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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/C36H42N4O8/c1-45-21-17-39(18-22-46-2)33-31(27-9-5-25(6-10-27)26-7-13-29(14-8-26)35(41)42)37-34(40(19-23-47-3)20-24-48-4)32(38-33)28-11-15-30(16-12-28)36(43)44/h5-16H,17-24H2,1-4H3,(H,41,42)(H,43,44)
AXAWFWLDLMPTNY-UHFFFAOYSA-N
COCCN(CCOC)C1=C(N=C(C(=N1)C2=CC=C(C=C2)C(=O)O)N(CCOC)CCOC)C3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)O
C36H42N4O8
COCCN(CCOC)C1=C(N=C(C(=N1)C2=CC=C(C=C2)C(=O)O)N(CCOC)CCOC)C3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)O
4-[4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]phenyl]benzoic acid
4'-{3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl}-[1,1'-biphenyl]-4-carboxylic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002565","CHEMONTID:0003901","CHEMONTID:0000321","CHEMONTID:0001694","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0004176","CHEMONTID:0001167","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Biphenyl","Benzo...
{"jp":1,"wo":2,"ep":1,"ca":2,"us":2}
null
InChI=1S/C26H33BrFNOS2/c1-7-19(8-2)18(3)32-25(15-16-31-24-12-10-9-11-21(24)27)29-20-13-14-23(22(28)17-20)30-26(4,5)6/h9-19H,7-8H2,1-6H3/b16-15+,29-25?
AXAYPXWUWFUMRE-URDLGWEVSA-N
CCC(CC)C(C)SC(\C=C\SC1=C(Br)C=CC=C1)=NC1=CC(F)=C(OC(C)(C)C)C=C1
C26H33BrFNOS2
null
null
(2E)-3-[(2-bromophenyl)sulfanyl]-N-[4-(tert-butoxy)-3-fluorophenyl]-1-[(3-ethylpentan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C24H23N3O3/c1-13-8-17(25-20(9-13)28-2)24-26-22-15-5-3-4-14(10-15)21(22)23(27-24)16-6-7-18-19(11-16)30-12-29-18/h6-9,11,14-15H,3-5,10,12H2,1-2H3
AXBCTQUYDGULBK-UHFFFAOYSA-N
COC1=NC(=CC(C)=C1)C1=NC(=C2C3CC(CCC3)C2=N1)C1=CC=C2OCOC2=C1
C24H23N3O3
null
null
6-(2H-1,3-benzodioxol-5-yl)-4-(6-methoxy-4-methylpyridin-2-yl)-3,5-diazatricyclo[6.3.1.0²,⁷]dodeca-2,4,6-triene
null
null
null
InChI=1S/C21H18Cl2IN7O3/c1-2-6-34-10-30-9-11-7-13(24)18(16(19(25)32)17(11)29-30)27-21(33)14-8-15(23)28-31(14)20-12(22)4-3-5-26-20/h3-5,7-9H,2,6,10H2,1H3,(H2,25,32)(H,27,33)
AXBFQSOIAVUVOO-UHFFFAOYSA-N
CCCOCN1C=C2C=C(I)C(NC(=O)C3=CC(Cl)=NN3C3=C(Cl)C=CC=N3)=C(C(N)=O)C2=N1
C21H18Cl2IN7O3
null
null
6-[3-chloro-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-amido]-5-iodo-2-(propoxymethyl)-2H-indazole-7-carboxamide
null
null
null
InChI=1S/C23H22N4O5S2/c1-14-16(8-9-19(34(4,30)31)17(14)13-27-11-6-10-24-27)21(28)20-15(2)25-26(3)22(20)32-23(29)18-7-5-12-33-18/h5-12H,13H2,1-4H3
AXBHFCPKESVRFV-UHFFFAOYSA-N
CN1N=C(C)C(C(=O)C2=C(C)C(CN3C=CC=N3)=C(C=C2)[S](C)(=O)=O)=C1OC(=O)C1=CC=CS1
C23H22N4O5S2
null
null
4-{4-methanesulfonyl-2-methyl-3-[(1H-pyrazol-1-yl)methyl]benzoyl}-1,3-dimethyl-1H-pyrazol-5-yl thiophene-2-carboxylate
null
null
null
InChI=1S/C25H24FN5O2/c26-22-12-17(14-27)4-5-23(22)31-11-8-21(13-24(31)32)33-20-6-9-30(10-7-20)25-28-15-19(16-29-25)18-2-1-3-18/h4-5,8,11-13,15-16,18,20H,1-3,6-7,9-10H2
AXBJFDZZYKMKNF-UHFFFAOYSA-N
C1CC(C1)C2=CN=C(N=C2)N3CCC(CC3)OC4=CC(=O)N(C=C4)C5=C(C=C(C=C5)C#N)F
C25H24FN5O2
C1CC(C1)C2=CN=C(N=C2)N3CCC(CC3)OC4=CC(=O)N(C=C4)C5=C(C=C(C=C5)C#N)F
4-[4-[1-(5-cyclobutylpyrimidin-2-yl)piperidin-4-yl]oxy-2-oxo-1-pyridinyl]-3-fluorobenzonitrile
4-(4-{[1-(5-cyclobutylpyrimidin-2-yl)piperidin-4-yl]oxy}-2-oxo-1,2-dihydropyridin-1-yl)-3-fluorobenzonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0001160","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0001100","CHEMONTID:0000367","CHEMONTID:0000195","CHEMONTID:0001031","CHEMONTID:0003891","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:000...
{"hk":1,"jp":2,"wo":2,"cn":1,"ep":3,"co":1,"ea":1,"ca":1,"us":6}
null
InChI=1S/C36H57N9O13/c1-3-19(2)29(39)35(56)43-23(15-20-9-5-4-6-10-20)31(52)44-26(18-47)34(55)45-25(17-46)33(54)42-24(16-28(49)50)32(53)40-21(12-13-27(38)48)30(51)41-22(36(57)58)11-7-8-14-37/h4-6,9-10,19,21-26,29,46-47H,3,7-8,11-18,37,39H2,1-2H3,(H2,38,48)(H,40,53)(H,41,51)(H,42,54)(H,43,56)(H,44,52)(H,45,55)(H,49,50)(H...
AXBKIZAUKMNSIU-PMLPACPKSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(O)=O
C36H57N9O13
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-4-carbamoylbutanamido]hexanoic acid
null
null
null
InChI=1S/C27H24N2O6S/c1-15(2)12-22(27(32)35-3)28-26(31)19-7-5-4-6-18(19)25(30)16-8-10-23-20(13-16)21-14-17(29(33)34)9-11-24(21)36-23/h4-11,13-15,22H,12H2,1-3H3,(H,28,31)/t22-/m0/s1
AXBKZSCDHWGYIG-QFIPXVFZSA-N
COC(=O)[C@H](CC(C)C)NC(=O)C1=C(C=CC=C1)C(=O)C1=CC=C2SC3=CC=C(C=C3C2=C1)[N](=O)=O
C27H24N2O6S
COC(=O)C(CC(C)C)NC(=O)C1=C(C=CC=C1)C(=O)C1=CC=C2SC3=CC=C(C=C3C2=C1)N(=O)=O
null
methyl (2S)-4-methyl-2-[(2-{12-nitro-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene-4-carbonyl}phenyl)formamido]pentanoate
null
null
null
InChI=1S/C24H24F5N3O2S/c1-5-18(35)30-20-15(7-6-8-16(20)22(25)26)12-34-17-10-9-14(11-13(17)2)21-19(24(27,28)29)23(33-4)32(3)31-21/h6-11,22H,5,12H2,1-4H3,(H,30,35)
AXBMTKVCJSFHLB-UHFFFAOYSA-N
CCC(=S)NC1=C(COC2=C(C)C=C(C=C2)C2=NN(C)C(OC)=C2C(F)(F)F)C=CC=C1C(F)F
C24H24F5N3O2S
null
null
N-[2-(difluoromethyl)-6-({4-[5-methoxy-1-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylphenoxy}methyl)phenyl]propanethioamide
null
null
null
InChI=1S/2C6H7NS.2Cl.Pd/c2*1-7-5-6-3-2-4-8-6;;;/h2*2-5H,1H3;;;/q;;2*-1;+2
AXBSEVOPKXCNQO-UHFFFAOYSA-N
CN=CC1=CC=C[S]1[Pd++]([Cl-])([Cl-])[S]1C=CC=C1C=NC
C12H14Cl2N2PdS2
CN=CC1=CC=C[S]1[Pd++]([Cl-])([Cl-])[S]1C=CC=C1C=NC
null
null
null
null
null
InChI=1S/C20H16BrFN6O4S/c1-10(29)14-6-11(31-3)7-15(23-14)16-9-33-19(24-16)32-8-12-17(5-4-13(22)18(12)21)28-20(30)27(2)25-26-28/h4-7,9H,8H2,1-3H3
AXBVDPGQXGSOHN-UHFFFAOYSA-N
COC1=CC(=NC(=C1)C1=CSC(OCC2=C(C=CC(F)=C2Br)N2N=NN(C)C2=O)=N1)C(C)=O
C20H16BrFN6O4S
null
null
1-[2-({[4-(6-acetyl-4-methoxypyridin-2-yl)-1,3-thiazol-2-yl]oxy}methyl)-3-bromo-4-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H12O4/c1-6(12)8-4-5-9(15-3)10(7(2)13)11(8)14/h4-5,14H,1-3H3
AXBWVNORTGINMF-UHFFFAOYSA-N
CC(=O)C1=C(C(=C(C=C1)OC)C(=O)C)O
C11H12O4
CC(=O)C1=C(C(=C(C=C1)OC)C(=O)C)O
1-(3-acetyl-2-hydroxy-4-methoxyphenyl)ethanone
1-(3-acetyl-2-hydroxy-4-methoxyphenyl)ethan-1-one
null
null
null
InChI=1S/C10H19N/c1-8-6-9(2,3)11-10(4,5)7-8/h6,11H,7H2,1-5H3
AXBXRPOZGNYKMV-UHFFFAOYSA-N
CC1=CC(NC(C1)(C)C)(C)C
C10H19N
CC1=CC(NC(C1)(C)C)(C)C
2,2,4,6,6-pentamethyl-1,3-dihydropyridine
2,2,4,6,6-pentamethyl-1,2,3,6-tetrahydropyridine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004150"],"substituents":["Hydropyridine","Azacycle","Secondary amine","Secondary aliphatic amine","Organic nitrogen compound","Hydrocarbon derivative","Organonitrogen compound","Amine","Aliphatic heteromonocyclic compound"...
{"gb":1}
null
InChI=1S/C20H26FNO4S2/c1-19(2,3)27(23)22-20(4,15-11-13-16(26-5)14-12-15)18(21)28(24,25)17-9-7-6-8-10-17/h6-14,18,22H,1-5H3/t18-,20-,27-/m1/s1
AXCCWXKGRBZUEJ-VXNLTHLCSA-N
C[C@@](C1=CC=C(C=C1)OC)([C@H](F)S(=O)(=O)C2=CC=CC=C2)N[S@](=O)C(C)(C)C
C20H26FNO4S2
CC(C)(C)S(=O)NC(C)(C1=CC=C(C=C1)OC)C(F)S(=O)(=O)C2=CC=CC=C2
(R)-N-[(1R,2R)-1-(benzenesulfonyl)-1-fluoro-2-(4-methoxyphenyl)propan-2-yl]-2-methylpropane-2-sulfinamide
(R)-N-[(1R,2R)-1-(benzenesulfonyl)-1-fluoro-2-(4-methoxyphenyl)propan-2-yl]-2-methylpropane-2-sulfinamide
null
null
null
InChI=1S/C13H15NO/c1-2-3-4-8-11-14-15-12-13-9-6-5-7-10-13/h2-11H,12H2,1H3/b3-2+,8-4+,14-11+
AXCFWZRAQHSKNB-XJFLDYAMSA-N
C\C=C\C=C\C=N\OCC1=CC=CC=C1
C13H15NO
null
null
(E)-(benzyloxy)[(2E,4E)-hexa-2,4-dien-1-ylidene]amine
null
null
null
InChI=1S/C11H8F3N5O/c12-11(13,14)10-18-8(19-20-10)6-1-2-7(17-5-6)9-15-3-4-16-9/h1-2,5H,3-4H2,(H,15,16)
AXCJRUFKBZUQLM-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=CN=C(C=C1)C1=NCCN1
C11H8F3N5O
null
null
2-(4,5-dihydro-1H-imidazol-2-yl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine
null
null
null
InChI=1S/C47H62ClFN6O7/c1-5-60-41-15-9-14-39(49)38(41)31-53-25-27-54(28-26-53)44(57)42(51-45(58)61-32-33-11-7-6-8-12-33)34-18-22-52(23-19-34)24-20-35-29-37(48)16-17-40(35)50-43(56)36-13-10-21-55(30-36)46(59)62-47(2,3)4/h6-9,11-12,14-17,29,34,36,42H,5,10,13,18-28,30-32H2,1-4H3,(H,50,56)(H,51,58)/t36-,42+/m0/s1
AXCMAFDVYZLISG-JYBRNLSSSA-N
CCOC1=C(CN2CCN(CC2)C(=O)[C@H](NC(=O)OCC2=CC=CC=C2)C2CCN(CCC3=C(NC(=O)[C@H]4CCCN(C4)C(=O)OC(C)(C)C)C=CC(Cl)=C3)CC2)C(F)=CC=C1
C47H62ClFN6O7
CCOC1=C(CN2CCN(CC2)C(=O)C(NC(=O)OCC2=CC=CC=C2)C2CCN(CCC3=C(NC(=O)C4CCCN(C4)C(=O)OC(C)(C)C)C=CC(Cl)=C3)CC2)C(F)=CC=C1
null
tert-butyl (3S)-3-{[2-(2-{4-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-{4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl}-2-oxoethyl]piperidin-1-yl}ethyl)-4-chlorophenyl]carbamoyl}piperidine-1-carboxylate
null
null
null
InChI=1S/C25H27FN2O4/c1-15-7-10-21(26)19(11-15)23-27-13-20(24(30)28(23)14-17-5-3-4-6-17)25(31)32-22-12-18(29)9-8-16(22)2/h7,10-13,16-17H,3-6,8-9,14H2,1-2H3
AXCPICWNVOOHLX-UHFFFAOYSA-N
CC1CCC(=O)C=C1OC(=O)C1=CN=C(N(CC2CCCC2)C1=O)C1=C(F)C=CC(C)=C1
C25H27FN2O4
null
null
6-methyl-3-oxocyclohex-1-en-1-yl 1-(cyclopentylmethyl)-2-(2-fluoro-5-methylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C17H9ClF9NO3S/c1-32(29,30)12-7-28-5-4-9(12)13(14(19,20)15(13,21)22)8-2-3-11(10(18)6-8)31-17(26,27)16(23,24)25/h2-7H,1H3
AXCQNBHUEWLVSP-UHFFFAOYSA-N
C[S](=O)(=O)C1=CN=CC=C1C1(C2=CC(Cl)=C(OC(F)(F)C(F)(F)F)C=C2)C(F)(F)C1(F)F
C17H9ClF9NO3S
null
null
4-{1-[3-chloro-4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-2,2,3,3-tetrafluorocyclopropyl}-3-methanesulfonylpyridine
null
null
null
InChI=1S/C30H39S.C4F10NO4S2/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h10-21H,1-9H3;/q+1;-1
AXCRZZPBGDKOMH-UHFFFAOYSA-N
FC(F)(F)C(F)(F)[S](=O)(=O)[N-][S](=O)(=O)C(F)(F)C(F)(F)F.CC(C)(C)C1=CC=C(C=C1)[S+](C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C
C34H39F10NO4S3
null
null
1,1,1,2,2-pentafluoro-2-{[(1,1,2,2,2-pentafluoroethanesulfonyl)azanidyl]sulfonyl}ethane; tris(4-tert-butylphenyl)sulfanium
null
null
null
InChI=1S/C13H19NO7/c1-7(2)11(17)19-12(8(3)4)20-13(18)21-14-9(15)5-6-10(14)16/h7-8,12H,5-6H2,1-4H3
AXCWCXAFTAGDMQ-UHFFFAOYSA-N
CC(C)C(OC(=O)C(C)C)OC(=O)ON1C(=O)CCC1=O
C13H19NO7
CC(C)C(OC(=O)C(C)C)OC(=O)ON1C(=O)CCC1=O
[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 2-methylpropanoate
1-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}oxy)-2-methylpropyl 2-methylpropanoate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003033","CHEMONTID:0000364","CHEMONTID:0000160","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["2-pyrrolidone","...
{"no":1,"in":1,"jp":2,"wo":4,"ep":2,"ca":2,"us":19}
null
InChI=1S/C19H14BrF3N6O3S/c1-28-18(30)29(27-26-28)13-7-3-5-11(20)10(13)9-32-17-25-15(16(33-17)19(21,22)23)12-6-4-8-14(24-12)31-2/h3-8H,9H2,1-2H3
AXCZSZLEFYBQCP-UHFFFAOYSA-N
COC1=NC(=CC=C1)C1=C(SC(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)=N1)C(F)(F)F
C19H14BrF3N6O3S
null
null
1-[3-bromo-2-({[4-(6-methoxypyridin-2-yl)-5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H15F3N2OS/c1-8-2-3-9(6-8)13(21)20-14-19-11-5-4-10(15(16,17)18)7-12(11)22-14/h4-5,7-9H,2-3,6H2,1H3,(H,19,20,21)
AXDBDKJSONBCRJ-UHFFFAOYSA-N
CC1CCC(C1)C(=O)NC2=NC3=C(S2)C=C(C=C3)C(F)(F)F
C15H15F3N2OS
CC1CCC(C1)C(=O)NC2=NC3=C(S2)C=C(C=C3)C(F)(F)F
3-methyl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopentane-1-carboxamide
3-methyl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopentane-1-carboxamide
null
null
null
InChI=1S/C33H36ClN7O2/c1-35-20-28-25-13-16-40(29-12-11-24(19-26(29)34)38(3)31(42)21-39-14-7-4-8-15-39)33(43)32(25)41(37-28)30-18-23-10-6-5-9-22(23)17-27(30)36-2/h5-6,9-13,16-19,35-36H,4,7-8,14-15,20-21H2,1-3H3
AXDMWVZNKJHSRH-UHFFFAOYSA-N
CNCC1=NN(C2=C1C=CN(C2=O)C1=C(Cl)C=C(C=C1)N(C)C(=O)CN1CCCCC1)C1=CC2=C(C=CC=C2)C=C1NC
C33H36ClN7O2
null
null
N-(3-chloro-4-{3-[(methylamino)methyl]-1-[3-(methylamino)naphthalen-2-yl]-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl}phenyl)-N-methyl-2-(piperidin-1-yl)acetamide
null
null
null
InChI=1S/C22H21BrF3N3O/c1-12-18(21(29(3)28-12)15-8-7-14(24)11-16(15)23)22(30)19-17(25)9-6-13(20(19)26)5-4-10-27-2/h6-9,11,27H,4-5,10H2,1-3H3
AXDNMLVWAGOXCR-UHFFFAOYSA-N
CNCCCC1=CC=C(F)C(C(=O)C2=C(N(C)N=C2C)C2=C(Br)C=C(F)C=C2)=C1F
C22H21BrF3N3O
null
null
(3-{3-[5-(2-bromo-4-fluorophenyl)-1,3-dimethyl-1H-pyrazole-4-carbonyl]-2,4-difluorophenyl}propyl)(methyl)amine
null
null
null
InChI=1S/C24H26BrN7/c1-16-12-18(6-7-27-16)15-31-8-10-32(11-9-31)22-20(25)14-28-24-21(22)29-23(30-24)19-4-2-17(13-26)3-5-19/h2-7,12,14H,8-11,13,15,26H2,1H3,(H,28,29,30)
AXDPPUIUPOUSFS-UHFFFAOYSA-N
CC1=CC(CN2CCN(CC2)C2=C3NC(=NC3=NC=C2Br)C2=CC=C(CN)C=C2)=CC=N1
C24H26BrN7
CC1=CC(CN2CCN(CC2)C2=C3NC(=NC3=NC=C2Br)C2=CC=C(CN)C=C2)=CC=N1
[4-[6-bromo-7-[4-[(2-methylpyridin-4-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methanamine
1-[4-(6-bromo-7-{4-[(2-methylpyridin-4-yl)methyl]piperazin-1-yl}-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]methanamine
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0002327","CHEMONTID:0000328","CHEMONTID:0003901","CHEMONTID:0002673","CHEMONTID:0000185","CHEMONTID:0003357","CHEMONTID:0004152","CHEMONTID:0000283","CHEMONTID:0003899","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:000151...
{"wo":1}
null
InChI=1S/C65H102N18O13/c1-3-4-5-13-30-65(2,71)62(96)80-43(24-12-14-31-66)53(86)76-44(25-15-32-72-63(67)68)58(91)83-36-19-29-51(83)60(93)82-35-17-27-49(82)56(89)74-39-52(85)75-46(37-41-20-8-6-9-21-41)54(87)79-48(40-84)59(92)81-34-18-28-50(81)57(90)78-47(38-42-22-10-7-11-23-42)55(88)77-45(61(94)95)26-16-33-73-64(69)70/h6...
AXDWNNAWHKWURO-CTLPQPFMSA-N
CCCCCC[C@](C)(N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C65H102N18O13
null
null
(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-2-methyloctanamido]hexanamido]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-5-carbamimidamid...
null
null
null
InChI=1S/C12H19BClNO2/c1-4-5-10-15(2,3)13(14)16-11-8-6-7-9-12(11)17-13/h6-9H,4-5,10H2,1-3H3
AXECPNVKQWBYHQ-UHFFFAOYSA-N
CCCC[N](C)(C)[B+3]1([Cl-])[O-]C2=CC=CC=C2[O-]1
C12H19BClNO2
null
null
null
null
null
null
InChI=1S/C26H24P2.CH2O2S.3CO.W/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;1-4(2)3;3*1-2;/h1-20H,21-22H2;1H2;;;;
AXEKJPXZGZRQGU-UHFFFAOYSA-N
O=[S]1(=O)=[CH2][W]11(C#[O])(C#[O])(C#[O])[P](CC[P]1(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 |c:19,21,26,28,33,35,40,42,t:17,24,31,38,(8.1,11.32,;6.71,11.07,;6.22,12.4,;6.71,9.28,;5.17,10.18,;6.59,7.72,;8,7.72,;5.17,13.01,;7.43,13.01,;3.43,,;4.85,,;4.08,11.65,;2.41,11.14,;2.41,9.34,;4.08,8.77,;2.67,8.64,;2.67,...
C30H26O5P2SW
null
null
null
null
null
null
InChI=1S/C32H46N4O5/c1-7-8-14-27-26(22-15-17-24(18-16-22)39-23-12-10-9-11-13-23)19-28(35-34-27)29(37)33-20-25-21-36(32(5,6)40-25)30(38)41-31(2,3)4/h15-19,23,25H,7-14,20-21H2,1-6H3,(H,33,37)/t25-/m0/s1
AXEMGJOUOSHMLL-VWLOTQADSA-N
CCCCC1=C(C=C(N=N1)C(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)O1)C1=CC=C(OC2CCCCC2)C=C1
C32H46N4O5
CCCCC1=NN=C(C=C1C2=CC=C(C=C2)OC3CCCCC3)C(=O)NCC4CN(C(O4)(C)C)C(=O)OC(C)(C)C
tert-butyl (5S)-5-[[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazine-3-carbonyl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
tert-butyl (5S)-5-[({6-butyl-5-[4-(cyclohexyloxy)phenyl]pyridazin-3-yl}formamido)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0004817","CHEMONTID:0000128","CHEMONTID:0000108","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
{"ca":1,"ep":2,"us":6,"wo":1}
null
InChI=1S/C49H52FN5O5/c50-40-23-33(45-36(31-4-2-1-3-5-31)9-6-32-22-35(56)8-10-37(32)45)7-12-41(40)53-18-16-49(17-19-53)24-30(25-49)26-52-20-21-54-34(27-52)29-60-46-39-28-55(43-14-15-44(57)51-47(43)58)48(59)38(39)11-13-42(46)54/h1-5,7-8,10-13,22-23,30,34,36,43,45,56H,6,9,14-21,24-29H2,(H,51,57,58)/t34-,36+,43+,45-/m1/s1
AXEQDBMKVYVJGT-HMDWORCRSA-N
C1CC2=C(C=CC(=C2)O)[C@@H]([C@@H]1C3=CC=CC=C3)C4=CC(=C(C=C4)N5CCC6(CC5)CC(C6)CN7CCN8[C@H](C7)COC9=C8C=CC1=C9CN(C1=O)[C@H]1CCC(=O)NC1=O)F
C49H52FN5O5
C1CC2=C(C=CC(=C2)O)C(C1C3=CC=CC=C3)C4=CC(=C(C=C4)N5CCC6(CC5)CC(C6)CN7CCN8C(C7)COC9=C8C=CC1=C9CN(C1=O)C1CCC(=O)NC1=O)F
(3S)-3-[(7R)-5-[[7-[2-fluoro-4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
(3S)-3-[(7R)-5-[(7-{2-fluoro-4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl}-7-azaspiro[3.5]nonan-2-yl)methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),10,15-trien-13-yl]piperidine-2,6-dione
null
null
null
InChI=1S/C22H20N6O3S/c1-32(29,30)31-13-18-10-19(21-22(23)24-14-25-28(18)21)16-7-8-17-12-27(26-20(17)9-16)11-15-5-3-2-4-6-15/h2-10,12,14H,11,13H2,1H3,(H2,23,24,25)
AXEWZUQHXZUVLS-UHFFFAOYSA-N
C[S](=O)(=O)OCC1=CC(=C2N1N=CN=C2N)C1=CC2=NN(CC3=CC=CC=C3)C=C2C=C1
C22H20N6O3S
null
null
[4-amino-5-(2-benzyl-2H-indazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl methanesulfonate
null
null
null
InChI=1S/C23H20BrF3N6O2S/c1-31-20(19(25)21(28-31)35-22(26)27)13-8-9-18(16(24)10-13)36-11-15-14(12-6-7-12)4-3-5-17(15)33-23(34)32(2)29-30-33/h3-5,8-10,12,22H,6-7,11H2,1-2H3
AXEYFARYOSCMNR-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(Br)C=C(C=C2)C2=C(F)C(OC(F)F)=NN2C)C(=CC=C1)C1CC1
C23H20BrF3N6O2S
null
null
1-{2-[({2-bromo-4-[3-(difluoromethoxy)-4-fluoro-1-methyl-1H-pyrazol-5-yl]phenyl}sulfanyl)methyl]-3-cyclopropylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C101H160N26O32/c1-49(2)39-64(117-84(142)59(103)30-34-77(133)134)89(147)113-60(27-19-20-36-102)86(144)118-66(41-51(5)6)91(149)120-68(43-57-23-15-13-16-24-57)92(150)119-65(40-50(3)4)90(148)114-62(31-33-75(104)131)87(145)122-70(45-76(105)132)94(152)121-69(44-58-25-17-14-18-26-58)93(151)125-73(48-129)99(157)127-38...
AXEYFMRTVRYTLR-CUZDGWNHSA-N
CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C...
C101H160N26O32
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-4-methylpentanamido]hexanamido]-4-methylpentanamido]-3-phenylpropanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-3-ca...
null
null
null
InChI=1S/C21H19N5O4S2/c1-25-21(28)26(24-23-25)17-8-5-9-18(29-2)15(17)11-31-20-22-16(12-32-20)13-6-4-7-14(10-13)19(27)30-3/h4-10,12H,11H2,1-3H3
AXEZCMSHJROYHD-UHFFFAOYSA-N
COC(=O)C1=CC=CC(=C1)C1=CSC(SCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)=N1
C21H19N5O4S2
null
null
methyl 3-[2-({[2-methoxy-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)-1,3-thiazol-4-yl]benzoate
null
null
null
InChI=1S/C21H22N2O5/c1-3-21(10-11-21)16-13-17(22-28-16)23-18(27-20(25)26-4-2)12-15(19(23)24)14-8-6-5-7-9-14/h5-9,12-13,18H,3-4,10-11H2,1-2H3
AXEZOYSSHLSVEY-UHFFFAOYSA-N
CCOC(=O)OC1C=C(C(=O)N1C1=NOC(=C1)C1(CC)CC1)C1=CC=CC=C1
C21H22N2O5
null
null
ethyl 1-[5-(1-ethylcyclopropyl)-1,2-oxazol-3-yl]-5-oxo-4-phenyl-2,5-dihydro-1H-pyrrol-2-yl carbonate
null
null
null
InChI=1S/C18H14F3N3O5S2/c1-3-5-6-28-11-7-14(30(25)4-2)15(22-9-11)17-24-13-8-12(10-23-16(13)29-17)31(26,27)18(19,20)21/h1,7-10H,4-6H2,2H3
AXFDJQMDYVLPJD-UHFFFAOYSA-N
CC[S](=O)C1=C(N=CC(OCCC#C)=C1)C1=NC2=CC(=CN=C2O1)[S](=O)(=O)C(F)(F)F
C18H14F3N3O5S2
null
null
5-(but-3-yn-1-yloxy)-3-(ethanesulfinyl)-2-{6-trifluoromethanesulfonyl-[1,3]oxazolo[5,4-b]pyridin-2-yl}pyridine
null
null
null
InChI=1S/C14H6ClF5N2OS/c1-21-8(23)4-5(6-2-3-7(15)24-6)22(21)14-12(19)10(17)9(16)11(18)13(14)20/h2-4H,1H3
AXFDMPYRSIDQBL-UHFFFAOYSA-N
CN1N(C(=CC1=O)C1=CC=C(Cl)S1)C1=C(F)C(F)=C(F)C(F)=C1F
C14H6ClF5N2OS
null
null
5-(5-chlorothiophen-2-yl)-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)-2,3-dihydro-1H-pyrazol-3-one
null
null
null
InChI=1S/C22H23F3N4O3/c1-13-9-15(29-12-16(31-3)11-27-29)10-26-19(13)20(32-4)14(2)28-21(30)17-7-5-6-8-18(17)22(23,24)25/h5-12,14,20H,1-4H3,(H,28,30)
AXFHESJHIBPVDB-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=C(C=CC=C1)C(F)(F)F)C1=NC=C(C=C1C)N1C=C(OC)C=N1
C22H23F3N4O3
null
null
N-{1-methoxy-1-[5-(4-methoxy-1H-pyrazol-1-yl)-3-methylpyridin-2-yl]propan-2-yl}-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C15H24N.C2F6NO4S2/c1-5-14-9-11-15(12-10-14)13-16(6-2,7-3)8-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5,9-12H,1,6-8,13H2,2-4H3;/q+1;-1
AXFMGHKDHMRHSR-UHFFFAOYSA-N
CC[N+](CC)(CC)CC1=CC=C(C=C1)C=C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
C17H24F6N2O4S2
CC[N+](CC)(CC)CC1=CC=C(C=C1)C=C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
bis(trifluoromethylsulfonyl)azanide;(4-ethenylphenyl)methyl-triethylazanium
[(4-ethenylphenyl)methyl]triethylazanium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
null
null
null
InChI=1S/C17H28O4/c1-14(9-10-16(18)19)6-5-7-15(2)11-13-21-17-8-3-4-12-20-17/h6,11,17H,3-5,7-10,12-13H2,1-2H3,(H,18,19)/b14-6+,15-11+
AXFMVHQXHWECMV-XYKVRWSESA-N
C/C(=C\CC/C(=C/COC1CCCCO1)/C)/CCC(=O)O
C17H28O4
CC(=CCCC(=CCOC1CCCCO1)C)CCC(=O)O
(4E,8E)-4,8-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoic acid
(4E,8E)-4,8-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoic acid
{"alternativeParents":["CHEMONTID:0003086","CHEMONTID:0003544","CHEMONTID:0001989","CHEMONTID:0000339","CHEMONTID:0002012","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0001656","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001563","intermediateNodes":[...
{"ca":1,"us":2}
null
InChI=1S/C52H34N4/c1-3-13-39(14-4-1)47-33-49(55-52(54-47)46-30-24-36-12-8-10-18-44(36)32-46)41-25-19-37(20-26-41)38-21-27-42(28-22-38)51-53-48(40-15-5-2-6-16-40)34-50(56-51)45-29-23-35-11-7-9-17-43(35)31-45/h1-34H
AXFOSZWLTSTRSM-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC4=CC=CC=C4C=C3)C5=CC=C(C=C5)C6=CC=C(C=C6)C7=NC(=CC(=N7)C8=CC9=CC=CC=C9C=C8)C1=CC=CC=C1
C52H34N4
C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC4=CC=CC=C4C=C3)C5=CC=C(C=C5)C6=CC=C(C=C6)C7=NC(=CC(=N7)C8=CC9=CC=CC=C9C=C8)C1=CC=CC=C1
2-naphthalen-2-yl-4-[4-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]-6-phenylpyrimidine
2-(naphthalen-2-yl)-4-{4'-[4-(naphthalen-2-yl)-6-phenylpyrimidin-2-yl]-[1,1'-biphenyl]-4-yl}-6-phenylpyrimidine
null
{"us":1}
null
InChI=1S/C14H10ClNO2/c1-9(17)13-8-11(15)2-3-12(13)14(18)10-4-6-16-7-5-10/h2-8H,1H3
AXFQOBRQDDWALV-UHFFFAOYSA-N
CC(=O)C1=C(C=CC(Cl)=C1)C(=O)C1=CC=NC=C1
C14H10ClNO2
CC(=O)C1=C(C=CC(Cl)=C1)C(=O)C1=CC=NC=C1
null
1-[5-chloro-2-(pyridine-4-carbonyl)phenyl]ethan-1-one
null
null
null
InChI=1S/C19H16Br2OS/c1-11-8-12(2)10-14(9-11)19-17(21)16(20)18(23-19)13-4-6-15(22-3)7-5-13/h4-10H,1-3H3
AXFRJSJKUKUFJV-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=C(Br)C(Br)=C(S1)C1=CC(C)=CC(C)=C1
C19H16Br2OS
null
null
3,4-dibromo-2-(3,5-dimethylphenyl)-5-(4-methoxyphenyl)thiophene
null
null
null
InChI=1S/C18H20Cl3F2N3O3S/c1-3-30(28,29)7-6-12-14(18(12,20)21)10-4-5-13(19)11(8-10)9-26-16(15(22)23)24-25(2)17(26)27/h4-5,8,12,14-15H,3,6-7,9H2,1-2H3
AXFVKXSAZWEUOO-UHFFFAOYSA-N
CC[S](=O)(=O)CCC1C(C2=CC(CN3C(=O)N(C)N=C3C(F)F)=C(Cl)C=C2)C1(Cl)Cl
C18H20Cl3F2N3O3S
null
null
4-[(2-chloro-5-{2,2-dichloro-3-[2-(ethanesulfonyl)ethyl]cyclopropyl}phenyl)methyl]-3-(difluoromethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C15H6ClN7O3/c16-12-3-4-21-22(12)13-9(5-17)1-2-10(6-18)14(13)26-15-19-7-11(8-20-15)23(24)25/h1-4,7-8H
AXFXIKROMLUJBM-UHFFFAOYSA-N
ClC1=CC=NN1C1=C(OC2=NC=C(C=N2)[N](=O)=O)C(=CC=C1C#N)C#N
C15H6ClN7O3
null
null
2-(5-chloro-1H-pyrazol-1-yl)-3-[(5-nitropyrimidin-2-yl)oxy]benzene-1,4-dicarbonitrile
null
null
null
InChI=1S/C25H20ClNO3/c1-5-14-9-12(2)8-13(3)18(14)19-22(28)20-21(23(19)29)25(4)11-16(24(20)30-25)15-6-7-27-17(26)10-15/h1,6-11,20-21,24,28H,2-4H3
AXFXKEDPCMLCLM-UHFFFAOYSA-N
CC1=CC(C#C)=C(C2=C(O)C3C4OC(C)(C=C4C4=CC=NC(Cl)=C4)C3C2=O)C(C)=C1
C25H20ClNO3
CC1=CC(C#C)=C(C2=C(O)C3C4OC(C)(C=C4C4=CC=NC(Cl)=C4)C3C2=O)C(C)=C1
null
8-(2-chloropyridin-4-yl)-4-(2-ethynyl-4,6-dimethylphenyl)-5-hydroxy-1-methyl-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C25H18F10N6OS/c1-39-21(25(33,34)35)19(20(36-39)24(30,31)32)13-8-15(23(27,28)29)18(9-16(13)26)43-10-14-12(11-6-7-11)4-3-5-17(14)41-22(42)40(2)37-38-41/h3-5,8-9,11H,6-7,10H2,1-2H3
AXGAJYGTRBHQOA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(C=C(C3=C(N(C)N=C3C(F)(F)F)C(F)(F)F)C(F)=C2)C(F)(F)F)C(=CC=C1)C1CC1
C25H18F10N6OS
null
null
1-{3-cyclopropyl-2-[({5-fluoro-4-[1-methyl-3,5-bis(trifluoromethyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl}sulfanyl)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H15F3N4OS/c1-9-7-8-22(9)14(24)21(2)11-5-3-10(4-6-11)12-19-13(23-20-12)15(16,17)18/h3-6,9H,7-8H2,1-2H3
AXGCUWWOVLFADM-UHFFFAOYSA-N
CC1CCN1C(=S)N(C)C1=CC=C(C=C1)C1=NOC(=N1)C(F)(F)F
C15H15F3N4OS
null
null
N,2-dimethyl-N-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}azetidine-1-carbothioamide
null
null
null
InChI=1S/C25H19F2N3O2S/c26-23-12-18(16-30-25(23)27)22(15-29)21(20-9-5-4-6-17(20)14-28)13-24(31)32-10-11-33-19-7-2-1-3-8-19/h1-9,12,16,21-22H,10-11,13H2/t21-,22+/m1/s1
AXGDIRITNWDWMA-YADHBBJMSA-N
FC1=CC(=CN=C1F)[C@H](C#N)[C@H](CC(=O)OCCSC1=CC=CC=C1)C1=C(C=CC=C1)C#N
C25H19F2N3O2S
null
null
2-(phenylsulfanyl)ethyl (3S,4R)-4-cyano-3-(2-cyanophenyl)-4-(5,6-difluoropyridin-3-yl)butanoate
null
null
null
InChI=1S/C22H15ClF2N6O2/c23-14-7-6-11(19-15(24)9-16(25)20(26)29-19)8-13(14)22(33)28-18-10-17(21(27)32)30-31(18)12-4-2-1-3-5-12/h1-10H,(H2,26,29)(H2,27,32)(H,28,33)
AXGHUSJTGTXPAU-UHFFFAOYSA-N
C1=CC=C(C=C1)N2C(=CC(=N2)C(=O)N)NC(=O)C3=C(C=CC(=C3)C4=NC(=C(C=C4F)F)N)Cl
C22H15ClF2N6O2
C1=CC=C(C=C1)N2C(=CC(=N2)C(=O)N)NC(=O)C3=C(C=CC(=C3)C4=NC(=C(C=C4F)F)N)Cl
5-[[5-(6-amino-3,5-difluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-1-phenylpyrazole-3-carboxamide
5-[5-(6-amino-3,5-difluoropyridin-2-yl)-2-chlorobenzamido]-1-phenyl-1H-pyrazole-3-carboxamide
null
{"wo":1}
null
InChI=1S/C19H17FN4O2/c1-3-14-9-18(13(2)21-10-14)24-8-7-19(23-24)26-11-15-16(20)5-4-6-17(15)22-12-25/h4-10H,3,11H2,1-2H3
AXGJJIGUVMXPLU-UHFFFAOYSA-N
CCC1=CC(N2C=CC(OCC3=C(C=CC=C3F)N=C=O)=N2)=C(C)N=C1
C19H17FN4O2
null
null
5-ethyl-3-{3-[(2-fluoro-6-isocyanatophenyl)methoxy]-1H-pyrazol-1-yl}-2-methylpyridine
null
null
null
InChI=1S/C36H54N6O18/c1-28(2,3)55-22(43)34(40(49)50,23(44)56-29(4,5)6)19-37-20(35(41(51)52,24(45)57-30(7,8)9)25(46)58-31(10,11)12)39-21(38-19)36(42(53)54,26(47)59-32(13,14)15)27(48)60-33(16,17)18/h1-18H3
AXGJRLMOMZZVIH-UHFFFAOYSA-N
CC(C)(C)OC(=O)C(C1=NC(=NC(=N1)C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])(C(=O)OC(C)(C)C)[N+](=O)[O-]
C36H54N6O18
CC(C)(C)OC(=O)C(C1=NC(=NC(=N1)C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])(C(=O)OC(C)(C)C)[N+](=O)[O-]
ditert-butyl 2-[4,6-bis[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate
1,3-di-tert-butyl 2-{4,6-bis[1,3-bis(tert-butoxy)-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl}-2-nitropropanedioate
{"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0004105","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004117","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003609"],"directParent":"...
null
null
InChI=1S/C12H10N4O3S.Na/c17-20(18)19-16-15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10;/h1-9H,(H,17,18);
AXGLJYHWHVJEGL-UHFFFAOYSA-N
[Na].O[S](=O)ON=NC1=CC=C(C=C1)N=NC1=CC=CC=C1
C12H10N4NaO3S
null
null
({2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}oxy)sulfinic acid sodium
null
null
null
InChI=1S/C2H2.CHO.2CO.Fe.2H3P/c4*1-2;;;/h1-2H;1H;;;;2*1H3/q;-1;;;+2;;
AXGLVSQSDAZNJQ-UHFFFAOYSA-N
[PH3][Fe++]1([PH3])([CH-]=O)(C#[O])(C#[O])[CH]#[CH]1
C5H9FeO3P2
null
null
null
null
null
null
InChI=1S/C17H16BrFN4O3S/c1-3-22(16(24)11-7-13(19)10-20-9-11)15-17(27(25,26)4-2)23-6-5-12(18)8-14(23)21-15/h5-10H,3-4H2,1-2H3
AXGQPPFKJDHVDK-UHFFFAOYSA-N
CCN(C(=O)C1=CN=CC(F)=C1)C1=C(N2C=CC(Br)=CC2=N1)[S](=O)(=O)CC
C17H16BrFN4O3S
null
null
N-[7-bromo-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-N-ethyl-5-fluoropyridine-3-carboxamide
null
null
null
InChI=1S/C17H16F4N4O3S/c1-16(2,15(28)22-10-3-4-11(26)23-14(10)27)25-7-8(17(19,20)21)12(24-25)13-9(18)5-6-29-13/h5-7,10H,3-4H2,1-2H3,(H,22,28)(H,23,26,27)
AXGXLNWDXOKWOO-UHFFFAOYSA-N
CC(C)(N1C=C(C(=N1)C1=C(F)C=CS1)C(F)(F)F)C(=O)NC1CCC(=O)NC1=O
C17H16F4N4O3S
null
null
N-(2,6-dioxopiperidin-3-yl)-2-[3-(3-fluorothiophen-2-yl)-4-(trifluoromethyl)-1H-pyrazol-1-yl]-2-methylpropanamide
null
null
null
InChI=1S/C21H22O5/c1-5-12-8-10(2)9-14(25-4)15(12)17-19(23)16-13-6-7-21(26-13,11(3)22)18(16)20(17)24/h1,8-9,11,13,16,18,22,24H,6-7H2,2-4H3
AXGXSBGTTZTISD-UHFFFAOYSA-N
COC1=CC(C)=CC(C#C)=C1C1=C(O)C2C(C3CCC2(O3)C(C)O)C1=O
C21H22O5
COC1=CC(C)=CC(C#C)=C1C1=C(O)C2C(C3CCC2(O3)C(C)O)C1=O
null
4-(2-ethynyl-6-methoxy-4-methylphenyl)-5-hydroxy-7-(1-hydroxyethyl)-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C19H28NO.HI/c1-4-5-14-20(2,3)15-13-19(21)18-12-8-10-16-9-6-7-11-17(16)18;/h6-12,19,21H,4-5,13-15H2,1-3H3;1H/q+1;/p-1
AXGXYAQGWXPVQE-UHFFFAOYSA-M
CCCC[N+](C)(C)CCC(C1=CC=CC2=CC=CC=C21)O.[I-]
C19H28INO
CCCC[N+](C)(C)CCC(C1=CC=CC2=CC=CC=C21)O.[I-]
butyl-(3-hydroxy-3-naphthalen-1-ylpropyl)-dimethylazanium iodide
butyl[3-hydroxy-3-(naphthalen-1-yl)propyl]dimethylazanium iodide
null
null
null
InChI=1S/C26H35ClN2O6S/c1-4-22(29-36(3,31)32)26(30)28-23-8-6-5-7-21(23)18-9-14-24(25(17-18)33-2)35-16-15-34-20-12-10-19(27)11-13-20/h9-14,17,21-23,29H,4-8,15-16H2,1-3H3,(H,28,30)/t21-,22?,23+/m0/s1
AXGZFASDGOFYHA-QGKYCQKESA-N
CCC(N[S](C)(=O)=O)C(=O)N[C@@H]1CCCC[C@H]1C1=CC(OC)=C(OCCOC2=CC=C(Cl)C=C2)C=C1
C26H35ClN2O6S
null
null
N-[(1R,2S)-2-{4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl}cyclohexyl]-2-methanesulfonamidobutanamide
null
null
null
InChI=1S/C23H23FN2O4/c1-5-8-26-21(14-6-7-16(24)13(2)9-14)25-12-15(22(26)30)20(29)19-17(27)10-23(3,4)11-18(19)28/h5-7,9,12,27H,1,8,10-11H2,2-4H3
AXGZMIKHILMDKO-UHFFFAOYSA-N
CC1=C(F)C=CC(=C1)C1=NC=C(C(=O)C2=C(O)CC(C)(C)CC2=O)C(=O)N1CC=C
C23H23FN2O4
null
null
2-(4-fluoro-3-methylphenyl)-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-3-(prop-2-en-1-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C11H12F3N3OS3/c1-10(9(19)18-2,20-4-3-11(12,13)14)5-7-16-8(6-15)21-17-7/h3-5H2,1-2H3
AXHCXVCJKINKIJ-UHFFFAOYSA-N
COC(=S)C(C)(CC1=NSC(=N1)C#N)SCCC(F)(F)F
C11H12F3N3OS3
null
null
methyl 3-(5-cyano-1,2,4-thiadiazol-3-yl)-2-methyl-2-[(3,3,3-trifluoropropyl)sulfanyl]propanethioate
null
null
null
InChI=1S/C65H109N15O19/c1-11-35(6)51(62(95)70-39(10)54(87)72-43(25-26-49(83)84)57(90)77-47(33-81)61(94)76-46(65(98)99)30-40-21-15-14-16-22-40)78-58(91)42(24-18-20-28-67)73-56(89)41(23-17-19-27-66)74-63(96)52(36(7)12-2)80-64(97)53(37(8)13-3)79-60(93)45(31-50(85)86)75-55(88)38(9)69-59(92)44(29-34(4)5)71-48(82)32-68/h14-1...
AXHFDFDAPZUECN-WFWFQBQQSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CN)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C65H109N15O19
null
null
(4S)-4-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]propanamido]-3-carboxypropanamido]-3-methylpentanamido]-3-methylpentanamido]hexanamido]hexanamido]-3-methylpentanamido]propanamido]-4-{[(1S)-1-{[(1S)-1-carboxy-2-phenylethyl]car...
null
null
null
InChI=1S/C17H18ClFN2O2S2/c1-4-6-10(22)8-20-14(13(19)7-12(18)15(20)23)21-16(24)9(3)11(5-2)17(21)25/h7H,4-6,8H2,1-3H3
AXHJJLQRKFTWQD-UHFFFAOYSA-N
CCCC(=O)CN1C(=O)C(Cl)=CC(F)=C1N1C(=S)C(C)=C(CC)C1=S
C17H18ClFN2O2S2
null
null
3-chloro-6-(3-ethyl-4-methyl-2,5-disulfanylidene-2,5-dihydro-1H-pyrrol-1-yl)-5-fluoro-1-(2-oxopentyl)-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C17H16F3N3O5/c1-26-23-14(24)12-7-8-13(27-12)21-15(25)16(17(18,19)20)9-11(22-28-16)10-5-3-2-4-6-10/h2-7,13H,8-9H2,1H3,(H,21,25)(H,23,24)
AXHNDJRAUFZPGC-UHFFFAOYSA-N
CONC(=O)C1=CCC(NC(=O)C2(CC(=NO2)C2=CC=CC=C2)C(F)(F)F)O1
C17H16F3N3O5
null
null
N-[5-(methoxycarbamoyl)-2,3-dihydrofuran-2-yl]-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C36H39N5O3/c1-4-21-44-37-35(29-15-9-14-28(22-29)26-11-7-6-8-12-26)30-19-20-34(31(23-30)27-17-18-27)43-24-32-25(5-2)13-10-16-33(32)41-36(42)40(3)38-39-41/h1,9-10,13-16,19-20,22-23,26-27H,5-8,11-12,17-18,21,24H2,2-3H3
AXHNVSLNJHVWNS-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C(=NOCC#C)C1=CC(=CC=C1)C1CCCCC1)C1CC1
C36H39N5O3
null
null
1-[2-({4-[(3-cyclohexylphenyl)[(prop-2-yn-1-yloxy)imino]methyl]-2-cyclopropylphenoxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H14F6N6O2S/c1-28-35(33,34)18-17(29-16-9-13(27)4-5-32(16)18)15-3-2-14(30-31-15)10-6-11(19(21,22)23)8-12(7-10)20(24,25)26/h2-9,28H,27H2,1H3
AXHOOESDORZRJN-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(N=C2C=C(N)C=CN12)C1=CC=C(N=N1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C20H14F6N6O2S
null
null
7-amino-2-{6-[3,5-bis(trifluoromethyl)phenyl]pyridazin-3-yl}-N-methylimidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C28H40N6O5/c1-18(2)30-26-29-14-12-23(32-26)34(24(35)20-10-11-22-19(17-20)13-16-38-22)15-8-9-21(25(36)33(6)7)31-27(37)39-28(3,4)5/h10-12,14,17-18,21H,8-9,13,15-16H2,1-7H3,(H,31,37)(H,29,30,32)/t21-/m0/s1
AXHPKCWDOBSBHS-NRFANRHFSA-N
CC(C)NC1=NC=CC(=N1)N(CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)C)C(=O)C1=CC=C2OCCC2=C1
C28H40N6O5
CC(C)NC1=NC=CC(=N1)N(CCCC(NC(=O)OC(C)(C)C)C(=O)N(C)C)C(=O)C1=CC=C2OCCC2=C1
tert-butyl N-[(2S)-5-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]-1-(dimethylamino)-1-oxopentan-2-yl]carbamate
tert-butyl N-[(1S)-4-[1-(2,3-dihydro-1-benzofuran-5-yl)-N-{2-[(propan-2-yl)amino]pyrimidin-4-yl}formamido]-1-(dimethylcarbamoyl)butyl]carbamate
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0004189","CHEMONTID:0002458","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0001096","CHEMONTID:0003886","CHEMONTID:0002448","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0002452","CHEMONTID:0004...
null
null
InChI=1S/C19H25N5O5S/c1-3-6-24-19(28)23(7-10-30-9-5-13-4-8-29-12-13)18(27)15(21-24)16(25)14-11-20-22(2)17(14)26/h3,11,13,26H,1,4-10,12H2,2H3
AXHQPJRJCHRWOG-UHFFFAOYSA-N
CN1N=CC(C(=O)C2=NN(CC=C)C(=O)N(CCSCCC3CCOC3)C2=O)=C1O
C19H25N5O5S
null
null
6-(5-hydroxy-1-methyl-1H-pyrazole-4-carbonyl)-4-(2-{[2-(oxolan-3-yl)ethyl]sulfanyl}ethyl)-2-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
null
null
null
InChI=1S/C40H62N10O21S/c1-17(2)12-23(48-35(65)20(5-9-29(55)56)45-34(64)19(4-8-28(53)54)44-27(52)15-42-26(51)14-43-33(63)18(3)41)37(67)49-24(13-32(61)62)38(68)46-21(6-10-30(57)58)36(66)50-25(16-72)39(69)47-22(40(70)71)7-11-31(59)60/h17-25,72H,4-16,41H2,1-3H3,(H,42,51)(H,43,63)(H,44,52)(H,45,64)(H,46,68)(H,47,69)(H,48,65...
AXHRXUGLCIOOBE-PRQSBNOCSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)CNC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C40H62N10O21S
null
null
(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-aminopropanamido]acetamido}acetamido)-4-carboxybutanamido]-4-carboxybutanamido]-4-methylpentanamido]-3-carboxypropanamido]-4-carboxybutanamido]-3-sulfanylpropanamido]pentanedioic acid
null
null
null
InChI=1S/C21H20Cl2F3N3O2/c1-11-28-21(23)19(29(11)17-5-4-12(22)8-14(17)24)20(30)18-15(25)9-13(10-16(18)26)31-7-3-6-27-2/h4-5,8-10,20,27,30H,3,6-7H2,1-2H3
AXHSWAJARHNOIT-UHFFFAOYSA-N
CNCCCOC1=CC(F)=C(C(O)C2=C(Cl)N=C(C)N2C2=C(F)C=C(Cl)C=C2)C(F)=C1
C21H20Cl2F3N3O2
null
null
[4-chloro-1-(4-chloro-2-fluorophenyl)-2-methyl-1H-imidazol-5-yl]({2,6-difluoro-4-[3-(methylamino)propoxy]phenyl})methanol
null
null
null
InChI=1S/C23H19ClFN3O2S/c1-29-22-10-17(22)4-2-15-3-6-19(20(25)8-15)21(9-16-11-26-14-27-12-16)28-30-13-18-5-7-23(24)31-18/h3,5-8,11-12,14,17,22H,9-10,13H2,1H3
AXHXIKILAYEMMF-UHFFFAOYSA-N
COC1CC1C#CC1=CC(F)=C(C=C1)C(CC1=CN=CN=C1)=NOCC1=CC=C(Cl)S1
C23H19ClFN3O2S
null
null
[(5-chlorothiophen-2-yl)methoxy](1-{2-fluoro-4-[2-(2-methoxycyclopropyl)ethynyl]phenyl}-2-(pyrimidin-5-yl)ethylidene)amine
null
null
null
InChI=1S/C16H15N5/c1-10(2)19-16-15(12-6-4-11(3)5-7-12)20-13(8-17)14(9-18)21-16/h4-7,10H,1-3H3,(H,19,21)
AXHXUCUESZSVAC-UHFFFAOYSA-N
CC(C)NC1=NC(C#N)=C(N=C1C1=CC=C(C)C=C1)C#N
C16H15N5
null
null
5-(4-methylphenyl)-6-[(propan-2-yl)amino]pyrazine-2,3-dicarbonitrile
null
null
null
InChI=1S/C39H35N5O.C2H4O2/c40-22-11-23-43-27-34(38-39(45)41-35-19-10-18-32(37(35)42-38)30-16-8-3-9-17-30)33-24-31(20-21-36(33)43)44(25-28-12-4-1-5-13-28)26-29-14-6-2-7-15-29;1-2(3)4/h1-10,12-21,24,27H,11,22-23,25-26,40H2,(H,41,45);1H3,(H,3,4)
AXHYEKHUSFMXII-UHFFFAOYSA-N
CC(O)=O.NCCCN1C=C(C2=CC(=CC=C12)N(CC1=CC=CC=C1)CC1=CC=CC=C1)C1=NC2=C(C=CC=C2NC1=O)C1=CC=CC=C1
C41H39N5O3
CC(=O)O.C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C3=CC4=C(C=C3)N(C=C4C5=NC6=C(C=CC=C6NC5=O)C7=CC=CC=C7)CCCN
acetic acid;3-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-5-phenyl-1H-quinoxalin-2-one
3-[1-(3-aminopropyl)-5-(dibenzylamino)-1H-indol-3-yl]-5-phenyl-1,2-dihydroquinoxalin-2-one; acetic acid
null
{"wo":1}
null
InChI=1S/C16H13F3N6O/c1-24-7-22-13-10(24)5-12(23-15(13)21)25(2)14-9(17)3-8(6-20)4-11(14)26-16(18)19/h3-5,7,16H,1-2H3,(H2,21,23)
AXHYGQIDIPVOMD-UHFFFAOYSA-N
CN1C=NC2=C(N=C(C=C21)N(C)C3=C(C=C(C=C3F)C#N)OC(F)F)N
C16H13F3N6O
CN1C=NC2=C(N=C(C=C21)N(C)C3=C(C=C(C=C3F)C#N)OC(F)F)N
4-[(4-amino-1-methylimidazo[4,5-c]pyridin-6-yl)-methylamino]-3-(difluoromethoxy)-5-fluorobenzonitrile
4-({4-amino-1-methyl-1H-imidazo[4,5-c]pyridin-6-yl}(methyl)amino)-3-(difluoromethoxy)-5-fluorobenzonitrile
null
null
null
InChI=1S/C14H11ClFN5O3S/c1-21-7-9(13(16)20-21)11-12(10(15)3-4-17-11)24-14-18-5-8(6-19-14)25(2,22)23/h3-7H,1-2H3
AXIBERJFDMIALQ-UHFFFAOYSA-N
CN1C=C(C(F)=N1)C1=C(OC2=NC=C(C=N2)[S](C)(=O)=O)C(Cl)=CC=N1
C14H11ClFN5O3S
null
null
2-{[4-chloro-2-(3-fluoro-1-methyl-1H-pyrazol-4-yl)pyridin-3-yl]oxy}-5-methanesulfonylpyrimidine
null
null
null
InChI=1S/C25H30F3NOS2/c1-5-8-18(14-13-17(2)3)32-23(29-21-11-6-9-19(26)24(21)28)15-16-31-22-12-7-10-20(27)25(22)30-4/h6-7,9-12,15-18H,5,8,13-14H2,1-4H3/b16-15+,29-23?
AXICSDPGJUXGQF-YTCQNUOCSA-N
CCCC(CCC(C)C)SC(\C=C\SC1=C(OC)C(F)=CC=C1)=NC1=C(F)C(F)=CC=C1
C25H30F3NOS2
null
null
(2E)-N-(2,3-difluorophenyl)-3-[(3-fluoro-2-methoxyphenyl)sulfanyl]-1-[(7-methyloctan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C22H41B/c1-6-7-10-13-23(20-12-9-8-11-16(20)2)21-15-18-14-19(17(21)3)22(18,4)5/h16-21H,6-15H2,1-5H3/t16-,17+,18-,19+,20-,21+/m1/s1
AXICSYHLFGDXTL-WMDQAZIPSA-N
[H][C@@]12C[C@@]([H])([C@H](C)[C@H](C1)B(CCCCC)[C@@H]1CCCC[C@H]1C)C2(C)C
C22H41B
[H]C12CC([H])(C(C)C(C1)B(CCCCC)C1CCCCC1C)C2(C)C
null
[(1R,2R)-2-methylcyclohexyl](pentyl)[(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]borane
null
null
null
InChI=1S/C22H20Br2F5N5O6S2/c1-4-31(3)41(36,37)20-18(30-17-7-6-12(23)10-33(17)20)34-11-32(5-2)15-9-14(24)16(8-13(15)19(34)35)40-42(38,39)22(28,29)21(25,26)27/h6-10H,4-5,11H2,1-3H3
AXIHSKOUWKBLTA-UHFFFAOYSA-N
CCN(C)[S](=O)(=O)C1=C(N=C2C=CC(Br)=CN12)N1CN(CC)C2=CC(Br)=C(O[S](=O)(=O)C(F)(F)C(F)(F)F)C=C2C1=O
C22H20Br2F5N5O6S2
null
null
7-bromo-3-{6-bromo-3-[ethyl(methyl)sulfamoyl]imidazo[1,2-a]pyridin-2-yl}-1-ethyl-4-oxo-1,2,3,4-tetrahydroquinazolin-6-yl 1,1,2,2,2-pentafluoroethane-1-sulfonate
null
null
null
InChI=1S/C39H27BrN2/c1-39(2)33-12-6-3-9-27(33)28-18-16-25(22-34(28)39)42-37-20-15-24(40)21-32(37)31-19-17-26(23-38(31)42)41-35-13-7-4-10-29(35)30-11-5-8-14-36(30)41/h3-23H,1-2H3
AXIHUTDWSXWICJ-UHFFFAOYSA-N
CC1(C2=CC=CC=C2C3=C1C=C(C=C3)N4C5=C(C=C(C=C5)Br)C6=C4C=C(C=C6)N7C8=CC=CC=C8C9=CC=CC=C97)C
C39H27BrN2
CC1(C2=CC=CC=C2C3=C1C=C(C=C3)N4C5=C(C=C(C=C5)Br)C6=C4C=C(C=C6)N7C8=CC=CC=C8C9=CC=CC=C97)C
6-bromo-2-carbazol-9-yl-9-(9,9-dimethylfluoren-2-yl)carbazole
6-bromo-9-(9,9-dimethyl-9H-fluoren-2-yl)-9H-2,9'-bicarbazole
null
null
null
InChI=1S/C24H23ClF2N4O2S3/c1-5-34-22-14(3)10-21(35-22)15-9-13(2)19(11-17(15)25)33-12-16-18(31-24(32)30(4)28-29-31)7-6-8-20(16)36-23(26)27/h6-11,23H,5,12H2,1-4H3
AXIJNUOGFHDGRV-UHFFFAOYSA-N
CCSC1=C(C)C=C(S1)C1=CC(C)=C(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)C=C1Cl
C24H23ClF2N4O2S3
null
null
1-[2-({5-chloro-4-[5-(ethylsulfanyl)-4-methylthiophen-2-yl]-2-methylphenoxy}methyl)-3-[(difluoromethyl)sulfanyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H17NO2/c16-14(15-9-11-17-12-10-15)8-4-7-13-5-2-1-3-6-13/h1-6,8H,7,9-12H2/b8-4+
AXIJZCMNUUXJSX-XBXARRHUSA-N
C1COCCN1C(=O)/C=C/CC2=CC=CC=C2
C14H17NO2
C1COCCN1C(=O)C=CCC2=CC=CC=C2
(E)-1-morpholin-4-yl-4-phenylbut-2-en-1-one
(2E)-1-(morpholin-4-yl)-4-phenylbut-2-en-1-one
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0001664","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000392","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"wo":1}
null
InChI=1S/C32H63NO9/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-25(41-27(35)21-19-16-8-6-4-2)28(36)24(33)23-40-32-31(39)30(38)29(37)26(22-34)42-32/h24-26,28-32,34,36-39H,3-23,33H2,1-2H3/t24-,25+,26+,28-,29-,30-,31+,32-/m0/s1
AXIKAJXLMZRRGY-YFWOXBOYSA-N
CCCCCCCCCCCCCC[C@@H](OC(=O)CCCCCCC)[C@@H](O)[C@@H](N)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
C32H63NO9
null
null
(2S,3S,4R)-2-amino-3-hydroxy-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-4-yl octanoate
null
null
null
InChI=1S/C26H19F4N3O2/c27-22-7-3-1-5-19(22)16-9-10-24(35-26(28,29)30)21(14-16)25(34)33-18(11-12-31)13-17-15-32-23-8-4-2-6-20(17)23/h1-10,14-15,18,32H,11,13H2,(H,33,34)
AXILCODSURMEAS-UHFFFAOYSA-N
C1=CC=C2C(=C1)C(=CN2)CC(CC#N)NC(=O)C3=C(C=CC(=C3)C4=CC=CC=C4F)OC(F)(F)F
C26H19F4N3O2
C1=CC=C2C(=C1)C(=CN2)CC(CC#N)NC(=O)C3=C(C=CC(=C3)C4=CC=CC=C4F)OC(F)(F)F
N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-(2-fluorophenyl)-2-(trifluoromethoxy)benzamide
N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2'-fluoro-4-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004815","CHEMONTID:0004196","CHEMONTID:0000321","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0001100","CHEMONTID:0002257","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0004160","CHEMONTID:0001663","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:000...
{"wo":2,"us":1}
null
InChI=1S/C12H18NO.BrH/c1-10-5-7-11(8-6-10)12(14)9-13(2,3)4;/h5-8H,9H2,1-4H3;1H/q+1;/p-1
AXINEDZPBJHCEW-UHFFFAOYSA-M
[Br-].CC1=CC=C(C=C1)C(=O)C[N+](C)(C)C
C12H18BrNO
null
null
trimethyl[2-(4-methylphenyl)-2-oxoethyl]azanium bromide
null
null
null
InChI=1S/C20H16F3NO5/c1-28-14-11-7-6-10-13(14)24-16(12-8-4-3-5-9-12)15(17(25)29-2)19(27,18(24)26)20(21,22)23/h3-11,27H,1-2H3
AXINWHFHYTVTSX-UHFFFAOYSA-N
COC(=O)C1=C(N(C(=O)C1(O)C(F)(F)F)C1=C(OC)C=CC=C1)C1=CC=CC=C1
C20H16F3NO5
null
null
methyl 4-hydroxy-1-(2-methoxyphenyl)-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
null
null
null
InChI=1S/C41H69N11O15S/c1-20(2)17-27(46-31(56)18-45-34(59)22-7-6-15-44-22)39(64)49-24(9-12-30(43)55)36(61)50-26(14-16-68-5)38(63)47-23(8-11-29(42)54)35(60)48-25(10-13-32(57)58)37(62)51-28(19-53)40(65)52-33(21(3)4)41(66)67/h20-28,33,44,53H,6-19H2,1-5H3,(H2,42,54)(H2,43,55)(H,45,59)(H,46,56)(H,47,63)(H,48,60)(H,49,64)(H,...
AXIOYHWTOSPQQT-GOPKMFHHSA-N
CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(O)=O
C41H69N11O15S
null
null
(4S)-4-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-4-methyl-2-(2-{[(2S)-pyrrolidin-2-yl]formamido}acetamido)pentanamido]butanamido]-4-(methylsulfanyl)butanamido]butanamido]-4-{[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C8H10O2.Na/c1-6-3-4-7(9)5-8(6)10-2;/h3-5,9H,1-2H3;
AXISXQYYLCEGRZ-UHFFFAOYSA-N
[Na].COC1=C(C)C=CC(O)=C1
C8H10NaO2
null
null
3-methoxy-4-methylphenol sodium
null
null
null
InChI=1S/C24H35NO3/c1-4-16-27-24(26)28-23-19(5-2)21(15-12-17-10-8-7-9-11-17)25-22(18-13-14-18)20(23)6-3/h12,15,17-18H,4-11,13-14,16H2,1-3H3/b15-12-
AXIUKDBCOICOIA-QINSGFPZSA-N
CCCOC(=O)OC1=C(CC)C(\C=C/C2CCCCC2)=NC(C2CC2)=C1CC
C24H35NO3
null
null
2-[(Z)-2-cyclohexylethenyl]-6-cyclopropyl-3,5-diethylpyridin-4-yl propyl carbonate
null
null
null
InChI=1S/C37H41ClN4O8/c1-36(2,3)50-35(44)47-22-46-34(43)24-8-10-28-29(18-24)42(20-26-14-17-45-26)32(40-28)21-41-15-12-23(13-16-41)27-6-5-7-30-33(27)49-37(4,48-30)31-11-9-25(38)19-39-31/h5-11,18-19,23,26H,12-17,20-22H2,1-4H3/t26-,37-/m0/s1/i4D3
AXIYANQXEXVQSW-LQNKWWEISA-N
[2H]C([2H])([2H])[C@@]1(OC2=CC=CC(C3CCN(CC4=NC5=CC=C(C=C5N4C[C@@H]4CCO4)C(=O)OCOC(=O)OC(C)(C)C)CC3)=C2O1)C1=CC=C(Cl)C=N1
C37H41ClN4O8
[2H]C([2H])([2H])C1(OC2=CC=CC(C3CCN(CC4=NC5=CC=C(C=C5N4CC4CCO4)C(=O)OCOC(=O)OC(C)(C)C)CC3)=C2O1)C1=CC=C(Cl)C=N1
null
{[(tert-butoxy)carbonyl]oxy}methyl 2-({4-[(2S)-2-(5-chloropyridin-2-yl)-2-(²H₃)methyl-2H-1,3-benzodioxol-4-yl]piperidin-1-yl}methyl)-1-{[(2S)-oxetan-2-yl]methyl}-1H-1,3-benzodiazole-6-carboxylate
null
null
null
InChI=1S/C17H18F6N6O3.ClH/c1-28-5-6-29(2)12-8(16(18,19)20)7-9(24)11(25-12)13-26-27-14(32-13)15(31,17(21,22)23)4-3-10(28)30;/h7,31H,3-6,24H2,1-2H3;1H/t15-;/m1./s1
AXIZOCQYNFKWBM-XFULWGLBSA-N
Cl.CN1CCN(C)C(=O)CC[C@@](O)(C2=NN=C(O2)C2=C(N)C=C(C1=N2)C(F)(F)F)C(F)(F)F
C17H19ClF6N6O3
null
null
(6R)-17-amino-6-hydroxy-10,13-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,10,13,18-pentaazatricyclo[12.3.1.1²,⁵]nonadeca-1(17),2,4,14(18),15-pentaen-9-one hydrochloride
null
null
null
InChI=1S/C25H27N3O4/c1-16(22(29)18-10-5-3-6-11-18)26-24(31)20-14-9-15-21(28-20)25(32)27-17(2)23(30)19-12-7-4-8-13-19/h3-17,22-23,29-30H,1-2H3,(H,26,31)(H,27,32)/t16-,17-,22-,23-/m0/s1
AXJBIYREHDXFRU-DODAUVCRSA-N
C[C@H](NC(=O)C1=CC=CC(=N1)C(=O)N[C@@H](C)[C@H](O)C1=CC=CC=C1)[C@H](O)C1=CC=CC=C1
C25H27N3O4
CC(NC(=O)C1=CC=CC(=N1)C(=O)NC(C)C(O)C1=CC=CC=C1)C(O)C1=CC=CC=C1
null
N2,N6-bis[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyridine-2,6-dicarboxamide
null
null
null
InChI=1S/C21H35NO3/c1-7-10-11-12-15(4)13-14-18-19(8-2)22-17(6)16(5)20(18)25-21(23)24-9-3/h15H,7-14H2,1-6H3
AXJBSJFJUQOLQR-UHFFFAOYSA-N
CCCCCC(C)CCC1=C(CC)N=C(C)C(C)=C1OC(=O)OCC
C21H35NO3
null
null
ethyl 2-ethyl-5,6-dimethyl-3-(3-methyloctyl)pyridin-4-yl carbonate
null
null
null
InChI=1S/C20H20N2O7/c23-19-12-18(13-21(19)10-11-27-14-15-4-2-1-3-5-15)29-20(24)28-17-8-6-16(7-9-17)22(25)26/h1-9,18H,10-14H2/t18-/m1/s1
AXJDLFSOIFGGPZ-GOSISDBHSA-N
C1[C@H](CN(C1=O)CCOCC2=CC=CC=C2)OC(=O)OC3=CC=C(C=C3)[N+](=O)[O-]
C20H20N2O7
C1C(CN(C1=O)CCOCC2=CC=CC=C2)OC(=O)OC3=CC=C(C=C3)[N+](=O)[O-]
(4-nitrophenyl) [(3R)-5-oxo-1-(2-phenylmethoxyethyl)pyrrolidin-3-yl] carbonate
(3R)-1-[2-(benzyloxy)ethyl]-5-oxopyrrolidin-3-yl 4-nitrophenyl carbonate
null
null
null
InChI=1S/C14H19NO10/c1-7(16)24-6-8-5-9(15(19)20)10(14(23-4)25-8)11(12(17)21-2)13(18)22-3/h5,8,10-11,14H,6H2,1-4H3/t8-,10+,14-/m0/s1
AXJFUHOEAYOION-HNXYLICVSA-N
CO[C@H]1O[C@H](COC(C)=O)C=C([C@@H]1C(C(=O)OC)C(=O)OC)[N](=O)=O
C14H19NO10
COC1OC(COC(C)=O)C=C(C1C(C(=O)OC)C(=O)OC)N(=O)=O
null
1,3-dimethyl 2-[(2S,3S,6S)-6-[(acetyloxy)methyl]-2-methoxy-4-nitro-3,6-dihydro-2H-pyran-3-yl]propanedioate
null
null
null
InChI=1S/C16H9F2N5O/c17-15(18)11-8-22-16(23-9-11)24-13-2-1-5-20-14(13)10-3-4-12(6-19)21-7-10/h1-5,7-9,15H
AXJIKIDBQKJZEM-UHFFFAOYSA-N
FC(F)C1=CN=C(OC2=C(N=CC=C2)C2=CN=C(C=C2)C#N)N=C1
C16H9F2N5O
null
null
3-{[5-(difluoromethyl)pyrimidin-2-yl]oxy}-[2,3'-bipyridine]-6'-carbonitrile
null
null
null
InChI=1S/C12H8N2.C11H11N2.C6H5.C5H12.Ni/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-8-7-9(2)13-11(8)10-5-3-4-6-12-10;1-2-4-6-5-3-1;1-3-5-4-2;/h1-8H;3-7H,1-2H3;1-5H;3-5H2,1-2H3;/q;2*-1;;+2
AXJJAESFGFOJBD-UHFFFAOYSA-N
CCCCC.CC1=CC(C)=C2[N-]1[Ni++]1([C-]3=CC=CC=C3)([N]3=CC=CC=C23)[N]2=CC=CC3=C2C2=C(C=CC=[N]12)C=C3 |c:8,15,17,22,30,32,37,43,t:5,13,20,24,28,35,39,(2.64,.77,;3.98,,;5.31,.77,;6.64,,;7.98,.77,;7.83,5.94,;6.42,5.31,;6.1,3.8,;4.57,3.64,;3.8,2.31,;3.94,5.05,;5.09,6.08,;4.46,7.49,;7.54,7.49,;8.31,8.82,;9.85,8.82,;10.62,7.49,;...
C34H36N4Ni
null
null
null
null
null
null
InChI=1S/C18H8F9I2N3O2/c1-7-2-3-8(4-9(7)15(19,20)16(21,22)17(23,24)18(25,26)27)13-31-32(14(33)34-13)12-10(28)5-30-6-11(12)29/h2-6H,1H3
AXJJHBQGFTUARB-UHFFFAOYSA-N
CC1=CC=C(C=C1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=NN(C(=O)O1)C1=C(I)C=NC=C1I
C18H8F9I2N3O2
null
null
3-(3,5-diiodopyridin-4-yl)-5-[4-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-2,3-dihydro-1,3,4-oxadiazol-2-one
null
null
null
InChI=1S/C15H12F3N5O/c1-8-3-11(24-15-20-5-9(6-21-15)14(17)18)12(19-4-8)13-10(16)7-22-23(13)2/h3-7,14H,1-2H3
AXJMNVNFSFBNFD-UHFFFAOYSA-N
CN1N=CC(F)=C1C1=C(OC2=NC=C(C=N2)C(F)F)C=C(C)C=N1
C15H12F3N5O
null
null
5-(difluoromethyl)-2-{[2-(4-fluoro-1-methyl-1H-pyrazol-5-yl)-5-methylpyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C27H36N4O5/c1-2-3-13-30(14-11-28)25(32)17-31-16-21(19-7-10-23-24(15-19)36-18-35-23)26(27(33)34)22(31)9-8-20-6-4-5-12-29-20/h4-7,10,12,15,21-22,26H,2-3,8-9,11,13-14,16-18,28H2,1H3,(H,33,34)/t21-,22+,26-/m1/s1
AXJNHOYHQZHTHF-TVZXLZGTSA-N
CCCCN(CCN)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCC2=CC=CC=N2)C(=O)O)C3=CC4=C(C=C3)OCO4
C27H36N4O5
CCCCN(CCN)C(=O)CN1CC(C(C1CCC2=CC=CC=N2)C(=O)O)C3=CC4=C(C=C3)OCO4
(2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
(2S,3R,4S)-1-{[(2-aminoethyl)(butyl)carbamoyl]methyl}-4-(2H-1,3-benzodioxol-5-yl)-2-[2-(pyridin-2-yl)ethyl]pyrrolidine-3-carboxylic acid
{"intermediateNodes":["CHEMONTID:0000347"],"alternativeParents":["CHEMONTID:0000296","CHEMONTID:0002416","CHEMONTID:0003899","CHEMONTID:0000089","CHEMONTID:0002448","CHEMONTID:0003449","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004176","CHEMONTID:0001656","CHEMONTID:0004140","CHEMONTID:0004...
{"us":2}
null