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chemical-structure

Dataset card Data Studio Files
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 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/C21H26Cl2N2O2S3/c1-7-17(28)25-12-20(2,3)14-10-13(8-9-16(14)25)21(4,5)24(6)30(26,27)18-11-15(22)19(23)29-18/h8-11H,7,12H2,1-6H3
AJHULRLGUXVITH-UHFFFAOYSA-N
CCC(=S)N1CC(C)(C)C2=CC(=CC=C12)C(C)(C)N(C)[S](=O)(=O)C1=CC(Cl)=C(Cl)S1
C21H26Cl2N2O2S3
null
null
4,5-dichloro-N-[2-(3,3-dimethyl-1-propanethioyl-2,3-dihydro-1H-indol-5-yl)propan-2-yl]-N-methylthiophene-2-sulfonamide
null
null
null
InChI=1S/C31H31F3N2O3/c1-20-3-2-4-27(28(20)21-5-8-24(9-6-21)31(32,33)34)29(37)35-25-10-7-22-18-26(19-23(22)17-25)36-13-11-30(12-14-36)38-15-16-39-30/h2-10,17,26H,11-16,18-19H2,1H3,(H,35,37)
AJHUXLSXQYCIFW-UHFFFAOYSA-N
CC1=C(C(=CC=C1)C(=O)NC2=CC3=C(CC(C3)N4CCC5(CC4)OCCO5)C=C2)C6=CC=C(C=C6)C(F)(F)F
C31H31F3N2O3
CC1=C(C(=CC=C1)C(=O)NC2=CC3=C(CC(C3)N4CCC5(CC4)OCCO5)C=C2)C6=CC=C(C=C6)C(F)(F)F
N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
N-(2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-2,3-dihydro-1H-inden-5-yl)-6-methyl-4'-(trifluoromethyl)-[1,1'-biphenyl]-2-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0000130","CHEMONTID:0004220","CHEMONTID:0000178","CHEMONTID:0000027","CHEMONTID:0000321","CHEMONTID:0003899","CHEMONTID:0004472","CHEMONTID:0000195","CHEMONTID:0001316","CHEMONTID:0001663","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:000...
null
null
InChI=1S/C14H7BrN4O/c15-14-17-6-16-12(19-14)8-4-5-9-11-7(8)2-1-3-10(11)18-13(9)20/h1-6H,(H,18,20)
AJIAGFXGHPFUDE-UHFFFAOYSA-N
BrC1=NC(=NC=N1)C1=C2C=CC=C3NC(=O)C(C=C1)=C23
C14H7BrN4O
null
null
7-(4-bromo-1,3,5-triazin-2-yl)-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4(12),5,7,9-pentaen-3-one
null
null
null
InChI=1S/C15H19NO3.ClH/c1-16(2)7-10-18-8-5-12-3-4-15-13(11-12)14(17)6-9-19-15;/h3-4,6,9,11H,5,7-8,10H2,1-2H3;1H
AJICWXUVOQKDBG-UHFFFAOYSA-N
Cl.CN(C)CCOCCC1=CC=C2OC=CC(=O)C2=C1
C15H20ClNO3
null
null
6-{2-[2-(dimethylamino)ethoxy]ethyl}-4H-chromen-4-one hydrochloride
null
null
null
InChI=1S/C20H19F2N3O2S/c1-12(2)14-5-4-6-16(24-28-26)15(14)11-27-18-9-10-25(23-18)17-8-7-13(3)19(21)20(17)22/h4-10,12H,11H2,1-3H3
AJIDJRXFNPQRFG-UHFFFAOYSA-N
CC(C)C1=CC=CC(N=[S]=O)=C1COC1=NN(C=C1)C1=C(F)C(F)=C(C)C=C1
C20H19F2N3O2S
null
null
1-(2,3-difluoro-4-methylphenyl)-3-({2-[(oxo-λ⁴-sulfanylidene)amino]-6-(propan-2-yl)phenyl}methoxy)-1H-pyrazole
null
null
null
InChI=1S/C57H34O3/c1-3-19-45-43(17-1)55(44-18-2-4-20-46(44)56(45)38-30-32-52-48(34-38)42-16-6-10-22-51(42)58-52)36-27-25-35(26-28-36)37-29-31-50-47(33-37)41-15-8-12-24-54(41)60-57(50)49-21-9-5-13-39(49)40-14-7-11-23-53(40)59-57/h1-34H
AJIFEUXPLIXXDI-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC(=CC=C12)C1=C2C=CC=CC2=C(C2=CC=C(C=C2)C2=CC=C3C(=C2)C2=CC=CC=C2OC32OC3=CC=CC=C3C3=CC=CC=C23)C2=C1C=CC=C2
C57H34O3
O1C2=CC=CC=C2C2=CC(=CC=C12)C1=C2C=CC=CC2=C(C2=CC=C(C=C2)C2=CC=C3C(=C2)C2=CC=CC=C2OC32OC3=CC=CC=C3C3=CC=CC=C23)C2=C1C=CC=C2
null
9-[4-(10-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}anthracen-9-yl)phenyl]-6,6'-spirobi[benzo[c]chromene]
null
null
null
InChI=1S/C17H16ClIN4O4S/c1-3-27-10-23(16(24)11-6-12(18)8-20-7-11)15-17(28(2,25)26)22-9-13(19)4-5-14(22)21-15/h4-9H,3,10H2,1-2H3
AJIHQIVRWLFULA-UHFFFAOYSA-N
CCOCN(C(=O)C1=CN=CC(Cl)=C1)C1=C(N2C=C(I)C=CC2=N1)[S](C)(=O)=O
C17H16ClIN4O4S
null
null
5-chloro-N-(ethoxymethyl)-N-{6-iodo-3-methanesulfonylimidazo[1,2-a]pyridin-2-yl}pyridine-3-carboxamide
null
null
null
InChI=1S/C19H20Br2F3N3O/c1-27(12-13-9-15(20)11-16(21)10-13)8-2-7-25-18(28)26-17-5-3-14(4-6-17)19(22,23)24/h3-6,9-11H,2,7-8,12H2,1H3,(H2,25,26,28)
AJILZZZNOGMEMD-UHFFFAOYSA-N
CN(CCCNC(=O)NC1=CC=C(C=C1)C(F)(F)F)CC2=CC(=CC(=C2)Br)Br
C19H20Br2F3N3O
CN(CCCNC(=O)NC1=CC=C(C=C1)C(F)(F)F)CC2=CC(=CC(=C2)Br)Br
1-[3-[(3,5-dibromophenyl)methyl-methylamino]propyl]-3-[4-(trifluoromethyl)phenyl]urea
1-(3-{[(3,5-dibromophenyl)methyl](methyl)amino}propyl)-3-[4-(trifluoromethyl)phenyl]urea
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null
null
InChI=1S/C27H32N4OS/c28-23-7-3-8-24(16-23)29-26(32)30-27(17-21-5-1-2-6-22(21)18-27)11-13-31-12-10-20(19-31)15-25-9-4-14-33-25/h1-9,14,16,20H,10-13,15,17-19,28H2,(H2,29,30,32)
AJIVFOVETYOECU-UHFFFAOYSA-N
NC1=CC=CC(NC(=O)NC2(CCN3CCC(CC4=CC=CS4)C3)CC3=CC=CC=C3C2)=C1
C27H32N4OS
null
null
1-(3-aminophenyl)-3-[2-(2-{3-[(thiophen-2-yl)methyl]pyrrolidin-1-yl}ethyl)-2,3-dihydro-1H-inden-2-yl]urea
null
null
null
InChI=1S/C16H8Cl2FN3OS/c17-9-2-1-8(7-10(9)18)16-22-14-12(24-16)4-3-11(19)13(14)15(23)21-6-5-20/h1-4,7H,6H2,(H,21,23)
AJIVSVUYVYJJFD-UHFFFAOYSA-N
FC1=CC=C2SC(=NC2=C1C(=O)NCC#N)C1=CC(Cl)=C(Cl)C=C1
C16H8Cl2FN3OS
null
null
N-(cyanomethyl)-2-(3,4-dichlorophenyl)-5-fluoro-1,3-benzothiazole-4-carboxamide
null
null
null
InChI=1S/C15H20ClN/c16-15-4-2-1-3-14(15)11-17-9-12-5-6-13(10-17)8-7-12/h1-4,12-13H,5-11H2
AJIZMQGQOXHSAJ-UHFFFAOYSA-N
C1CC2CCC1CN(C2)CC3=CC=CC=C3Cl
C15H20ClN
C1CC2CCC1CN(C2)CC3=CC=CC=C3Cl
3-[(2-chlorophenyl)methyl]-3-azabicyclo[3.2.2]nonane
3-[(2-chlorophenyl)methyl]-3-azabicyclo[3.2.2]nonane
null
null
null
InChI=1S/C19H29N2S2.HI/c1-14-12-18(3,4)20(7)16(22-14)10-9-11-17-21(8)19(5,6)13-15(2)23-17;/h9-13H,1-8H3;1H/q+1;/p-1
AJJAJRHGUHNJPT-UHFFFAOYSA-M
[I-].CN1C(SC(C)=CC1(C)C)=CC=CC1=[N+](C)C(C)(C)C=C(C)S1
C19H29IN2S2
null
null
3,4,4,6-tetramethyl-2-[3-(3,4,4,6-tetramethyl-3,4-dihydro-2H-1,3-thiazin-2-ylidene)prop-1-en-1-yl]-4H-1,3-thiazin-3-ium iodide
null
null
null
InChI=1S/C23H23N3O4/c1-14(2)25-10-11-26-19(24-22(29)21(28)20(26)23(25)30)13-16-12-17(27)8-9-18(16)15-6-4-3-5-7-15/h3-9,12,14,27-28H,10-11,13H2,1-2H3
AJJBIFKKDWVBEY-UHFFFAOYSA-N
CC(C)N1CCN2C(CC3=C(C=CC(O)=C3)C3=CC=CC=C3)=NC(=O)C(O)=C2C1=O
C23H23N3O4
CC(C)N1CCN2C(CC3=C(C=CC(O)=C3)C3=CC=CC=C3)=NC(=O)C(O)=C2C1=O
9-hydroxy-6-[(5-hydroxy-2-phenylphenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
9-hydroxy-6-({4-hydroxy-[1,1'-biphenyl]-2-yl}methyl)-2-(propan-2-yl)-1H,2H,3H,4H,8H-pyrimido[1,6-a]pyrazine-1,8-dione
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004817","CHEMONTID:0000291","CHEMONTID:0004161","CHEMONTID:0004646","CHEMONTID:0003890","CHEMONTID:0003889","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:000...
{"jp":1,"wo":1,"cn":1,"us":2}
null
InChI=1S/C21H36O2/c22-21-17-11-7-4-2-1-3-5-10-14-19(21)20(16-15-17)23-18-12-8-6-9-13-18/h17-18,21-22H,1-16H2
AJJBJDRJIVJUAO-UHFFFAOYSA-N
OC1C2CCC(OC3CCCCC3)=C1CCCCCCCCC2
C21H36O2
null
null
12-(cyclohexyloxy)bicyclo[9.3.1]pentadec-11-en-15-ol
null
null
null
InChI=1S/C9H18O3Si/c1-12-9(11)7-8(10)5-6-13(2,3)4/h5-7H2,1-4H3
AJJFAFPHEDFLRS-UHFFFAOYSA-N
COC(=O)CC(=O)CC[Si](C)(C)C
C9H18O3Si
COC(=O)CC(=O)CC[Si](C)(C)C
methyl 3-oxo-5-trimethylsilylpentanoate
methyl 3-oxo-5-(trimethylsilyl)pentanoate
{"alternativeParents":["CHEMONTID:0003417","CHEMONTID:0000133","CHEMONTID:0003416","CHEMONTID:0000118","CHEMONTID:0003998","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003195"],"directParent":"CHEMONTID:0001114","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Alipha...
null
null
InChI=1S/C24H32N5S.HI/c1-17-13-19(28-9-5-26(3)6-10-28)15-21-23(17)25-24-18(2)14-20(16-22(24)30-21)29-11-7-27(4)8-12-29;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1
AJJILEVAOUCAKE-UHFFFAOYSA-M
[I-].CN1CCN(CC1)C1=CC2=[S+]C3=C(N=C2C(C)=C1)C(C)=CC(=C3)N1CCN(C)CC1
C24H32IN5S
CC1=CC(=CC2=C1N=C3C(=CC(=[N+]4CCN(CC4)C)C=C3S2)C)N5CCN(CC5)C.[I-]
1,9-dimethyl-3-(4-methylpiperazin-1-ium-1-ylidene)-7-(4-methylpiperazin-1-yl)phenothiazine;iodide
1,9-dimethyl-3,7-bis(4-methylpiperazin-1-yl)-5λ⁴-phenothiazin-5-ylium iodide
{"alternativeParents":["CHEMONTID:0000309","CHEMONTID:0003901","CHEMONTID:0003358","CHEMONTID:0002448","CHEMONTID:0002375","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0003932","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0003359","intermediateNodes":[],"kingdom":"CHEMONT...
{"ep":1,"sg":1,"us":2}
null
InChI=1S/C21H20N4O4/c26-21(29-14-15-5-2-1-3-6-15)24-12-4-7-19(24)18-13-22-20(23-18)16-8-10-17(11-9-16)25(27)28/h1-3,5-6,8-11,13,19H,4,7,12,14H2,(H,22,23)/t19-/m0/s1
AJJNLYFNGZCMRG-IBGZPJMESA-N
C1C[C@H](N(C1)C(=O)OCC2=CC=CC=C2)C3=CN=C(N3)C4=CC=C(C=C4)[N+](=O)[O-]
C21H20N4O4
C1CC(N(C1)C(=O)OCC2=CC=CC=C2)C3=CN=C(N3)C4=CC=C(C=C4)[N+](=O)[O-]
benzyl (2S)-2-[2-(4-nitrophenyl)-1H-imidazol-5-yl]pyrrolidine-1-carboxylate
benzyl (2S)-2-[2-(4-nitrophenyl)-1H-imidazol-5-yl]pyrrolidine-1-carboxylate
{"alternativeParents":["CHEMONTID:0001097","CHEMONTID:0000036","CHEMONTID:0002416","CHEMONTID:0001227","CHEMONTID:0004612","CHEMONTID:0001162","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0001508","CHEMONTID:0003865","CHEMONTID:0003610","CHEMONTID:0000278","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C16H14FN5O3S/c1-26(23,24)14-9-22(21-20-14)13-4-2-3-12(10-5-6-10)15(13)25-16-18-7-11(17)8-19-16/h2-4,7-10H,5-6H2,1H3
AJJQALBPAXKXTQ-UHFFFAOYSA-N
C[S](=O)(=O)C1=CN(N=N1)C1=C(OC2=NC=C(F)C=N2)C(=CC=C1)C1CC1
C16H14FN5O3S
null
null
2-[2-cyclopropyl-6-(4-methanesulfonyl-1H-1,2,3-triazol-1-yl)phenoxy]-5-fluoropyrimidine
null
null
null
InChI=1S/C23H23NO4/c1-4-27-22(25)19(23(26)28-5-2)15-18-14-16(3)10-11-21(18)24-13-12-17-8-6-7-9-20(17)24/h6-15H,4-5H2,1-3H3
AJJUSDBKIYSPHF-UHFFFAOYSA-N
CCOC(=O)C(=CC1=C(C=CC(C)=C1)N1C=CC2=CC=CC=C12)C(=O)OCC
C23H23NO4
null
null
1,3-diethyl 2-{[2-(1H-indol-1-yl)-5-methylphenyl]methylidene}propanedioate
null
null
null
InChI=1S/C20H26FN3O2.C2HF3O2/c21-17-3-1-14(13-16(17)15-2-4-18(25)23-19(15)26)24-11-7-20(8-12-24)5-9-22-10-6-20;3-2(4,5)1(6)7/h1,3,13,15,22H,2,4-12H2,(H,23,25,26);(H,6,7)
AJJVEWRRFBXOOR-UHFFFAOYSA-N
OC(=O)C(F)(F)F.FC1=C(C=C(C=C1)N1CCC2(CCNCC2)CC1)C1CCC(=O)NC1=O
C22H27F4N3O4
null
null
3-(5-{3,9-diazaspiro[5.5]undecan-3-yl}-2-fluorophenyl)piperidine-2,6-dione; trifluoroacetic acid
null
null
null
InChI=1S/C24H18N8S/c1-15-5-3-8-21(26-15)23-20(18-9-10-22-27-16(2)29-31(22)13-18)14-32(30-23)24(33)28-19-7-4-6-17(11-19)12-25/h3-11,13-14H,1-2H3,(H,28,33)
AJKCRAIFDAOTLV-UHFFFAOYSA-N
CC1=NC(=CC=C1)C2=NN(C=C2C3=CN4C(=NC(=N4)C)C=C3)C(=S)NC5=CC=CC(=C5)C#N
C24H18N8S
Cc1cccc(-c2nn(C(=S)Nc3cccc(C#N)c3)cc2-c2ccc3nc(C)nn3c2)n1
N-(3-cyanophenyl)-3-(6-methylpyridin-2-yl)-4-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
N-(3-cyanophenyl)-4-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl}-3-(6-methylpyridin-2-yl)-1H-pyrazole-1-carbothioamide
{"alternativeParents":["CHEMONTID:0000314","CHEMONTID:0001530","CHEMONTID:0004152","CHEMONTID:0000099","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0000004","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002006","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C29H38N4O3S/c1-3-33-28(21-26(31-33)20-23-10-6-4-7-11-23)25-14-17-32(18-15-25)19-16-27(24-12-8-5-9-13-24)30-29(34)22-37(2,35)36/h4-13,21,25,27H,3,14-20,22H2,1-2H3,(H,30,34)/t27-/m0/s1
AJKFFDCMXZVUCJ-MHZLTWQESA-N
CCN1N=C(CC2=CC=CC=C2)C=C1C1CCN(CC[C@H](NC(=O)C[S](C)(=O)=O)C2=CC=CC=C2)CC1
C29H38N4O3S
CCN1N=C(CC2=CC=CC=C2)C=C1C1CCN(CCC(NC(=O)CS(C)(=O)=O)C2=CC=CC=C2)CC1
null
N-[(1S)-3-[4-(3-benzyl-1-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-1-phenylpropyl]-2-methanesulfonylacetamide
null
null
null
InChI=1S/C13H7Cl3N2O/c1-6-7(2)18(13(19)9(6)5-17)12-10(15)3-8(14)4-11(12)16/h3-4H,2H2,1H3
AJKFVCLXNMYAEG-UHFFFAOYSA-N
CC1=C(C(=O)N(C1=C)C2=C(C=C(C=C2Cl)Cl)Cl)C#N
C13H7Cl3N2O
CC1=C(C(=O)N(C1=C)C2=C(C=C(C=C2Cl)Cl)Cl)C#N
4-methyl-5-methylidene-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile
4-methyl-5-methylidene-2-oxo-1-(2,4,6-trichlorophenyl)-2,5-dihydro-1H-pyrrole-3-carbonitrile
{"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0000090","CHEMONTID:0000160","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002335","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C13H10F6O5/c1-22-11(21)10(20)8-4-7(23-5-12(14,15)16)2-3-9(8)24-6-13(17,18)19/h2-4H,5-6H2,1H3
AJKJPSBNGQJBOP-UHFFFAOYSA-N
COC(=O)C(=O)C1=C(C=CC(=C1)OCC(F)(F)F)OCC(F)(F)F
C13H10F6O5
COC(=O)C(=O)C1=C(C=CC(=C1)OCC(F)(F)F)OCC(F)(F)F
methyl 2-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate
methyl 2-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0000321","CHEMONTID:0003670","CHEMONTID:0000128","CHEMONTID:0001113","CHEMONTID:0003416","CHEMONTID:0001137","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0002341","intermediateNodes":[],"kingdom":"CHEMONT...
{"us":1,"wo":1}
null
InChI=1S/C17H12BrN3O2/c18-13-7-3-2-6-12(13)16(22)20-21-17(23)15-10-9-11-5-1-4-8-14(11)19-15/h1-10H,(H,20,22)(H,21,23)
AJKKUOVQSXXAIT-UHFFFAOYSA-N
BrC1=C(C=CC=C1)C(=O)NNC(=O)C1=NC2=C(C=CC=C2)C=C1
C17H12BrN3O2
C1=CC=C2C(=C1)C=CC(=N2)C(=O)NNC(=O)C3=CC=CC=C3Br
N'-(2-bromobenzoyl)quinoline-2-carbohydrazide
N'-(2-bromobenzoyl)quinoline-2-carbohydrazide
{"alternativeParents":["CHEMONTID:0003098","CHEMONTID:0001322","CHEMONTID:0000321","CHEMONTID:0001098","CHEMONTID:0001029","CHEMONTID:0003888","CHEMONTID:0004144","CHEMONTID:0001165","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C57H46N2/c1-56(2)34-35-57(3,4)53-46(28-17-29-49(53)56)42-32-33-45(41-23-9-8-22-40(41)42)52-43-24-10-12-26-47(43)54(48-27-13-11-25-44(48)52)59-51-31-15-14-30-50(51)58-55(59)39-21-16-20-38(36-39)37-18-6-5-7-19-37/h5-33,36H,34-35H2,1-4H3
AJKMUDZXAWPEAY-UHFFFAOYSA-N
CC1(C)CCC(C)(C)C2=C(C=CC=C12)C1=CC=C(C2=C1C=CC=C2)C1=C2C=CC=CC2=C(N2C3=CC=CC=C3N=C2C2=CC(=CC=C2)C2=CC=CC=C2)C2=C1C=CC=C2
C57H46N2
null
null
2-{[1,1'-biphenyl]-3-yl}-1-(10-{5',5',8',8'-tetramethyl-5',6',7',8'-tetrahydro-[1,1'-binaphthalen]-4-yl}anthracen-9-yl)-1H-1,3-benzodiazole
null
null
null
InChI=1S/C28H16N4O2/c1-2-6-16(7-3-1)21-12-17-13-22-23(34-15-33-22)14-20(17)28-31-26-18-8-4-10-29-24(18)25-19(9-5-11-30-25)27(26)32(21)28/h1-14H,15H2
AJKNMMLUANONRR-UHFFFAOYSA-N
C1OC2=C(O1)C=C1C3=NC4=C5C=CC=NC5=C5N=CC=CC5=C4N3C(=CC1=C2)C1=CC=CC=C1
C28H16N4O2
C1OC2=C(O1)C=C1C3=NC4=C5C=CC=NC5=C5N=CC=CC5=C4N3C(=CC1=C2)C1=CC=CC=C1
3-phenyl-8,10-dioxa-2,15,21,24-tetrazaheptacyclo[14.12.0.02,14.05,13.07,11.017,22.023,28]octacosa-1(16),3,5,7(11),12,14,17(22),18,20,23(28),24,26-dodecaene
3-phenyl-8,10-dioxa-2,15,21,24-tetraazaheptacyclo[14.12.0.0²,¹⁴.0⁵,¹³.0⁷,¹¹.0¹⁷,²².0²³,²⁸]octacosa-1(28),3,5,7(11),12,14,16,18,20,22,24,26-dodecaene
null
null
null
InChI=1S/C40H67N9O15/c1-19(2)15-24(43-33(56)23(11-12-30(54)55)42-36(59)32(22(6)52)47-37(60)31(21(5)51)46-29(53)17-41)34(57)44-25(16-20(3)4)38(61)48-13-7-9-27(48)35(58)45-26(18-50)39(62)49-14-8-10-28(49)40(63)64/h19-28,31-32,50-52H,7-18,41H2,1-6H3,(H,42,59)(H,43,56)(H,44,57)(H,45,58)(H,46,53)(H,47,60)(H,54,55)(H,63,64)/...
AJKOGLBOXZXOCR-RSFPQSOMSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(O)=O
C40H67N9O15
null
null
(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-(2-aminoacetamido)-3-hydroxybutanamido]-3-hydroxybutanamido]-4-carboxybutanamido]-4-methylpentanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C49H33N3S/c1-32-18-20-33(21-19-32)50(34-22-26-36(27-23-34)51-44-14-6-2-10-38(44)39-11-3-7-15-45(39)51)35-24-28-37(29-25-35)52-46-16-8-4-12-40(46)42-31-49-43(30-47(42)52)41-13-5-9-17-48(41)53-49/h2-31H,1H3
AJKPBIBDIAFQML-UHFFFAOYSA-N
CC1=CC=C(C=C1)N(C2=CC=C(C=C2)N3C4=CC=CC=C4C5=CC=CC=C53)C6=CC=C(C=C6)N7C8=CC=CC=C8C9=C7C=C1C2=CC=CC=C2SC1=C9
C49H33N3S
CC1=CC=C(C=C1)N(C2=CC=C(C=C2)N3C4=CC=CC=C4C5=CC=CC=C53)C6=CC=C(C=C6)N7C8=CC=CC=C8C9=C7C=C1C2=CC=CC=C2SC1=C9
N-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-N-(4-carbazol-9-ylphenyl)-4-methylaniline
4-(9H-carbazol-9-yl)-N-(4-methylphenyl)-N-(4-{10-thia-20-azapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-20-yl}phenyl)aniline
{"alternativeParents":["CHEMONTID:0002818","CHEMONTID:0000210","CHEMONTID:0002334","CHEMONTID:0002497","CHEMONTID:0004293","CHEMONTID:0000284","CHEMONTID:0003964","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002457","intermediateNodes":["CHEMONTID:0002452"]...
{"wo":1}
null
InChI=1S/C28H17F6N3O3/c29-27(30,31)17-11-15(12-18(14-17)28(32,33)34)13-22(37-25(39)19-7-1-2-8-20(19)26(37)40)24(38)36-21-9-3-5-16-6-4-10-35-23(16)21/h1-12,14,22H,13H2,(H,36,38)/t22-/m0/s1
AJKXIEXLUGOTNH-QFIPXVFZSA-N
C1=CC=C2C(=C1)C(=O)N(C2=O)[C@@H](CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)NC4=CC=CC5=C4N=CC=C5
C28H17F6N3O3
C1=CC=C2C(=C1)C(=O)N(C2=O)C(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)NC4=CC=CC5=C4N=CC=C5
(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)-N-quinolin-8-ylpropanamide
(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(quinolin-8-yl)propanamide
null
null
null
InChI=1S/C27H40ClN3O6/c1-17(32)36-22(26(2,3)4)24(34)31-13-9-8-10-21(31)23(33)29-16-19-14-20(28)12-11-18(19)15-30-25(35)37-27(5,6)7/h11-12,14,21-22H,8-10,13,15-16H2,1-7H3,(H,29,33)(H,30,35)/t21-,22-/m0/s1
AJLAQDWMXLRVRE-VXKWHMMOSA-N
CC(=O)O[C@@H](C(=O)N1CCCC[C@H]1C(=O)NCC1=C(CNC(=O)OC(C)(C)C)C=CC(Cl)=C1)C(C)(C)C
C27H40ClN3O6
CC(=O)OC(C(=O)N1CCCCC1C(=O)NCC2=C(C=CC(=C2)Cl)CNC(=O)OC(C)(C)C)C(C)(C)C
[(2R)-1-[(2S)-2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] acetate
(2R)-1-[(2S)-2-({[2-({[(tert-butoxy)carbonyl]amino}methyl)-5-chlorophenyl]methyl}carbamoyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl acetate
null
{"us":2}
null
InChI=1S/C21H18F4O3/c1-3-12-4-5-13(15-7-6-14(9-17(15)22)21(23,24)25)8-16(12)19-18(26)10-28-11(2)20(19)27/h4-9,11,27H,3,10H2,1-2H3
AJLBJDAYYPQYFB-UHFFFAOYSA-N
CCC1=CC=C(C=C1C1=C(O)C(C)OCC1=O)C1=C(F)C=C(C=C1)C(F)(F)F
C21H18F4O3
null
null
4-[4-ethyl-2'-fluoro-4'-(trifluoromethyl)-[1,1'-biphenyl]-3-yl]-5-hydroxy-6-methyl-3,6-dihydro-2H-pyran-3-one
null
null
null
InChI=1S/C15H19N5O6S2/c1-9(26-15(22)25-3)20-18-17-14(19(20)2)16-13(21)11-7-6-10(27-4)8-12(11)28(5,23)24/h6-9H,1-5H3
AJLFEDXGYBRBSK-UHFFFAOYSA-N
COC(=O)OC(C)N1N=NC(=NC(=O)C2=C(C=C(SC)C=C2)[S](C)(=O)=O)N1C
C15H19N5O6S2
null
null
1-(5-{[2-methanesulfonyl-4-(methylsulfanyl)benzoyl]imino}-1-methyl-2,5-dihydro-1H-1,2,3,4-tetrazol-2-yl)ethyl methyl carbonate
null
null
null
InChI=1S/C20H33NO2/c1-18(21)13-9-6-4-2-3-5-7-12-16-20(22)23-17-19-14-10-8-11-15-19/h8,10-11,14-15,18H,2-7,9,12-13,16-17,21H2,1H3
AJLFSEWNCZCDPO-UHFFFAOYSA-N
CC(N)CCCCCCCCCCC(=O)OCC1=CC=CC=C1
C20H33NO2
null
null
benzyl 12-aminotridecanoate
null
null
null
InChI=1S/C13H16Cl3NO4.C8H6Cl2O3.C6H3Cl3N2O2/c1-2-3-4-19-5-6-20-11(18)8-21-13-10(15)7-9(14)12(16)17-13;9-5-1-2-7(6(10)3-5)13-4-8(11)12;7-1-3(10)2(8)5(9)11-4(1)6(12)13/h7H,2-6,8H2,1H3;1-3H,4H2,(H,11,12);(H2,10,11)(H,12,13)
AJLFTKFXYHAEEZ-UHFFFAOYSA-N
NC1=C(Cl)C(Cl)=NC(C(O)=O)=C1Cl.OC(=O)COC1=C(Cl)C=C(Cl)C=C1.CCCCOCCOC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=N1
C27H25Cl8N3O9
null
null
2-(2,4-dichlorophenoxy)acetic acid; 2-butoxyethyl 2-[(3,5,6-trichloropyridin-2-yl)oxy]acetate; 4-amino-3,5,6-trichloropyridine-2-carboxylic acid
null
null
null
InChI=1S/C25H24O4/c1-26-20-11-9-17(10-12-20)13-22-21-15-24(28-3)23(27-2)14-19(21)16-29-25(22)18-7-5-4-6-8-18/h4-15,25H,16H2,1-3H3/b22-13-
AJLGVAPDSCZENL-XKZIYDEJSA-N
COC1=CC=C(C=C1)/C=C/2\C(OCC3=CC(=C(C=C32)OC)OC)C4=CC=CC=C4
C25H24O4
COC1=CC=C(C=C1)C=C2C(OCC3=CC(=C(C=C32)OC)OC)C4=CC=CC=C4
(4Z)-6,7-dimethoxy-4-[(4-methoxyphenyl)methylidene]-3-phenyl-1H-isochromene
(4Z)-6,7-dimethoxy-4-[(4-methoxyphenyl)methylidene]-3-phenyl-3,4-dihydro-1H-2-benzopyran
null
null
null
InChI=1S/C55H62N4.Ni/c1-50(2,3)31-22-24-41-37(26-31)42-39(52(7,8)9)28-35(30-21-23-38-36(25-30)45-40(55(38,16)17)27-32(29-56-45)51(4,5)6)46-47(42)59(41)49(58-46)34-20-18-19-33-43(53(10,11)12)48(54(13,14)15)57-44(33)34;/h18-24,26-29H,1-17H3;/q-2;+2
AJLHSRAJOMEEHR-UHFFFAOYSA-N
CC(C)(C)C1=C(C2=C3[N-]1[Ni++]14[C-]5=C(C=CC6=C5C5=C(C=C(C=[N]15)C(C)(C)C)C6(C)C)C1=C5C6=C(C7=CC(=CC=C7N6C(C3=CC=C2)=[N]45)C(C)(C)C)C(=C1)C(C)(C)C)C(C)(C)C |c:6,13,15,20,40,42,49,51,61,t:4,11,18,22,34,36,38,53,(5.08,5.73,;5.77,4.3,;4.18,4.42,;4.87,2.99,;7.35,4.17,;8.11,2.93,;9.54,3.26,;9.62,4.71,;8.3,5.3,;6.58,7.62,;8.0...
C55H62N4Ni
null
null
null
null
null
null
InChI=1S/C20H23F4N3O4/c1-3-15-16(13-5-4-6-14(21)17(13)31-15)25-26-18(28)27(19(29)30-2)12-9-7-11(8-10-12)20(22,23)24/h4-6,11-12,15H,3,7-10H2,1-2H3,(H,26,28)
AJLJOGUFPVRVPR-UHFFFAOYSA-N
CCC1OC2=C(F)C=CC=C2C1=NNC(=O)N(C1CCC(CC1)C(F)(F)F)C(=O)OC
C20H23F4N3O4
null
null
methyl N-[N'-(2-ethyl-7-fluoro-2,3-dihydro-1-benzofuran-3-ylidene)hydrazinecarbonyl]-N-[4-(trifluoromethyl)cyclohexyl]carbamate
null
null
null
InChI=1S/C18H31NO2.ClH/c1-4-5-6-7-8-9-10-11-16(19)15-12-13-17(20-2)18(14-15)21-3;/h12-14,16H,4-11,19H2,1-3H3;1H
AJLLZZVPDUMQFR-UHFFFAOYSA-N
Cl.CCCCCCCCCC(N)C1=CC(OC)=C(OC)C=C1
C18H32ClNO2
null
null
1-(3,4-dimethoxyphenyl)decan-1-amine hydrochloride
null
null
null
InChI=1S/C16H24O/c1-16(2,3)15-11-8-10-14(13-15)9-6-4-5-7-12-17/h6,8-11,13,17H,4-5,7,12H2,1-3H3/b9-6+
AJLQDWJASNEHGE-RMKNXTFCSA-N
CC(C)(C)C1=CC(\C=C\CCCCO)=CC=C1
C16H24O
CC(C)(C)C1=CC(C=CCCCCO)=CC=C1
null
(5E)-6-(3-tert-butylphenyl)hex-5-en-1-ol
null
null
null
InChI=1S/C19H14O5S.C15H26NO/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19;1-3-4-5-6-7-8-13-17-14-16-11-9-15(2)10-12-16/h1-12,20-21H;9-12H,3-8,13-14H2,1-2H3/q;+1/p-1
AJLRFAZJMAJDOM-UHFFFAOYSA-M
CCCCCCCCOC[N+]1=CC=C(C)C=C1.OC1=CC=C(C=C1)C1(O[S](=O)(=O)C2=CC=CC=C12)C1=CC=C([O-])C=C1
C34H39NO6S
null
null
4-methyl-1-[(octyloxy)methyl]pyridin-1-ium 4-[3-(4-hydroxyphenyl)-1,1-dioxo-3H-2,1λ⁶-benzoxathiol-3-yl]benzen-1-olate
null
null
null
InChI=1S/2C8H17O.4C5H11.O.2Sn/c2*1-3-5-6-8(4-2)7-9;4*1-3-5-4-2;;;/h2*8H,3-7H2,1-2H3;4*5H,3-4H2,1-2H3;;;/q2*-1;;;;;;2*+1
AJLXNDCVESNOJT-UHFFFAOYSA-N
CCCCC(CC)CO[Sn](O[Sn](OCC(CC)CCCC)(C(CC)CC)C(CC)CC)(C(CC)CC)C(CC)CC |(6.67,8.13,;5.33,8.9,;4,8.13,;4,6.59,;2.67,5.82,;1.33,6.59,;,5.82,;2.67,4.27,;4.81,3.06,;6.25,3.89,;7.7,4.73,;9.15,3.9,;10.6,3.06,;12.14,3.06,;13.47,2.29,;13.47,.75,;12.12,,;14.81,3.06,;16.14,2.29,;17.48,3.06,;18.81,2.29,;10.48,4.67,;11.82,3.9,;13.15,...
C36H78O3Sn2
null
null
5,13-diethyl-8,8,10,10-tetrakis(pentan-3-yl)-7,9,11-trioxa-8,10-distannaheptadecane
null
null
null
InChI=1S/C24H26N4O5/c1-2-32-23(31)20-4-3-15-28(20)21(29)14-7-16-5-8-17(9-6-16)22(30)33-19-12-10-18(11-13-19)27-24(25)26/h5-14,20H,2-4,15H2,1H3,(H4,25,26,27)/t20-/m1/s1
AJMANFUZXQIJPJ-HXUWFJFHSA-N
CCOC(=O)[C@H]1CCCN1C(=O)C=CC1=CC=C(C=C1)C(=O)OC1=CC=C(NC(N)=N)C=C1
C24H26N4O5
CCOC(=O)C1CCCN1C(=O)C=CC1=CC=C(C=C1)C(=O)OC1=CC=C(NC(N)=N)C=C1
null
ethyl (2R)-1-(3-{4-[(4-carbamimidamidophenoxy)carbonyl]phenyl}prop-2-enoyl)pyrrolidine-2-carboxylate
null
null
null
InChI=1S/C23H22ClF3N4O5S/c1-2-35-22(34)18-15(8-31-9-16(23(26,27)11-31)36-10-17(32)33)29-20(21-28-5-6-37-21)30-19(18)13-4-3-12(25)7-14(13)24/h3-7,16,19H,2,8-11H2,1H3,(H,29,30)(H,32,33)/t16?,19-/m0/s1
AJMBHVIYKRKXEV-CVMIBEPCSA-N
CCOC(=O)C1=C(NC(=N[C@H]1C2=C(C=C(C=C2)F)Cl)C3=NC=CS3)CN4CC(C(C4)(F)F)OCC(=O)O
C23H22ClF3N4O5S
CCOC(=O)C1=C(NC(=NC1C2=C(C=C(C=C2)F)Cl)C3=NC=CS3)CN4CC(C(C4)(F)F)OCC(=O)O
2-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]oxyacetic acid
2-[(1-{[(6R)-6-(2-chloro-4-fluorophenyl)-5-(ethoxycarbonyl)-2-(1,3-thiazol-2-yl)-1,6-dihydropyrimidin-4-yl]methyl}-4,4-difluoropyrrolidin-3-yl)oxy]acetic acid
null
null
null
InChI=1S/C18H16FN9O2/c1-10-5-4-6-13(28-18(29)27(3)25-26-28)12(10)8-30-14-7-20-15(11(2)23-14)16-17(19)21-9-22-24-16/h4-7,9H,8H2,1-3H3
AJMBTVIDFIPFDR-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(C)=C(N=C2)C2=NN=CN=C2F)C(C)=CC=C1
C18H16FN9O2
null
null
1-[2-({[5-(5-fluoro-1,2,4-triazin-6-yl)-6-methylpyrazin-2-yl]oxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H17F4N3O2/c1-11-2-3-12(16(26)25-24-14-4-7-23-9-13(14)19)8-15(11)27-10-17(5-6-17)18(20,21)22/h2-4,7-9H,5-6,10H2,1H3,(H,23,24)(H,25,26)
AJMKPDHWJFUXSF-UHFFFAOYSA-N
CC1=CC=C(C=C1OCC1(CC1)C(F)(F)F)C(=O)NNC1=CC=NC=C1F
C18H17F4N3O2
CC1=CC=C(C=C1OCC1(CC1)C(F)(F)F)C(=O)NNC1=CC=NC=C1F
null
N'-(3-fluoropyridin-4-yl)-4-methyl-3-{[1-(trifluoromethyl)cyclopropyl]methoxy}benzohydrazide
null
null
null
InChI=1S/C15H10ClF3N2O2/c1-8(16)4-15(19)7-22-11-3-2-10(18)13(12(11)15)23-14-20-5-9(17)6-21-14/h2-3,5-6H,1,4,7H2
AJMMMURWWTYIBZ-UHFFFAOYSA-N
FC1=CN=C(OC2=C3C(OCC3(F)CC(Cl)=C)=CC=C2F)N=C1
C15H10ClF3N2O2
null
null
2-{[3-(2-chloroprop-2-en-1-yl)-3,5-difluoro-2,3-dihydro-1-benzofuran-4-yl]oxy}-5-fluoropyrimidine
null
null
null
InChI=1S/C8H8NS.BrH/c1-7-2-3-9-4-5-10-8(9)6-7;/h2-6H,1H3;1H/q+1;/p-1
AJMNYROYLVLMJI-UHFFFAOYSA-M
[Br-].CC1=CC=[N+]2C=CSC2=C1
C8H8BrNS
null
null
7-methyl-4λ⁵-[1,3]thiazolo[3,2-a]pyridin-4-ylium bromide
null
null
null
InChI=1S/C33H45FN2O5/c1-8-10-11-20(3)30-29(31(37)38)25(23-12-15-27-28(17-23)41-19-40-27)18-35(30)33(6,7)32(39)36(22(5)9-2)24-13-14-26(34)21(4)16-24/h12-17,20,22,25,29-30H,8-11,18-19H2,1-7H3,(H,37,38)/t20-,22?,25-,29-,30+/m1/s1
AJMOBRPYLNYFGP-BLJBNRNLSA-N
[H][C@]1([C@H](C)CCCC)[C@@H]([C@H](CN1C(C)(C)C(=O)N(C(C)CC)C1=CC(C)=C(F)C=C1)C1=CC=C2OCOC2=C1)C(O)=O
C33H45FN2O5
null
null
(2S,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{1-[(butan-2-yl)(4-fluoro-3-methylphenyl)carbamoyl]-1-methylethyl}-2-[(2R)-hexan-2-yl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C17H12N4.C10H15.Cl.F6P.Rh/c1-2-6-12(7-3-1)20-21-15-13-8-4-10-18-16(13)17-14(15)9-5-11-19-17;1-6-7(2)9(4)10(5)8(6)3;;1-7(2,3,4,5)6;/h1-11,20H;1-5H3;;;/q;3*-1;+3
AJMOCLXXZONRHK-UHFFFAOYSA-N
[Rh+3]12345([C-]6(C)[C]1(C)=[C]2(C)[C]3(=[C]46C)C)([Cl-])[N]1=CC=CC2=C1C1=C(C2=NNC2=CC=CC=C2)C=CC=[N]51.[P+5]([F-])([F-])([F-])([F-])([F-])[F-] |c:19,21,24,32,34,37,t:17,30,39,(13.61,8.17,;16.88,6.06,;17.13,4.84,;16.1,7.39,;17.31,7.71,;16.1,8.93,;17.3,8.58,;16.88,10.25,;18.23,8.17,;19.47,8.17,;17.13,11.47,;13.61,10.66,...
C27H27ClF6N4PRh
null
null
null
null
null
null
InChI=1S/C15H16F3N5OS/c16-15(17,18)14-21-13(22-24-14)10-3-6-23(7-4-10)5-1-2-12-20-11(8-19)9-25-12/h9-10H,1-7H2
AJMOEJVIGZOOQN-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1CCN(CCCC2=NC(=CS2)C#N)CC1
C15H16F3N5OS
null
null
2-(3-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl}propyl)-1,3-thiazole-4-carbonitrile
null
null
null
InChI=1S/C17H14Cl2FN3OS/c18-11-8-22-17(23-9-11)24-13-4-3-12(20)16(19)15(13)14(7-21)25-6-5-10-1-2-10/h3-4,8-10,14H,1-2,5-6H2
AJMPKLLWKMJZFI-UHFFFAOYSA-N
FC1=C(Cl)C(C(SCCC2CC2)C#N)=C(OC2=NC=C(Cl)C=N2)C=C1
C17H14Cl2FN3OS
null
null
2-{2-chloro-6-[(5-chloropyrimidin-2-yl)oxy]-3-fluorophenyl}-2-[(2-cyclopropylethyl)sulfanyl]acetonitrile
null
null
null
InChI=1S/C15H12N2O2/c18-14-12-3-1-2-4-13(12)15(17(14)9-10-19-15)11-5-7-16-8-6-11/h1-8H,9-10H2
AJMQPUUZKKMOND-UHFFFAOYSA-N
O=C1N2CCOC2(C2=CC=CC=C12)C1=CC=NC=C1
C15H12N2O2
C1COC2(N1C(=O)C3=CC=CC=C32)C4=CC=NC=C4
9b-pyridin-4-yl-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one
9b-(pyridin-4-yl)-2H,3H,5H,9bH-[1,3]oxazolo[2,3-a]isoindol-5-one
{"alternativeParents":["CHEMONTID:0000127","CHEMONTID:0000089","CHEMONTID:0002448","CHEMONTID:0001664","CHEMONTID:0000108","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001820","...
{"wo":1}
null
InChI=1S/C16H19N7O3S/c1-4-27-15(19-26-14-17-8-9-18-14)25-10-12-11(2)6-5-7-13(12)23-16(24)22(3)20-21-23/h5-9H,4,10H2,1-3H3,(H,17,18)
AJMRDKFIAIZJLI-UHFFFAOYSA-N
CCSC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NOC1=NC=CN1
C16H19N7O3S
null
null
1-(2-{[(ethylsulfanyl)[(1H-imidazol-2-yloxy)imino]methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H8F3N9O2/c1-22(2)10(24)23-19-8(18-21-23)7-15-4-3-5(16-7)6-17-9(25-20-6)11(12,13)14/h3-4H,1-2H3
AJMUVTAJPUGLBW-UHFFFAOYSA-N
CN(C)C(=O)N1N=NC(=N1)C1=NC=CC(=N1)C1=NOC(=N1)C(F)(F)F
C11H8F3N9O2
null
null
N,N-dimethyl-5-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl}-2H-1,2,3,4-tetrazole-2-carboxamide
null
null
null
InChI=1S/C14H8ClN5O2/c1-8-2-3-10(12(20-8)11-7-17-13(15)21-11)22-14-18-5-9(4-16)6-19-14/h2-3,5-7H,1H3
AJMWITRCCCTJRZ-UHFFFAOYSA-N
CC1=NC(C2=CN=C(Cl)O2)=C(OC2=NC=C(C=N2)C#N)C=C1
C14H8ClN5O2
null
null
2-{[2-(2-chloro-1,3-oxazol-5-yl)-6-methylpyridin-3-yl]oxy}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C36H40N2O4S2/c1-37-15-13-35-27-11-9-25(31(35)21(37)17-19-5-7-23(39-3)33(41-27)29(19)35)43-44-26-10-12-28-36-14-16-38(2)22(32(26)36)18-20-6-8-24(40-4)34(42-28)30(20)36/h5-12,21-22,25-28,31-32H,13-18H2,1-4H3
AJNBPPRHUVJSPP-UHFFFAOYSA-N
COC1=C2OC3C=CC(SSC4C=CC5OC6=C(OC)C=CC7=C6C55CCN(C)C(C7)C45)C4C5CC(C=C1)=C2C34CCN5C
C36H40N2O4S2
COC1=C2OC3C=CC(SSC4C=CC5OC6=C(OC)C=CC7=C6C55CCN(C)C(C7)C45)C4C5CC(C=C1)=C2C34CCN5C
null
10-methoxy-16-({10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,14-tetraen-16-yl}disulfanyl)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,14-tetraene
null
null
null
InChI=1S/C25H29F3N4O5/c1-5-21(23(31-36-7-3)37-20-13-10-11-18(15-20)16-25(26,27)28)30-29-17-19-12-8-9-14-22(19)32(34-4)24(33)35-6-2/h8-15,17H,5-7,16H2,1-4H3/b29-17+,30-21+,31-23-
AJNDKXXENKDQKG-WBTYRFQQSA-N
CCO\N=C(/OC1=CC(CC(F)(F)F)=CC=C1)\C(\CC)=N\N=C\C1=C(C=CC=C1)N(OC)C(=O)OCC
C25H29F3N4O5
CCON=C(OC1=CC(CC(F)(F)F)=CC=C1)C(CC)=NN=CC1=C(C=CC=C1)N(OC)C(=O)OCC
null
3-(2,2,2-trifluoroethyl)phenyl (Z,2E)-N-ethoxy-2-[(E)-2-({2-[(ethoxycarbonyl)(methoxy)amino]phenyl}methylidene)hydrazin-1-ylidene]butanimidate
null
null
null
InChI=1S/C97H171N27O29/c1-21-52(18)71(100)90(146)117-66(40-126)89(145)124-76(54(20)129)95(151)110-59(28-30-70(131)132)80(136)114-64(37-55-38-103-43-105-55)84(140)108-58(27-29-69(99)130)81(137)116-65(39-125)87(143)113-62(35-46(6)7)85(141)122-74(50(14)15)92(148)115-63(36-47(8)9)86(142)121-73(49(12)13)91(147)109-56(25-22-...
AJNGHPWYNCCTDA-VQLKBEHKSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(...
C97H171N27O29
null
null
null
null
null
null
InChI=1S/C31H25Cl4N3OS/c32-24-12-11-17(14-26(24)34)23(16-36)22(21-7-4-8-25(33)29(21)35)15-27(38-37)28-30(39)18-9-10-19(13-18)31(28)40-20-5-2-1-3-6-20/h1-8,11-12,14,18-19,22-23H,9-10,13,15,37H2
AJNHMTVCDQYOIS-UHFFFAOYSA-N
NN=C(CC(C(C#N)C1=CC(Cl)=C(Cl)C=C1)C1=C(Cl)C(Cl)=CC=C1)C1=C(SC2=CC=CC=C2)C2CCC(C2)C1=O
C31H25Cl4N3OS
null
null
3-(2,3-dichlorophenyl)-2-(3,4-dichlorophenyl)-5-hydrazinylidene-5-[4-oxo-2-(phenylsulfanyl)bicyclo[3.2.1]oct-2-en-3-yl]pentanenitrile
null
null
null
InChI=1S/C75H127N21O30/c1-11-34(5)57(72(122)89-45(75(125)126)28-54(110)111)92-67(117)46-20-17-25-96(46)51(105)32-83-69(119)59(37(8)98)91-50(104)31-81-62(112)40(18-13-15-23-76)84-48(102)29-80-63(113)42(21-22-52(106)107)86-71(121)58(35(6)12-2)93-74(124)61(39(10)100)94-65(115)41(19-14-16-24-77)85-73(123)60(38(9)99)95-70(1...
AJNKFFGEAOHZOC-FJJHUZNSSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(O)=...
C75H127N21O30
null
null
(2S)-2-[(2S,3S)-2-{[(2S)-1-{2-[(2S,3R)-2-{2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S)-6-amino-2-[(2S,3R)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-carboxypropanamido]-3-carbamoylpropanamido]acetamido}-3-methylbutanamido]-3-hydroxybutanamido]hexanamido]-3-hydroxybutanamido]-3-meth...
null
null
null
InChI=1S/C12H13Cl2NO3/c1-2-18-15-11(5-6-12(16)17)8-3-4-9(13)10(14)7-8/h3-4,7H,2,5-6H2,1H3,(H,16,17)
AJNODFVPUBWWGB-UHFFFAOYSA-N
CCON=C(CCC(O)=O)C1=CC(Cl)=C(Cl)C=C1
C12H13Cl2NO3
CCON=C(CCC(=O)O)C1=CC(=C(C=C1)Cl)Cl
4-(3,4-dichlorophenyl)-4-ethoxyiminobutanoic acid
4-(3,4-dichlorophenyl)-4-(ethoxyimino)butanoic acid
null
{"us":1,"wo":1}
null
InChI=1S/C26H24ClFN4O/c1-15(2)32-11-9-23(31-32)24-16(3)12-18(13-17(24)4)20-14-19(28)7-8-22(20)30-26(33)25-21(27)6-5-10-29-25/h5-15H,1-4H3,(H,30,33)
AJNQLNKRBRFZSK-UHFFFAOYSA-N
CC(C)N1C=CC(=N1)C1=C(C)C=C(C=C1C)C1=C(NC(=O)C2=C(Cl)C=CC=N2)C=CC(F)=C1
C26H24ClFN4O
null
null
3-chloro-N-{5-fluoro-3',5'-dimethyl-4'-[1-(propan-2-yl)-1H-pyrazol-3-yl]-[1,1'-biphenyl]-2-yl}pyridine-2-carboxamide
null
null
null
InChI=1S/C18H15BrF3N5O2S/c1-11-4-3-5-15(27-17(28)26(2)24-25-27)14(11)10-30-16(18(20,21)22)23-29-13-8-6-12(19)7-9-13/h3-9H,10H2,1-2H3
AJNQUDWYRBAVRQ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(=NOC2=CC=C(Br)C=C2)C(F)(F)F)C(C)=CC=C1
C18H15BrF3N5O2S
null
null
1-{2-[({1-[(4-bromophenoxy)imino]-2,2,2-trifluoroethyl}sulfanyl)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H32O5/c1-21-9-5-16-17(7-12-24-20(29-24)18(25)8-10-22(16,24)2)23(21,27)11-6-15(21)14-3-4-19(26)28-13-14/h3-4,13,15-18,20,25,27H,5-12H2,1-2H3/t15-,16+,17-,18-,20-,21-,22-,23+,24-/m1/s1
AJNRACKZFYTWQS-OXLHBSMFSA-N
[H][C@]12O[C@]11CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=COC(=O)C=C3)[C@@]1(C)CC[C@H]2O
C24H32O5
null
null
5-[(1S,2R,5R,6R,8S,11R,12S,15S,16R)-5,12-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁶]octadecan-15-yl]-2H-pyran-2-one
null
null
null
InChI=1S/C24H29BrN4O4S/c1-24(2,12-6-9-20-7-4-3-5-8-20)22(29(31)19-30)18-34(32,33)28-15-13-27(14-16-28)23-11-10-21(25)17-26-23/h3-5,7-8,10-11,17,19,22,31H,12-16,18H2,1-2H3
AJNSEIBDBBPDOU-UHFFFAOYSA-N
CC(C)(CC#CC1=CC=CC=C1)C(CS(=O)(=O)N2CCN(CC2)C3=NC=C(C=C3)Br)N(C=O)O
C24H29BrN4O4S
CC(C)(CC#CC1=CC=CC=C1)C(CS(=O)(=O)N2CCN(CC2)C3=NC=C(C=C3)Br)N(C=O)O
N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]sulfonyl-3,3-dimethyl-6-phenylhex-5-yn-2-yl]-N-hydroxyformamide
N-(1-{[4-(5-bromopyridin-2-yl)piperazin-1-yl]sulfonyl}-3,3-dimethyl-6-phenylhex-5-yn-2-yl)-N-hydroxyformamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0003901","CHEMONTID:0000283","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0003886","CHEMONTID:0001029","CHEMONTID:0002279","CHEMONTID:0001157","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0000376","CHEMONTID:0004139","CHEMONTID:000...
{"no":1,"jp":2,"wo":1,"ep":1,"ca":1,"us":2}
null
InChI=1S/C18H16Cl2N4O3/c1-3-26-18(25)17(23-27-4-2)24-16-11(10-21-24)8-9-14(22-16)12-6-5-7-13(19)15(12)20/h5-10H,3-4H2,1-2H3/b23-17+
AJNTWEMITCOOBL-HAVVHWLPSA-N
CCO\N=C(\N1N=CC2=CC=C(N=C12)C1=C(Cl)C(Cl)=CC=C1)C(=O)OCC
C18H16Cl2N4O3
null
null
ethyl (2E)-2-[6-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-2-(ethoxyimino)acetate
null
null
null
InChI=1S/C18H16Cl2N4O3/c1-3-26-18(25)17(23-27-4-2)24-16-11(10-21-24)8-9-14(22-16)12-6-5-7-13(19)15(12)20/h5-10H,3-4H2,1-2H3/b23-17-
AJNTWEMITCOOBL-QJOMJCCJSA-N
CCO\N=C(/N1N=CC2=CC=C(N=C12)C1=C(Cl)C(Cl)=CC=C1)C(=O)OCC
C18H16Cl2N4O3
null
null
ethyl (2Z)-2-[6-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-2-(ethoxyimino)acetate
null
null
null
InChI=1S/C21H27ClN4O4/c1-12-15(20(28)25(2)24-12)18(27)16-21(29)26(14-8-10-30-11-9-14)17(19(22)23-16)13-6-4-3-5-7-13/h13-14,28H,3-11H2,1-2H3
AJNUFDNFYADLJF-UHFFFAOYSA-N
CN1N=C(C)C(C(=O)C2=NC(Cl)=C(C3CCCCC3)N(C3CCOCC3)C2=O)=C1O
C21H27ClN4O4
null
null
5-chloro-6-cyclohexyl-3-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-1-(oxan-4-yl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C8H15O5PS/c1-2-11-14(15,12-5-7-3-9-7)13-6-8-4-10-8/h7-8H,2-6H2,1H3
AJNZYKGREXHIPZ-UHFFFAOYSA-N
CCO[P](=S)(OCC1CO1)OCC1CO1
C8H15O5PS
null
null
O-ethyl O,O-bis[(oxiran-2-yl)methyl] phosphorothioate
null
null
null
InChI=1S/C24H21FN6O2S/c1-4-15-11-22(21(33-3)12-18(15)23-19(25)10-9-17(13-26)27-23)34-14-16-7-5-6-8-20(16)31-24(32)30(2)28-29-31/h5-12H,4,14H2,1-3H3
AJOLJFMKOVJXRV-UHFFFAOYSA-N
CCC1=C(C=C(OC)C(SCC2=C(C=CC=C2)N2N=NN(C)C2=O)=C1)C1=C(F)C=CC(=N1)C#N
C24H21FN6O2S
null
null
6-[2-ethyl-5-methoxy-4-({[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)phenyl]-5-fluoropyridine-2-carbonitrile
null
null
null
InChI=1S/C19H14N4O5/c24-14-5-6-15(18(26)10-14)22-23-16-9-13(4-7-17(16)25)21-20-12-3-1-2-11(8-12)19(27)28/h1-10,24-26H,(H,27,28)
AJOPIWWIBAPXFN-UHFFFAOYSA-N
OC(=O)C1=CC=CC(=C1)N=NC1=CC=C(O)C(=C1)N=NC1=C(O)C=C(O)C=C1
C19H14N4O5
OC(=O)C1=CC=CC(=C1)N=NC1=CC=C(O)C(=C1)N=NC1=C(O)C=C(O)C=C1
null
3-(2-{3-[2-(2,4-dihydroxyphenyl)diazen-1-yl]-4-hydroxyphenyl}diazen-1-yl)benzoic acid
null
null
null
InChI=1S/C18H18FN3O3/c1-4-24-15-10-20-9-14(19)16(15)22-18(23)25-17(21-22)13-7-5-12(6-8-13)11(2)3/h5-11H,4H2,1-3H3
AJORGYNMNJBWMS-UHFFFAOYSA-N
CCOC1=CN=CC(F)=C1N1N=C(OC1=O)C1=CC=C(C=C1)C(C)C
C18H18FN3O3
null
null
3-(3-ethoxy-5-fluoropyridin-4-yl)-5-[4-(propan-2-yl)phenyl]-2,3-dihydro-1,3,4-oxadiazol-2-one
null
null
null
InChI=1S/2C20H14O2.C6H4O2.2C6H6/c2*21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22;7-5-1-2-6(8)4-3-5;2*1-2-4-6-5-3-1/h2*1-12,21-22H;1-4H;2*1-6H
AJOTWBISJHDXCK-UHFFFAOYSA-N
OC1=C(C2=C(C=CC=C2)C=C1)C1=C(O)C=CC2=C1C=CC=C2.OC1=C(C2=C(C=CC=C2)C=C1)C1=C(O)C=CC2=C1C=CC=C2.O=C1C=CC(=O)C=C1.C1=CC=CC=C1.C1=CC=CC=C1
C58H44O6
null
null
bis([1,1'-binaphthalene]-2,2'-diol); bis(benzene); cyclohexa-2,5-diene-1,4-dione
null
null
null
InChI=1S/C14H8Cl4N2O3/c15-8-5-9(16)11(18)12(10(8)17)20-14(23)13(22)19-6-2-1-3-7(21)4-6/h1-5,21H,(H,19,22)(H,20,23)
AJOXDAWTKDTNHE-UHFFFAOYSA-N
C1=CC(=CC(=C1)O)NC(=O)C(=O)NC2=C(C(=CC(=C2Cl)Cl)Cl)Cl
C14H8Cl4N2O3
C1=CC(=CC(=C1)O)NC(=O)C(=O)NC2=C(C(=CC(=C2Cl)Cl)Cl)Cl
N-(3-hydroxyphenyl)-N'-(2,3,5,6-tetrachlorophenyl)oxamide
N-(3-hydroxyphenyl)-N'-(2,3,5,6-tetrachlorophenyl)ethanediamide
{"alternativeParents":["CHEMONTID:0000285","CHEMONTID:0003282","CHEMONTID:0001099","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0001030","CHEMONTID:0001663","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002309","intermediateNodes":["CHEMONTID:0000347",...
null
null
InChI=1S/C24H28F3NS2/c1-4-22(12-17(2)3)30-24(28-21-7-5-6-20(27)14-21)10-11-29-23-13-18(15-25)8-9-19(23)16-26/h5-11,13-14,17,22H,4,12,15-16H2,1-3H3/b11-10+,28-24?
AJOXPTGJYOBOQC-WPUIQPQASA-N
CCC(CC(C)C)SC(\C=C\SC1=C(CF)C=CC(CF)=C1)=NC1=CC(F)=CC=C1
C24H28F3NS2
null
null
(2E)-3-{[2,5-bis(fluoromethyl)phenyl]sulfanyl}-N-(3-fluorophenyl)-1-[(5-methylhexan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C15H18N6O2S/c1-15(2,14-16-18-19-20(14)3)21-10-9-12(17-21)11-7-5-6-8-13(11)24(4,22)23/h5-10H,1-4H3
AJOXSMGEJUVJPN-UHFFFAOYSA-N
CN1N=NN=C1C(C)(C)N1C=CC(=N1)C1=C(C=CC=C1)[S](C)(=O)=O
C15H18N6O2S
null
null
5-{2-[3-(2-methanesulfonylphenyl)-1H-pyrazol-1-yl]propan-2-yl}-1-methyl-1H-1,2,3,4-tetrazole
null
null
null
InChI=1S/C32H47NO2/c1-31-21-19-27-25(16-18-29-32(27,2)22-20-30(35)33(29)3)26(31)17-15-24(31)13-9-4-5-10-14-28(34)23-11-7-6-8-12-23/h6-8,11-12,24-27,29H,4-5,9-10,13-22H2,1-3H3/t24-,25-,26-,27-,29+,31+,32+/m0/s1
AJOXTYZTWDKKGZ-WXXHGPGGSA-N
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2CCCCCCC(=O)C4=CC=CC=C4)CC[C@@H]5[C@@]3(CCC(=O)N5C)C
C32H47NO2
CC12CCC3C(C1CCC2CCCCCCC(=O)C4=CC=CC=C4)CCC5C3(CCC(=O)N5C)C
(1S,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(7-oxo-7-phenylheptyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
(4aR,4bS,6aR,7S,9aS,9bS,11aR)-1,4a,6a-trimethyl-7-(7-oxo-7-phenylheptyl)-hexadecahydro-1H-indeno[5,4-f]quinolin-2-one
{"alternativeParents":["CHEMONTID:0003252","CHEMONTID:0003245","CHEMONTID:0003056","CHEMONTID:0004298","CHEMONTID:0000350","CHEMONTID:0003787","CHEMONTID:0003671","CHEMONTID:0000321","CHEMONTID:0001581","CHEMONTID:0000164","CHEMONTID:0001664","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0000278","CHEMONTID:000455...
{"jp":1,"us":2,"wo":2}
null
InChI=1S/C40H51BN4O6S/c1-6-15-33(41-50-32-26-29-25-31(38(29,3)4)39(32,5)51-41)43-36(46)35(28-16-9-8-10-17-28)45-24-12-11-22-40(21-7-2,37(45)47)44-52(48,49)30-20-13-18-27-19-14-23-42-34(27)30/h6,8-10,13-14,16-20,23,29,31-33,35,44H,1,7,11-12,15,21-22,24-26H2,2-5H3,(H,43,46)/t29-,31-,32+,33-,35-,39-,40-/m0/s1
AJOYXMMZOWKMBC-MGOGZBSDSA-N
[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CC=C)NC(=O)[C@@H](N1CCCC[C@](CCC)(N[S](=O)(=O)C2=CC=CC3=C2N=CC=C3)C1=O)C1=CC=CC=C1
C40H51BN4O6S
[H]C12CC([H])(C1(C)C)C1(C)OB(OC1([H])C2)C(CC=C)NC(=O)C(N1CCCCC(CCC)(NS(=O)(=O)C2=CC=CC3=C2N=CC=C3)C1=O)C1=CC=CC=C1
null
(2S)-2-[(3S)-2-oxo-3-propyl-3-(quinoline-8-sulfonamido)azepan-1-yl]-2-phenyl-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0²,⁶]decan-4-yl]but-3-en-1-yl]acetamide
null
null
null
InChI=1S/C12H17BO5/c1-12(2,3)18-11(14)8-6-5-7-9(13(15)16)10(8)17-4/h5-7,15-16H,1-4H3
AJPANRUJPRODTL-UHFFFAOYSA-N
COC1=C(C=CC=C1B(O)O)C(=O)OC(C)(C)C
C12H17BO5
B(C1=C(C(=CC=C1)C(=O)OC(C)(C)C)OC)(O)O
[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
{3-[(tert-butoxy)carbonyl]-2-methoxyphenyl}boronic acid
{"intermediateNodes":["CHEMONTID:0002344"],"alternativeParents":["CHEMONTID:0001350","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000321","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001238","CHEMONTID:0000415","CHEMONTID:0003998","CHEMONTID:0001370","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents"...
{"uy":1,"in":1,"jp":1,"wo":5,"cn":2,"ca":1,"us":8}
null
InChI=1S/C24H17F3N2O4/c25-17-10-16(11-18(26)13-17)20(8-9-33-24(30)21-6-1-2-7-23(21)27)22(14-28)15-4-3-5-19(12-15)29(31)32/h1-7,10-13,20,22H,8-9H2/t20-,22-/m1/s1
AJPBDHCDTDLXQN-IFMALSPDSA-N
FC1=CC(=CC(F)=C1)[C@@H](CCOC(=O)C1=C(F)C=CC=C1)[C@H](C#N)C1=CC(=CC=C1)[N](=O)=O
C24H17F3N2O4
FC1=CC(=CC(F)=C1)C(CCOC(=O)C1=C(F)C=CC=C1)C(C#N)C1=CC(=CC=C1)N(=O)=O
null
(3S,4S)-4-cyano-3-(3,5-difluorophenyl)-4-(3-nitrophenyl)butyl 2-fluorobenzoate
null
null
null
InChI=1S/C26H33N3O/c1-17(2)20-10-12-21(13-11-20)29-26-23-8-6-5-7-22(23)24(18(3)28-26)15-19-9-14-25(30-4)27-16-19/h5-9,14,16-17,20-21H,10-13,15H2,1-4H3,(H,28,29)/t20-,21-
AJPIMHBJDZQPBP-MEMLXQNLSA-N
COC1=NC=C(CC2=C(C)N=C(N[C@H]3CC[C@@H](CC3)C(C)C)C3=C2C=CC=C3)C=C1
C26H33N3O
null
null
4-[(6-methoxypyridin-3-yl)methyl]-3-methyl-N-[(1r,4r)-4-(propan-2-yl)cyclohexyl]isoquinolin-1-amine
null
null
null
InChI=1S/C25H26ClN5O6/c1-30(23(34)14-28-9-10-32)16-8-7-15(18(26)12-16)11-22(33)21-13-19(25(36)37-2)29-31(21)20-6-4-3-5-17(20)24(27)35/h3-8,12-13,28,32H,9-11,14H2,1-2H3,(H2,27,35)
AJPMNKQYZRMEHC-UHFFFAOYSA-N
COC(=O)C1=NN(C(=C1)C(=O)CC1=C(Cl)C=C(C=C1)N(C)C(=O)CNCCO)C1=C(C=CC=C1)C(N)=O
C25H26ClN5O6
null
null
methyl 1-(2-carbamoylphenyl)-5-[2-(2-chloro-4-{2-[(2-hydroxyethyl)amino]-N-methylacetamido}phenyl)acetyl]-1H-pyrazole-3-carboxylate
null
null
null
InChI=1S/C30H27BrF13N3O3/c1-4-6-9-15-19(26(33,29(39,40)41)28(37,38)30(42,43)44)18(14(3)5-2)21(31)23(20(15)27(34,35)36)47-24(48)16-10-7-11-17(22(16)32)46-25(49)50-13-8-12-45/h7,10-11,14H,4-6,8-9,13H2,1-3H3,(H,46,49)(H,47,48)
AJPOYXLTYCEHCN-UHFFFAOYSA-N
CCCCC1=C(C(C(C)CC)=C(Br)C(NC(=O)C2=C(F)C(NC(=O)OCCC#N)=CC=C2)=C1C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F
C30H27BrF13N3O3
null
null
2-cyanoethyl N-(3-{[2-bromo-3-(butan-2-yl)-5-butyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl}-2-fluorophenyl)carbamate
null
null
null
InChI=1S/C18H16ClF2N3O2/c1-2-3-4-13-5-6-15(16(19)9-13)17(23-26-14-10-25-11-14)18(20,21)24-8-7-22-12-24/h5-9,12,14H,2,10-11H2,1H3
AJPUPWJOEDDQJS-UHFFFAOYSA-N
CCC#CC1=CC(Cl)=C(C=C1)C(=NOC1COC1)C(F)(F)N1C=CN=C1
C18H16ClF2N3O2
null
null
{1-[4-(but-1-yn-1-yl)-2-chlorophenyl]-2,2-difluoro-2-(1H-imidazol-1-yl)ethylidene}(oxetan-3-yloxy)amine
null
null
null
InChI=1S/C25H20ClN5O2/c1-31-22-6-7-27-14-21(22)20-4-2-15(8-23(20)31)16-3-5-24(28-11-16)33-18-9-17(10-18)32-19-12-29-25(26)30-13-19/h2-8,11-14,17-18H,9-10H2,1H3/t17-,18-
AJPUUSVYUPOAQU-IYARVYRRSA-N
CN1C2=CC=NC=C2C2=CC=C(C=C12)C1=CN=C(O[C@H]2C[C@@H](C2)OC2=CN=C(Cl)N=C2)C=C1
C25H20ClN5O2
null
null
2-chloro-5-[(1r,3r)-3-[(5-{5-methyl-5H-pyrido[4,3-b]indol-7-yl}pyridin-2-yl)oxy]cyclobutoxy]pyrimidine
null
null
null
InChI=1S/C28H32N10O2S/c1-17(2)37(18(3)4)16-24-29-11-12-36(24)23-10-9-19(15-30-23)13-22(39)25-27(41-5)33-35-38(25)21-8-6-7-20(14-21)26-31-28(40)34-32-26/h6-12,14-15,17-18H,13,16H2,1-5H3,(H2,31,32,34,40)
AJPWLACTORIJJZ-UHFFFAOYSA-N
CSC1=C(N(N=N1)C1=CC(=CC=C1)C1=NNC(=O)N1)C(=O)CC1=CN=C(C=C1)N1C=CN=C1CN(C(C)C)C(C)C
C28H32N10O2S
null
null
3-[3-(5-{2-[6-(2-{[bis(propan-2-yl)amino]methyl}-1H-imidazol-1-yl)pyridin-3-yl]acetyl}-4-(methylsulfanyl)-1H-1,2,3-triazol-1-yl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C108H187N29O34S2/c1-19-54(11)82(132-97(159)68(40-52(7)8)124-94(156)67(34-38-173-18)121-101(163)74(49-172)130-89(151)62(112)39-51(5)6)102(164)116-47-77(143)119-63(29-23-26-35-109)91(153)129-73(48-138)100(162)125-69(41-61-45-114-50-117-61)98(160)137-87(60(17)140)107(169)123-66(32-33-78(144)145)93(155)127-71(43-7...
AJPXFZYSSUZQRX-MUJCWWEISA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(...
C108H187N29O34S2
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S,2S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-5-amino-1-{[(1S)-1-[({[(1S)-5-amino-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]-2-carbamoylethyl]carbamoyl}pentyl]carbamoyl}-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-m...
null
null
null
InChI=1S/C32H40N2O8/c1-4-6-13-33(14-7-5-2)28(35)19-34-18-25(21-8-11-26-22(16-21)12-15-41-26)30(32(38)39)31(34)24-10-9-23(40-3)17-27(24)42-20-29(36)37/h8-12,15-17,25,30-31H,4-7,13-14,18-20H2,1-3H3,(H,36,37)(H,38,39)/t25-,30-,31+/m1/s1
AJPYZCSHCFKRPR-NSQROVRMSA-N
CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=C(OCC(O)=O)C=C(OC)C=C1)C(O)=O)C1=CC=C2OC=CC2=C1
C32H40N2O8
null
null
(2R,3R,4S)-4-(1-benzofuran-5-yl)-2-[2-(carboxymethoxy)-4-methoxyphenyl]-1-[(dibutylcarbamoyl)methyl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C32H31ClF3N7O5/c1-41(2)42(3)28(44)30(47-29(45)21-13-9-4-5-10-14-21)48-31(46)39-26-23(16-15-20-11-7-6-8-12-20)25(18-37)40-43(26)27-24(33)17-22(19-38-27)32(34,35)36/h6-8,11-12,17,19,21,30H,4-5,9-10,13-14H2,1-3H3,(H,39,46)
AJQAZEWFJUYMRP-UHFFFAOYSA-N
CN(C)N(C)C(=O)C(OC(=O)NC1=C(C#CC2=CC=CC=C2)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C#N)OC(=O)C1CCCCCC1
C32H31ClF3N7O5
null
null
[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-cyano-4-(2-phenylethynyl)-1H-pyrazol-5-yl}carbamoyl)oxy](N,N',N'-trimethylhydrazinecarbonyl)methyl cycloheptanecarboxylate
null
null
null
InChI=1S/C34H38BrFN2O5/c1-4-5-6-7-22(3)38(25-13-14-28(36)27(35)17-25)31(39)19-37-18-26(24-12-15-29-30(16-24)43-20-42-29)32(34(40)41)33(37)23-10-8-21(2)9-11-23/h8-17,22,26,32-33H,4-7,18-20H2,1-3H3,(H,40,41)/t22?,26-,32-,33+/m1/s1
AJQBPPKEULBPGQ-MSHBBIRXSA-N
CCCCCC(C)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(C)C=C1)C(O)=O)C1=CC=C2OCOC2=C1)C1=CC(Br)=C(F)C=C1
C34H38BrFN2O5
CCCCCC(C)N(C(=O)CN1CC(C(C1C1=CC=C(C)C=C1)C(O)=O)C1=CC=C2OCOC2=C1)C1=CC(Br)=C(F)C=C1
null
(2R,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[(3-bromo-4-fluorophenyl)(heptan-2-yl)carbamoyl]methyl}-2-(4-methylphenyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C20H16N4S/c1-23-17-9-4-2-7-14(17)22-20(23)25-13-16-19-11-6-12-24(19)18-10-5-3-8-15(18)21-16/h2-12H,13H2,1H3
AJQCSZDFDRXENK-UHFFFAOYSA-N
CN1C(SCC2=NC3=CC=CC=C3N3C=CC=C23)=NC2=CC=CC=C12
C20H16N4S
null
null
1-methyl-2-[({pyrrolo[1,2-a]quinoxalin-4-yl}methyl)sulfanyl]-1H-1,3-benzodiazole
null
null
null
InChI=1S/C17H20N2O3/c1-17(2,3)13-6-4-5-7-14(13)22-11-16(21)19-15-9-8-12(20)10-18-15/h4-10,20H,11H2,1-3H3,(H,18,19,21)
AJQJTUQBGHEQKP-UHFFFAOYSA-N
CC(C)(C)C1=CC=CC=C1OCC(=O)NC2=NC=C(C=C2)O
C17H20N2O3
CC(C)(C)C1=CC=CC=C1OCC(=O)NC2=NC=C(C=C2)O
2-(2-tert-butylphenoxy)-N-(5-hydroxypyridin-2-yl)acetamide
2-(2-tert-butylphenoxy)-N-(5-hydroxypyridin-2-yl)acetamide
null
null
null
InChI=1S/C16H19ClF3N3S/c1-9(2)14-21-22-15(23(14)10(3)4)24-8-11-12(16(18,19)20)6-5-7-13(11)17/h5-7,9-10H,8H2,1-4H3
AJQPNGXAMSLMSI-UHFFFAOYSA-N
CC(C)N1C(SCC2=C(C=CC=C2Cl)C(F)(F)F)=NN=C1C(C)C
C16H19ClF3N3S
null
null
3-({[2-chloro-6-(trifluoromethyl)phenyl]methyl}sulfanyl)-4,5-bis(propan-2-yl)-4H-1,2,4-triazole
null
null
null
InChI=1S/C19H13N3O5/c1-9-7-14-15(17(24)26-9)19(12(8-20)16(21)27-14)11-5-3-4-6-13(11)22(10(2)23)18(19)25/h3-7H,21H2,1-2H3
AJQQANMDVBMWRE-UHFFFAOYSA-N
CC1=CC2=C(C(=O)O1)C3(C4=CC=CC=C4N(C3=O)C(=O)C)C(=C(O2)N)C#N
C19H13N3O5
CC(=O)N1C(=O)C2(C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c2ccccc21
1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
1-acetyl-2'-amino-7'-methyl-2,5'-dioxo-1,2-dihydro-5'H-spiro[indole-3,4'-pyrano[3,2-c]pyran]-3'-carbonitrile
{"alternativeParents":["CHEMONTID:0000481","CHEMONTID:0002448","CHEMONTID:0001658","CHEMONTID:0003891","CHEMONTID:0003922","CHEMONTID:0003033","CHEMONTID:0004144","CHEMONTID:0001168","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:000183...
null
null
InChI=1S/C17H22ClN3O.C17H19NO3/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21;1-21-17(20)11-5-10-16(19)18-12-14-8-4-7-13-6-2-3-9-15(13)14/h3-6,11-12,14,22H,7-10H2,1-2H3;2-4,6-9H,5,10-12H2,1H3,(H,18,19)
AJQQHOHCZVXSPF-UHFFFAOYSA-N
COC(=O)CCCC(=O)NCC1=CC=CC2=C1C=CC=C2.CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1
C34H41ClN4O4
null
null
5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol; methyl 4-{[(naphthalen-1-yl)methyl]carbamoyl}butanoate
null
null
null
InChI=1S/C22H16F5N5O2/c1-31(16-8-34-17-4-9(22(25,26)27)3-14(24)18(16)17)21(33)10-5-11-15(6-13(10)23)30-20(28)12-7-29-32(2)19(11)12/h3-7,16H,8H2,1-2H3,(H2,28,30)
AJQSPCGQFIEEBI-UHFFFAOYSA-N
CN1C2=C(C=N1)C(=NC3=CC(=C(C=C32)C(=O)N(C)C4COC5=C4C(=CC(=C5)C(F)(F)F)F)F)N
C22H16F5N5O2
CN1C2=C(C=N1)C(=NC3=CC(=C(C=C32)C(=O)N(C)C4COC5=C4C(=CC(=C5)C(F)(F)F)F)F)N
4-amino-7-fluoro-N-[4-fluoro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
4-amino-7-fluoro-N-[4-fluoro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethyl-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
null
null
null
InChI=1S/C24H18S2Te2/c1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)27-28-24-18-10-8-16-22(24)26-20-13-5-2-6-14-20/h1-18H
AJQTUCXIUKQGJX-UHFFFAOYSA-N
S(C1=CC=CC=C1)C1=C([Te][Te]C2=C(SC3=CC=CC=C3)C=CC=C2)C=CC=C1
C24H18S2Te2
null
null
1-(phenylsulfanyl)-2-{[2-(phenylsulfanyl)phenyl]ditellanyl}benzene
null
null
null
InChI=1S/C13H15N5O2S/c14-9-1-5-11(6-2-9)17-13(16)18-21(19,20)12-7-3-10(15)4-8-12/h1-8H,14-15H2,(H3,16,17,18)
AJQYIGLAGHPGSX-UHFFFAOYSA-N
C1=CC(=CC=C1N)N/C(=N/S(=O)(=O)C2=CC=C(C=C2)N)/N
C13H15N5O2S
C1=CC(=CC=C1N)NC(=NS(=O)(=O)C2=CC=C(C=C2)N)N
1-(4-aminophenyl)-2-(4-aminophenyl)sulfonylguanidine
N'-(4-aminobenzenesulfonyl)-N-(4-aminophenyl)guanidine
{"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0000284","CHEMONTID:0001157","CHEMONTID:0000270","CHEMONTID:0000375","CHEMONTID:0002450","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000031","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
null
null
InChI=1S/C23H17F3N2O5/c1-31-22(29)18(12-28)21(33-23(30)32-2)10-16(13-4-3-5-15(24)8-13)17(11-27)14-6-7-19(25)20(26)9-14/h3-9,16-17H,10H2,1-2H3/b21-18-/t16-,17-/m0/s1
AJQYIWAVOCOVOV-UFWLVTMUSA-N
COC(=O)O\C(C[C@H]([C@@H](C#N)C1=CC(F)=C(F)C=C1)C1=CC(F)=CC=C1)=C(\C#N)C(=O)OC
C23H17F3N2O5
null
null
methyl (2Z,5R,6R)-2,6-dicyano-6-(3,4-difluorophenyl)-5-(3-fluorophenyl)-3-[(methoxycarbonyl)oxy]hex-2-enoate
null
null
null