=O
null
N-(2-chloro-4-fluoro-6-nitrophenyl)formamide
null
null
null
InChI=1S/C16H18ClF3N4O5/c1-24-11(17)7(10(22-24)16(18,19)20)9-8(13(26)29-23-9)12(25)21-15(14(27)28)5-3-2-4-6-15/h8-9,23H,2-6H2,1H3,(H,21,25)(H,27,28)
AJRLFGJVKQVJCC-UHFFFAOYSA-N
CN1N=C(C(C2NOC(=O)C2C(=O)NC2(CCCCC2)C(O)=O)=C1Cl)C(F)(F)F
C16H18ClF3N4O5
null
null
1-{3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-oxo-1,2-oxazolidine-4-amido}cyclohexane-1-carboxylic acid
null
null
null
InChI=1S/C22H31N4O.ClH/c1-3-16-26(17-4-2,19-21-10-6-5-7-11-21)20-22(27)18-25(14-8-12-23)15-9-13-24;/h3-7,10-11,22,27H,1-2,8-9,14-20H2;1H/q+1;/p-1
AJRLRGFRTHSTPR-UHFFFAOYSA-M
C=CC[N+](CC=C)(CC1=CC=CC=C1)CC(CN(CCC#N)CCC#N)O.[Cl-]
C22H31ClN4O
C=CC[N+](CC=C)(CC1=CC=CC=C1)CC(CN(CCC#N)CCC#N)O.[Cl-]
benzyl-[3-[bis(2-cyanoethyl)amino]-2-hydroxypropyl]-bis(prop-2-enyl)azanium chloride
benzyl({3-[bis(2-cyanoethyl)amino]-2-hydroxypropyl})bis(prop-2-en-1-yl)azanium chloride
null
null
null
InChI=1S/C68H45N/c1-4-21-46(22-5-1)48-39-44-64(57(45-48)47-23-6-2-7-24-47)69(51-42-40-50(41-43-51)67(49-25-8-3-9-26-49)58-32-15-10-27-52(58)53-28-11-16-33-59(53)67)65-38-20-37-63-66(65)56-31-14-19-36-62(56)68(63)60-34-17-12-29-54(60)55-30-13-18-35-61(55)68/h1-45H
AJRPKFVPNYXDKN-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC(C2=CC=CC=C2)=C(C=C1)N(C1=CC=C(C=C1)C1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1)C1=C2C3=CC=CC=C3C3(C4=CC=CC=C4C4=CC=CC=C34)C2=CC=C1
C68H45N
null
null
N-[4-(9-phenyl-9H-fluoren-9-yl)phenyl]-N-{5-phenyl-[1,1'-biphenyl]-2-yl}-9,9'-spirobi[fluoren]-4-amine
null
null
null
InChI=1S/C23H21F3N6O3/c1-12-18(35-14-3-4-15(27-8-14)22(33)28-9-19(24)25)11-31(12)10-13-2-5-16-21(20(13)26)30-23(34)17-6-7-29-32(16)17/h2-8,12,18-19H,9-11H2,1H3,(H,28,33)(H,30,34)/t12-,18+/m1/s1
AJRVDCCKOIGMME-XIKOKIGWSA-N
C[C@@H]1[C@H](CN1CC2=C(C3=C(C=C2)N4C(=CC=N4)C(=O)N3)F)OC5=CN=C(C=C5)C(=O)NCC(F)F
C23H21F3N6O3
CC1C(CN1CC2=C(C3=C(C=C2)N4C(=CC=N4)C(=O)N3)F)OC5=CN=C(C=C5)C(=O)NCC(F)F
N-(2,2-difluoroethyl)-5-[(2R,3S)-1-[(6-fluoro-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]-2-methylazetidin-3-yl]oxypyridine-2-carboxamide
N-(2,2-difluoroethyl)-5-{[(2R,3S)-1-({6-fluoro-4-oxo-4H,5H-pyrazolo[1,5-a]quinoxalin-7-yl}methyl)-2-methylazetidin-3-yl]oxy}pyridine-2-carboxamide
null
null
null
InChI=1S/C23H23F3INO2/c1-23(2,3)12-21(29)30-8-7-17(15-10-19(24)22(26)20(25)11-15)18(13-28)14-5-4-6-16(27)9-14/h4-6,9-11,17-18H,7-8,12H2,1-3H3/t17-,18+/m1/s1
AJSBVJGBUURZPG-MSOLQXFVSA-N
CC(C)(C)CC(=O)OCC[C@@H]([C@@H](C#N)C1=CC(I)=CC=C1)C1=CC(F)=C(F)C(F)=C1
C23H23F3INO2
null
null
(3S,4R)-4-cyano-4-(3-iodophenyl)-3-(3,4,5-trifluorophenyl)butyl 3,3-dimethylbutanoate
null
null
null
InChI=1S/C21H21BrN4O2/c1-13(2)23-20(27)16-10-7-11-17(22)19(16)24-21(28)18-12-14(3)25-26(18)15-8-5-4-6-9-15/h4-13H,1-3H3,(H,23,27)(H,24,28)
AJSDLKXFHAGWJB-UHFFFAOYSA-N
CC(C)NC(=O)C1=C(NC(=O)C2=CC(C)=NN2C2=CC=CC=C2)C(Br)=CC=C1
C21H21BrN4O2
CC(C)NC(=O)C1=C(NC(=O)C2=CC(C)=NN2C2=CC=CC=C2)C(Br)=CC=C1
null
N-{2-bromo-6-[(propan-2-yl)carbamoyl]phenyl}-3-methyl-1-phenyl-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C8H5BrF2O2/c9-4-5-1-2-6-7(3-5)13-8(10,11)12-6/h1-3H,4H2
AJSFRSHQRVBBKB-UHFFFAOYSA-N
C1=CC2=C(C=C1CBr)OC(O2)(F)F
C8H5BrF2O2
C1=CC2=C(C=C1CBr)OC(O2)(F)F
5-(bromomethyl)-2,2-difluoro-1,3-benzodioxole
5-(bromomethyl)-2,2-difluoro-2H-1,3-benzodioxole
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002448","CHEMONTID:0004140","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0001515","CHEMONTID:0004150","CHEMONTID:0001027","CHEMONTID:0001025"],"substituents":["Benzodioxole","Benzenoid","Oxacycle","Organic oxygen compound","Hydrocarbon derivative","Organoo...
{"in":2,"jp":9,"wo":14,"ep":13,"ca":7,"us":45}
null
InChI=1S/C23H25ClN2O5/c1-2-3-4-5-8-12-26-21(17-9-6-7-10-19(17)24)25-15-18(22(26)28)23(29)31-16-11-13-30-20(27)14-16/h6-7,9-10,14-15H,2-5,8,11-13H2,1H3
AJSGFPWEOJOGAE-UHFFFAOYSA-N
CCCCCCCN1C(=O)C(=CN=C1C1=C(Cl)C=CC=C1)C(=O)OC1=CC(=O)OCC1
C23H25ClN2O5
null
null
6-oxo-3,6-dihydro-2H-pyran-4-yl 2-(2-chlorophenyl)-1-heptyl-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C23H24FN3O/c24-19-3-1-2-18-21-13-26-14-27(21)20(23(18)19)12-22(28)17-6-4-15(5-7-17)16-8-10-25-11-9-16/h1-3,8-11,13-15,17,20,22,28H,4-7,12H2/t15-,17+,20?,22?
AJSQIPQKPFVJLD-KZWWJRTBSA-N
OC(CC1N2C=NC=C2C2=CC=CC(F)=C12)[C@H]1CC[C@H](CC1)C1=CC=NC=C1
C23H24FN3O
null
null
2-{6-fluoro-5H-imidazo[4,3-a]isoindol-5-yl}-1-[(1s,4s)-4-(pyridin-4-yl)cyclohexyl]ethan-1-ol
null
null
null
InChI=1S/C33H26F3NOS2/c34-33(35,36)29-22-39-32(38-37-29,26-19-11-4-12-20-26)30-27(23-13-5-1-6-14-23)21-28(24-15-7-2-8-16-24)40-31(30)25-17-9-3-10-18-25/h1-21,27,30-31H,22H2/t27-,30+,31-,32+/m1/s1
AJSRFQFWTDJYAH-KEKJKCPRSA-N
[H][C@]1([C@H](SC(=C[C@@H]1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)[C@]1(ON=C(CS1)C(F)(F)F)C1=CC=CC=C1
C33H26F3NOS2
null
null
(6R)-6-phenyl-3-(trifluoromethyl)-6-[(2S,3S,4S)-2,4,6-triphenyl-3,4-dihydro-2H-thiopyran-3-yl]-4,6-dihydro-1,5,2-oxathiazine
null
null
null
InChI=1S/3C18H13N4.Ir/c3*1-11-6-16(7-12(2)13(11)3)22-18-15(9-20)5-4-14(8-19)17(18)10-21-22;/h3*4-6,10H,1-3H3;/q3*-1;+3
AJSURWLIFMYHFI-UHFFFAOYSA-N
CC1=C(C)C(C)=[C-]2C(=C1)N1C3=C(C=CC(C#N)=C3C=[N]1[Ir+3]2123[C-]4=C(C)C(C)=C(C)C=C4N4C5=C(C=CC(C#N)=C5C=[N]14)C#N)C#N.CC1=C(C)C(C)=[C-]2C(=C1)N1C2=C(C=CC(C#N)=C2C=[N]31)C#N
C54H39IrN12
null
null
null
null
null
null
InChI=1S/C9H10N.ClH/c1-2-3-7-10-8-5-4-6-9-10;/h1,4-6,8-9H,3,7H2;1H/q+1;/p-1
AJSZUDXPQAAFEH-UHFFFAOYSA-M
[Cl-].C#CCC[N+]1=CC=CC=C1
C9H10ClN
null
null
1-(but-3-yn-1-yl)pyridin-1-ium chloride
null
null
null
InChI=1S/C19H20BrN3O3S/c1-3-27(25,26)18-9-8-17(12-15(18)13-21)22-19(24)23(2)11-10-14-4-6-16(20)7-5-14/h4-9,12H,3,10-11H2,1-2H3,(H,22,24)
AJTAFXLCNGWAKJ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=C(NC(=O)N(C)CCC2=CC=C(Br)C=C2)C=C1)C#N
C19H20BrN3O3S
CCS(=O)(=O)C1=C(C=C(C=C1)NC(=O)N(C)CCC2=CC=C(C=C2)Br)C#N
1-[2-(4-bromophenyl)ethyl]-3-(3-cyano-4-ethylsulfonylphenyl)-1-methylurea
1-[2-(4-bromophenyl)ethyl]-3-[3-cyano-4-(ethanesulfonyl)phenyl]-1-methylurea
null
{"no":1,"wo":1,"cn":1,"ep":2,"ca":1,"us":3}
null
InChI=1S/C22H20ClF3N6O2S/c1-11-19(20(21(25)26)30(2)27-11)12-8-17(34-4)18(9-14(12)23)35-10-13-15(24)6-5-7-16(13)32-22(33)31(3)28-29-32/h5-9,21H,10H2,1-4H3
AJTIDRQAPSIEBB-UHFFFAOYSA-N
COC1=C(SCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C(Cl)C(=C1)C1=C(C(F)F)N(C)N=C1C
C22H20ClF3N6O2S
null
null
1-{2-[({5-chloro-4-[5-(difluoromethyl)-1,3-dimethyl-1H-pyrazol-4-yl]-2-methoxyphenyl}sulfanyl)methyl]-3-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H14ClF3N8OS/c1-28-17(31)29(27-26-28)9-10-7-11(3-5-13(10)19)30-23-8-14(25-30)12-4-6-15(18(20,21)22)24-16(12)32-2/h3-8H,9H2,1-2H3
AJTNUYPHNRBLGB-UHFFFAOYSA-N
CSC1=C(C=CC(=N1)C(F)(F)F)C1=NN(N=C1)C1=CC(CN2N=NN(C)C2=O)=C(Cl)C=C1
C18H14ClF3N8OS
null
null
1-[(2-chloro-5-{4-[2-(methylsulfanyl)-6-(trifluoromethyl)pyridin-3-yl]-2H-1,2,3-triazol-2-yl}phenyl)methyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H19F3O3S/c1-17-11(16)10(5-6-12(13,14)15)19-8-9-4-2-3-7-18-9/h9-10H,2-8H2,1H3
AJTOHXMBDNNAFO-UHFFFAOYSA-N
COC(=O)C(CCC(F)(F)F)SCC1CCCCO1
C12H19F3O3S
null
null
methyl 5,5,5-trifluoro-2-{[(oxan-2-yl)methyl]sulfanyl}pentanoate
null
null
null
InChI=1S/C18H20N4O2/c1-12-4-3-5-14(18(12)24-2)15(16-9-19-11-21-16)8-13-6-7-20-17(10-23)22-13/h3-7,9,11,15,23H,8,10H2,1-2H3,(H,19,21)
AJTRDNGKQYXUQC-UHFFFAOYSA-N
CC1=C(C(=CC=C1)C(CC2=NC(=NC=C2)CO)C3=CN=CN3)OC
C18H20N4O2
CC1=C(C(=CC=C1)C(CC2=NC(=NC=C2)CO)C3=CN=CN3)OC
[4-[2-(1H-imidazol-5-yl)-2-(2-methoxy-3-methylphenyl)ethyl]pyrimidin-2-yl]methanol
{4-[2-(1H-imidazol-5-yl)-2-(2-methoxy-3-methylphenyl)ethyl]pyrimidin-2-yl}methanol
null
null
null
InChI=1S/C16H17F3N6O3S2/c1-4-9(6-16(17,18)19)22-14-20-7-10(12(26)24(14)3)11-13(30(27,28)5-2)25-15(23-11)29-8-21-25/h7-8H,4-6H2,1-3H3
AJTREHISKNKHKH-UHFFFAOYSA-N
CCC(CC(F)(F)F)=NC1=NC=C(C2=C(N3N=CSC3=N2)[S](=O)(=O)CC)C(=O)N1C
C16H17F3N6O3S2
CCC(CC(F)(F)F)=NC1=NC=C(C2=C(N3N=CSC3=N2)S(=O)(=O)CC)C(=O)N1C
null
5-[5-(ethanesulfonyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-3-methyl-2-[(1,1,1-trifluoropentan-3-ylidene)amino]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C18H15F4N/c19-14-3-1-12(9-16(14)21)18(11-5-7-23-8-6-11)13-2-4-15(20)17(22)10-13/h1-4,9-10,23H,5-8H2
AJTRJOKXFFWCMA-UHFFFAOYSA-N
FC1=C(F)C=C(C=C1)C(=C1CCNCC1)C1=CC(F)=C(F)C=C1
C18H15F4N
FC1=C(F)C=C(C=C1)C(=C1CCNCC1)C1=CC(F)=C(F)C=C1
4-[bis(3,4-difluorophenyl)methylidene]piperidine
4-[bis(3,4-difluorophenyl)methylidene]piperidine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001100","CHEMONTID:0000195","CHEMONTID:0001031","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0004150"],"substituents":["Diphenylmethane","Fluorobenzene","Halobenzene","Aryl fluoride","Aryl halide","Piperidine","Secondary aliphatic amine...
null
null
InChI=1S/C22H20FNO/c23-16-10-7-15(8-11-16)20-18-6-3-13-25-22(18)19-12-9-14-4-1-2-5-17(14)21(19)24-20/h1-2,4-5,7-12,18,20,22,24H,3,6,13H2/t18-,20+,22-/m1/s1
AJTXVWRZXWWMEG-VWGGSYKRSA-N
[H][C@]12CCCO[C@@]1([H])C1=CC=C3C=CC=CC3=C1N[C@H]2C1=CC=C(F)C=C1
C22H20FNO
[H]C12CCCOC1([H])C1=CC=C3C=CC=CC3=C1NC2C1=CC=C(F)C=C1
null
(2R,7R,8R)-8-(4-fluorophenyl)-3-oxa-9-azatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(18),10,12,14,16-pentaene
{"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0001715","CHEMONTID:0002458","CHEMONTID:0001100","CHEMONTID:0003899","CHEMONTID:0002012","CHEMONTID:0001031","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002348","intermediateNodes":[...
null
null
InChI=1S/C9H15ClO3/c1-3-6-7(10)4-5-13-8(6)9(11)12-2/h6-8H,3-5H2,1-2H3/t6-,7-,8-/m1/s1
AJUCCBVFQXTQPP-BWZBUEFSSA-N
CC[C@@H]1[C@H](Cl)CCO[C@H]1C(=O)OC
C9H15ClO3
CCC1C(Cl)CCOC1C(=O)OC
null
methyl (2R,3S,4R)-4-chloro-3-ethyloxane-2-carboxylate
null
null
null
InChI=1S/C19H11F6N5O3S/c20-18(21,22)11-2-3-12-9-30(17(31)29(12)8-11)16-14(34(26,32)33)5-4-13(28-16)10-1-6-15(27-7-10)19(23,24)25/h1-9H,(H2,26,32,33)
AJUCMTOEBGCCLJ-UHFFFAOYSA-N
N[S](=O)(=O)C1=C(N=C(C=C1)C1=CN=C(C=C1)C(F)(F)F)N1C=C2C=CC(=CN2C1=O)C(F)(F)F
C19H11F6N5O3S
NS(=O)(=O)C1=C(N=C(C=C1)C1=CN=C(C=C1)C(F)(F)F)N1C=C2C=CC(=CN2C1=O)C(F)(F)F
null
6-[3-oxo-6-(trifluoromethyl)-2H,3H-imidazo[1,5-a]pyridin-2-yl]-6'-(trifluoromethyl)-[2,3'-bipyridine]-5-sulfonamide
null
null
null
InChI=1S/C30H40F2N2O5/c1-5-7-15-33(16-8-6-2)29(35)20(3)34-18-24(22-11-14-25(31)26(32)17-22)27(30(36)37)28(34)21-9-12-23(13-10-21)39-19-38-4/h9-14,17,20,24,27-28H,5-8,15-16,18-19H2,1-4H3,(H,36,37)/t20?,24-,27-,28+/m1/s1
AJUDZWQATSBFNX-UKAHNIKGSA-N
CCCCN(CCCC)C(=O)C(C)N1C[C@@H]([C@H]([C@@H]1C1=CC=C(OCOC)C=C1)C(O)=O)C1=CC(F)=C(F)C=C1
C30H40F2N2O5
null
null
(2R,3R,4S)-1-[1-(dibutylcarbamoyl)ethyl]-4-(3,4-difluorophenyl)-2-[4-(methoxymethoxy)phenyl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C25H26N4O3/c1-5-7-13-32-22-11-12-23(19(15-22)8-6-2)29-17-27-24(28-29)20-10-9-18(3)21(14-20)16-26-25(30)31-4/h5,7,9-12,14-15,17H,13,16H2,1-4H3,(H,26,30)
AJUIIWCDXLJUPX-UHFFFAOYSA-N
COC(=O)NCC1=C(C)C=CC(=C1)C1=NN(C=N1)C1=C(C=C(OCC=CC)C=C1)C#CC
C25H26N4O3
null
null
methyl N-[(5-{1-[4-(but-2-en-1-yloxy)-2-(prop-1-yn-1-yl)phenyl]-1H-1,2,4-triazol-3-yl}-2-methylphenyl)methyl]carbamate
null
null
null
InChI=1S/C26H25ClF4N2O7/c1-13(23(35)40-25(2,3)4)38-17-8-7-9-18(22(17)37-6)39-19-11-16(15(28)10-14(19)27)33-21(34)12-20(26(29,30)31)32(5)24(33)36/h7-13H,1-6H3
AJUMJWYLOALQJU-UHFFFAOYSA-N
COC1=C(OC2=C(Cl)C=C(F)C(=C2)N2C(=O)C=C(N(C)C2=O)C(F)(F)F)C=CC=C1OC(C)C(=O)OC(C)(C)C
C26H25ClF4N2O7
COC1=C(OC2=C(Cl)C=C(F)C(=C2)N2C(=O)C=C(N(C)C2=O)C(F)(F)F)C=CC=C1OC(C)C(=O)OC(C)(C)C
null
tert-butyl 2-(3-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}-2-methoxyphenoxy)propanoate
null
null
null
InChI=1S/C10H4F4N2/c1-2-6-3-9-15-8(10(12,13)14)5-16(9)4-7(6)11/h1,3-5H
AJUMSVHGYHLMCL-UHFFFAOYSA-N
FC1=CN2C=C(N=C2C=C1C#C)C(F)(F)F
C10H4F4N2
null
null
7-ethynyl-6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridine
null
null
null
InChI=1S/C20H20F5N5O5S/c1-5-36(32,33)18-17(26-15-7-6-13(27-30(15)18)11(2)28-34-4)12-9-29(3)16(8-14(12)31)35-10-19(21,22)20(23,24)25/h6-9H,5,10H2,1-4H3
AJUUBGZAJUJSES-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=NN12)C(C)=NOC)C1=CN(C)C(OCC(F)(F)C(F)(F)F)=CC1=O
C20H20F5N5O5S
null
null
5-[3-(ethanesulfonyl)-6-[1-(methoxyimino)ethyl]imidazo[1,2-b]pyridazin-2-yl]-1-methyl-2-(2,2,3,3,3-pentafluoropropoxy)-1,4-dihydropyridin-4-one
null
null
null
InChI=1S/C21H23Cl2IN2O/c1-14(2)20(16-10-9-15(22)13-18(16)23)26(25-11-5-6-12-25)21(27)17-7-3-4-8-19(17)24/h3-4,7-10,13-14,20H,5-6,11-12H2,1-2H3
AJUYVFNQCNUEBS-UHFFFAOYSA-N
CC(C)C(N(N1CCCC1)C(=O)C1=C(I)C=CC=C1)C1=C(Cl)C=C(Cl)C=C1
C21H23Cl2IN2O
null
null
N-[1-(2,4-dichlorophenyl)-2-methylpropyl]-2-iodo-N-(pyrrolidin-1-yl)benzamide
null
null
null
InChI=1S/C24H24ClN5O8/c25-15-7-13(5-6-16(15)26)23(37)28-17-9-29(21(34)12-32)18-3-1-2-4-19(18)30(24(17)38)10-20(33)27-14(11-31)8-22(35)36/h1-7,11,14,17,32H,8-10,12,26H2,(H,27,33)(H,28,37)(H,35,36)/t14-,17-/m0/s1
AJVCDEIXGZHFNX-YOEHRIQHSA-N
C1[C@@H](C(=O)N(C2=CC=CC=C2N1C(=O)CO)CC(=O)N[C@@H](CC(=O)O)C=O)NC(=O)C3=CC(=C(C=C3)N)Cl
C24H24ClN5O8
C1C(C(=O)N(C2=CC=CC=C2N1C(=O)CO)CC(=O)NC(CC(=O)O)C=O)NC(=O)C3=CC(=C(C=C3)N)Cl
(3S)-3-[[2-[(3S)-3-[(4-amino-3-chlorobenzoyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
(3S)-3-{2-[(3S)-3-(4-amino-3-chlorobenzamido)-5-(2-hydroxyacetyl)-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl]acetamido}-4-oxobutanoic acid
null
{"us":4}
null
InChI=1S/C25H31N5O2/c1-16(31)28-23-9-6-10-24-20(23)11-17(14-29(2)3)15-30(24)25(32)21(26)12-18-13-27-22-8-5-4-7-19(18)22/h4-10,13,17,21,27H,11-12,14-15,26H2,1-3H3,(H,28,31)/t17?,21-/m1/s1
AJVJDAQUHLTJRT-FBLFFUNLSA-N
CN(C)CC1CN(C(=O)[C@H](N)CC2=CNC3=CC=CC=C23)C2=CC=CC(NC(C)=O)=C2C1
C25H31N5O2
CN(C)CC1CN(C(=O)C(N)CC2=CNC3=CC=CC=C23)C2=CC=CC(NC(C)=O)=C2C1
null
N-{1-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-[(dimethylamino)methyl]-1,2,3,4-tetrahydroquinolin-5-yl}acetamide
null
{"ep":2,"ca":1}
null
InChI=1S/C31H25F4N5O5/c1-39-30(41)40(38-37-39)26-12-7-13-27(45-31(33,34)35)24(26)19-43-28-15-14-22(17-25(28)32)29(21-9-4-3-5-10-21)36-44-18-20-8-6-11-23(16-20)42-2/h3-17H,18-19H2,1-2H3
AJVPJDKOASNYHX-UHFFFAOYSA-N
COC1=CC=CC(CON=C(C2=CC=CC=C2)C2=CC(F)=C(OCC3=C(C=CC=C3OC(F)(F)F)N3N=NN(C)C3=O)C=C2)=C1
C31H25F4N5O5
null
null
1-(2-{[2-fluoro-4-({[(3-methoxyphenyl)methoxy]imino}(phenyl)methyl)phenoxy]methyl}-3-(trifluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H27F4NS2/c1-4-7-16(3)22(5-2)31-23(29-21-15-18(25)10-11-20(21)26)12-13-30-19-9-6-8-17(14-19)24(27)28/h6,8-16,22,24H,4-5,7H2,1-3H3/b13-12+,29-23?
AJVWMTCPJCJBRV-LDSIBIMESA-N
CCCC(C)C(CC)SC(\C=C\SC1=CC(=CC=C1)C(F)F)=NC1=C(F)C=CC(F)=C1
C24H27F4NS2
null
null
(2E)-3-{[3-(difluoromethyl)phenyl]sulfanyl}-N-(2,5-difluorophenyl)-1-[(4-methylheptan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C37H61N15O13/c1-19(29(58)50-26(18-55)34(63)49-23(35(64)65)13-20-7-3-2-4-8-20)46-33(62)25(17-54)52-32(61)22(10-6-12-44-37(41)42)48-28(57)15-45-30(59)24(16-53)51-31(60)21(47-27(56)14-38)9-5-11-43-36(39)40/h2-4,7-8,19,21-26,53-55H,5-6,9-18,38H2,1H3,(H,45,59)(H,46,62)(H,47,56)(H,48,57)(H,49,63)(H,50,58)(H,51,60)(H...
AJWDWQSMTOYVPI-GBUUIWMSSA-N
C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C37H61N15O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-5-carbamimidamidopentanamido]-3-hydroxypropanamido]acetamido}-5-carbamimidamidopentanamido]-3-hydroxypropanamido]propanamido]-3-hydroxypropanamido]-3-phenylpropanoic acid
null
null
null
InChI=1S/C23H19N5O2S/c29-31(30)13-11-28(12-14-31)16-7-5-15(6-8-16)23-26-21-17-3-1-9-24-19(17)20-18(22(21)27-23)4-2-10-25-20/h1-10H,11-14H2,(H,26,27)
AJWGQRNWVSSEKS-UHFFFAOYSA-N
O=[S]1(=O)CCN(CC1)C1=CC=C(C=C1)C1=NC2=C3C=CC=NC3=C3N=CC=CC3=C2N1
C23H19N5O2S
O=S1(=O)CCN(CC1)C1=CC=C(C=C1)C1=NC2=C3C=CC=NC3=C3N=CC=CC3=C2N1
null
4-(4-{1H-imidazo[4,5-f]1,10-phenanthrolin-2-yl}phenyl)-1λ⁶-thiomorpholine-1,1-dione
null
null
null
InChI=1S/C22H21IN6O3/c1-3-11-31-17-9-7-15(8-10-17)16-12-21(25-24-13-16)32-14-18-19(23)5-4-6-20(18)29-22(30)28(2)26-27-29/h4-10,12-13H,3,11,14H2,1-2H3
AJWHPGJTAAXFMF-UHFFFAOYSA-N
CCCOC1=CC=C(C=C1)C1=CN=NC(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)=C1
C22H21IN6O3
null
null
1-[3-iodo-2-({[5-(4-propoxyphenyl)pyridazin-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C4H3O2/c1-2-4(6)3-5/h1,3-4H
AJWIFGGIUJMBLK-UHFFFAOYSA-N
[O]C(C=O)C#C
C4H3O2
null
null
(1-oxobut-3-yn-2-yl)oxidanyl
null
null
null
InChI=1S/C30H21F4N3O5/c1-18(38)42-35-28(23-7-3-5-9-27(23)41-17-30(33,34)29(31)32)19-10-12-20(13-11-19)36-25-8-4-2-6-22(25)24-16-21(37(39)40)14-15-26(24)36/h2-16,29H,17H2,1H3
AJWIRELQVPXYDW-UHFFFAOYSA-N
CC(=O)ON=C(C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC(=CC=C12)[N](=O)=O)C1=C(OCC(F)(F)C(F)F)C=CC=C1
C30H21F4N3O5
null
null
{[4-(3-nitro-9H-carbazol-9-yl)phenyl][2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene}amino acetate
null
null
null
InChI=1S/C21H31F2NO3/c1-5-15-17(6-2)24-18(7-3)16(20(15)27-21(25)26-4)13-11-9-8-10-12-14-19(22)23/h14H,5-13H2,1-4H3
AJWIVHXHOWDGMB-UHFFFAOYSA-N
CCC1=NC(CC)=C(CCCCCCC=C(F)F)C(OC(=O)OC)=C1CC
C21H31F2NO3
null
null
3-(8,8-difluorooct-7-en-1-yl)-2,5,6-triethylpyridin-4-yl methyl carbonate
null
null
null
InChI=1S/C24H20Br2ClFN2O/c1-12-8-16(25)21(17(26)9-12)24(31)20-13(2)29-30(3)23(20)22-18(27)10-15(11-19(22)28)7-6-14-4-5-14/h8-11,14,24,31H,4-5H2,1-3H3
AJWMRGUFQSNGGF-UHFFFAOYSA-N
CN1N=C(C)C(C(O)C2=C(Br)C=C(C)C=C2Br)=C1C1=C(Cl)C=C(C=C1F)C#CC1CC1
C24H20Br2ClFN2O
null
null
{5-[2-chloro-4-(2-cyclopropylethynyl)-6-fluorophenyl]-1,3-dimethyl-1H-pyrazol-4-yl}(2,6-dibromo-4-methylphenyl)methanol
null
null
null
InChI=1S/C19H11ClF3N7O2S/c1-29-18(31)30(28-27-29)15-4-2-3-13(20)12(15)8-32-17-26-14(9-33-17)11-5-10(6-24)16(25-7-11)19(21,22)23/h2-5,7,9H,8H2,1H3
AJWNKBFEOVCZEO-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=CN=C(C(=C2)C#N)C(F)(F)F)C(Cl)=CC=C1
C19H11ClF3N7O2S
null
null
5-(2-{[2-chloro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1,3-thiazol-4-yl)-2-(trifluoromethyl)pyridine-3-carbonitrile
null
null
null
InChI=1S/C70H112N24O29/c1-8-29(4)52(92-56(111)35(71)20-47(102)103)66(121)94-54(32(7)97)67(122)85-36(11-9-17-78-69(74)75)57(112)80-25-46(101)83-41(23-48(104)105)62(117)84-37(12-10-18-79-70(76)77)59(114)93-53(31(6)96)68(123)89-40(22-45(73)100)61(116)87-38(19-33-13-15-34(98)16-14-33)60(115)82-30(5)55(110)86-42(24-49(106)1...
AJWPVZIQUZSXHH-AMMDLIQWSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(O)=O
C70H112N24O29
null
null
(3S)-3-{2-[(2S)-2-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-methylpentanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]acetamido}-3-{[(1S)-4-carbamimidamido-1-{[(1S,2R)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-[(carboxymethyl)carbamoyl]ethyl]ca...
null
null
null
InChI=1S/C46H64N4O8/c1-31(2)30-57-37-20-18-35(19-21-37)26-36(29-40(51)38(27-33-14-10-8-11-15-33)48-45(55)58-46(5,6)7)42(52)49-41(32(3)4)43(53)47-39(28-34-16-12-9-13-17-34)44(54)50-22-24-56-25-23-50/h8-21,31-32,36,38-41,51H,22-30H2,1-7H3,(H,47,53)(H,48,55)(H,49,52)/t36-,38+,39+,40+,41+/m1/s1
AJWVUJORMVPWLM-VNSJGQPUSA-N
CC(C)COC1=CC=C(C[C@H](C[C@H](O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N2CCOCC2)C=C1
C46H64N4O8
CC(C)COC1=CC=C(CC(CC(O)C(CC2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N2CCOCC2)C=C1
null
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S)-2-methyl-1-{[(2S)-1-(morpholin-4-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}-5-{[4-(2-methylpropoxy)phenyl]methyl}-1-phenylpentan-2-yl]carbamate
null
null
null
InChI=1S/C21H39NO/c1-17-15-22(16-18(2)23-17)14-6-7-19-10-12-21(13-11-19)20-8-4-3-5-9-20/h17-21H,3-16H2,1-2H3
AJWWKMROYKEZSA-UHFFFAOYSA-N
CC1CN(CCCC2CCC(CC2)C2CCCCC2)CC(C)O1
C21H39NO
CC1CN(CC(O1)C)CCCC2CCC(CC2)C3CCCCC3
4-[3-(4-cyclohexylcyclohexyl)propyl]-2,6-dimethylmorpholine
4-(3-{[1,1'-bi(cyclohexane)]-4-yl}propyl)-2,6-dimethylmorpholine
null
null
null
InChI=1S/C29H27F4NO4/c1-36-27-24-21(11-12-34-27)38-29(19-9-7-18(8-10-19)25(30)31)23(17-5-3-2-4-6-17)22(26(32)33)20(28(24,29)35)13-16-14-37-15-16/h2-12,16,20,22-23,25-26,35H,13-15H2,1H3/t20-,22-,23+,28+,29-/m0/s1
AJWYWFPHLQTLCU-XONSSARESA-N
COC1=C2C(O[C@]3([C@@H]([C@@H](C(F)F)[C@H](CC4COC4)[C@@]23O)C2=CC=CC=C2)C2=CC=C(C=C2)C(F)F)=CC=N1
C29H27F4NO4
null
null
(2R,3S,4S,5S,6R)-4-(difluoromethyl)-6-[4-(difluoromethyl)phenyl]-12-methoxy-3-[(oxetan-3-yl)methyl]-5-phenyl-7-oxa-11-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-2-ol
null
null
null
InChI=1S/C28H40N2O7/c1-6-8-9-10-11-12-13-14-15-20-16-17-21(30(34)35)26(36-5)24(20)25-22(27(31)32)18(3)29-19(4)23(25)28(33)37-7-2/h16-17,25,29H,6-15H2,1-5H3,(H,31,32)
AJXHDVBGCZWVPS-UHFFFAOYSA-N
CCCCCCCCCCC1=CC=C(C(OC)=C1C1C(C(O)=O)=C(C)NC(C)=C1C(=O)OCC)[N](=O)=O
C28H40N2O7
null
null
4-(6-decyl-2-methoxy-3-nitrophenyl)-5-(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
null
null
null
InChI=1S/C44H28N4O4.C19H31N3O2.Zn/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27;1-5-21(6-2)18(23)11-9-16-13-17(15-20-14-16)10-12-19(24)22(7-3)8-4;/h1-24,49-52H;13-15H,5-12H2,1-4H3;/q-2;;+2
AJXMAXZZYJAQJL-UHFFFAOYSA-N
CCN(CC)C(=O)CCC1=C[N](=CC(CCC(=O)N(CC)CC)=C1)[Zn++]123[N-]4C5=CC=C4C(=C4C=CC(C(=C6C=CC([N-]16)=C(C1=[N]2C(C=C1)=C5C1=CC(O)=CC=C1)C1=CC(O)=CC=C1)C1=CC(O)=CC=C1)=[N]34)C1=CC(O)=CC=C1
C63H59N7O6Zn
null
null
null
null
null
null
InChI=1S/C14H14ClF3O2/c15-11-7-9(1-2-12(11)16)13(19)8-20-10-3-5-14(17,18)6-4-10/h1-2,7,10H,3-6,8H2
AJXPQZLHKKQIJY-UHFFFAOYSA-N
C1CC(CCC1OCC(=O)C2=CC(=C(C=C2)F)Cl)(F)F
C14H14ClF3O2
C1CC(CCC1OCC(=O)C2=CC(=C(C=C2)F)Cl)(F)F
1-(3-chloro-4-fluorophenyl)-2-(4,4-difluorocyclohexyl)oxyethanone
1-(3-chloro-4-fluorophenyl)-2-[(4,4-difluorocyclohexyl)oxy]ethan-1-one
null
null
null
InChI=1S/C20H24Cl2N2O2/c1-4-6-14(7-5-2)17-18(20(22)24-23-19(17)21)16-9-8-15(12-13(16)3)26-11-10-25/h6,8-9,12,25H,4-5,7,10-11H2,1-3H3
AJXPZFPNGCTSNK-UHFFFAOYSA-N
CCCC(=CCC)C1=C(Cl)N=NC(Cl)=C1C1=C(C)C=C(OCCO)C=C1
C20H24Cl2N2O2
null
null
2-{4-[3,6-dichloro-5-(hept-3-en-4-yl)pyridazin-4-yl]-3-methylphenoxy}ethan-1-ol
null
null
null
InChI=1S/C14H17N3O4/c1-19-12-6-4-11(5-7-14(18)20-2)10-13(12)21-9-3-8-16-17-15/h4-7,10H,3,8-9H2,1-2H3
AJXQGZJPLSXTBD-UHFFFAOYSA-N
COC1=C(C=C(C=C1)C=CC(=O)OC)OCCCN=[N+]=[N-]
C14H17N3O4
COC1=C(C=C(C=C1)C=CC(=O)OC)OCCCN=[N+]=[N-]
methyl 3-[3-(3-azidopropoxy)-4-methoxyphenyl]prop-2-enoate
methyl 3-[3-(3-azidopropoxy)-4-methoxyphenyl]prop-2-enoate
{"alternativeParents":["CHEMONTID:0003480","CHEMONTID:0000037","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0000324","CHEMONTID:0003416","CHEMONTID:0003626","CHEMONTID:0000410","CHEMONTID:0002036","CHEMONTID:0001137","CHEMONTID:0004557","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C16H18Cl2O2Te/c1-3-19-13-7-5-9-15(11-13)21(17,18)16-10-6-8-14(12-16)20-4-2/h5-12H,3-4H2,1-2H3
AJXRYXMFEVMPMW-UHFFFAOYSA-N
CCOC1=CC=CC(=C1)[Te](Cl)(Cl)C1=CC(OCC)=CC=C1
C16H18Cl2O2Te
null
null
1-ethoxy-3-[(3-ethoxyphenyl)chloro-λ⁴-tellanyl]benzene
null
null
null
InChI=1S/C42H24ClN3O/c43-42-44-39(34-21-19-25-9-1-2-12-29(25)40(34)45-42)27-11-7-10-26(23-27)30-15-8-16-33-31-13-3-5-17-36(31)46(41(30)33)28-20-22-38-35(24-28)32-14-4-6-18-37(32)47-38/h1-24H
AJXUQBYTTYTVRQ-UHFFFAOYSA-N
ClC1=NC2=C3C=CC=CC3=CC=C2C(=N1)C1=CC=CC(=C1)C1=C2N(C3=CC=CC=C3C2=CC=C1)C1=CC=C2OC3=CC=CC=C3C2=C1
C42H24ClN3O
null
null
1-(3-{2-chlorobenzo[h]quinazolin-4-yl}phenyl)-9-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-9H-carbazole
null
null
null
InChI=1S/C19H19ClF3NO4/c1-3-15(19(21,22)23)28-14-8-7-12(11-13(14)20)24(16(25)4-2)18(17(26)27)9-5-6-10-18/h2,7-8,11,15H,3,5-6,9-10H2,1H3,(H,26,27)
AJXWYVCRQXBHSB-UHFFFAOYSA-N
CCC(C(F)(F)F)OC1=C(C=C(C=C1)N(C(=O)C#C)C2(CCCC2)C(=O)O)Cl
C19H19ClF3NO4
CCC(C(F)(F)F)OC1=C(C=C(C=C1)N(C(=O)C#C)C2(CCCC2)C(=O)O)Cl
1-[3-chloro-N-prop-2-ynoyl-4-(1,1,1-trifluorobutan-2-yloxy)anilino]cyclopentane-1-carboxylic acid
1-(N-{3-chloro-4-[(1,1,1-trifluorobutan-2-yl)oxy]phenyl}prop-2-ynamido)cyclopentane-1-carboxylic acid
null
null
null
InChI=1S/C14H14ClFN2O2S2/c1-7(2)20-12-4-10(9(16)3-8(12)15)18-13(19)11-5-22-6-17(11)14(18)21/h3-4,7,11H,5-6H2,1-2H3
AJXXHGACJOLOGW-UHFFFAOYSA-N
CC(C)OC1=C(Cl)C=C(F)C(=C1)N1C(=O)C2CSCN2C1=S
C14H14ClFN2O2S2
CC(C)OC1=C(Cl)C=C(F)C(=C1)N1C(=O)C2CSCN2C1=S
null
6-[4-chloro-2-fluoro-5-(propan-2-yloxy)phenyl]-5-sulfanylidene-hexahydroimidazo[1,5-c][1,3]thiazol-7-one
null
null
null
InChI=1S/2C28H25N2.C11H11N2.Ir/c2*1-17-15-16-21-24-22(17)19-13-9-10-14-20(19)26-29-23(18-11-7-6-8-12-18)25(30(24)26)28(4,5)27(21,2)3;1-9-8-13(12-10(9)2)11-6-4-3-5-7-11;/h2*6-13,15-16H,1-5H3;3-6,8H,1-2H3;/q3*-1;+3/i2*2D3,3D3,4D3,5D3;;
AJXXSEUYMUQFIT-GGXZYFPVSA-N
[2H]C([2H])([2H])C1(C2=C(C3=CC=CC=C3)[N]3=C4N2C2=C(C=CC(C)=C2C2=C4[C-](=CC=C2)[Ir+3]3234[C-]5=CC=CC=C5N5C=C(C)C(C)=[N]25)C1(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]C([2H])([2H])C1(C2=C(C5=CC=CC=C5)[N]3=C3N2C2=C(C=CC(C)=C2C2=C3[C-]4=CC=C2)C1(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H]
C67H61IrN6
null
null
null
null
null
null
InChI=1S/C17H13Cl3N2O3/c18-13-4-2-1-3-12(13)15(23)22-16(24)21-10-5-7-11(8-6-10)25-14-9-17(14,19)20/h1-8,14H,9H2,(H2,21,22,23,24)
AJXYSUNGXJFJTE-UHFFFAOYSA-N
ClC1=C(C=CC=C1)C(=O)NC(=O)NC1=CC=C(OC2CC2(Cl)Cl)C=C1
C17H13Cl3N2O3
C1C(C1(Cl)Cl)OC2=CC=C(C=C2)NC(=O)NC(=O)C3=CC=CC=C3Cl
2-chloro-N-[[4-(2,2-dichlorocyclopropyl)oxyphenyl]carbamoyl]benzamide
3-(2-chlorobenzoyl)-1-[4-(2,2-dichlorocyclopropoxy)phenyl]urea
null
{"us":1}
null
InChI=1S/C21H13F4N5O2S/c1-33(32)19-18(30-11-15-4-3-13(21(23,24)25)10-28(15)20(30)31)27-17-5-2-12(9-29(17)19)16-8-14(22)6-7-26-16/h2-11H,1H3
AJYATPAUQRJNMA-UHFFFAOYSA-N
C[S](=O)C1=C(N=C2C=CC(=CN12)C1=CC(F)=CC=N1)N1C=C2C=CC(=CN2C1=O)C(F)(F)F
C21H13F4N5O2S
null
null
2-[6-(4-fluoropyridin-2-yl)-3-methanesulfinylimidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethyl)-2H,3H-imidazo[1,5-a]pyridin-3-one
null
null
null
InChI=1S/C45H24F9N3O3/c46-43(47,48)58-40-38(56-33-21-9-3-15-27(33)28-16-4-10-22-34(28)56)37(55-31-19-7-1-13-25(31)26-14-2-8-20-32(26)55)39(41(59-44(49,50)51)42(40)60-45(52,53)54)57-35-23-11-5-17-29(35)30-18-6-12-24-36(30)57/h1-24H
AJYCPSACOJEILD-UHFFFAOYSA-N
FC(F)(F)OC1=C(OC(F)(F)F)C(N2C3=CC=CC=C3C3=CC=CC=C23)=C(N2C3=CC=CC=C3C3=CC=CC=C23)C(N2C3=CC=CC=C3C3=CC=CC=C23)=C1OC(F)(F)F
C45H24F9N3O3
null
null
9-[2,3-bis(9H-carbazol-9-yl)-4,5,6-tris(trifluoromethoxy)phenyl]-9H-carbazole
null
null
null
InChI=1S/C23H19F3N6OS/c1-2-13-9-18(30-31-21(13)32-11-15(10-28-32)14-7-8-14)16-5-3-4-6-17(16)29-22(33)19-20(23(24,25)26)27-12-34-19/h3-6,9-12,14H,2,7-8H2,1H3,(H,29,33)
AJYDZAXTWJICSR-UHFFFAOYSA-N
CCC1=C(N=NC(=C1)C1=C(NC(=O)C2=C(N=CS2)C(F)(F)F)C=CC=C1)N1C=C(C=N1)C1CC1
C23H19F3N6OS
null
null
N-{2-[6-(4-cyclopropyl-1H-pyrazol-1-yl)-5-ethylpyridazin-3-yl]phenyl}-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C19H13ClN4O2S/c1-26-11-8-6-10(7-9-11)16-14(20)18(25)24(16)19-23-22-15-12-4-2-3-5-13(12)21-17(15)27-19/h2-9,14,16H,1H3
AJYIADCMKHFRJI-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1C(Cl)C(=O)N1C1=NN=C2C(S1)=NC1=CC=CC=C21
C19H13ClN4O2S
COC1=CC=C(C=C1)C2C(C(=O)N2C3=NN=C4C5=CC=CC=C5N=C4S3)Cl
3-chloro-4-(4-methoxyphenyl)-1-([1,3,4]thiadiazino[6,5-b]indol-3-yl)azetidin-2-one
3-chloro-4-(4-methoxyphenyl)-1-{[1,3,4]thiadiazino[6,5-b]indol-3-yl}azetidin-2-one
{"alternativeParents":["CHEMONTID:0002200","CHEMONTID:0002497","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000090","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0001026","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C31H37F4N7O2S/c1-17-22-19(6-9-42(17)21-5-4-20(33)24-23(21)37-26(36)45-24)25(40-8-3-7-28(2,43)14-40)39-27(38-22)44-16-30-10-18(32)11-41(30)15-29(12-30)13-31(29,34)35/h4-5,17-18,43H,3,6-16H2,1-2H3,(H2,36,37)
AJYLVUAQAWMFEU-UHFFFAOYSA-N
CC1N(CCC2=C(N=C(OCC34CC(F)CN3CC3(CC3(F)F)C4)N=C12)N1CCCC(C)(O)C1)C1=C2N=C(N)SC2=C(F)C=C1
C31H37F4N7O2S
null
null
1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-methyl-2-({2,2,6'-trifluoro-hexahydrospiro[cyclopropane-1,2'-pyrrolizin]-7'a-yl}methoxy)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
null
null
null
InChI=1S/C26H21F4N5O9/c1-3-17(24(38)42-9-8-31)32-22(36)13-43-14-4-6-15(7-5-14)44-20-11-18(16(27)10-19(20)35(40)41)34-23(37)12-21(26(28,29)30)33(2)25(34)39/h4-7,10-12,17H,3,9,13H2,1-2H3,(H,32,36)
AJYOLHXLLBVVOM-UHFFFAOYSA-N
CCC(NC(=O)COC1=CC=C(OC2=C(C=C(F)C(=C2)N2C(=O)C=C(N(C)C2=O)C(F)(F)F)[N](=O)=O)C=C1)C(=O)OCC#N
C26H21F4N5O9
null
null
cyanomethyl 2-[2-(4-{4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-nitrophenoxy}phenoxy)acetamido]butanoate
null
null
null
InChI=1S/C6H10N14O14/c21-14(22)7-1-9(16(25)26)5-11(18(29)30)3-8(15(23)24)4-12(19(31)32)6(13(5)20(33)34)10(2-7)17(27)28/h5-6H,1-4H2
AJYRLBDQHJCOLA-UHFFFAOYSA-N
O=[N](=O)N1CN(C2N(CN(CN(C(N(C1)[N](=O)=O)N2[N](=O)=O)[N](=O)=O)[N](=O)=O)[N](=O)=O)[N](=O)=O
C6H10N14O14
null
null
2,4,6,8,10,12,13-heptanitro-2,4,6,8,10,12,13-heptaazabicyclo[5.5.1]tridecane
null
null
null
InChI=1S/C17H17NO/c19-17-15-8-4-2-6-13(15)11-18-10-9-12-5-1-3-7-14(12)16(17)18/h1-8,16-17,19H,9-11H2
AJYTWBXVGCHSID-UHFFFAOYSA-N
OC1C2N(CCC3=CC=CC=C23)CC2=CC=CC=C12
C17H17NO
C1CN2CC3=CC=CC=C3C(C2C4=CC=CC=C41)O
6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-13-ol
7,8,12b,13-tetrahydro-5H-6-azatetraphen-13-ol
{"alternativeparents":["CHEMONTID:0002955","CHEMONTID:0003899","CHEMONTID:0002448","CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0001897","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0004150"],"class":"CHEMONTID:0001909","directparent":"CHEMONTID:0001909","intermediatenodes":[],"kingdom":"CHEMONTID:0000000",...
null
null
InChI=1S/C18H9BN2S3/c1-2-5-12-11(4-1)19-15-13(22-12)6-3-7-14(15)23-16-10-8-20-9-21-18(10)24-17(16)19/h1-9H
AJYUPPOUBKXZFR-UHFFFAOYSA-N
S1C2=NC=NC=C2C2=C1B1C3=CC=CC=C3SC3=C1C(S2)=CC=C3
C18H9BN2S3
null
null
8,14,22-trithia-18,20-diaza-1-borahexacyclo[11.10.1.0²,⁷.0⁹,²⁴.0¹⁵,²³.0¹⁶,²¹]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene
null
null
null
InChI=1S/C17H20N2O3/c1-12-8-15(19-18-10-12)11-22-16-6-4-13(2)14(9-16)5-7-17(20)21-3/h4,6,8-10H,5,7,11H2,1-3H3
AJYXVOINPNGPCG-UHFFFAOYSA-N
COC(=O)CCC1=CC(OCC2=CC(C)=CN=N2)=CC=C1C
C17H20N2O3
null
null
methyl 3-{2-methyl-5-[(5-methylpyridazin-3-yl)methoxy]phenyl}propanoate
null
null
null
InChI=1S/C44H47N3O6/c1-6-10-12-25(8-3)23-46-41(48)30-17-15-29-38-34(53-19-18-52-5)21-33-37-31(42(49)47(44(33)51)24-26(9-4)13-11-7-2)16-14-28(40(37)38)35-27(22-45)20-32(43(46)50)36(30)39(29)35/h14-17,20-21,25-26H,6-13,18-19,23-24H2,1-5H3
AJZFSYNNVLBWDY-UHFFFAOYSA-N
CCCCC(CC)CN1C(=O)C2=CC=C3C4=C(C=C5C(=O)N(CC(CC)CCCC)C(=O)C6=CC=C(C7=C(OCCOC)C=C(C1=O)C2=C37)C4=C56)C#N
C44H47N3O6
null
null
7,18-bis(2-ethylhexyl)-22-(2-methoxyethoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.2²,⁵.0³,¹².0⁴,⁹.0¹³,²³.0²⁰,²⁴]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-11-carbonitrile
null
null
null
InChI=1S/C35H69NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-34(39)36-32(31-37)35(40)33(38)29-27-25-23-21-14-12-10-8-6-4-2/h24,26,32-33,35,37-38,40H,3-23,25,27-31H2,1-2H3,(H,36,39)/t32-,33-,35-/m0/s1
AJZKIHAAJLPYQP-BVPJJHLOSA-N
CCCCCCCCCCCCCCC=CCCC(=O)N[C@@H](CO)[C@H](O)[C@@H](O)CCCCCCCCCCCC
C35H69NO4
null
null
N-[(2S,3S,4S)-1,3,4-trihydroxyhexadecan-2-yl]nonadec-4-enamide
null
null
null
InChI=1S/C19H14FN5O4S2/c20-13-2-1-5-21-17(13)18(26)19(27)24-7-11-8-25(23-15(11)9-24)31(28,29)12-3-4-14-16(6-12)30-10-22-14/h1-6,8,10,18,26H,7,9H2/t18-/m1/s1
AJZKSZBTDKNMLF-GOSISDBHSA-N
C1C2=CN(N=C2CN1C(=O)[C@@H](C3=C(C=CC=N3)F)O)S(=O)(=O)C4=CC5=C(C=C4)N=CS5
C19H14FN5O4S2
C1C2=CN(N=C2CN1C(=O)C(C3=C(C=CC=N3)F)O)S(=O)(=O)C4=CC5=C(C=C4)N=CS5
(2R)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-fluoropyridin-2-yl)-2-hydroxyethanone
(2R)-1-[2-(1,3-benzothiazole-6-sulfonyl)-2H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-(3-fluoropyridin-2-yl)-2-hydroxyethan-1-one
null
null
null
InChI=1S/C13H11N5OS/c1-9(19)15-11-8-12(18-6-3-5-14-18)17-13(16-11)10-4-2-7-20-10/h2-8H,1H3,(H,15,16,17,19)
AJZQMCSSEHXNFN-UHFFFAOYSA-N
CC(=O)NC1=CC(=NC(=N1)C2=CC=CS2)N3C=CC=N3
C13H11N5OS
CC(=O)NC1=CC(=NC(=N1)C2=CC=CS2)N3C=CC=N3
N-(6-pyrazol-1-yl-2-thiophen-2-ylpyrimidin-4-yl)acetamide
N-[6-(1H-pyrazol-1-yl)-2-(thiophen-2-yl)pyrimidin-4-yl]acetamide
{"alternativeParents":["CHEMONTID:0000075","CHEMONTID:0003886","CHEMONTID:0000097","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004506","intermediateNodes":[],"kingdom":"CHEMONT...
{"ca":1,"ep":1,"jp":1,"us":1}
null
InChI=1S/C28H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(35-27(2)30)26-36(31,32)34-24-22-29(3,4)5/h28H,6-26H2,1-5H3
AJZRMPSMVSGLEG-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCCCOCC(CP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
C28H58NO6P
CCCCCCCCCCCCCCCCCCOCC(CP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
(2-acetyloxy-3-octadecoxypropyl)-[2-(trimethylazaniumyl)ethoxy]phosphinate
2-(trimethylazaniumyl)ethyl [2-(acetyloxy)-3-(octadecyloxy)propyl]phosphonate
null
null
null
InChI=1S/C50H38/c1-49(2)44-21-13-11-17-36(44)41-29-33(24-27-45(41)49)47-38-18-8-9-19-39(38)48(42-28-32(22-26-40(42)47)31-14-6-5-7-15-31)34-23-25-37-35-16-10-12-20-43(35)50(3,4)46(37)30-34/h5-30H,1-4H3
AJZUOWZKPGVIAC-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC(=CC=C12)C1=C2C=CC=CC2=C(C2=CC=C3C4=CC=CC=C4C(C)(C)C3=C2)C2=C1C=CC(=C2)C1=CC=CC=C1
C50H38
CC1(C2=C(C=C(C=C2)C3=C4C=CC(=CC4=C(C5=CC=CC=C53)C6=CC7=C(C=C6)C8=CC=CC=C8C7(C)C)C9=CC=CC=C9)C2=CC=CC=C21)C
9-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)-2-phenylanthracene
9-(9,9-dimethyl-9H-fluoren-2-yl)-10-(9,9-dimethyl-9H-fluoren-3-yl)-2-phenylanthracene
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002044","CHEMONTID:0001550","CHEMONTID:0000018","CHEMONTID:0000020","CHEMONTID:0002279","CHEMONTID:0004477","CHEMONTID:0004149","CHEMONTID:0004475"],"substituents":["Arylnaphthalene lignan skeleton","Phenylnaphthalene","Sesquiterpenoid","Cadinane sesquiterpenoid...
null
null
InChI=1S/C89H84N4O8/c1-53-41-61(21-33-81(53)94-9)90(62-22-34-82(95-10)54(2)42-62)69-17-29-73-74-30-18-70(91(63-23-35-83(96-11)55(3)43-63)64-24-36-84(97-12)56(4)44-64)50-78(74)89(77(73)49-69)79-51-71(92(65-25-37-85(98-13)57(5)45-65)66-26-38-86(99-14)58(6)46-66)19-31-75(79)76-32-20-72(52-80(76)89)93(67-27-39-87(100-15)59...
AJZYYXIEWDBWBY-UHFFFAOYSA-N
CC1=C(C=CC(=C1)N(C2=CC(=C(C=C2)OC)C)C3=CC4=C(C=C3)C5=C(C46C7=C(C=CC(=C7)N(C8=CC(=C(C=C8)OC)C)C9=CC(=C(C=C9)OC)C)C1=C6C=C(C=C1)N(C1=CC(=C(C=C1)OC)C)C1=CC(=C(C=C1)OC)C)C=C(C=C5)N(C1=CC(=C(C=C1)OC)C)C1=CC(=C(C=C1)OC)C)OC
C89H84N4O8
CC1=C(C=CC(=C1)N(C2=CC(=C(C=C2)OC)C)C3=CC4=C(C=C3)C5=C(C46C7=C(C=CC(=C7)N(C8=CC(=C(C=C8)OC)C)C9=CC(=C(C=C9)OC)C)C1=C6C=C(C=C1)N(C1=CC(=C(C=C1)OC)C)C1=CC(=C(C=C1)OC)C)C=C(C=C5)N(C1=CC(=C(C=C1)OC)C)C1=CC(=C(C=C1)OC)C)OC
null
N2,N2,N2',N2',N7,N7,N7',N7'-octakis(4-methoxy-3-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
null
{"wo":1,"us":1}
null
InChI=1S/C94H149N19O18S/c1-18-56(12)75(109-74(115)51-99-81(118)67(45-53(6)7)104-82(119)65(38-30-41-98-94(96)97)101-83(120)66(40-43-132-17)102-91(128)78(60(16)114)112-80(117)64(95)44-52(4)5)89(126)107-71(47-55(10)11)92(129)113-42-31-39-73(113)87(124)106-68(46-54(8)9)84(121)105-70(49-62-34-26-22-27-35-62)86(123)110-77(58...
AJZZWIDDFYXULG-ZBAZJHMPSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC...
C94H149N19O18S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-4-methylpentanamido]-3-hydroxybutanamido]-4-(methylsulfanyl)butanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]acetamido}-3-methylpentanamido]-4-methylpentanoyl]pyrroli...
null
null
null
InChI=1S/C7H10O4/c1-4-2-7(10)11-5(4)3-6(8)9/h4-5H,2-3H2,1H3,(H,8,9)/t4-,5-/m0/s1
AKAAIVYNFKTNKY-WHFBIAKZSA-N
C[C@H]1CC(=O)O[C@H]1CC(=O)O
C7H10O4
CC1CC(=O)OC1CC(=O)O
2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]acetic acid
2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]acetic acid
null
null
null
InChI=1S/C30H29FN6O6/c1-3-30(42)19-8-23-27-17(11-37(23)28(40)18(19)13-43-29(30)41)26-21(32-24(39)12-36-10-15(6-7-38)34-35-36)5-4-16-14(2)20(31)9-22(33-27)25(16)26/h8-10,21,38,42H,3-7,11-13H2,1-2H3,(H,32,39)/t21-,30-/m0/s1
AKAALOAUYWCVHJ-JRPXNJEYSA-N
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)CN7C=C(N=N7)CCO)O
C30H29FN6O6
CCC1(C2=C(COC1=O)C(=O)N3CC4=C5C(CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)CN7C=C(N=N7)CCO)O
N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-[4-(2-hydroxyethyl)triazol-1-yl]acetamide
N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0²,¹⁴.0⁴,¹³.0⁶,¹¹.0²⁰,²⁴]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]acetamide
null
null
null
InChI=1S/C41H25NOS/c1-2-9-30(10-3-1)39-40-35(32-11-4-6-15-37(32)43-40)25-36(42-39)29-23-19-27(20-24-29)26-17-21-28(22-18-26)31-13-8-14-34-33-12-5-7-16-38(33)44-41(31)34/h1-25H
AKABARCKTVHOBF-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC(=NC(=C12)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=C2SC3=CC=CC=C3C2=CC=C1
C41H25NOS
null
null
6-phenyl-4-(4'-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-[1,1'-biphenyl]-4-yl)-8-oxa-5-azatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C26H24FN5O4S2/c1-37-26-29-25(32(30-26)22-13-17-7-3-2-6-16(17)12-20(22)24(28)34)23(33)14-18-8-9-19(15-21(18)27)31-10-4-5-11-38(31,35)36/h2-3,6-9,12-13,15H,4-5,10-11,14H2,1H3,(H2,28,34)
AKADUYKNXQXJPA-UHFFFAOYSA-N
CSC1=NN(C(=N1)C(=O)CC1=C(F)C=C(C=C1)N1CCCC[S]1(=O)=O)C1=CC2=C(C=CC=C2)C=C1C(N)=O
C26H24FN5O4S2
null
null
3-(5-{2-[4-(1,1-dioxo-1λ⁶,2-thiazinan-2-yl)-2-fluorophenyl]acetyl}-3-(methylsulfanyl)-1H-1,2,4-triazol-1-yl)naphthalene-2-carboxamide
null
null
null
InChI=1S/C26H26ClF3N4O4S2/c1-6-40-23-11-16(24(38-23)39-5)15-10-18(26(28,29)30)22(12-19(15)27)36-13-17-20(34-25(35)33(4)31-32-34)8-7-9-21(17)37-14(2)3/h7-12,14H,6,13H2,1-5H3
AKAHEBYQUVBGNB-UHFFFAOYSA-N
CCSC1=CC(=C(O1)SC)C1=CC(=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F
C26H26ClF3N4O4S2
null
null
1-[2-({5-chloro-4-[5-(ethylsulfanyl)-2-(methylsulfanyl)furan-3-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-(propan-2-yloxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H14F4N2O4S/c1-23-14(12-5-8(7-28-12)17(19,20)21)13(16(25)27-23)15(24)22-9-3-4-11(26-2)10(18)6-9/h3-7,13-14H,1-2H3,(H,22,24)
AKAJHDBOGDUNKL-UHFFFAOYSA-N
COC1=C(F)C=C(NC(=O)C2C(N(C)OC2=O)C2=CC(=CS2)C(F)(F)F)C=C1
C17H14F4N2O4S
null
null
N-(3-fluoro-4-methoxyphenyl)-2-methyl-5-oxo-3-[4-(trifluoromethyl)thiophen-2-yl]-1,2-oxazolidine-4-carboxamide
null
null
null
InChI=1S/C37H42N12O5/c1-5-25-31(54-22(4)41-25)35(53)45-37-42-26-19-23(32(39)50)10-12-28(26)48(37)17-8-7-16-47-29-13-11-24(33(51)40-15-9-14-38)20-27(29)43-36(47)44-34(52)30-18-21(3)46-49(30)6-2/h7-8,10-13,18-20H,5-6,9,14-17,38H2,1-4H3,(H2,39,50)(H,40,51)(H,42,45,53)(H,43,44,52)/b8-7+
AKAJUMAPDXCBAU-BQYQJAHWSA-N
CCC1=C(OC(=N1)C)C(=O)NC2=NC3=C(N2C/C=C/CN4C5=C(C=C(C=C5)C(=O)NCCCN)N=C4NC(=O)C6=CC(=NN6CC)C)C=CC(=C3)C(=O)N
C37H42N12O5
CCC1=C(OC(=N1)C)C(=O)NC2=NC3=C(N2CC=CCN4C5=C(C=C(C=C5)C(=O)NCCCN)N=C4NC(=O)C6=CC(=NN6CC)C)C=CC(=C3)C(=O)N
N-[1-[(E)-4-[5-(3-aminopropylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
N-(3-aminopropyl)-1-[(2E)-4-[5-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-amido)-1H-1,3-benzodiazol-1-yl]but-2-en-1-yl]-2-(1-ethyl-3-methyl-1H-pyrazole-5-amido)-1H-1,3-benzodiazole-5-carboxamide
null
null
null
InChI=1S/C17H21Cl2NO4S/c1-20(8-4-7-18)17(25)24-14-5-6-15(19)12(10-14)9-13(11-22-2)16(21)23-3/h5-6,10-11H,4,7-9H2,1-3H3
AKAKUKHHLYWLEA-UHFFFAOYSA-N
COC=C(CC1=CC(OC(=S)N(C)CCCCl)=CC=C1Cl)C(=O)OC
C17H21Cl2NO4S
null
null
methyl 2-[(2-chloro-5-{[(3-chloropropyl)(methyl)carbamothioyl]oxy}phenyl)methyl]-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C22H17FN4O3/c1-3-18(28)15(11-24)20(29)16-12-26-21(14-10-13(2)7-8-17(14)23)27(22(16)30)19-6-4-5-9-25-19/h4-10,12,28H,3H2,1-2H3
AKAMTBFXXNISEQ-UHFFFAOYSA-N
CCC(O)=C(C#N)C(=O)C1=CN=C(N(C2=CC=CC=N2)C1=O)C1=C(F)C=CC(C)=C1
C22H17FN4O3
null
null
2-[2-(2-fluoro-5-methylphenyl)-6-oxo-1-(pyridin-2-yl)-1,6-dihydropyrimidine-5-carbonyl]-3-hydroxypent-2-enenitrile
null
null
null
InChI=1S/C26H44INO4Si2/c1-12-13-21(32-34(10,11)26(2,3)4)25-24(27)19-16-22(29-5)23(30-6)17-20(19)28(25)18-31-14-15-33(7,8)9/h12-13,16-17,21H,14-15,18H2,1-11H3
AKANHKCLWFWBNY-UHFFFAOYSA-N
COC1=C(OC)C=C2C(I)=C(C(O[Si](C)(C)C(C)(C)C)C=CC)N(COCC[Si](C)(C)C)C2=C1
C26H44INO4Si2
null
null
2-{1-[(tert-butyldimethylsilyl)oxy]but-2-en-1-yl}-3-iodo-5,6-dimethoxy-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-indole
null
null
null
InChI=1S/C20H22N2O3S/c1-14-5-4-6-16(11-14)21-20-22(19(23)13-26-20)10-9-15-7-8-17(24-2)18(12-15)25-3/h4-8,11-12H,9-10,13H2,1-3H3
AKANQBJXXYFEEZ-UHFFFAOYSA-N
COC1=C(OC)C=C(CCN2C(=O)CSC2=NC2=CC(C)=CC=C2)C=C1
C20H22N2O3S
null
null
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)imino]-1,3-thiazolidin-4-one
null
null
null
InChI=1S/C27H34F3NS2/c1-5-6-8-20(2)11-12-22(4)33-26(17-18-32-25-10-7-9-21(3)19-25)31-24-15-13-23(14-16-24)27(28,29)30/h7,9-10,13-20,22H,5-6,8,11-12H2,1-4H3/b18-17+,31-26?
AKAQGBWJVTXKOV-MNYFIIAWSA-N
CCCCC(C)CCC(C)SC(\C=C\SC1=CC(C)=CC=C1)=NC1=CC=C(C=C1)C(F)(F)F
C27H34F3NS2
null
null
(2E)-1-[(5-methylnonan-2-yl)sulfanyl]-3-[(3-methylphenyl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C12H14O2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h6-9H,1-5H2
AKAQUBIGLASVFZ-UHFFFAOYSA-N
O=C1C=CC(=CC1=O)C1CCCCC1
C12H14O2
null
null
4-cyclohexylcyclohexa-3,5-diene-1,2-dione
null
null
null
InChI=1S/C21H23N5O2S/c1-26-20(11-12-23-26)15-5-10-18(22)19(13-15)24-21(27)14-3-6-16(7-4-14)25-29(2,28)17-8-9-17/h3-7,10-13,17H,8-9,22H2,1-2H3,(H,24,27)
AKAUQVGSTVQWPB-UHFFFAOYSA-N
CN1N=CC=C1C1=CC(NC(=O)C2=CC=C(C=C2)N=[S](C)(=O)C2CC2)=C(N)C=C1
C21H23N5O2S
CN1N=CC=C1C1=CC(NC(=O)C2=CC=C(C=C2)N=S(C)(=O)C2CC2)=C(N)C=C1
null
N-[2-amino-5-(1-methyl-1H-pyrazol-5-yl)phenyl]-4-{[cyclopropyl(methyl)oxo-λ⁶-sulfanylidene]amino}benzamide
null
null
null
InChI=1S/C71H121N15O18S/c1-20-39(14)56(69(101)75-40(15)58(90)81-50(71(103)104)29-36(8)9)85-60(92)42(17)74-67(99)54(37(10)11)83-52(89)31-73-61(93)49(30-45-24-22-21-23-25-45)78-63(95)47(27-34(4)5)80-68(100)55(38(12)13)84-65(97)51(32-105)82-59(91)41(16)76-70(102)57(44(19)88)86-64(96)48(28-35(6)7)77-62(94)46(26-33(2)3)79-6...
AKAWKULPOFOKPC-SILZBUCOSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(O)=O
C71H121N15O18S
CCC(C)C(NC(=O)C(C)NC(=O)C(NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CS)NC(=O)C(C)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(N)C(C)O)C(C)O)C(C)C)C(C)C)C(=O)NC(C)C(=O)NC(CC(C)C)C(O)=O
null
(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-4-methylpentanamido]-4-methylpentanamido]-3-hydroxybutanamido]propanamido]-3-sulfanylpropanamido]-3-methylbutanamido]-4-methylpentanamido]-3-phenylpropanamido]acetamido}-...
null
null
null
InChI=1S/C31H33N3O3/c1-3-7-25(8-4-2)31-34-30(28(37-31)16-17-29(36)33-27-11-6-18-32-20-27)24-14-12-23(13-15-24)26-10-5-9-22(19-26)21-35/h5-6,9-15,18-21,25H,3-4,7-8,16-17H2,1-2H3,(H,33,36)
AKAZQNALONABIH-UHFFFAOYSA-N
CCCC(CCC)C1=NC(=C(CCC(=O)NC2=CN=CC=C2)O1)C1=CC=C(C=C1)C1=CC(C=O)=CC=C1
C31H33N3O3
null
null
3-(4-{3'-formyl-[1,1'-biphenyl]-4-yl}-2-(heptan-4-yl)-1,3-oxazol-5-yl)-N-(pyridin-3-yl)propanamide
null
null
null
InChI=1S/C22H21ClFN5O4/c1-5-13-7-6-8-17(29-22(30)28(3)26-27-29)15(13)11-32-18-10-16(23)14(9-12(18)2)19-20(24)33-21(25-19)31-4/h6-10H,5,11H2,1-4H3
AKBBTSINWYGOQG-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C2=C(F)OC(OC)=N2)C(Cl)=C1
C22H21ClFN5O4
null
null
1-(2-{[5-chloro-4-(5-fluoro-2-methoxy-1,3-oxazol-4-yl)-2-methylphenoxy]methyl}-3-ethylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H28FN5O4/c22-15-6-2-1-5-14(15)10-13-4-3-9-27(12-13)20(30)18-16(7-8-24-19(18)29)26-21(31)25-11-17(23)28/h1-2,5-6,13,16,18H,3-4,7-12H2,(H2,23,28)(H,24,29)(H2,25,26,31)
AKBDXCFOAGQBIN-UHFFFAOYSA-N
NC(=O)CNC(=O)NC1CCNC(=O)C1C(=O)N1CCCC(CC2=C(F)C=CC=C2)C1
C21H28FN5O4
null
null
2-{[(3-{3-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-2-oxopiperidin-4-yl)carbamoyl]amino}acetamide
null
null
null