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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/C26H22F9N5O5S/c1-4-46(42,43)20-18(37-22-36-9-16(10-40(20)22)45-15-7-5-14(6-8-15)25(30,31)32)17-11-39(13(2)3)23(38-19(17)41)44-12-24(28,29)21(27)26(33,34)35/h5-11,13,21H,4,12H2,1-3H3
AXJNIXJDRRFHMV-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(OC3=CC=C(C=C3)C(F)(F)F)=CN12)C1=CN(C(C)C)C(OCC(F)(F)C(F)C(F)(F)F)=NC1=O
C26H22F9N5O5S
null
null
5-[3-(ethanesulfonyl)-6-[4-(trifluoromethyl)phenoxy]imidazo[1,2-a]pyrimidin-2-yl]-2-(2,2,3,4,4,4-hexafluorobutoxy)-1-(propan-2-yl)-1,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C26H20N2O2/c1-17-5-3-7-21-25(17)29-23(27-21)15-13-19-9-11-20(12-10-19)14-16-24-28-22-8-4-6-18(2)26(22)30-24/h3-16H,1-2H3
AXJNYTPBJVFTTI-UHFFFAOYSA-N
CC1=C2OC(C=CC3=CC=C(C=CC4=NC5=CC=CC(C)=C5O4)C=C3)=NC2=CC=C1
C26H20N2O2
null
null
7-methyl-2-(2-{4-[2-(7-methyl-1,3-benzoxazol-2-yl)ethenyl]phenyl}ethenyl)-1,3-benzoxazole
null
null
null
InChI=1S/C35H35F5N8O5/c1-3-24-28(45-14-11-34(18-45)10-4-13-47(34)31(51)27-29(50)22(36)7-12-41-27)32(52)48-33(43-30(44-48)20-8-15-53-16-9-20)46(24)17-25(49)42-23-6-5-21(35(38,39)40)26(37)19(23)2/h5-8,12,50H,3-4,9-11,13-18H2,1-2H3,(H,42,49)/t34-/m1/s1
AXKINNKNTQRSEH-UUWRZZSWSA-N
CCC1=C(N2CC[C@]3(CCCN3C(=O)C3=C(O)C(F)=CC=N3)C2)C(=O)N2N=C(N=C2N1CC(=O)NC1=C(C)C(F)=C(C=C1)C(F)(F)F)C1=CCOCC1
C35H35F5N8O5
CCC1=C(N2CCC3(CCCN3C(=O)C3=C(O)C(F)=CC=N3)C2)C(=O)N2N=C(N=C2N1CC(=O)NC1=C(C)C(F)=C(C=C1)C(F)(F)F)C1=CCOCC1
null
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(5R)-1-(4-fluoro-3-hydroxypyridine-2-carbonyl)-1,7-diazaspiro[4.4]nonan-7-yl]-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]acetamide
null
null
null
InChI=1S/C19H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-19(22)16-15-18(20)21/h15-16H,2-14,17H2,1H3,(H,20,21)/b16-15+
AXKKHKOJPYVIKN-FOCLMDBBSA-N
CCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)O
C19H34O4
CCCCCCCCCCCCCCCOC(=O)C=CC(=O)O
(E)-4-oxo-4-pentadecoxybut-2-enoic acid
(2E)-4-oxo-4-(pentadecyloxy)but-2-enoic acid
{"alternativeParents":["CHEMONTID:0000339","CHEMONTID:0000346","CHEMONTID:0003626","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000324","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMO...
{"cn":1,"tw":1}
null
InChI=1S/C24H17ClF3N7O3/c1-2-30-22(37)14-8-17-13(6-5-12(11-36)32-17)15(10-29)20(14)33-23(38)18-9-19(24(26,27)28)34-35(18)21-16(25)4-3-7-31-21/h3-9,36H,2,11H2,1H3,(H,30,37)(H,33,38)
AXKLPKMSRMXTEG-UHFFFAOYSA-N
CCNC(=O)C1=CC2=C(C=CC(CO)=N2)C(C#N)=C1NC(=O)C1=CC(=NN1C1=C(Cl)C=CC=N1)C(F)(F)F
C24H17ClF3N7O3
null
null
6-[1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-amido]-5-cyano-N-ethyl-2-(hydroxymethyl)quinoline-7-carboxamide
null
null
null
InChI=1S/C22H20O3/c1-24-20-14-13-18(15-19(20)22(23)25-2)21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15,21H,1-2H3/i3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
AXKLYKHVMHTGBN-HZKWNVQXSA-N
[2H]C1=C([2H])C([2H])=C(C(C2=CC(C(=O)OC)=C(OC)C=C2)C2=C([2H])C([2H])=C([2H])C([2H])=C2[2H])C([2H])=C1[2H]
C22H20O3
null
null
methyl 5-{bis[(2,3,4,5,6-²H₅)phenyl]methyl}-2-methoxybenzoate
null
null
null
InChI=1S/C26H16F4N6O/c27-23-8-15(1-2-18(23)11-32-25(37)16-4-6-24-19(7-16)12-33-35-24)20-13-34-36(14-20)21-5-3-17(10-31)22(9-21)26(28,29)30/h1-9,12-14H,11H2,(H,32,37)(H,33,35)
AXKMGXSXHVZFAY-UHFFFAOYSA-N
C1=CC(=C(C=C1C2=CN(N=C2)C3=CC(=C(C=C3)C#N)C(F)(F)F)F)CNC(=O)C4=CC5=C(C=C4)NN=C5
C26H16F4N6O
C1=CC(=C(C=C1C2=CN(N=C2)C3=CC(=C(C=C3)C#N)C(F)(F)F)F)CNC(=O)C4=CC5=C(C=C4)NN=C5
N-[[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide
N-[(4-{1-[4-cyano-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}-2-fluorophenyl)methyl]-1H-indazole-5-carboxamide
null
null
null
InChI=1S/C16H15N3O4/c1-3-13(20)23-12-8-18-19(4-2)16(21)14(12)10-6-5-7-11-15(10)17-9-22-11/h5-9H,3-4H2,1-2H3
AXKNHFHPBSEJBX-UHFFFAOYSA-N
CCN1N=CC(OC(=O)CC)=C(C1=O)C1=C2N=COC2=CC=C1
C16H15N3O4
null
null
5-(1,3-benzoxazol-4-yl)-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C16H13F4N5O3S/c1-25-7-9(15(19)20)11(24-25)12-13(10(3-4-21-12)29(2,26)27)28-16-22-5-8(6-23-16)14(17)18/h3-7,14-15H,1-2H3
AXKOBCLFPIBEBP-UHFFFAOYSA-N
CN1C=C(C(F)F)C(=N1)C1=C(OC2=NC=C(C=N2)C(F)F)C(=CC=N1)[S](C)(=O)=O
C16H13F4N5O3S
null
null
5-(difluoromethyl)-2-({2-[4-(difluoromethyl)-1-methyl-1H-pyrazol-3-yl]-4-methanesulfonylpyridin-3-yl}oxy)pyrimidine
null
null
null
InChI=1S/C18H27BO4S/c1-17(2)18(3,4)23-19(22-17)13-6-7-15(20-5)16(12-13)21-14-8-10-24-11-9-14/h6-7,12,14H,8-11H2,1-5H3
AXKOZZVXIIADCE-UHFFFAOYSA-N
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)OC)OC3CCSCC3
C18H27BO4S
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)OC)OC3CCSCC3
2-[4-methoxy-3-(thian-4-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-[4-methoxy-3-(thian-4-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
null
null
null
InChI=1S/C20H25N3O.2ClH/c21-19(15-17-7-3-1-4-8-17)20(24)23-13-11-22(12-14-23)16-18-9-5-2-6-10-18;;/h1-10,19H,11-16,21H2;2*1H/t19-;;/m1../s1
AXKPQMGNJYVCGO-JQDLGSOUSA-N
N[C@H](CC1=CC=CC=C1)C(=O)N1CCN(CC2=CC=CC=C2)CC1.Cl.Cl
C20H27Cl2N3O
null
null
(2R)-2-amino-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-1-one dihydrochloride
null
null
null
InChI=1S/C26H27F2N5O2S/c1-6-17-11-21(29-13-16(17)3)18-12-19(25(27)28)24(10-15(18)2)36-14-20-22(8-7-9-23(20)35-5)33-26(34)32(4)30-31-33/h7-13,25H,6,14H2,1-5H3
AXKVGDYCMHRQLP-UHFFFAOYSA-N
CCC1=C(C)C=NC(=C1)C1=CC(C(F)F)=C(SCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1C
C26H27F2N5O2S
null
null
1-[2-({[2-(difluoromethyl)-4-(4-ethyl-5-methylpyridin-2-yl)-5-methylphenyl]sulfanyl}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H23N5O2S/c1-15-14-16(2)25-21(24-15)30-19-12-10-17(11-13-19)23(3)20(29)28(22(26-23)31-4)27-18-8-6-5-7-9-18/h5-14,27H,1-4H3
AXKVPZMQPSSKCT-UHFFFAOYSA-N
CSC1=NC(C)(C(=O)N1NC1=CC=CC=C1)C1=CC=C(OC2=NC(C)=CC(C)=N2)C=C1
C23H23N5O2S
null
null
4-{4-[(4,6-dimethylpyrimidin-2-yl)oxy]phenyl}-4-methyl-2-(methylsulfanyl)-1-(phenylamino)-4,5-dihydro-1H-imidazol-5-one
null
null
null
InChI=1S/C12H10N4S/c13-6-7-1-3-8(4-2-7)9-5-10(9)11-15-16-12(14)17-11/h1-4,9-10H,5H2,(H2,14,16)/t9-,10+/m0/s1
AXLBUMYBMQIYKC-VHSXEESVSA-N
C1[C@H]([C@@H]1C2=NN=C(S2)N)C3=CC=C(C=C3)C#N
C12H10N4S
C1C(C1C2=NN=C(S2)N)C3=CC=C(C=C3)C#N
4-[(1R,2R)-2-(5-amino-1,3,4-thiadiazol-2-yl)cyclopropyl]benzonitrile
4-[(1R,2R)-2-(5-amino-1,3,4-thiadiazol-2-yl)cyclopropyl]benzonitrile
null
null
null
InChI=1S/C21H23ClF4N4O3/c22-16-6-5-15(9-17(16)23)32-10-18(31)27-13-3-1-11(2-4-13)19-29-30-20(33-19)28-14-7-12(8-14)21(24,25)26/h5-6,9,11-14H,1-4,7-8,10H2,(H,27,31)(H,28,30)/t11-,12?,13-,14?
AXLCZHBZYXXACM-DUPPUEJBSA-N
FC1=C(Cl)C=CC(OCC(=O)N[C@H]2CC[C@@H](CC2)C2=NN=C(NC3CC(C3)C(F)(F)F)O2)=C1
C21H23ClF4N4O3
null
null
2-(4-chloro-3-fluorophenoxy)-N-[(1r,4r)-4-(5-{[3-(trifluoromethyl)cyclobutyl]amino}-1,3,4-oxadiazol-2-yl)cyclohexyl]acetamide
null
null
null
InChI=1S/C20H19F6N3O4/c21-19(22,23)6-7-31-12-18(30)29-9-15(10-29)33-17-5-4-16(27-28-17)32-11-13-2-1-3-14(8-13)20(24,25)26/h1-5,8,15H,6-7,9-12H2
AXLDDMQMCKWGKX-UHFFFAOYSA-N
FC(F)(F)CCOCC(=O)N1CC(C1)OC1=CC=C(OCC2=CC(=CC=C2)C(F)(F)F)N=N1
C20H19F6N3O4
null
null
1-{3-[(6-{[3-(trifluoromethyl)phenyl]methoxy}pyridazin-3-yl)oxy]azetidin-1-yl}-2-(3,3,3-trifluoropropoxy)ethan-1-one
null
null
null
InChI=1S/C12H8Cl3F2N3O2S/c1-23(21,22)20-8-2-5(6(13)3-7(8)14)10-9(15)11(12(16)17)19-4-18-10/h2-4,12,20H,1H3
AXLGGDRQSMYJON-UHFFFAOYSA-N
C[S](=O)(=O)NC1=C(Cl)C=C(Cl)C(=C1)C1=NC=NC(C(F)F)=C1Cl
C12H8Cl3F2N3O2S
null
null
N-{2,4-dichloro-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]phenyl}methanesulfonamide
null
null
null
InChI=1S/C18H15ClN4S3/c1-2-25-17-21-23-16(26-17)20-15(12-8-10-13(19)11-9-12)22(18(23)24)14-6-4-3-5-7-14/h3-11,15H,2H2,1H3
AXLHEHWDBTXXKI-UHFFFAOYSA-N
CCSC1=NN2C(=NC(N(C2=S)C3=CC=CC=C3)C4=CC=C(C=C4)Cl)S1
C18H15ClN4S3
CCSC1=NN2C(=NC(N(C2=S)C3=CC=CC=C3)C4=CC=C(C=C4)Cl)S1
7-(4-chlorophenyl)-2-ethylsulfanyl-6-phenyl-7H-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5-thione
7-(4-chlorophenyl)-2-(ethylsulfanyl)-6-phenyl-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5-thione
{"alternativeParents":["CHEMONTID:0001208","CHEMONTID:0001030","CHEMONTID:0004105","CHEMONTID:0002016","CHEMONTID:0003260","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001099","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C33H45ClN6O3/c1-24-30(26-12-4-2-5-13-26)43-33(37-24)39-19-20-40(29(23-39)31(41)36-22-25-11-10-14-27(34)21-25)32(42)28(35)15-6-9-18-38-16-7-3-8-17-38/h2,4-5,10-14,21,24,28-30H,3,6-9,15-20,22-23,35H2,1H3,(H,36,41)/t24-,28+,29-,30+/m0/s1
AXLHLBPBESHGQZ-NDMKBUGQSA-N
C[C@H]1[C@@H](OC(=N1)N2CCN([C@@H](C2)C(=O)NCC3=CC(=CC=C3)Cl)C(=O)[C@@H](CCCCN4CCCCC4)N)C5=CC=CC=C5
C33H45ClN6O3
CC1C(OC(=N1)N2CCN(C(C2)C(=O)NCC3=CC(=CC=C3)Cl)C(=O)C(CCCCN4CCCCC4)N)C5=CC=CC=C5
(2S)-1-[(2R)-2-amino-6-piperidin-1-ylhexanoyl]-N-[(3-chlorophenyl)methyl]-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]piperazine-2-carboxamide
(2S)-1-[(2R)-2-amino-6-(piperidin-1-yl)hexanoyl]-N-[(3-chlorophenyl)methyl]-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]piperazine-2-carboxamide
null
null
null
InChI=1S/C21H21FN4O4/c1-11-6-13(8-14(22)7-11)20-24-9-15(21(30)26(20)10-12(2)25-23)19(29)18-16(27)4-3-5-17(18)28/h6-9,27H,3-5,10,23H2,1-2H3
AXLJMWHDCJNTLK-UHFFFAOYSA-N
CC(CN1C(=O)C(=CN=C1C1=CC(C)=CC(F)=C1)C(=O)C1=C(O)CCCC1=O)=NN
C21H21FN4O4
null
null
2-(3-fluoro-5-methylphenyl)-3-(2-hydrazinylidenepropyl)-5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C22H26N2O2S/c1-26-18-4-6-20-17(14-18)9-11-24-10-8-16(13-21(20)24)15-23-22(25)7-5-19-3-2-12-27-19/h2-7,12,14,16,21H,8-11,13,15H2,1H3,(H,23,25)/t16-,21+/m0/s1
AXLJUVLXNSCTSC-COYGZYMISA-N
[H][C@]12C[C@@H](CNC(=O)C=CC3=CC=CS3)CCN1CCC1=CC(OC)=CC=C21
C22H26N2O2S
[H]C12CC(CNC(=O)C=CC3=CC=CS3)CCN1CCC1=CC(OC)=CC=C21
null
N-{[(2S,11bR)-9-methoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
null
null
null
InChI=1S/C17H14ClF3N2O5S3/c1-4-23-15(24)12(13(14(18)22-23)28-31(3,25)26)11-9-7-8(27-2)5-6-10(9)29-16(11)30-17(19,20)21/h5-7H,4H2,1-3H3
AXLKROREIQMLGK-UHFFFAOYSA-N
CCN1N=C(Cl)C(O[S](C)(=O)=O)=C(C2=C(SC(F)(F)F)SC3=CC=C(OC)C=C23)C1=O
C17H14ClF3N2O5S3
null
null
3-chloro-1-ethyl-5-{5-methoxy-2-[(trifluoromethyl)sulfanyl]-1-benzothiophen-3-yl}-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C20H24N4O4/c1-2-12-21-14-19(25)23-18(13-15-6-4-3-5-7-15)20(26)22-16-8-10-17(11-9-16)24(27)28/h3-11,18,21H,2,12-14H2,1H3,(H,22,26)(H,23,25)/t18-/m0/s1
AXLNLNXJCRAUFD-SFHVURJKSA-N
CCCNCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N](=O)=O
C20H24N4O4
CCCNCC(=O)NC(CC1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)N(=O)=O
null
(2S)-N-(4-nitrophenyl)-3-phenyl-2-[2-(propylamino)acetamido]propanamide
null
null
null
InChI=1S/C25H21ClF3N7O10/c1-4-44-24(42)33-32-20(39)22(45-21(40)15-7-5-6-8-35(15)43)46-23(41)31-19-16(11(2)37)17(12(3)38)34-36(19)18-14(26)9-13(10-30-18)25(27,28)29/h5-10,22H,4H2,1-3H3,(H,31,41)(H,32,39)(H,33,42)
AXLSNBUXECJGPL-UHFFFAOYSA-N
CCOC(=O)NNC(=O)C(OC(=O)NC1=C(C(C)=O)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C(C)=O)OC(=O)C1=CC=CC=[N]1=O
C25H21ClF3N7O10
null
null
[({3,4-diacetyl-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-5-yl}carbamoyl)oxy][N'-(ethoxycarbonyl)hydrazinecarbonyl]methyl 1-oxo-1λ⁵-pyridine-2-carboxylate
null
null
null
InChI=1S/C27H31F2N5O4/c1-38-31-26(36)23-12-21-19(14-32-9-6-27(37,7-10-32)17-33-8-2-3-25(33)35)16-34(24(21)13-30-23)15-18-4-5-20(28)11-22(18)29/h4-5,11-13,16,37H,2-3,6-10,14-15,17H2,1H3,(H,31,36)
AXLUFTUUGDCXSW-UHFFFAOYSA-N
CONC(=O)C1=NC=C2C(=C1)C(=CN2CC3=C(C=C(C=C3)F)F)CN4CCC(CC4)(CN5CCCC5=O)O
C27H31F2N5O4
CONC(=O)C1=NC=C2C(=C1)C(=CN2CC3=C(C=C(C=C3)F)F)CN4CCC(CC4)(CN5CCCC5=O)O
1-[(2,4-difluorophenyl)methyl]-3-[[4-hydroxy-4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]methyl]-N-methoxypyrrolo[2,3-c]pyridine-5-carboxamide
1-[(2,4-difluorophenyl)methyl]-3-({4-hydroxy-4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}methyl)-N-methoxy-1H-pyrrolo[2,3-c]pyridine-5-carboxamide
{"alternativeParents":["CHEMONTID:0001326","CHEMONTID:0003899","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0003449","CHEMONTID:0000195","CHEMONTID:0003031","CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0001664","CHEMONTID:0001670","CHEMONTID:0002239","CHEMONTID:0000160","CHEMONTID:0000347","CHEMONTID:000413...
{"ca":1,"ep":1,"jp":1,"wo":1}
null
InChI=1S/C23H36O5/c24-21(13-27-22(25)19-9-7-15-3-1-5-17(15)11-19)14-28-23(26)20-10-8-16-4-2-6-18(16)12-20/h15-21,24H,1-14H2
AXLZGNZCQRFXKZ-UHFFFAOYSA-N
C1CC2CCC(CC2C1)C(=O)OCC(COC(=O)C3CCC4CCCC4C3)O
C23H36O5
C1CC2CCC(CC2C1)C(=O)OCC(COC(=O)C3CCC4CCCC4C3)O
[3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-2-hydroxypropyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
2-hydroxy-3-(octahydro-1H-indene-5-carbonyloxy)propyl octahydro-1H-indene-5-carboxylate
null
null
null
InChI=1S/C14H14ClN3O3/c15-14-16-12-11(13(20)17-14)21-10(8-19)7-18(12)6-9-4-2-1-3-5-9/h1-5,10,19H,6-8H2,(H,16,17,20)
AXMAANIOGLLIIH-UHFFFAOYSA-N
OCC1CN(CC2=CC=CC=C2)C2=C(O1)C(=O)N=C(Cl)N2
C14H14ClN3O3
null
null
8-benzyl-2-chloro-6-(hydroxymethyl)-1H,4H,6H,7H,8H-pyrimido[5,4-b][1,4]oxazin-4-one
null
null
null
InChI=1S/C18H18ClN3O2S/c1-3-13-15(7-11(20)10-23-2)24-18-14(8-16(19)22-17(13)18)21-9-12-5-4-6-25-12/h1,4-6,8,11H,7,9-10,20H2,2H3,(H,21,22)/t11-/m0/s1/i11D
AXMDPTLIJUFVJS-YVBYIIFJSA-N
[2H][C@](N)(COC)CC1=C(C#C)C2=NC(Cl)=CC(NCC3=CC=CS3)=C2O1
C18H18ClN3O2S
null
null
2-[(2R)-2-amino-3-methoxy(2-²H)propyl]-5-chloro-3-ethynyl-N-[(thiophen-2-yl)methyl]furo[3,2-b]pyridin-7-amine
null
null
null
InChI=1S/C17H23NO4/c1-12(2)10-14(15-8-9-16(19)22-15)18-17(20)21-11-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,18,20)/t14-,15-/m0/s1
AXMHROSCIWKBFC-GJZGRUSLSA-N
[H][C@]1(CCC(=O)O1)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1
C17H23NO4
[H]C1(CCC(=O)O1)C(CC(C)C)NC(=O)OCC1=CC=CC=C1
benzyl N-[(1S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]butyl]carbamate
benzyl N-[(1S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]butyl]carbamate
{"alternativeParents":["CHEMONTID:0001245","CHEMONTID:0001967","CHEMONTID:0001162","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001097","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C18H14F6IN5O2S2/c1-3-29(15(31)11-5-6-13(28-27-11)33-18(22,23)24)14-16(34(32)4-2)30-8-9(17(19,20)21)10(25)7-12(30)26-14/h5-8H,3-4H2,1-2H3
AXMHWIUOCVMHOJ-UHFFFAOYSA-N
CCN(C(=O)C1=CC=C(SC(F)(F)F)N=N1)C1=C(N2C=C(C(I)=CC2=N1)C(F)(F)F)[S](=O)CC
C18H14F6IN5O2S2
null
null
N-[3-(ethanesulfinyl)-7-iodo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-N-ethyl-6-[(trifluoromethyl)sulfanyl]pyridazine-3-carboxamide
null
null
null
InChI=1S/2C25H29N2.2Cr.S2/c2*1-16(2)20-12-8-13-21(17(3)4)25(20)27-23-15-9-14-22(26-23)24-18(5)10-7-11-19(24)6;;;1-2/h2*7-17H,1-6H3;;;/q2*-1;2*+1;
AXMLULBBUUZDEB-UHFFFAOYSA-N
CC(C)C1=CC=CC(C(C)C)=C1[N-]1C2=CC=CC(C3=C(C)C=CC=C3C)=[N]2[Cr+]234[N-](C5=CC=CC(C6=C(C)C=CC=C6C)=[N]5[Cr+]121[S]3=[S]41)C1=C(C=CC=C1C(C)C)C(C)C |c:5,10,16,19,22,24,27,34,37,40,42,45,58,60,t:3,14,32,56,(21.31,7.12,;22.64,6.35,;23.97,7.12,;22.64,4.81,;24.08,3.98,;24.08,2.31,;22.64,1.47,;21.19,2.31,;19.86,1.54,;18.52,2.31...
C50H58Cr2N4S2
null
null
null
null
null
null
InChI=1S/C19H26N4O3/c1-4-6-14-10-20-16(17(24)15-11-21-22(3)18(15)25)19(26)23(14)13-8-5-7-12(2)9-13/h10-13,25H,4-9H2,1-3H3
AXMLWPAMZANCOV-UHFFFAOYSA-N
CCCC1=CN=C(C(=O)C2=C(O)N(C)N=C2)C(=O)N1C1CCCC(C)C1
C19H26N4O3
null
null
3-(5-hydroxy-1-methyl-1H-pyrazole-4-carbonyl)-1-(3-methylcyclohexyl)-6-propyl-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C12H8N2.3CO.Cl.H3O4P.H2O.Re.Zr/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-2;;1-5(2,3)4;;;/h1-8H;;;;;(H3,1,2,3,4);1H2;;/q;;;;-1;;;+1;
AXMNUORQLKPHJQ-UHFFFAOYSA-N
O.[Zr].O[P](O)(O)=O.[Cl-][Re+]1(C#[O])(C#[O])(C#[O])[N]2=CC=CC3=CC=C4C=CC=[N]1C4=C23
C15H13ClN2O8PReZr
null
null
null
null
null
null
InChI=1S/C21H16Cl2F4N6OS/c1-10-5-4-6-15(33-20(34)31(3)29-30-33)12(10)9-35-17-8-13(22)16(7-14(17)23)32-19(21(25,26)27)18(24)11(2)28-32/h4-8H,9H2,1-3H3
AXMRWIQXRXFHIV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=CC(Cl)=C(C=C2Cl)N2N=C(C)C(F)=C2C(F)(F)F)C(C)=CC=C1
C21H16Cl2F4N6OS
null
null
1-{2-[({2,5-dichloro-4-[4-fluoro-3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}sulfanyl)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H19ClFN7O2/c1-4-15-11-26-21(23)30(15)19-8-13(2)20(9-17(19)24)33-12-16-14(10-25)6-5-7-18(16)31-22(32)29(3)27-28-31/h5-9,11H,4,12H2,1-3H3
AXMSOFUXZOTMNL-UHFFFAOYSA-N
CCC1=CN=C(Cl)N1C1=CC(C)=C(OCC2=C(C=CC=C2C#N)N2N=NN(C)C2=O)C=C1F
C22H19ClFN7O2
null
null
2-{[4-(2-chloro-5-ethyl-1H-imidazol-1-yl)-5-fluoro-2-methylphenoxy]methyl}-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C14H10Cl2F4N2O2/c15-9-4-21-13(22-5-9)24-11-8(2-1-3-10(11)16)6-23-7-14(19,20)12(17)18/h1-5,12H,6-7H2
AXMVDTDKZMVEQJ-UHFFFAOYSA-N
FC(F)C(F)(F)COCC1=C(OC2=NC=C(Cl)C=N2)C(Cl)=CC=C1
C14H10Cl2F4N2O2
null
null
5-chloro-2-{2-chloro-6-[(2,2,3,3-tetrafluoropropoxy)methyl]phenoxy}pyrimidine
null
null
null
InChI=1S/C15H11Cl2NO2S/c16-14(17)21-15(20)18(12-9-5-2-6-10-12)13(19)11-7-3-1-4-8-11/h1-10,14H
AXMYBAYEIXKNIN-UHFFFAOYSA-N
ClC(Cl)SC(=O)N(C(=O)C1=CC=CC=C1)C1=CC=CC=C1
C15H11Cl2NO2S
C1=CC=C(C=C1)C(=O)N(C2=CC=CC=C2)C(=O)SC(Cl)Cl
S-(dichloromethyl) N-benzoyl-N-phenylcarbamothioate
N-{[(dichloromethyl)sulfanyl]carbonyl}-N-phenylbenzamide
{"alternativeparents":["CHEMONTID:0000176","CHEMONTID:0000321","CHEMONTID:0001368","CHEMONTID:0003260","CHEMONTID:0000265","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001026"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0004713","intermediate...
{"us":1}
null
InChI=1S/C25H22F5N5O4S/c1-4-40(37,38)23-21(31-18-11-14(9-10-33(18)23)15-7-5-6-8-16(15)20(26)27)34-13-24(2,3)35-17(22(34)36)12-19(32-35)39-25(28,29)30/h5-12,20H,4,13H2,1-3H3
AXMYQUKDXCCWDR-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C1=C(C=CC=C1)C(F)F)N1CC(C)(C)N2N=C(OC(F)(F)F)C=C2C1=O
C25H22F5N5O4S
CCS(=O)(=O)C1=C(N=C2C=C(C=CN12)C1=C(C=CC=C1)C(F)F)N1CC(C)(C)N2N=C(OC(F)(F)F)C=C2C1=O
null
5-{7-[2-(difluoromethyl)phenyl]-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl}-7,7-dimethyl-2-(trifluoromethoxy)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-4-one
null
null
null
InChI=1S/C13H13NO3/c1-8(15)10-11(9-4-6-14-7-5-9)13(2,3)17-12(10)16/h4-7H,1-3H3
AXNDSLVPPSPSJE-UHFFFAOYSA-N
CC(=O)C1=C(C2=CC=NC=C2)C(C)(C)OC1=O
C13H13NO3
null
null
3-acetyl-5,5-dimethyl-4-(pyridin-4-yl)-2,5-dihydrofuran-2-one
null
null
null
InChI=1S/C14H8F3IN4OS/c1-7-4-19-13(20-5-7)23-8-2-3-10(18)22-11(8)12-21-9(6-24-12)14(15,16)17/h2-6H,1H3
AXNDSSPWHBRFFT-UHFFFAOYSA-N
CC1=CN=C(OC2=C(N=C(I)C=C2)C2=NC(=CS2)C(F)(F)F)N=C1
C14H8F3IN4OS
null
null
2-({6-iodo-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-3-yl}oxy)-5-methylpyrimidine
null
null
null
InChI=1S/C20H14Br2Cl2F3N5O2/c1-8(2)29-18(33)11-3-9(23)4-12(21)16(11)30-19(34)14-6-15(20(25,26)27)31-32(14)17-13(22)5-10(24)7-28-17/h3-8H,1-2H3,(H,29,33)(H,30,34)
AXNHLRBKZDVRHV-UHFFFAOYSA-N
CC(C)NC(=O)C1=C(NC(=O)C2=CC(=NN2C2=C(Br)C=C(Cl)C=N2)C(F)(F)F)C(Br)=CC(Cl)=C1
C20H14Br2Cl2F3N5O2
null
null
N-{2-bromo-4-chloro-6-[(propan-2-yl)carbamoyl]phenyl}-1-(3-bromo-5-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C17H16F3N5S2/c1-3-14(11-5-4-6-12(9-11)27-17(18,19)20)26-16-24-23-15(25(16)2)13-10-21-7-8-22-13/h4-10,14H,3H2,1-2H3
AXNJPDSJWKADDW-UHFFFAOYSA-N
CCC(SC1=NN=C(N1C)C1=NC=CN=C1)C1=CC(SC(F)(F)F)=CC=C1
C17H16F3N5S2
CCC(SC1=NN=C(N1C)C1=NC=CN=C1)C1=CC(SC(F)(F)F)=CC=C1
null
2-{4-methyl-5-[(1-{3-[(trifluoromethyl)sulfanyl]phenyl}propyl)sulfanyl]-4H-1,2,4-triazol-3-yl}pyrazine
null
null
null
InChI=1S/C39H29N/c1-39(2)33-17-5-7-19-35(33)40(36-20-8-6-18-34(36)39)30-14-9-13-29(25-30)32-16-10-12-27-23-24-28-22-21-26-11-3-4-15-31(26)38(28)37(27)32/h3-25H,1-2H3
AXNJQTZBOHQTAR-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2N(C2=CC(=CC=C2)C2=CC=CC3=CC=C4C=CC5=CC=CC=C5C4=C23)C2=CC=CC=C12
C39H29N
null
null
10-(3-{benzo[c]phenanthren-1-yl}phenyl)-9,9-dimethyl-9,10-dihydroacridine
null
null
null
InChI=1S/C22H19ClF2N6O4/c1-12-7-6-9-16(31-22(32)30(3)28-29-31)15(12)11-33-21(35-20(24)25)27-26-13(2)18-14-8-4-5-10-17(14)34-19(18)23/h4-10,20H,11H2,1-3H3
AXNLUTLNPPJNMU-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC(OC(F)F)=NN=C(C)C2=C(Cl)OC3=CC=CC=C23)C(C)=CC=C1
C22H19ClF2N6O4
null
null
1-{2-[({2-[1-(2-chloro-1-benzofuran-3-yl)ethylidene]hydrazin-1-ylidene}(difluoromethoxy)methoxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H9N3O.CH3NO2.2Cl.Cu/c15-14-11(9-5-1-3-7-12-9)10-6-2-4-8-13-10;1-2(3)4;;;/h1-8,15H;1H3;;;/q;;2*-1;+2
AXNMGJQMXUPORK-UHFFFAOYSA-N
C[N](=O)=O.O[N]1=C(C2=CC=CC=[N]2[Cu++]1([Cl-])[Cl-])C1=CC=CC=N1
C12H12Cl2CuN4O3
null
null
null
null
null
null
InChI=1S/C13H13ClN2O3/c1-7(17)16-12(13(18)19)4-8-6-15-11-3-2-9(14)5-10(8)11/h2-3,5-6,12,15H,4H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1
AXNQXTDSDFQIJV-LBPRGKRZSA-N
CC(=O)N[C@@H](CC1=CNC2=C1C=C(C=C2)Cl)C(=O)O
C13H13ClN2O3
CC(=O)NC(CC1=CNC2=C1C=C(C=C2)Cl)C(=O)O
(2S)-2-acetamido-3-(5-chloro-1H-indol-3-yl)propanoic acid
(2S)-3-(5-chloro-1H-indol-3-yl)-2-acetamidopropanoic acid
null
null
null
InChI=1S/C49H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)60-45(43-58-61(55,56)59-44-46(50)49(53)54)42-57-47(51)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37,45-46H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-44,50H2,1-2H3,(H,53,54)(H,55,...
AXNSCHNUPJRRCT-XAMIKVCJSA-N
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
C49H84NO10P
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
(2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-henicosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
(2S)-2-amino-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(henicosanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid
{"alternativeParents":["CHEMONTID:0004146","CHEMONTID:0001986","CHEMONTID:0001266","CHEMONTID:0000324","CHEMONTID:0003459","CHEMONTID:0001238","CHEMONTID:0004176","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001367","intermediateNodes":[...
null
null
InChI=1S/C16H19Br2N3O3/c1-4-6-19-16-20(2)14-11(8-10(17)9-12(14)18)15(23)21(16)7-5-13(22)24-3/h8-9H,4-7H2,1-3H3/b19-16-
AXNWIQANOJTXFO-MNDPQUGUSA-N
CCC\N=C1\N(C)C2=C(Br)C=C(Br)C=C2C(=O)N1CCC(=O)OC
C16H19Br2N3O3
CCCN=C1N(C)C2=C(Br)C=C(Br)C=C2C(=O)N1CCC(=O)OC
null
methyl 3-[(2Z)-6,8-dibromo-1-methyl-4-oxo-2-(propylimino)-1,2,3,4-tetrahydroquinazolin-3-yl]propanoate
null
null
null
InChI=1S/C15H20N2O5/c1-15(2,13(19)16-9-12(18)21-3)17-14(20)22-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,16,19)(H,17,20)
AXNWJHGDEIUNJT-UHFFFAOYSA-N
CC(C)(C(=O)NCC(=O)OC)NC(=O)OCC1=CC=CC=C1
C15H20N2O5
CC(C)(C(=O)NCC(=O)OC)NC(=O)OCC1=CC=CC=C1
methyl 2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
methyl 2-(2-{[(benzyloxy)carbonyl]amino}-2-methylpropanamido)acetate
null
null
null
InChI=1S/C26H35N3/c1-27-14-5-8-25(27)18-22-9-10-23-11-17-29(26(23)19-22)24-12-15-28(16-13-24)20-21-6-3-2-4-7-21/h2-4,6-7,9-10,19,24-25H,5,8,11-18,20H2,1H3/t25-/m0/s1
AXNYTSNHGATAFA-VWLOTQADSA-N
CN1CCC[C@H]1CC2=CC3=C(CCN3C4CCN(CC4)CC5=CC=CC=C5)C=C2
C26H35N3
CN1CCCC1CC2=CC3=C(CCN3C4CCN(CC4)CC5=CC=CC=C5)C=C2
1-(1-benzylpiperidin-4-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydroindole
1-(1-benzylpiperidin-4-yl)-6-{[(2S)-1-methylpyrrolidin-2-yl]methyl}-2,3-dihydro-1H-indole
null
{"jp":1}
null
InChI=1S/C84H132N22O21S/c1-46(2)41-62(102-70(113)52(88)29-32-67(109)110)81(124)105-38-15-23-64(105)79(122)101-60(43-49-45-93-53-18-7-6-17-51(49)53)77(120)98-58(30-31-66(89)108)75(118)95-54(19-8-11-34-85)71(114)97-57(22-14-37-92-84(90)91)72(115)94-55(20-9-12-35-86)73(116)100-61(44-68(111)112)78(121)104-69(47(3)4)80(123)...
AXNZFYLAZYXYLM-IRLABYKSSA-N
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(O)=O
C84H132N22O21S
CSCCC(NC(=O)C(NC(=O)C(CC(O)=O)NC(=O)C(CCCCN)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCCN)NC(=O)C(CCC(N)=O)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(N)CCC(O)=O)C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(O)=O
null
(2S)-1-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido]-4-carbamoylbutanamido]hexanamido]-5-carbamimidamidopentanamido]hexanamido]-3-carbo...
null
null
null
InChI=1S/C25H16F9N3O9/c1-41-20-18(43-22(40)42-13-7-8-13)16(21(39)37(36-20)12-5-3-2-4-6-12)19(38)35-11-9-14(44-23(26,27)28)17(46-25(32,33)34)15(10-11)45-24(29,30)31/h2-6,9-10,13H,7-8H2,1H3,(H,35,38)
AXNZVSHHIHCION-UHFFFAOYSA-N
COC1=NN(C2=CC=CC=C2)C(=O)C(C(=O)NC2=CC(OC(F)(F)F)=C(OC(F)(F)F)C(OC(F)(F)F)=C2)=C1OC(=O)OC1CC1
C25H16F9N3O9
null
null
cyclopropyl 3-methoxy-6-oxo-1-phenyl-5-{[3,4,5-tris(trifluoromethoxy)phenyl]carbamoyl}-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C11H17NO/c1-3-5-10-6-7-11(13-10)9-12-8-4-2/h4,6-7,12H,2-3,5,8-9H2,1H3
AXOKEWBERUKPBF-UHFFFAOYSA-N
CCCC1=CC=C(CNCC=C)O1
C11H17NO
null
null
(prop-2-en-1-yl)[(5-propylfuran-2-yl)methyl]amine
null
null
null
InChI=1S/C60H36N6O/c1-4-14-37(15-5-1)40-24-25-42-33-43(27-26-41(42)32-40)57-62-58(44-29-31-55-51(34-44)61-59(67-55)39-17-6-2-7-18-39)64-60(63-57)66-54-35-49-47-22-12-13-23-52(47)65(45-19-8-3-9-20-45)53(49)36-50(54)48-30-28-38-16-10-11-21-46(38)56(48)66/h1-36H
AXOMDLRUWWGSSS-UHFFFAOYSA-N
O1C2=CC=C(C=C2N=C1C1=CC=CC=C1)C1=NC(=NC(=N1)C1=CC2=C(C=C1)C=C(C=C2)C1=CC=CC=C1)N1C2=CC3=C(C=C2C2=CC=C4C=CC=CC4=C12)N(C1=CC=CC=C31)C1=CC=CC=C1
C60H36N6O
O1C2=CC=C(C=C2N=C1C1=CC=CC=C1)C1=NC(=NC(=N1)C1=CC2=C(C=C1)C=C(C=C2)C1=CC=CC=C1)N1C2=CC3=C(C=C2C2=CC=C4C=CC=CC4=C12)N(C1=CC=CC=C31)C1=CC=CC=C1
null
22-phenyl-12-[4-(2-phenyl-1,3-benzoxazol-5-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-12,22-diazahexacyclo[11.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁶,²¹]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene
null
null
null
InChI=1S/C24H24N6O2/c1-2-6-21-22(9-5-14-25-21)30(16-23(31)32)15-17-10-12-18(13-11-17)19-7-3-4-8-20(19)24-26-28-29-27-24/h3-5,7-14H,2,6,15-16H2,1H3,(H,31,32)(H,26,27,28,29)
AXONIJKPROILHH-UHFFFAOYSA-N
CCCC1=C(C=CC=N1)N(CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CC(=O)O
C24H24N6O2
CCCC1=C(C=CC=N1)N(CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CC(=O)O
2-[(2-propyl-3-pyridinyl)-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid
2-[(2-propylpyridin-3-yl)({[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl})amino]acetic acid
{"alternativeParents":["CHEMONTID:0000306","CHEMONTID:0002404","CHEMONTID:0000185","CHEMONTID:0003901","CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0000283","CHEMONTID:0004144","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"us":1}
null
InChI=1S/C37H59N9O13/c1-7-19(4)29(36(57)44-26(17-49)37(58)59)46-34(55)25(16-48)43-32(53)23(13-22-11-9-8-10-12-22)42-35(56)28(18(2)3)45-33(54)24(15-47)41-27(50)14-39-31(52)21(6)40-30(51)20(5)38/h8-12,18-21,23-26,28-29,47-49H,7,13-17,38H2,1-6H3,(H,39,52)(H,40,51)(H,41,50)(H,42,56)(H,43,53)(H,44,57)(H,45,54)(H,46,55)(H,58...
AXOTUEBCNHHNAF-WORNBQPWSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CO)C(O)=O
C37H59N9O13
null
null
(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-aminopropanamido]propanamido]acetamido}-3-hydroxypropanamido]-3-methylbutanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-methylpentanamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C19H11F6N7O2S/c1-34-17-13(15-27-7-32(31-15)19(23,24)25)26-6-11(30-17)9-4-2-3-5-10(9)29-16(33)12-14(18(20,21)22)35-8-28-12/h2-8H,1H3,(H,29,33)
AXOUPRFHWHDWLA-UHFFFAOYSA-N
COC1=NC(=CN=C1C1=NN(C=N1)C(F)(F)F)C1=C(NC(=O)C2=C(SC=N2)C(F)(F)F)C=CC=C1
C19H11F6N7O2S
null
null
N-(2-{6-methoxy-5-[1-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrazin-2-yl}phenyl)-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C16H20N4O/c1-5-16(4,21)13-8-14(17)19-15-18-11-6-9(2)10(3)7-12(11)20(13)15/h6-8,21H,5H2,1-4H3,(H2,17,18,19)
AXOXUWRYRXRAQP-UHFFFAOYSA-N
CCC(C)(O)C1=CC(N)=NC2=NC3=CC(C)=C(C)C=C3N12
C16H20N4O
null
null
2-{11-amino-4,5-dimethyl-1,8,10-triazatricyclo[7.4.0.0²,⁷]trideca-2,4,6,8,10,12-hexaen-13-yl}butan-2-ol
null
null
null
InChI=1S/C26H18N6O3S/c1-29-36(33,34)25-23(24-30-20-12-19(7-8-21(20)35-24)26(15-28)10-11-26)31-22-9-6-18(14-32(22)25)17-4-2-16(13-27)3-5-17/h2-9,12,14,29H,10-11H2,1H3
AXPDBIQOWLVGGK-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1=CC=C(C=C1)C#N)C1=NC2=CC(=CC=C2O1)C1(CC1)C#N
C26H18N6O3S
null
null
2-[5-(1-cyanocyclopropyl)-1,3-benzoxazol-2-yl]-6-(4-cyanophenyl)-N-methylimidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C12H15N3O3/c1-7-5-10-11(6-8(7)2)15(17)13-14(10)9(3)12(16)18-4/h5-6,9H,1-4H3
AXPDXOWLQWLZRC-UHFFFAOYSA-N
CC1=CC2=C(C=C1C)[N+](=NN2C(C)C(=O)OC)[O-]
C12H15N3O3
CC1=CC2=C(C=C1C)[N+](=NN2C(C)C(=O)OC)[O-]
methyl 2-(5,6-dimethyl-3-oxidobenzotriazol-3-ium-1-yl)propanoate
methyl 2-(5,6-dimethyl-1-oxo-3H-1λ⁵,2,3-benzotriazol-3-yl)propanoate
{"alternativeParents":["CHEMONTID:0000315","CHEMONTID:0002448","CHEMONTID:0000099","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003609"],"directParent":"CHEMONTID:0000394","...
null
null
InChI=1S/C19H23N5O4S/c1-11-15(18(27)22-10-9-14(25)28-4)29-19(24(11)3)23-17(26)13-7-5-12(6-8-13)16(20)21-2/h5-8H,9-10H2,1-4H3,(H2,20,21)(H,22,27)
AXPIMKCNJSVLCP-UHFFFAOYSA-N
CNC(=N)C1=CC=C(C=C1)C(=O)N=C1SC(C(=O)NCCC(=O)OC)=C(C)N1C
C19H23N5O4S
null
null
methyl 3-[(3,4-dimethyl-2-{[4-(N-methylcarbamimidoyl)benzoyl]imino}-2,3-dihydro-1,3-thiazol-5-yl)formamido]propanoate
null
null
null
InChI=1S/C14H17BrN2O3/c1-4-20-14(19)13-8-5-12(18)9(15)6-10(8)17(3)11(13)7-16-2/h5-6,16,18H,4,7H2,1-3H3
AXPJMIKGUGFBST-UHFFFAOYSA-N
CCOC(=O)C1=C(N(C2=CC(=C(C=C21)O)Br)C)CNC
C14H17BrN2O3
CCOC(=O)c1c(CNC)n(C)c2cc(Br)c(O)cc12
ethyl 6-bromo-5-hydroxy-1-methyl-2-(methylaminomethyl)indole-3-carboxylate
ethyl 6-bromo-5-hydroxy-1-methyl-2-[(methylamino)methyl]-1H-indole-3-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004197","CHEMONTID:0004162","CHEMONTID:0002497","CHEMONTID:0002554","CHEMONTID:0002768","CHEMONTID:0004646","CHEMONTID:0003899","CHEMONTID:0001029","CHEMONTID:0002809","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0001238","CHEMONTID:000...
{"wo":1}
null
InChI=1S/C22H20F2N6O3/c1-13-7-6-9-17(30-22(31)29(3)27-28-30)16(13)12-32-21-14(2)26-19(11-25-21)33-18-10-5-4-8-15(18)20(23)24/h4-11,20H,12H2,1-3H3
AXPLIJLIGPXGRS-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC=C(OC3=C(C=CC=C3)C(F)F)N=C2C)C(C)=CC=C1
C22H20F2N6O3
null
null
1-{2-[({5-[2-(difluoromethyl)phenoxy]-3-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/C15H13ClO3/c16-10-3-1-9(2-4-10)15-8-13(18)12-7-11(17)5-6-14(12)19-15/h1-7,13,15,17-18H,8H2
AXPMHEYKFSFCHG-UHFFFAOYSA-N
C1C(C2=C(C=CC(=C2)O)OC1C3=CC=C(C=C3)Cl)O
C15H13ClO3
C1C(C2=C(C=CC(=C2)O)OC1C3=CC=C(C=C3)Cl)O
2-(4-chlorophenyl)-3,4-dihydro-2H-chromene-4,6-diol
2-(4-chlorophenyl)-3,4-dihydro-2H-1-benzopyran-4,6-diol
{"alternativeParents":["CHEMONTID:0002990","CHEMONTID:0002988","CHEMONTID:0003410","CHEMONTID:0001099","CHEMONTID:0000128","CHEMONTID:0004646","CHEMONTID:0001030","CHEMONTID:0001661","CHEMONTID:0004140","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003013","intermediateNodes":[],"kingdom":"CHEMONT...
{"ca":1,"de":1,"ep":2,"in":1,"jp":2,"no":1,"rs":1,"us":2,"wo":1}
null
InChI=1S/C20H31O5P/c1-5-12-24-19(21)16(3)14-26(23,18-10-8-7-9-11-18)15-17(4)20(22)25-13-6-2/h7-11,16-17H,5-6,12-15H2,1-4H3
AXPMUGGOPYPZMO-UHFFFAOYSA-N
CCCOC(=O)C(C)C[P](=O)(CC(C)C(=O)OCCC)C1=CC=CC=C1
C20H31O5P
null
null
propyl 2-methyl-3-[(2-methyl-3-oxo-3-propoxypropyl)(phenyl)phosphoryl]propanoate
null
null
null
InChI=1S/C19H18O5/c20-19(13-4-2-1-3-5-13)17-7-6-14(21-9-15-10-22-15)8-18(17)24-12-16-11-23-16/h1-8,15-16H,9-12H2
AXPNPVHFFPRNNX-UHFFFAOYSA-N
O=C(C1=CC=CC=C1)C1=C(OCC2CO2)C=C(OCC2CO2)C=C1
C19H18O5
C1C(O1)COC2=CC(=C(C=C2)C(=O)C3=CC=CC=C3)OCC4CO4
[2,4-bis(oxiran-2-ylmethoxy)phenyl]-phenylmethanone
2-({2-benzoyl-5-[(oxiran-2-yl)methoxy]phenoxy}methyl)oxirane
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000369","CHEMONTID:0004297","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0004140","CHEMONTID:0000159","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Benzophenone","Aryl-phenylketone","D...
{"jp":7,"wo":3}
null
InChI=1S/C18H15F5N4O2S2/c1-2-31(29)16-14(25-13-5-3-4-8-27(13)16)26-15(28)11-9-10(6-7-12(11)24)30-18(22,23)17(19,20)21/h3-9H,2,24H2,1H3,(H,26,28)
AXPQKGUVDGJJRE-UHFFFAOYSA-N
CC[S](=O)C1=C(NC(=O)C2=CC(SC(F)(F)C(F)(F)F)=CC=C2N)N=C2C=CC=CN12
C18H15F5N4O2S2
null
null
2-amino-N-[3-(ethanesulfinyl)imidazo[1,2-a]pyridin-2-yl]-5-[(1,1,2,2,2-pentafluoroethyl)sulfanyl]benzamide
null
null
null
InChI=1S/C15H19NO5/c1-15(2)20-10-12(21-15)13(14(17)19-3)16(18)9-11-7-5-4-6-8-11/h4-9,12-13H,10H2,1-3H3/t12-,13+/m0/s1
AXPULEIENAHRBP-QWAQRTLVSA-N
[H][C@]1(COC(C)(C)O1)[C@H](C(=O)OC)[N](=O)=CC1=CC=CC=C1
C15H19NO5
null
null
N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-oxoethyl]-1-phenylmethanimine oxide
null
null
null
InChI=1S/C21H17F3N6O3/c1-13-18(11-25-19(26-13)14-7-4-3-5-8-14)32-12-15-16(30-20(31)29(2)27-28-30)9-6-10-17(15)33-21(22,23)24/h3-11H,12H2,1-2H3
AXPXJFCZPNXWQH-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CN=C(N=C2C)C2=CC=CC=C2)C(OC(F)(F)F)=CC=C1
C21H17F3N6O3
CN1N=NN(C1=O)C1=C(COC2=CN=C(N=C2C)C2=CC=CC=C2)C(OC(F)(F)F)=CC=C1
null
1-methyl-4-(2-{[(4-methyl-2-phenylpyrimidin-5-yl)oxy]methyl}-3-(trifluoromethoxy)phenyl)-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H21N3O/c1-2-23-9-8-14-15(13-6-4-3-5-7-13)10-16-17(11-21)20(24)22-19(16)18(14)12-23/h3-7,10-11H,2,8-9,12,21H2,1H3,(H,22,24)/b17-11-
AXQAOISXDBMCOH-BOPFTXTBSA-N
CCN1CCC2=C(C1)C1=C(C=C2C2=CC=CC=C2)\C(=C\N)C(=O)N1
C20H21N3O
CCN1CCC2=C(C1)C3=C(C=C2C4=CC=CC=C4)C(=CN)C(=O)N3
(3Z)-3-(aminomethylidene)-8-ethyl-5-phenyl-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-one
(3Z)-3-(aminomethylidene)-8-ethyl-5-phenyl-1H,2H,3H,6H,7H,8H,9H-pyrrolo[3,2-h]isoquinolin-2-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001146","CHEMONTID:0003899","CHEMONTID:0002279","CHEMONTID:0003890","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0000347","CHEMONTID:0000470","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:000...
{"wo":1,"us":1}
null
InChI=1S/C22H30BrNO5/c1-5-22(13-18(25)24(2)3)16(11-12-23)21(26-4)28-17-14-27-20(29-19(17)22)15-9-7-6-8-10-15/h5-10,16-17,19-21H,1,11-14H2,2-4H3/t16-,17+,19+,20+,21-,22+/m0/s1
AXQAVEHKEYMQIA-CMOUGYSWSA-N
[H][C@@]12CO[C@H](O[C@@]1([H])[C@@](CC(=O)N(C)C)(C=C)[C@@H](CCBr)[C@@H](OC)O2)C1=CC=CC=C1
C22H30BrNO5
[H]C12COC(OC1([H])C(CC(=O)N(C)C)(C=C)C(CCBr)C(OC)O2)C1=CC=CC=C1
null
2-[(2R,4aR,6S,7R,8S,8aS)-7-(2-bromoethyl)-8-ethenyl-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]-N,N-dimethylacetamide
null
null
null
InChI=1S/C19H20N2O3/c1-23-16-18-11-14-9-5-6-10-19(14,20-16)17(22)21(18)15(24-12-18)13-7-3-2-4-8-13/h2-4,7-8,11,15H,5-6,9-10,12H2,1H3/t15-,18+,19-/m1/s1
AXQBIBFHNUWGRI-AYOQOUSVSA-N
COC1=N[C@]23CCCCC2=C[C@]11CO[C@@H](N1C3=O)C1=CC=CC=C1
C19H20N2O3
null
null
(1S,8R,11R)-14-methoxy-11-phenyl-12-oxa-10,15-diazatetracyclo[6.5.2.0¹,¹⁰.0³,⁸]pentadeca-2,14-dien-9-one
null
null
null
InChI=1S/C42H72N14O11/c1-23(2)34(56-33(59)22-49-35(60)24(3)50-36(61)28(10-5-7-17-43)52-32(58)21-45)40(65)54-29(11-6-8-18-44)37(62)53-30(12-9-19-48-42(46)47)38(63)55-31(39(64)51-25(4)41(66)67)20-26-13-15-27(57)16-14-26/h13-16,23-25,28-31,34,57H,5-12,17-22,43-45H2,1-4H3,(H,49,60)(H,50,61)(H,51,64)(H,52,58)(H,53,62)(H,54,...
AXQFTHAURCFSKS-PADBHKEJSA-N
CC(C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(O)=O
C42H72N14O11
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-[(2S)-6-amino-2-(2-aminoacetamido)hexanamido]propanamido]acetamido}-3-methylbutanamido]hexanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido]propanoic acid
null
null
null
InChI=1S/C19H13BrClF3N6O2S/c1-9-4-3-5-13(30-18(31)29(2)27-28-30)11(9)8-32-17-26-14(16(21)33-17)10-6-12(20)15(25-7-10)19(22,23)24/h3-7H,8H2,1-2H3
AXQFTLGBLMFVAM-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=C(Cl)S2)C2=CN=C(C(Br)=C2)C(F)(F)F)C(C)=CC=C1
C19H13BrClF3N6O2S
null
null
1-{2-[({4-[5-bromo-6-(trifluoromethyl)pyridin-3-yl]-5-chloro-1,3-thiazol-2-yl}oxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H41NO2/c1-6-8-9-10-13-18(3)14-11-12-15-23-22(7-2)25(28-20(5)27)19(4)24(26-23)21-16-17-21/h18,21H,6-17H2,1-5H3
AXQLKQFQYFDAPH-UHFFFAOYSA-N
CCCCCCC(C)CCCCC1=NC(C2CC2)=C(C)C(OC(C)=O)=C1CC
C25H41NO2
null
null
2-cyclopropyl-5-ethyl-3-methyl-6-(5-methylundecyl)pyridin-4-yl acetate
null
null
null
InChI=1S/C40H72N16O13/c1-5-20(4)31(56-35(65)24(10-12-27(42)57)53-34(64)23(9-7-15-49-40(46)47)52-32(62)21(41)17-28(43)58)37(67)54-22(8-6-14-48-39(44)45)33(63)50-18-29(59)51-26(16-19(2)3)36(66)55-25(38(68)69)11-13-30(60)61/h19-26,31H,5-18,41H2,1-4H3,(H2,42,57)(H2,43,58)(H,50,63)(H,51,59)(H,52,62)(H,53,64)(H,54,67)(H,55,6...
AXQLZLXUCPWERJ-UAUDRASISA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C40H72N16O13
null
null
(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-3-methylpentanamido]-5-carbamimidamidopentanamido]acetamido}-4-methylpentanamido]pentanedioic acid
null
null
null
InChI=1S/C5H10N4O2/c1-9-4(10)2-3(8-9)7-5(6)11/h3,8H,2H2,1H3,(H3,6,7,11)
AXQNEFIJVUXXEO-UHFFFAOYSA-N
CN1NC(CC1=O)NC(N)=O
C5H10N4O2
CN1C(=O)CC(N1)NC(=O)N
(1-methyl-5-oxopyrazolidin-3-yl)urea
(1-methyl-5-oxopyrazolidin-3-yl)urea
null
null
null
InChI=1S/C25H24BrF3N2O3/c1-14-23(25(27,28)29)24(30-31(14)2)17-9-10-21(20(26)11-17)34-13-19-16(12-22(32)33-3)5-4-6-18(19)15-7-8-15/h4-6,9-11,15H,7-8,12-13H2,1-3H3
AXQNMRZJYWFXFG-UHFFFAOYSA-N
COC(=O)CC1=CC=CC(C2CC2)=C1COC1=C(Br)C=C(C=C1)C1=NN(C)C(C)=C1C(F)(F)F
C25H24BrF3N2O3
null
null
methyl 2-[2-({2-bromo-4-[1,5-dimethyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy}methyl)-3-cyclopropylphenyl]acetate
null
null
null
InChI=1S/C28H22ClF3N8O2/c1-38(2)14-24-34-9-10-39(24)16-4-7-21(20(29)13-16)35-27(41)25-18-6-3-15(28(30,31)32)11-22(18)36-40(25)17-5-8-23-19(12-17)26(33)37-42-23/h3-13H,14H2,1-2H3,(H2,33,37)(H,35,41)
AXQPPZXMFWWCRG-UHFFFAOYSA-N
CN(C)CC1=NC=CN1C1=CC(Cl)=C(NC(=O)C2=C3C=CC(=CC3=NN2C2=CC=C3ON=C(N)C3=C2)C(F)(F)F)C=C1
C28H22ClF3N8O2
CN(C)CC1=NC=CN1C1=CC(Cl)=C(NC(=O)C2=C3C=CC(=CC3=NN2C2=CC=C3ON=C(N)C3=C2)C(F)(F)F)C=C1
null
2-(3-amino-1,2-benzoxazol-5-yl)-N-(2-chloro-4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}phenyl)-6-(trifluoromethyl)-2H-indazole-3-carboxamide
null
null
null
InChI=1S/C25H21F6N5O3/c1-12-9-20(18(24(26,27)28)10-16(12)21-22(25(29,30)31)39-13(2)32-21)38-11-17-15(14-7-8-14)5-4-6-19(17)36-23(37)35(3)33-34-36/h4-6,9-10,14H,7-8,11H2,1-3H3
AXQRJTFYXRFRRA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(OC(C)=N3)C(F)(F)F)C(C)=C2)C(F)(F)F)C(=CC=C1)C1CC1
C25H21F6N5O3
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(OC(C)=N3)C(F)(F)F)C(C)=C2)C(F)(F)F)C(=CC=C1)C1CC1
null
1-[3-cyclopropyl-2-({5-methyl-4-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C35H36FN5O6/c1-23-28(35(42)41(39-23)25-6-8-26(43-2)9-7-25)22-38-24-5-10-32(29(36)19-24)47-31-11-12-37-30-21-34(33(44-3)20-27(30)31)46-16-4-13-40-14-17-45-18-15-40/h5-12,19-22,38H,4,13-18H2,1-3H3/b28-22-
AXQRNZIEJYWVKB-SLMZUGIISA-N
COC1=CC=C(C=C1)N1N=C(C)\C(=C\NC2=CC(F)=C(OC3=CC=NC4=C3C=C(OC)C(OCCCN3CCOCC3)=C4)C=C2)C1=O
C35H36FN5O6
null
null
(4Z)-4-({[3-fluoro-4-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinolin-4-yl}oxy)phenyl]amino}methylidene)-1-(4-methoxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one
null
null
null
InChI=1S/C22H25ClN2/c1-16-21(17-9-5-4-6-10-17)19-15-18(23)11-12-20(19)24-22(16)25-13-7-2-3-8-14-25/h4-6,9-12,15-16,21H,2-3,7-8,13-14H2,1H3
AXQVPCNTQOZWGZ-UHFFFAOYSA-N
CC1C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2N=C1N1CCCCCC1
C22H25ClN2
null
null
2-(azepan-1-yl)-6-chloro-3-methyl-4-phenyl-3,4-dihydroquinoline
null
null
null
InChI=1S/C19H16ClN3O4S/c20-18-6-2-5-17(22-18)15(8-19(24)27-14-10-28-11-14)16(9-21)12-3-1-4-13(7-12)23(25)26/h1-7,14-16H,8,10-11H2/t15-,16+/m1/s1
AXRDATYKCHBPJX-CVEARBPZSA-N
ClC1=NC(=CC=C1)[C@H](CC(=O)OC1CSC1)[C@@H](C#N)C1=CC(=CC=C1)[N](=O)=O
C19H16ClN3O4S
null
null
thietan-3-yl (3R,4R)-3-(6-chloropyridin-2-yl)-4-cyano-4-(3-nitrophenyl)butanoate
null
null
null
InChI=1S/C13H24O2/c1-2-3-4-5-6-7-8-9-10-12-13(11-14)15-12/h11-13H,2-10H2,1H3/t12-,13-/m0/s1
AXRGYGGGKRHXLM-STQMWFEESA-N
CCCCCCCCCC[C@@H]1O[C@H]1C=O
C13H24O2
CCCCCCCCCCC1OC1C=O
null
(2R,3S)-3-decyloxirane-2-carbaldehyde
null
null
null
InChI=1S/C34H44N2O6/c1-31(2)19-25(41-29(39)23-15-11-9-12-16-23)20-32(3,4)35(31)27(37)28(38)36-33(5,6)21-26(22-34(36,7)8)42-30(40)24-17-13-10-14-18-24/h9-18,25-26H,19-22H2,1-8H3
AXRISAXNSRNLLQ-UHFFFAOYSA-N
CC1(C)CC(CC(C)(C)N1C(=O)C(=O)N1C(C)(C)CC(CC1(C)C)OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1
C34H44N2O6
CC1(C)CC(CC(C)(C)N1C(=O)C(=O)N1C(C)(C)CC(CC1(C)C)OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1
null
1-{2-[4-(benzoyloxy)-2,2,6,6-tetramethylpiperidin-1-yl]-2-oxoacetyl}-2,2,6,6-tetramethylpiperidin-4-yl benzoate
null
null
null
InChI=1S/C21H22FN3O2/c1-13-7-6-8-14(2)20(13)27-21-15(3)24-25(4)19(21)17-10-9-16(11-18(17)22)12-23-26-5/h6-12H,1-5H3
AXRJRWURFGNWTC-UHFFFAOYSA-N
CON=CC1=CC(F)=C(C=C1)C1=C(OC2=C(C)C=CC=C2C)C(C)=NN1C
C21H22FN3O2
CON=CC1=CC(F)=C(C=C1)C1=C(OC2=C(C)C=CC=C2C)C(C)=NN1C
null
({4-[4-(2,6-dimethylphenoxy)-1,3-dimethyl-1H-pyrazol-5-yl]-3-fluorophenyl}methylidene)(methoxy)amine
null
null
null
InChI=1S/C26H24FN3O6S/c1-36-22-11-10-17(27)15-19(22)25(33)23(26-29-20-8-2-3-9-21(20)30-26)24(32)16-6-4-7-18(14-16)37(34,35)28-12-5-13-31/h2-4,6-11,14-15,28-31H,5,12-13H2,1H3
AXRKVDXFDOWYHE-UHFFFAOYSA-N
COC1=C(C=C(F)C=C1)C(=O)C(C(=O)C1=CC(=CC=C1)[S](=O)(=O)NCCCO)=C1NC2=CC=CC=C2N1
C26H24FN3O6S
null
null
3-[2-(2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)-3-(5-fluoro-2-methoxyphenyl)-3-oxopropanoyl]-N-(3-hydroxypropyl)benzene-1-sulfonamide
null
null
null
InChI=1S/C20H17N3O2S/c24-18(13-16-11-6-10-14-7-4-5-12-17(14)16)22-23-20(26)21-19(25)15-8-2-1-3-9-15/h1-12H,13H2,(H,22,24)(H2,21,23,25,26)
AXRMQGOMBGMRTH-UHFFFAOYSA-N
C1=CC=C(C=C1)C(=O)NC(=S)NNC(=O)CC2=CC=CC3=CC=CC=C32
C20H17N3O2S
C1=CC=C(C=C1)C(=O)NC(=S)NNC(=O)CC2=CC=CC3=CC=CC=C32
N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
2-(naphthalen-1-yl)-N-{[(phenylformamido)methanethioyl]amino}acetamide
{"alternativeParents":["CHEMONTID:0000176","CHEMONTID:0000321","CHEMONTID:0001207","CHEMONTID:0001165","CHEMONTID:0000004","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000023","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic co...
null
null
InChI=1S/C19H24FNOS/c1-13-10-15(19(3,4)5)6-7-17(13)23-18-14(2)11-21-12-16(18)22-9-8-20/h6-7,10-12H,8-9H2,1-5H3
AXRSQVJWMMPRRO-UHFFFAOYSA-N
CC1=C(SC2=C(C)C=NC=C2OCCF)C=CC(=C1)C(C)(C)C
C19H24FNOS
null
null
4-[(4-tert-butyl-2-methylphenyl)sulfanyl]-3-(2-fluoroethoxy)-5-methylpyridine
null
null
null
InChI=1S/C16H12N4O2/c1-20-16(17-18-19-20)12-6-11-7-13(21)2-3-14(11)15(8-12)10-4-5-22-9-10/h2-9,21H,1H3
AXRYJXCTGNQMHC-UHFFFAOYSA-N
CN1C(=NN=N1)C2=CC(=C3C=CC(=CC3=C2)O)C4=COC=C4
C16H12N4O2
CN1C(=NN=N1)C2=CC(=C3C=CC(=CC3=C2)O)C4=COC=C4
5-(furan-3-yl)-7-(1-methyltetrazol-5-yl)naphthalen-2-ol
5-(furan-3-yl)-7-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)naphthalen-2-ol
{"alternativeParents":["CHEMONTID:0004646","CHEMONTID:0000111","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002441","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C22H18FN3O4S2/c1-14-11-16(21(28)25-32(29,30)18-3-2-10-24-12-18)6-9-19(14)26-20(27)13-31-22(26)15-4-7-17(23)8-5-15/h2-12,22H,13H2,1H3,(H,25,28)
AXSAEBOOFSLYKU-UHFFFAOYSA-N
CC1=C(C=CC(=C1)C(=O)NS(=O)(=O)C2=CN=CC=C2)N3C(SCC3=O)C4=CC=C(C=C4)F
C22H18FN3O4S2
CC1=C(C=CC(=C1)C(=O)NS(=O)(=O)C2=CN=CC=C2)N3C(SCC3=O)C4=CC=C(C=C4)F
4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methyl-N-pyridin-3-ylsulfonylbenzamide
4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methyl-N-(pyridine-3-sulfonyl)benzamide
null
null
null
InChI=1S/C59H51NO/c1-2-4-6-9-24-42(25-10-7-5-3-1)58-51-30-15-16-31-52(51)59-50(32-21-33-53(58)59)46-38-39-55(47-28-14-13-27-45(46)47)60(54-34-19-17-26-44(54)41-22-11-8-12-23-41)43-36-37-49-48-29-18-20-35-56(48)61-57(49)40-43/h8,11-23,26-40H,1-7,9-10,24-25H2
AXSIGRHBHXWLSI-UHFFFAOYSA-N
C1CCCCCC(CCCCC1)=C1C2=CC=CC=C2C2=C(C=CC=C12)C1=CC=C(N(C2=CC=C3C(OC4=CC=CC=C34)=C2)C2=C(C=CC=C2)C2=CC=CC=C2)C2=C1C=CC=C2
C59H51NO
null
null
N-{[1,1'-biphenyl]-2-yl}-N-[4-(9-cyclododecylidene-9H-fluoren-4-yl)naphthalen-1-yl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-amine
null
null
null
InChI=1S/C22H29NO7S2/c1-22(2)20(21(24)25)23(12-16-31-22)32(26,27)18-10-8-17(9-11-18)28-13-5-6-15-30-19-7-3-4-14-29-19/h8-11,19-20H,3-4,7,12-16H2,1-2H3,(H,24,25)
AXSQBBXZSMYXRT-UHFFFAOYSA-N
CC1(C)SCCN(C1C(O)=O)[S](=O)(=O)C1=CC=C(OCC#CCOC2CCCCO2)C=C1
C22H29NO7S2
CC1(C)SCCN(C1C(O)=O)S(=O)(=O)C1=CC=C(OCC#CCOC2CCCCO2)C=C1
null
2,2-dimethyl-4-(4-{[4-(oxan-2-yloxy)but-2-yn-1-yl]oxy}benzenesulfonyl)thiomorpholine-3-carboxylic acid
null
null
null
InChI=1S/C14H18FNO4/c1-4-19-12(17)14(3,13(18)20-5-2)9-6-7-11(16)10(15)8-9/h6-8H,4-5,16H2,1-3H3
AXSSLCGWLSGEET-UHFFFAOYSA-N
CCOC(=O)C(C)(C(=O)OCC)C1=CC(F)=C(N)C=C1
C14H18FNO4
CCOC(=O)C(C)(C1=CC(=C(C=C1)N)F)C(=O)OCC
diethyl 2-(4-amino-3-fluorophenyl)-2-methylpropanedioate
1,3-diethyl 2-(4-amino-3-fluorophenyl)-2-methylpropanedioate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001100","CHEMONTID:0000346","CHEMONTID:0001031","CHEMONTID:0001238","CHEMONTID:0000347","CHEMONTID:0002450","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Aniline or substituted anilines","Fluorobenzene","Halobe...
{"jp":1,"ep":2,"us":4}
null
InChI=1S/C24H28N6O5/c1-6-34-30-24(35-20-14-10-9-13-19(20)22(25)31)16(3)28-27-15(2)17-11-7-8-12-18(17)21(29-33-5)23(32)26-4/h7-14H,6H2,1-5H3,(H2,25,31)(H,26,32)/b27-15+,28-16+,29-21+,30-24-
AXSWCXFRPDAQFD-NOFRMONVSA-N
CCO\N=C(/OC1=C(C=CC=C1)C(N)=O)\C(\C)=N\N=C(/C)C1=C(C=CC=C1)\C(=N/OC)\C(=O)NC
C24H28N6O5
null
null
2-carbamoylphenyl (Z,2E)-N-ethoxy-2-[(E)-2-(1-{2-[(1E)-(methoxyimino)(methylcarbamoyl)methyl]phenyl}ethylidene)hydrazin-1-ylidene]propanimidate
null
null
null
InChI=1S/C25H18F3NO3S2/c1-15-6-12-18(13-7-15)34(31,32)29-22(30)14-20(16-8-10-17(11-9-16)25(26,27)28)23-19-4-2-3-5-21(19)33-24(23)29/h2-13,20H,14H2,1H3/t20-/m0/s1
AXSXPECMLZIXSI-FQEVSTJZSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N1C2=C([C@@H](CC1=O)C1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1S2
C25H18F3NO3S2
CC1=CC=C(C=C1)S(=O)(=O)N1C2=C(C(CC1=O)C1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1S2
null
(3S)-6-(4-methylbenzenesulfonyl)-3-[4-(trifluoromethyl)phenyl]-8-thia-6-azatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),9,11-tetraen-5-one
null
null
null
InChI=1S/C52H36O/c1-52(2,3)39-24-20-35(21-25-39)48-42-14-8-16-44-50(42)51-43(15-9-17-45(51)53-44)49(48)38-29-36(31-10-5-4-6-11-31)28-37(30-38)40-26-22-34-19-18-32-12-7-13-33-23-27-41(40)47(34)46(32)33/h4-30H,1-3H3
AXTBCLUPADBKJZ-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)C1=C2C=CC=C3OC4=CC=CC(C4=C23)=C1C1=CC(=CC(=C1)C1=CC=CC=C1)C1=C2C=CC3=CC=CC4=CC=C(C=C1)C2=C34
C52H36O
CC(C)(C)C1=CC=C(C=C1)C1=C2C=CC=C3OC4=CC=CC(C4=C23)=C1C1=CC(=CC(=C1)C1=CC=CC=C1)C1=C2C=CC3=CC=CC4=CC=C(C=C1)C2=C34
null
6-(4-tert-butylphenyl)-7-[5-(pyren-1-yl)-[1,1'-biphenyl]-3-yl]-15-oxatetracyclo[10.2.1.0⁵,¹⁴.0⁸,¹³]pentadeca-1,3,5,7,9,11,13-heptaene
null
null
null
InChI=1S/C33H22O2/c1-33(2)26-11-5-3-8-21(26)24-17-25-31(18-27(24)33)35-29-13-7-10-20(32(25)29)19-14-15-23-22-9-4-6-12-28(22)34-30(23)16-19/h3-18H,1-2H3
AXTFNSSSSQYRNA-UHFFFAOYSA-N
CC1(C2=CC=CC=C2C3=C1C=C4C(=C3)C5=C(C=CC=C5O4)C6=CC7=C(C=C6)C8=CC=CC=C8O7)C
C33H22O2
CC1(C2=CC=CC=C2C3=C1C=C4C(=C3)C5=C(C=CC=C5O4)C6=CC7=C(C=C6)C8=CC=CC=C8O7)C
1-dibenzofuran-3-yl-7,7-dimethylfluoreno[2,3-b][1]benzofuran
14,14-dimethyl-5-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-10-oxapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
null
null
null
InChI=1S/C17H18F2N6O3S/c1-4-27-16(20-15-11(14(18)19)8-28-21-15)29-9-12-10(2)6-5-7-13(12)25-17(26)24(3)22-23-25/h5-8,14H,4,9H2,1-3H3
AXTMWHKKNFKKHD-UHFFFAOYSA-N
CCOC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NC1=NOC=C1C(F)F
C17H18F2N6O3S
null
null
1-(2-{[({[4-(difluoromethyl)-1,2-oxazol-3-yl]imino}(ethoxy)methyl)sulfanyl]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C34H49N3O9/c1-31(2,3)27(38)42-19-22-23(44-28(39)32(4,5)6)24(45-29(40)33(7,8)9)25(46-30(41)34(10,11)12)26(43-22)37-18-21(35-36-37)20-16-14-13-15-17-20/h13-18,22-26H,19H2,1-12H3/t22-,23-,24+,25-,26-/m1/s1
AXTNDECFFDNZCS-WSGIOKLISA-N
CC(C)(C)C(=O)OC[C@H]1O[C@H]([C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C)N1C=C(N=N1)C1=CC=CC=C1
C34H49N3O9
CC(C)(C)C(=O)OCC1OC(C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)N1C=C(N=N1)C1=CC=CC=C1
null
[(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2-dimethylpropanoyl)oxy]-6-(4-phenyl-1H-1,2,3-triazol-1-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate
null
null
null