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chemical-structure

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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/C29H39F2N2O3P/c1-4-17-33-26-16-13-22(18-25(26)29(3,5-2)19-27(33)34)32-37(35,24-9-7-6-8-10-24)20-21-11-14-23(15-12-21)36-28(30)31/h11-16,18,24,28H,4-10,17,19-20H2,1-3H3,(H,32,35)
AJUNGQZKLBCOEX-UHFFFAOYSA-N
CCCN1C(=O)CC(C)(CC)C2=CC(N[P](=O)(CC3=CC=C(OC(F)F)C=C3)C3CCCCC3)=CC=C12
C29H39F2N2O3P
null
null
6-{[cyclohexyl({[4-(difluoromethoxy)phenyl]methyl})phosphoryl]amino}-4-ethyl-4-methyl-1-propyl-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C31H29N3O4S/c1-2-38-15-7-14-34-30(23-9-6-8-20(16-23)18-32)33-19-25(31(34)37)28(36)26-27(35)21-12-13-22(17-21)29(26)39-24-10-4-3-5-11-24/h3-6,8-11,16,19,21-22H,2,7,12-15,17H2,1H3
AJURQQMBMRYYLV-UHFFFAOYSA-N
CCOCCCN1C(=O)C(=CN=C1C1=CC(=CC=C1)C#N)C(=O)C1=C(SC2=CC=CC=C2)C2CCC(C2)C1=O
C31H29N3O4S
null
null
3-[1-(3-ethoxypropyl)-6-oxo-5-[4-oxo-2-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-1,6-dihydropyrimidin-2-yl]benzonitrile
null
null
null
InChI=1S/C19H21N5O3/c1-10(2)17-21-9-14(16(25)15-12(4)22-23(5)19(15)27)18(26)24(17)13-7-6-11(3)20-8-13/h6-10,27H,1-5H3
AJUZGDXGCJTOOF-UHFFFAOYSA-N
CC(C)C1=NC=C(C(=O)C2=C(O)N(C)N=C2C)C(=O)N1C1=CN=C(C)C=C1
C19H21N5O3
null
null
5-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-3-(6-methylpyridin-3-yl)-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C89H133N19O22/c1-48(2)39-62(79(119)96-60(30-19-21-37-91)78(118)102-67(45-73(113)114)84(124)105-68(89(129)130)41-50(5)6)100-80(120)63(40-49(3)4)99-77(117)59(29-18-20-36-90)97-81(121)64(42-53-23-12-10-13-24-53)101-85(125)69(47-109)106-82(122)65(43-54-25-14-11-15-26-54)103-86(126)70-31-22-38-108(70)88(128)61(33-3...
AJVCDECUYOHHSR-RQIVZSCVSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(O)=O
C89H133N19O22
null
null
(4S)-5-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-2-carboxy-1-{[(1S)-1-carboxy-3-methylbutyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-phenylethyl]...
null
null
null
InChI=1S/C12H16O2/c1-11(6-5-9-13)14-10-12-7-3-2-4-8-12/h2-8,11,13H,9-10H2,1H3/b6-5-/t11-/m0/s1
AJVCHDBBLSJHBP-GZTOBOFZSA-N
C[C@@H](/C=C\CO)OCC1=CC=CC=C1
C12H16O2
CC(C=CCO)OCC1=CC=CC=C1
(Z,4S)-4-phenylmethoxypent-2-en-1-ol
(2Z,4S)-4-(benzyloxy)pent-2-en-1-ol
null
null
null
InChI=1S/C27H17BrF3N5O/c28-25-19(16-14-33-36(15-16)18-5-2-1-3-6-18)9-11-22(34-25)21-13-17(29)8-10-23(21)35-27(37)24-20(26(30)31)7-4-12-32-24/h1-15,26H,(H,35,37)
AJVFOMKTKDMKOO-UHFFFAOYSA-N
FC(F)C1=C(N=CC=C1)C(=O)NC1=C(C=C(F)C=C1)C1=CC=C(C2=CN(N=C2)C2=CC=CC=C2)C(Br)=N1
C27H17BrF3N5O
null
null
N-{2-[6-bromo-5-(1-phenyl-1H-pyrazol-4-yl)pyridin-2-yl]-4-fluorophenyl}-3-(difluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C40H24O/c1-3-12-25(13-4-1)28-22-23-33-34(24-27-16-11-21-35-37(27)39(33)40(28)41-35)38-31-19-9-7-17-29(31)36(26-14-5-2-6-15-26)30-18-8-10-20-32(30)38/h1-24H
AJVNHBZJSPHGRK-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=C3C4=C5C(=CC(=C4C=C2)C6=C7C=CC=CC7=C(C8=CC=CC=C86)C9=CC=CC=C9)C=CC=C5O3
C40H24O
C1=CC=C(C=C1)C2=C3C4=C5C(=CC(=C4C=C2)C6=C7C=CC=CC7=C(C8=CC=CC=C86)C9=CC=CC=C9)C=CC=C5O3
2-phenyl-6-(10-phenylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
2-phenyl-6-(10-phenylanthracen-9-yl)-15-oxatetracyclo[10.2.1.0⁵,¹⁴.0⁸,¹³]pentadeca-1,3,5,7,9,11,13-heptaene
null
null
null
InChI=1S/C17H22N2O3/c1-12(2)11-18-16(20)19-13(3)15(22-17(19)21)10-9-14-7-5-4-6-8-14/h4-10,12-13,15H,11H2,1-3H3,(H,18,20)
AJVPJDZIHJFBQN-UHFFFAOYSA-N
CC(C)CNC(=O)N1C(C)C(OC1=O)C=CC1=CC=CC=C1
C17H22N2O3
null
null
4-methyl-N-(2-methylpropyl)-2-oxo-5-(2-phenylethenyl)-1,3-oxazolidine-3-carboxamide
null
null
null
InChI=1S/C29H33FO5/c1-17-11-22(20-3-5-23(30)6-4-20)12-18(2)28(17)29-24(31)13-19(14-25(29)32)15-27-34-16-26(35-27)21-7-9-33-10-8-21/h3-6,11-12,19,21,26-27,31H,7-10,13-16H2,1-2H3
AJVQUGLIEXRMOO-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1C1=C(O)CC(CC2OCC(O2)C2CCOCC2)CC1=O)C1=CC=C(F)C=C1
C29H33FO5
null
null
2-{4'-fluoro-3,5-dimethyl-[1,1'-biphenyl]-4-yl}-3-hydroxy-5-{[4-(oxan-4-yl)-1,3-dioxolan-2-yl]methyl}cyclohex-2-en-1-one
null
null
null
InChI=1S/C17H19NO3/c1-12-11-17(16(20)21-2)9-5-6-10-18(17)15(19)14-8-4-3-7-13(12)14/h3-4,7-8H,1,5-6,9-11H2,2H3
AJVUPAIJGOBXEV-UHFFFAOYSA-N
COC(=O)C12CCCCN1C(=O)C1=CC=CC=C1C(=C)C2
C17H19NO3
null
null
methyl 9-methylidene-2-oxo-1-azatricyclo[9.4.0.0³,⁸]pentadeca-3,5,7-triene-11-carboxylate
null
null
null
InChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6,9H,1-2H3
AJVXVYTVAAWZAP-UHFFFAOYSA-N
CC1(C2C(=NC1=O)C3=CC=CC=C3C(=O)C2=O)C
C14H11NO3
CC1(C)C(=O)N=C2c3ccccc3C(=O)C(=O)C21
3,3-dimethyl-3aH-benzo[g]indole-2,4,5-trione
3,3-dimethyl-2H,3H,3aH,4H,5H-benzo[g]indole-2,4,5-trione
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{"wo":1,"us":2}
null
InChI=1S/C17H14Br2N4O2/c18-12-5-10(6-13(19)8-12)7-15(24)21-14-3-1-11(2-4-14)17-20-9-16(25)22-23-17/h1-6,8H,7,9H2,(H,20,23)(H,21,24)(H,22,25)
AJVZJXRMZQZUAL-UHFFFAOYSA-N
C1C(=O)NNC(=N1)C2=CC=C(C=C2)NC(=O)CC3=CC(=CC(=C3)Br)Br
C17H14Br2N4O2
C1C(=O)NNC(=N1)C2=CC=C(C=C2)NC(=O)CC3=CC(=CC(=C3)Br)Br
2-(3,5-dibromophenyl)-N-[4-(6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)phenyl]acetamide
2-(3,5-dibromophenyl)-N-[4-(6-oxo-1,4,5,6-tetrahydro-1,2,4-triazin-3-yl)phenyl]acetamide
null
null
null
InChI=1S/C26H27NO2S/c1-21-14-17-25(18-15-21)30(28,29)27-20-8-13-24(27)16-19-26(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-12,14-15,17-19,24H,8,13,16,20H2,1H3/t24-/m0/s1
AJWCPRUPVQFKRN-DEOSSOPVSA-N
CC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@H]2CC=C(C3=CC=CC=C3)C4=CC=CC=C4
C26H27NO2S
CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2CC=C(C3=CC=CC=C3)C4=CC=CC=C4
(2S)-2-(3,3-diphenylprop-2-enyl)-1-(4-methylphenyl)sulfonylpyrrolidine
(2S)-2-(3,3-diphenylprop-2-en-1-yl)-1-(4-methylbenzenesulfonyl)pyrrolidine
{"alternativeParents":["CHEMONTID:0004518","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0000037","CHEMONTID:0001585","CHEMONTID:0001157","CHEMONTID:0000218","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000369","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C53H35BN2O2Si/c1-3-16-37(17-4-1)59(38-18-5-2-6-19-38,40-34-50-53-51(35-40)58-49-28-14-10-23-44(49)54(53)43-22-9-13-27-48(43)57-50)39-32-30-36(31-33-39)45-24-15-29-52(55-45)56-46-25-11-7-20-41(46)42-21-8-12-26-47(42)56/h1-35H
AJWGLPRBKIVZKT-UHFFFAOYSA-N
O1C2=CC=CC=C2B2C3=CC=CC=C3OC3=C2C1=CC(=C3)[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC(=N1)N1C2=CC=CC=C2C2=CC=CC=C12
C53H35BN2O2Si
O1C2=CC=CC=C2B2C3=CC=CC=C3OC3=C2C1=CC(=C3)[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC(=N1)N1C2=CC=CC=C2C2=CC=CC=C12
null
9-{6-[4-({8,14-dioxa-1-borapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁵,²⁰]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl}diphenylsilyl)phenyl]pyridin-2-yl}-9H-carbazole
null
null
null
InChI=1S/C22H33NO2Si/c1-15-8-9-16-13-20-17(12-19(16)21(24)10-15)11-18(23(20)5)14-25-26(6,7)22(2,3)4/h11-13,15H,8-10,14H2,1-7H3
AJWJDDGUCYCDFE-UHFFFAOYSA-N
CC1CCC2=C(C=C3C=C(N(C3=C2)C)CO[Si](C)(C)C(C)(C)C)C(=O)C1
C22H33NO2Si
CC1CCC2=C(C=C3C=C(N(C3=C2)C)CO[Si](C)(C)C(C)(C)C)C(=O)C1
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,7-dimethyl-6,7,8,9-tetrahydrocyclohepta[f]indol-5-one
2-{[(tert-butyldimethylsilyl)oxy]methyl}-1,7-dimethyl-1H,5H,6H,7H,8H,9H-cyclohepta[f]indol-5-one
null
null
null
InChI=1S/C18H16F2N2O4/c1-2-18(17(25)21-14-4-3-10(7-14)16(23)24)9-15(22-26-18)11-5-12(19)8-13(20)6-11/h2-3,5-6,8,14H,1,4,7,9H2,(H,21,25)(H,23,24)/t14-,18?/m0/s1
AJWKRSHWRYMRLW-PIVQAISJSA-N
OC(=O)C1=CC[C@@H](C1)NC(=O)C1(CC(=NO1)C1=CC(F)=CC(F)=C1)C=C
C18H16F2N2O4
null
null
(4S)-4-[3-(3,5-difluorophenyl)-5-ethenyl-4,5-dihydro-1,2-oxazole-5-amido]cyclopent-1-ene-1-carboxylic acid
null
null
null
InChI=1S/C27H34N2O5/c1-8-11-17-12-13-18-16-19(32-7)14-15-20(18)22(17)23-24(33-26(31)34-27(4,5)6)21(9-2)28-29(10-3)25(23)30/h12-16H,8-11H2,1-7H3
AJWLREZIEOLURX-UHFFFAOYSA-N
CCCC1=C(C2=C(C=C1)C=C(OC)C=C2)C1=C(OC(=O)OC(C)(C)C)C(CC)=NN(CC)C1=O
C27H34N2O5
CCCC1=C(C2=C(C=C1)C=C(OC)C=C2)C1=C(OC(=O)OC(C)(C)C)C(CC)=NN(CC)C1=O
null
tert-butyl 1,3-diethyl-5-(6-methoxy-2-propylnaphthalen-1-yl)-6-oxo-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C23H23N9OS/c1-31-8-7-26-22(31)13-3-5-15(6-4-13)28-23(33)19-11-20(34-2)30-32(19)18-10-16-14(9-17(18)24)12-27-29-21(16)25/h3-6,9-12H,7-8,24H2,1-2H3,(H2,25,29)(H,28,33)
AJWNUCLEOJJDTQ-UHFFFAOYSA-N
CSC1=NN(C(=C1)C(=O)NC1=CC=C(C=C1)C1=NCCN1C)C1=CC2=C(C=NN=C2N)C=C1N
C23H23N9OS
null
null
1-(4,7-diaminophthalazin-6-yl)-N-[4-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-(methylsulfanyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C12H13ClN2O3/c1-2-18-11(16)12(8-14,15-17)10(13)9-6-4-3-5-7-9/h3-7,10,15,17H,2H2,1H3
AJWPHFXHCGIQMK-UHFFFAOYSA-N
CCOC(=O)C(C#N)(C(C1=CC=CC=C1)Cl)NO
C12H13ClN2O3
CCOC(=O)C(C#N)(C(C1=CC=CC=C1)Cl)NO
ethyl 3-chloro-2-cyano-2-(hydroxyamino)-3-phenylpropanoate
ethyl 3-chloro-2-cyano-2-(N-hydroxyamino)-3-phenylpropanoate
{"alternativeParents":["CHEMONTID:0000324","CHEMONTID:0002279","CHEMONTID:0001238","CHEMONTID:0000362","CHEMONTID:0000158","CHEMONTID:0001137","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001026"],"directParent":"CHEMONTID:0000060","intermediateNodes":["CHEMONTID:0000347"]...
null
null
InChI=1S/C20H20FN7O2/c1-4-14-6-5-7-18(28-20(29)26(3)24-25-28)15(14)12-30-19-11-22-17(10-13(19)2)16-8-9-27(21)23-16/h5-11H,4,12H2,1-3H3
AJWYRYFGMCMPTF-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CN=C(C=C1C)C1=NN(F)C=C1
C20H20FN7O2
null
null
1-[3-ethyl-2-({[6-(1-fluoro-1H-pyrazol-3-yl)-4-methylpyridin-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C46H46O11/c1-49-45-42(56-44(48)36-25-15-6-16-26-36)40(38(54-45)31-53-43(47)35-23-13-5-14-24-35)57-46-41(52-29-34-21-11-4-12-22-34)39(51-28-33-19-9-3-10-20-33)37(55-46)30-50-27-32-17-7-2-8-18-32/h2-26,37-42,45-46H,27-31H2,1H3/t37-,38-,39+,40-,41-,42+,45+,46-/m1/s1
AJXDJZDKAPACGQ-GTTFRZNZSA-N
CO[C@H]1O[C@H](COC(=O)C2=CC=CC=C2)[C@@H](O[C@H]2O[C@H](COCC3=CC=CC=C3)[C@H](OCC3=CC=CC=C3)[C@H]2OCC2=CC=CC=C2)[C@@H]1OC(=O)C1=CC=CC=C1
C46H46O11
null
null
[(2R,3R,4S,5S)-4-(benzoyloxy)-3-{[(2R,3R,4S,5R)-3,4-bis(benzyloxy)-5-[(benzyloxy)methyl]oxolan-2-yl]oxy}-5-methoxyoxolan-2-yl]methyl benzoate
null
null
null
InChI=1S/C28H20O3/c1-18-14-15-19-8-2-4-10-21(19)26(18)27-22-11-5-3-9-20(22)16-17-25(27)31-24-13-7-6-12-23(24)28(29)30/h2-17H,1H3,(H,29,30)
AJXFHTHIIAZQAY-UHFFFAOYSA-N
CC1=C(C2=C(C=CC=C2)C=C1)C1=C(OC2=C(C=CC=C2)C(O)=O)C=CC2=C1C=CC=C2
C28H20O3
null
null
2-({2'-methyl-[1,1'-binaphthalen]-2-yl}oxy)benzoic acid
null
null
null
InChI=1S/C26H18O4.2C8H8O/c27-17-9-15(10-18(28)13-17)25-21-5-1-2-6-22(21)26(24-8-4-3-7-23(24)25)16-11-19(29)14-20(30)12-16;2*1-7(9)8-5-3-2-4-6-8/h1-14,27-30H;2*2-6H,1H3
AJXFHULUZOULKA-UHFFFAOYSA-N
CC(=O)C1=CC=CC=C1.CC(=O)C1=CC=CC=C1.OC1=CC(=CC(O)=C1)C1=C2C=CC=CC2=C(C2=CC(O)=CC(O)=C2)C2=C1C=CC=C2
C42H34O6
null
null
bis(1-phenylethan-1-one); 5-[10-(3,5-dihydroxyphenyl)anthracen-9-yl]benzene-1,3-diol
null
null
null
InChI=1S/C63H44N2/c1-63(2)52-32-11-6-26-49(52)60-47(29-17-33-53(60)63)48-31-19-39-59-62(48)51-28-10-15-37-57(51)65(59)55-35-13-8-25-45(55)46-30-18-38-58-61(46)50-27-9-14-36-56(50)64(58)54-34-12-7-24-44(54)43-23-16-22-42(40-43)41-20-4-3-5-21-41/h3-40H,1-2H3
AJXIEFFOQGYXPV-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=C(C=CC=C12)C1=C2C(=CC=C1)N(C1=CC=CC=C21)C1=C(C=CC=C1)C1=C2C(=CC=C1)N(C1=CC=CC=C21)C1=C(C=CC=C1)C1=CC(=CC=C1)C1=CC=CC=C1
C63H44N2
null
null
9-{2-[9-(2-{[1,1'-biphenyl]-3-yl}phenyl)-9H-carbazol-4-yl]phenyl}-4-(9,9-dimethyl-9H-fluoren-4-yl)-9H-carbazole
null
null
null
InChI=1S/C26H26F3N7O2/c1-3-4-20(37)34-13-25(14-34)8-19(9-25)36-23(30)21(24(31)38)22(33-36)17-10-32-35(12-17)11-16-5-15(2)6-18(7-16)26(27,28)29/h5-7,10,12,19H,8-9,11,13-14,30H2,1-2H3,(H2,31,38)
AJXIEWVRPHRAGU-UHFFFAOYSA-N
CC#CC(=O)N1CC2(CC(C2)N2N=C(C3=CN(CC4=CC(=CC(C)=C4)C(F)(F)F)N=C3)C(C(N)=O)=C2N)C1
C26H26F3N7O2
CC#CC(=O)N1CC2(C1)CC(C2)N3C(=C(C(=N3)C4=CN(N=C4)CC5=CC(=CC(=C5)C)C(F)(F)F)C(=O)N)N
5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
5-amino-1-[2-(but-2-ynoyl)-2-azaspiro[3.3]heptan-6-yl]-1'-{[3-methyl-5-(trifluoromethyl)phenyl]methyl}-1H,1'H-[3,4'-bipyrazole]-4-carboxamide
null
null
null
InChI=1S/C30H51N7O8/c1-17(2)24(28(42)37-25(18(3)38)29(43)35-23(30(44)45)9-5-7-15-32)36-27(41)22(8-4-6-14-31)34-26(40)21(33)16-19-10-12-20(39)13-11-19/h10-13,17-18,21-25,38-39H,4-9,14-16,31-33H2,1-3H3,(H,34,40)(H,35,43)(H,36,41)(H,37,42)(H,44,45)/t18-,21+,22+,23+,24+,25+/m1/s1
AJXKSTYEQAINEO-LZFDFFMTSA-N
CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(O)=O
C30H51N7O8
null
null
(2S)-6-amino-2-[(2S,3R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]hexanamido]-3-methylbutanamido]-3-hydroxybutanamido]hexanoic acid
null
null
null
InChI=1S/C24H29N7O4S/c1-15(2)27-14-23(32)30(3)18-8-5-17(6-9-18)28-24(33)21-13-22(36(25,34)35)29-31(21)19-7-4-16-10-11-26-20(16)12-19/h4-9,12-13,15,26-27H,10-11,14H2,1-3H3,(H,28,33)(H2,25,34,35)
AJXKWAMMUPECOJ-UHFFFAOYSA-N
CC(C)NCC(=O)N(C)C1=CC=C(NC(=O)C2=CC(=NN2C2=CC=C3CCNC3=C2)[S](N)(=O)=O)C=C1
C24H29N7O4S
CC(C)NCC(=O)N(C)C1=CC=C(NC(=O)C2=CC(=NN2C2=CC=C3CCNC3=C2)S(N)(=O)=O)C=C1
null
1-(2,3-dihydro-1H-indol-6-yl)-N-(4-{N-methyl-2-[(propan-2-yl)amino]acetamido}phenyl)-3-sulfamoyl-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C18H14F6NOP/c19-17(20,21)27(18(22,23)24)15-9-5-4-8-14(15)16-25-13(11-26-16)10-12-6-2-1-3-7-12/h1-9,13H,10-11H2/t13-/m0/s1
AJXMQSFJSJJJSI-ZDUSSCGKSA-N
FC(F)(F)P(C1=C(C=CC=C1)C1=N[C@@H](CC2=CC=CC=C2)CO1)C(F)(F)F
C18H14F6NOP
C1C(N=C(O1)C2=CC=CC=C2P(C(F)(F)F)C(F)(F)F)CC3=CC=CC=C3
[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis(trifluoromethyl)phosphane
(4S)-4-benzyl-2-{2-[bis(trifluoromethyl)phosphanyl]phenyl}-4,5-dihydro-1,3-oxazole
{"alternativeParents":["CHEMONTID:0000084","CHEMONTID:0004160","CHEMONTID:0000401","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0002279","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C28H39N3O6/c1-20(2)16-25-26(35)19-30(27(36)6-4-3-5-15-32)31(18-22-9-13-24(34)14-10-22)28(37)29(25)17-21-7-11-23(33)12-8-21/h7-14,20,25-26,32-35H,3-6,15-19H2,1-2H3/t25-,26-/m1/s1
AJXMUWXQSCSTSY-CLJLJLNGSA-N
CC(C)C[C@@H]1[C@H](O)CN(N(CC2=CC=C(O)C=C2)C(=O)N1CC1=CC=C(O)C=C1)C(=O)CCCCCO
C28H39N3O6
null
null
(5R,6R)-6-hydroxy-1-(6-hydroxyhexanoyl)-2,4-bis[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-1,2,4-triazepan-3-one
null
null
null
InChI=1S/C13H22O3/c1-4-15-13(16-5-2)10(3)11-7-6-8-12(14)9-11/h11,13H,3-9H2,1-2H3
AJXQMPSLGQHJCI-UHFFFAOYSA-N
CCOC(C(=C)C1CCCC(=O)C1)OCC
C13H22O3
CCOC(C(=C)C1CCCC(=O)C1)OCC
3-(3,3-diethoxyprop-1-en-2-yl)cyclohexan-1-one
3-(3,3-diethoxyprop-1-en-2-yl)cyclohexan-1-one
{"alternativeParents":["CHEMONTID:0001656","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"directParent":"CHEMONTID:0003487","intermediateNodes":["CHEMONTID:0000118"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0001831","substituents":["Cyc...
null
null
InChI=1S/C28H28N2O5/c1-4-35-21-13-11-20(12-14-21)26-18(3)29-25(27(33)24-22(31)9-6-10-23(24)32)28(34)30(26)16-19-8-5-7-17(2)15-19/h5,7-8,11-15,31H,4,6,9-10,16H2,1-3H3
AJXQQMSKISCBJC-UHFFFAOYSA-N
CCOC1=CC=C(C=C1)C1=C(C)N=C(C(=O)C2=C(O)CCCC2=O)C(=O)N1CC1=CC(C)=CC=C1
C28H28N2O5
null
null
6-(4-ethoxyphenyl)-3-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-5-methyl-1-[(3-methylphenyl)methyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C20H18BrF3N2O4/c1-9(2)19(28)30-16-15(18(27)26(4)25-17(16)21)14-10(3)8-29-13-6-5-11(7-12(13)14)20(22,23)24/h5-7,9H,8H2,1-4H3
AJXUSAWWJMSSNU-UHFFFAOYSA-N
CC(C)C(=O)OC1=C(C(=O)N(C)N=C1Br)C1=C(C)COC2=CC=C(C=C12)C(F)(F)F
C20H18BrF3N2O4
null
null
3-bromo-1-methyl-5-[3-methyl-6-(trifluoromethyl)-2H-chromen-4-yl]-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C22H21F5N4O2S/c1-13-2-4-14(5-3-13)16-12-34-20(28-16)15-6-8-30(9-7-15)18(32)11-31-19(33-21(23)24)10-17(29-31)22(25,26)27/h2-5,10,12,15,21H,6-9,11H2,1H3
AJXVCNFVKXZDRB-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=CSC(=N1)C1CCN(CC1)C(=O)CN1N=C(C=C1OC(F)F)C(F)(F)F
C22H21F5N4O2S
CC1=CC=C(C=C1)C1=CSC(=N1)C1CCN(CC1)C(=O)CN1N=C(C=C1OC(F)F)C(F)(F)F
null
2-[5-(difluoromethoxy)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1-{4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl}ethan-1-one
null
null
null
InChI=1S/C16H10ClNO4.2C14H15N/c17-14-11(10-4-1-3-9(7-10)8-18)5-2-6-12(14)13(15(19)20)16(21)22;2*1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-7,13H,(H,19,20)(H,21,22);2*1-10,15H,11-12H2
AJXVKFXWPXCKOC-UHFFFAOYSA-N
OC(=O)C(C(O)=O)C1=C(Cl)C(=CC=C1)C1=CC(=CC=C1)C#N.C(NCC1=CC=CC=C1)C1=CC=CC=C1.C(NCC1=CC=CC=C1)C1=CC=CC=C1
C44H40ClN3O4
null
null
2-{2-chloro-3'-cyano-[1,1'-biphenyl]-3-yl}propanedioic acid; bis(dibenzylamine)
null
null
null
InChI=1S/C15H33O5P/c1-4-6-8-10-12-18-21(17,20-15(3)14-16)19-13-11-9-7-5-2/h15-16H,4-14H2,1-3H3
AJXVRJFDNPVEQW-UHFFFAOYSA-N
CCCCCCO[P](=O)(OCCCCCC)OC(C)CO
C15H33O5P
null
null
2-{[bis(hexyloxy)phosphoryl]oxy}propan-1-ol
null
null
null
InChI=1S/C26H23ClN4O5/c1-13(2)12-30-22(32)17-20(23(30)33)31(14-8-5-4-6-9-14)21(28)18(24(34)36-3)26(17)15-10-7-11-16(27)19(15)29-25(26)35/h4-11,13H,12,28H2,1-3H3,(H,29,35)/t26-/m0/s1
AJXZWASPTWIFCC-SANMLTNESA-N
CC(C)CN1C(=O)C2=C(C1=O)N(C(=C([C@]23C4=C(C(=CC=C4)Cl)NC3=O)C(=O)OC)N)C5=CC=CC=C5
C26H23ClN4O5
CC(C)CN1C(=O)C2=C(C1=O)N(C(=C(C23C4=C(C(=CC=C4)Cl)NC3=O)C(=O)OC)N)C5=CC=CC=C5
methyl (3S)-2'-amino-7-chloro-6'-(2-methylpropyl)-2,5',7'-trioxo-1'-phenylspiro[1H-indole-3,4'-pyrrolo[3,4-b]pyridine]-3'-carboxylate
methyl (3S)-2'-amino-7-chloro-6'-(2-methylpropyl)-2,5',7'-trioxo-1'-phenyl-1,1',2,5',6',7'-hexahydrospiro[indole-3,4'-pyrrolo[3,4-b]pyridine]-3'-carboxylate
null
null
null
InChI=1S/C18H15ClN4O2S/c19-16-3-1-12(5-13(16)7-20-10-24)17-8-21-23(22-17)15-2-4-18-14(6-15)9-26-11-25-18/h1-6,8,10H,7,9,11H2,(H,20,24)
AJYCPLRZLSIZBT-UHFFFAOYSA-N
ClC1=C(CNC=O)C=C(C=C1)C1=NN(N=C1)C1=CC=C2OCSCC2=C1
C18H15ClN4O2S
null
null
N-({2-chloro-5-[2-(2,4-dihydro-1,3-benzoxathiin-6-yl)-2H-1,2,3-triazol-4-yl]phenyl}methyl)formamide
null
null
null
InChI=1S/C20H31NO3Si/c1-14-8-7-9-15(12-14)17(22)13-16-18(10-11-19(23)21-16)24-25(5,6)20(2,3)4/h7-9,12,16,18H,10-11,13H2,1-6H3,(H,21,23)/t16-,18+/m1/s1
AJYCUOYYWQQIMW-AEFFLSMTSA-N
CC1=CC=CC(=C1)C(=O)C[C@H]1NC(=O)CC[C@@H]1O[Si](C)(C)C(C)(C)C
C20H31NO3Si
null
null
(5S,6R)-5-[(tert-butyldimethylsilyl)oxy]-6-[2-(3-methylphenyl)-2-oxoethyl]piperidin-2-one
null
null
null
InChI=1S/C17H25F7N2O2S/c1-11(12-9-25-26(10-12)13(2,3)4)14(5,6)29(27,28)8-7-15(18,19)16(20,21)17(22,23)24/h9-11H,7-8H2,1-6H3
AJYCZQRVXMDNFN-UHFFFAOYSA-N
CC(C1=CN(N=C1)C(C)(C)C)C(C)(C)[S](=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F
C17H25F7N2O2S
null
null
1-tert-butyl-4-[3-(3,3,4,4,5,5,5-heptafluoropentanesulfonyl)-3-methylbutan-2-yl]-1H-pyrazole
null
null
null
InChI=1S/C24H20F6N4O4S2/c1-4-39-21-20(19(36-3)11-40-21)12-8-14(24(28,29)30)18(9-15(12)25)37-10-13-16(34-23(35)33(2)31-32-34)6-5-7-17(13)38-22(26)27/h5-9,11,22H,4,10H2,1-3H3
AJYLALPCCNTSPW-UHFFFAOYSA-N
CCSC1=C(C(OC)=CS1)C1=CC(=C(OCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C24H20F6N4O4S2
null
null
1-[3-(difluoromethoxy)-2-({4-[2-(ethylsulfanyl)-4-methoxythiophen-3-yl]-5-fluoro-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H44N4O7S/c1-18(2)15-21(25(35)31-20(13-14-40-7)26(36)38-6)30-23(33)17-29-24(34)22(16-19-11-9-8-10-12-19)32-27(37)39-28(3,4)5/h8-12,18,20-22H,13-17H2,1-7H3,(H,29,34)(H,30,33)(H,31,35)(H,32,37)/t20-,21-,22-/m0/s1
AJYROYGEAAUIBP-FKBYEOEOSA-N
COC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C
C28H44N4O7S
COC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C
null
methyl (2S)-2-[(2S)-2-{2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido]acetamido}-4-methylpentanamido]-4-(methylsulfanyl)butanoate
null
null
null
InChI=1S/C62H48N2O/c1-3-13-42(14-4-1)44-23-27-47(28-24-44)63(51-31-34-54-53-19-7-8-21-57(53)62(58(54)41-51)37-9-10-38-62)49-32-35-60-55(39-49)56-40-50(33-36-61(56)65-60)64(59-22-12-18-46-17-11-20-52(46)59)48-29-25-45(26-30-48)43-15-5-2-6-16-43/h1-8,12-16,18-19,21-36,39-41H,9-11,17,20,37-38H2
AJYVFAANCOZZES-UHFFFAOYSA-N
C1CCC2(C1)C1=CC=CC=C1C1=CC=C(C=C21)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C2OC3=CC=C(C=C3C2=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=C2CCCC2=CC=C1
C62H48N2O
null
null
N4,N12-bis({[1,1'-biphenyl]-4-yl})-N4-(2,3-dihydro-1H-inden-4-yl)-N12-{spiro[cyclopentane-1,9'-fluoren]-2'-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene-4,12-diamine
null
null
null
InChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-12-14(18)17-15(21-17)13(2)20-16(17)19/h13-15,18H,3-12H2,1-2H3/t13-,14?,15-,17-/m0/s1
AJZAZBRZLUFYRS-AVHBPYPYSA-N
[H][C@@]12O[C@]1(C(O)CCCCCCCCCCC)C(=O)O[C@H]2C
C17H30O4
[H]C12OC1(C(O)CCCCCCCCCCC)C(=O)OC2C
(1S,4S,5S)-1-(1-hydroxydodecyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
(1S,4S,5S)-1-(1-hydroxydodecyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
null
null
null
InChI=1S/C18H28N2O2/c1-14-11-16(13-20(14)17(21)22-18(2,3)4)19(5)12-15-9-7-6-8-10-15/h6-10,14,16H,11-13H2,1-5H3/t14-,16-/m1/s1
AJZBRJZDNWMPDS-GDBMZVCRSA-N
C[C@@H]1C[C@H](CN1C(=O)OC(C)(C)C)N(C)CC2=CC=CC=C2
C18H28N2O2
CC1CC(CN1C(=O)OC(C)(C)C)N(C)CC2=CC=CC=C2
tert-butyl (2R,4R)-4-[benzyl(methyl)amino]-2-methylpyrrolidine-1-carboxylate
tert-butyl (2R,4R)-4-[benzyl(methyl)amino]-2-methylpyrrolidine-1-carboxylate
null
null
null
InChI=1S/C17H21N3O7S2/c1-10(2)29(24,25)27-14-13(17(22)20(3)19-16(14)26-4)15(21)18-11-6-8-12(9-7-11)28(5)23/h6-10H,1-5H3,(H,18,21)
AJZDNZZMMMMLDD-UHFFFAOYSA-N
COC1=NN(C)C(=O)C(C(=O)NC2=CC=C(C=C2)[S](C)=O)=C1O[S](=O)(=O)C(C)C
C17H21N3O7S2
null
null
5-[(4-methanesulfinylphenyl)carbamoyl]-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl propane-2-sulfonate
null
null
null
InChI=1S/C16H15ClN4/c1-18-21-15-10-19-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)20-15/h2-9,18H,10H2,1H3,(H,20,21)
AJZGBWQHZORJDP-UHFFFAOYSA-N
CNN=C1CN=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2N1
C16H15ClN4
null
null
7-chloro-2-(2-methylhydrazin-1-ylidene)-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine
null
null
null
InChI=1S/C14H9ClF3N/c15-13(14(16,17)18)19-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
AJZJOGDWQQSEOA-UHFFFAOYSA-N
FC(F)(F)C(Cl)=NC1=CC=C(C=C1)C1=CC=CC=C1
C14H9ClF3N
null
null
N-{[1,1'-biphenyl]-4-yl}-2,2,2-trifluoroethanecarbonimidoyl chloride
null
null
null
InChI=1S/C28H31N5O8S/c1-8-17-11-10-12-18(13-17)33(26(34)41-27(3,4)5)24-20-23(29-15-30-24)32(16-31-20)25-22-21(39-28(6,7)40-22)19(38-25)14-37-42(35,36)9-2/h1,9-13,15-16,19,21-22,25H,2,14H2,3-7H3/t19-,21-,22-,25-/m1/s1
AJZNASBZFVJXRB-PTGPVQHPSA-N
CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC4=C3N=CN=C4N(C5=CC=CC(=C5)C#C)C(=O)OC(C)(C)C)COS(=O)(=O)C=C)C
C28H31N5O8S
CC1(OC2C(OC(C2O1)N3C=NC4=C3N=CN=C4N(C5=CC=CC(=C5)C#C)C(=O)OC(C)(C)C)COS(=O)(=O)C=C)C
[(3aR,4R,6R,6aR)-4-[6-[3-ethynyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl ethenesulfonate
tert-butyl N-{9-[(3aR,4R,6R,6aR)-6-{[(ethenesulfonyl)oxy]methyl}-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-9H-purin-6-yl}-N-(3-ethynylphenyl)carbamate
null
null
null
InChI=1S/C25H27N7O5S/c1-29(2)24-18-11-13-31(21-10-7-16(15-27-21)30-12-5-4-6-22(30)33)25(34)23(18)32(28-24)19-9-8-17(37-3)14-20(19)38(26,35)36/h7-11,13-15H,4-6,12H2,1-3H3,(H2,26,35,36)
AJZNDHZLVZEVLW-UHFFFAOYSA-N
COC1=CC(=C(C=C1)N1N=C(N(C)C)C2=C1C(=O)N(C=C2)C1=CC=C(C=N1)N1CCCCC1=O)[S](N)(=O)=O
C25H27N7O5S
COC1=CC(=C(C=C1)N1N=C(N(C)C)C2=C1C(=O)N(C=C2)C1=CC=C(C=N1)N1CCCCC1=O)S(N)(=O)=O
null
2-[3-(dimethylamino)-7-oxo-6-[5-(2-oxopiperidin-1-yl)pyridin-2-yl]-1H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl]-5-methoxybenzene-1-sulfonamide
null
null
null
InChI=1S/C32H41FN2O5/c1-6-8-15-34(16-9-7-2)31(38)32(3,4)35-20-24(21-10-12-26-22(18-21)14-17-40-26)28(30(36)37)29(35)23-11-13-27(39-5)25(33)19-23/h10-14,17-19,24,28-29H,6-9,15-16,20H2,1-5H3,(H,36,37)/t24-,28-,29+/m1/s1
AJZONGMWCTXZHR-USOMCTOXSA-N
CCCCN(CCCC)C(=O)C(C)(C)N1C[C@@H]([C@H]([C@@H]1C1=CC(F)=C(OC)C=C1)C(O)=O)C1=CC=C2OC=CC2=C1
C32H41FN2O5
null
null
(2R,3R,4S)-4-(1-benzofuran-5-yl)-1-[1-(dibutylcarbamoyl)-1-methylethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C33H32N3.C32H32N4.Re/c1-22(2)28-15-10-16-29(23(3)4)32(28)36-18-17-34-33(36)27-14-9-13-26(20-27)31-19-24(5)30(21-35-31)25-11-7-6-8-12-25;1-21(2)25-13-9-14-26(22(3)4)31(25)36-18-17-33-32(36)29-16-10-15-28(35-29)30-19-23(5)27(20-34-30)24-11-7-6-8-12-24;/h6-19,21-23H,1-5H3;6-22H,1-5H3;/q-1;;+1
AJZOZFHJARLRTJ-UHFFFAOYSA-N
C12=CC(=C(C3=CC=CC=C3)C=[N]1[Re+]1345[C-]6=C(C7=[N]1C=CN7C1=C(C=CC=C1C(C)C)C(C)C)C=CC=C6C1=CC(=C(C6=CC=CC=C6)C=[N]31)C)C.C1(C3=[N]4C=CN3C3=C(C=CC=C3C(C)C)C(C)C)=[N]5C2=CC=C1
C65H64N7Re
null
null
null
null
null
null
InChI=1S/C21H22F2N8O5S/c1-5-37(33,34)16-15(26-14-8-12(6-7-28(14)16)29-11-25-18(27-29)35-4)31-20(32)30-13(9-21(31,2)3)10-24-19(30)36-17(22)23/h6-8,10-11,17H,5,9H2,1-4H3
AJZQQSMZOKYGQE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)N1C=NC(OC)=N1)N1C(=O)N2C(CC1(C)C)=CN=C2OC(F)F
C21H22F2N8O5S
null
null
3-(difluoromethoxy)-6-[3-(ethanesulfonyl)-7-(3-methoxy-1H-1,2,4-triazol-1-yl)imidazo[1,2-a]pyridin-2-yl]-7,7-dimethyl-5H,6H,7H,8H-imidazo[1,5-c]pyrimidin-5-one
null
null
null
InChI=1S/C21H18ClF4N5O5S.C10H16N/c1-3-4-28-18(19(33)34)37-17-14(8-27-9-29-17)36-13-6-12(11(23)5-10(13)22)31-16(32)7-15(21(24,25)26)30(2)20(31)35;1-11(2,3)9-10-7-5-4-6-8-10/h5-9,18,28H,3-4H2,1-2H3,(H,33,34);4-8H,9H2,1-3H3/q;+1/p-1
AJZQYPZWLSHQBC-UHFFFAOYSA-M
C[N+](C)(C)CC1=CC=CC=C1.CCCNC(SC1=NC=NC=C1OC1=C(Cl)C=C(F)C(=C1)N1C(=O)C=C(N(C)C1=O)C(F)(F)F)C([O-])=O
C31H33ClF4N6O5S
null
null
benzyltrimethylazanium 2-[(5-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}pyrimidin-4-yl)sulfanyl]-2-(propylamino)acetate
null
null
null
InChI=1S/C20H27NO2/c1-15(2)8-7-9-16-12-13-18(20(22)21(3)23)19(14-16)17-10-5-4-6-11-17/h4-6,8,10-12,18-19,23H,7,9,13-14H2,1-3H3/t18-,19+/m0/s1
AJZSQFNARNIXQQ-RBUKOAKNSA-N
CC(=CCCC1=CC[C@@H]([C@H](C1)C2=CC=CC=C2)C(=O)N(C)O)C
C20H27NO2
CC(=CCCC1=CCC(C(C1)C2=CC=CC=C2)C(=O)N(C)O)C
(1S,6S)-N-hydroxy-N-methyl-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carboxamide
(1S,6S)-N-hydroxy-N-methyl-4-(4-methylpent-3-en-1-yl)-6-phenylcyclohex-3-ene-1-carboxamide
null
null
null
InChI=1S/C41H48N4O7S/c1-26(2)44(3)41(47)37(19-27-5-7-28(8-6-27)24-45-32-12-13-33(45)15-14-32)42-40(46)23-36(31-11-18-38-39(22-31)52-25-51-38)43-53(48,49)35-17-10-29-20-34(50-4)16-9-30(29)21-35/h5-11,16-18,20-22,26,32-33,36-37,43H,12-15,19,23-25H2,1-4H3,(H,42,46)/t32?,33?,36-,37-/m1/s1
AJZUPGVCSLJYDZ-BXYSJPQVSA-N
COC1=CC2=C(C=C1)C=C(C=C2)[S](=O)(=O)N[C@H](CC(=O)N[C@H](CC1=CC=C(CN2C3CCC2CC3)C=C1)C(=O)N(C)C(C)C)C1=CC=C2OCOC2=C1
C41H48N4O7S
COC1=CC2=C(C=C1)C=C(C=C2)S(=O)(=O)NC(CC(=O)NC(CC1=CC=C(CN2C3CCC2CC3)C=C1)C(=O)N(C)C(C)C)C1=CC=C2OCOC2=C1
null
(2R)-3-[4-({7-azabicyclo[2.2.1]heptan-7-yl}methyl)phenyl]-2-[(3R)-3-(2H-1,3-benzodioxol-5-yl)-3-(6-methoxynaphthalene-2-sulfonamido)propanamido]-N-methyl-N-(propan-2-yl)propanamide
null
null
null
InChI=1S/C100H159N27O21S/c1-16-58(8)77(121-82(136)69(38-41-74(130)131)119-89(143)96(10,11)123-88(142)76(57(6)7)122-92(146)100(43-24-25-44-100)126-86(140)75(103)56(4)5)87(141)117-68(37-40-73(102)129)81(135)118-70(49-55(2)3)85(139)124-97(12,45-48-149-15)90(144)120-71(50-62-53-108-54-112-62)83(137)116-67(36-39-72(101)128)...
AJZUWXZDUSEWMU-XHMHGCCHSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(CCSC)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)NC(C)(CC1=CNC2=CC=CC=C12)C(=O)NC(C)(CCCC1...
C100H159N27O21S
null
null
(4S)-4-{2-[(2S)-2-({1-[(2S)-2-amino-3-methylbutanamido]cyclopentyl}formamido)-3-methylbutanamido]-2-methylpropanamido}-4-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-[(1-{[(1S)-1-{[(1S)-1-{[(1S)-5-carbamimidamido-1-{[(1S)-1-{[(1S)-5-carbamimidamido-1-({1-[(1-carboxy-1-methyl-4-phenylbutyl)carbamoyl]-1-[(1H-indol-3-yl)methyl]ethyl}car...
null
null
null
InChI=1S/C31H38N2O2/c1-3-5-7-8-9-10-11-12-13-23-35-30-20-16-27(17-21-30)31-32-24-28(25-33-31)26-14-18-29(19-15-26)34-22-6-4-2/h11,13-21,24-25H,3-10,22-23H2,1-2H3
AJZYAGNQEFZPRP-UHFFFAOYSA-N
CCCCCCCC=C=CCOC1=CC=C(C=C1)C1=NC=C(C=N1)C1=CC=C(OCCCC)C=C1
C31H38N2O2
null
null
5-(4-butoxyphenyl)-2-[4-(undeca-2,3-dien-1-yloxy)phenyl]pyrimidine
null
null
null
InChI=1S/C48H74N14O14S2/c1-24(2)17-34(47(75)76)60-39(67)29(7-5-14-53-48(50)51)55-43(71)35(22-77)61-41(69)31(18-26-9-11-28(64)12-10-26)57-44(72)36-8-6-15-62(36)46(74)33(20-37(65)66)59-40(68)30(13-16-78-4)56-42(70)32(19-27-21-52-23-54-27)58-45(73)38(49)25(3)63/h9-12,21,23-25,29-36,38,63-64,77H,5-8,13-20,22,49H2,1-4H3,(H,...
AKAOGBITDZCPMF-GEOPGGTDSA-N
CSCC[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O
C48H74N14O14S2
null
null
(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(1H-imidazol-5-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-sulfanylpropanamido]-5-carbamimidamidopentanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C19H19F2N5O2S/c20-13-7-14(21)9-15(8-13)28-18-10-22-19(29-18)24-17(27)11-26-5-2-12(3-6-26)16-1-4-23-25-16/h1,4,7-10,12H,2-3,5-6,11H2,(H,23,25)(H,22,24,27)
AKAOHBAWRMKFLX-UHFFFAOYSA-N
FC1=CC(OC2=CN=C(NC(=O)CN3CCC(CC3)C3=NNC=C3)S2)=CC(F)=C1
C19H19F2N5O2S
FC1=CC(OC2=CN=C(NC(=O)CN3CCC(CC3)C3=NNC=C3)S2)=CC(F)=C1
null
N-[5-(3,5-difluorophenoxy)-1,3-thiazol-2-yl]-2-[4-(1H-pyrazol-3-yl)piperidin-1-yl]acetamide
null
null
null
InChI=1S/C20H23N3O5/c1-20(2,3)28-19(26)27-15-11-21-23(4)18(25)16(15)17(24)22-14-8-6-5-7-13(14)12-9-10-12/h5-8,11-12H,9-10H2,1-4H3,(H,22,24)
AKAQSDFPDIVSBZ-UHFFFAOYSA-N
CN1N=CC(OC(=O)OC(C)(C)C)=C(C(=O)NC2=C(C=CC=C2)C2CC2)C1=O
C20H23N3O5
null
null
tert-butyl 5-[(2-cyclopropylphenyl)carbamoyl]-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C9H12N4O4S/c1-6(14)17-7-3-4-12(16-2)9(15)13(7)8-10-5-11-18-8/h5,7H,3-4H2,1-2H3
AKARJCPIJAYWJG-UHFFFAOYSA-N
CON1CCC(OC(C)=O)N(C2=NC=NS2)C1=O
C9H12N4O4S
null
null
1-methoxy-2-oxo-3-(1,2,4-thiadiazol-5-yl)-1,3-diazinan-4-yl acetate
null
null
null
InChI=1S/C14H14O4/c1-8-3-10(15)6-12(4-8)18-14-9(2)5-11(16)7-13(14)17/h3-7,15-17H,1-2H3
AKAZFIHJYKLCAR-UHFFFAOYSA-N
CC1=CC(=CC(=C1)OC2=C(C=C(C=C2C)O)O)O
C14H14O4
CC1=CC(=CC(=C1)OC2=C(C=C(C=C2C)O)O)O
4-(3-hydroxy-5-methylphenoxy)-5-methylbenzene-1,3-diol
4-(3-hydroxy-5-methylphenoxy)-5-methylbenzene-1,3-diol
{"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0000137","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001273","CHEMONTID:0001091","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004155","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C12H10F4O2/c1-11(2,17)6-5-8-3-4-10(9(13)7-8)18-12(14,15)16/h3-4,7,17H,1-2H3
AKBALEVJUWOPND-UHFFFAOYSA-N
CC(C)(O)C#CC1=CC(F)=C(OC(F)(F)F)C=C1
C12H10F4O2
null
null
4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbut-3-yn-2-ol
null
null
null
InChI=1S/C24H23BrN2O5/c1-6-15-12-13-16-17(10-9-11-18(16)25)19(15)20-21(32-24(29)31-14(4)5)22(30-8-3)26-27(7-2)23(20)28/h1,9-14H,7-8H2,2-5H3
AKBBHKOVKWXPOA-UHFFFAOYSA-N
CCOC1=NN(CC)C(=O)C(=C1OC(=O)OC(C)C)C1=C(C=CC2=C1C=CC=C2Br)C#C
C24H23BrN2O5
null
null
5-(5-bromo-2-ethynylnaphthalen-1-yl)-3-ethoxy-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C35H49FN8O5SSi/c1-35(2,3)49-34(45)43-19-17-42(18-20-43)29-14-13-25(23-27(29)36)37-33-39-31(38-28-11-9-10-12-30(28)41(4)50(5,46)47)26-15-16-44(32(26)40-33)24-48-21-22-51(6,7)8/h9-16,23H,17-22,24H2,1-8H3,(H2,37,38,39,40)
AKBBYFULSLEEAW-UHFFFAOYSA-N
CN(C1=C(NC2=C3C=CN(COCC[Si](C)(C)C)C3=NC(NC3=CC(F)=C(C=C3)N3CCN(CC3)C(=O)OC(C)(C)C)=N2)C=CC=C1)[S](C)(=O)=O
C35H49FN8O5SSi
CN(C1=C(NC2=C3C=CN(COCC[Si](C)(C)C)C3=NC(NC3=CC(F)=C(C=C3)N3CCN(CC3)C(=O)OC(C)(C)C)=N2)C=CC=C1)S(C)(=O)=O
null
tert-butyl 4-{2-fluoro-4-[(4-{[2-(N-methylmethanesulfonamido)phenyl]amino}-7-{[2-(trimethylsilyl)ethoxy]methyl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl}piperazine-1-carboxylate
null
null
null
InChI=1S/C9H12N2O3/c1-6(12)10-7-4-5-8(13-2)11-9(7)14-3/h4-5H,1-3H3,(H,10,12)
AKBCWPQEAVRJDK-UHFFFAOYSA-N
CC(=O)NC1=C(N=C(C=C1)OC)OC
C9H12N2O3
CC(=O)NC1=C(N=C(C=C1)OC)OC
N-(2,6-dimethoxy-3-pyridinyl)acetamide
N-(2,6-dimethoxypyridin-3-yl)acetamide
null
null
null
InChI=1S/C27H31BrN4O3/c1-18(33)20-14-21(28)16-22(15-20)30-26(34)31-27(7-3-8-27)9-11-32-10-2-4-23(32)12-19-5-6-25-24(13-19)29-17-35-25/h5-6,13-17,23H,2-4,7-12H2,1H3,(H2,30,31,34)
AKBFKNADIGJFMJ-UHFFFAOYSA-N
CC(=O)C1=CC(Br)=CC(NC(=O)NC2(CCN3CCCC3CC3=CC=C4OC=NC4=C3)CCC2)=C1
C27H31BrN4O3
CC(=O)C1=CC(Br)=CC(NC(=O)NC2(CCN3CCCC3CC3=CC=C4OC=NC4=C3)CCC2)=C1
null
1-(3-acetyl-5-bromophenyl)-3-[1-(2-{2-[(1,3-benzoxazol-5-yl)methyl]pyrrolidin-1-yl}ethyl)cyclobutyl]urea
null
null
null
InChI=1S/C13H10F3N3O3/c1-20-10-6-9(21-18-10)7-3-2-4-8(5-7)11-17-12(22-19-11)13(14,15)16/h2-5,9H,6H2,1H3
AKBFORSPYINWQO-UHFFFAOYSA-N
COC1=NOC(C1)C1=CC=CC(=C1)C1=NOC(=N1)C(F)(F)F
C13H10F3N3O3
null
null
3-[3-(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
null
null
null
InChI=1S/C34H37ClF2N6O3/c1-3-30(44)43-17-16-42(19-24(43)11-14-38)32-26-12-15-41(29-9-5-7-23-6-4-8-27(35)31(23)29)20-28(26)39-33(40-32)45-21-22(2)46-25-10-13-34(36,37)18-25/h3-9,22,24-25H,1,10-13,15-21H2,2H3/t22-,24-,25?/m0/s1
AKBICVVFXOHDQO-VZXIVJASSA-N
C[C@@H](COC1=NC(N2CCN([C@@H](CC#N)C2)C(=O)C=C)=C2CCN(CC2=N1)C1=CC=CC2=C1C(Cl)=CC=C2)OC1CCC(F)(F)C1
C34H37ClF2N6O3
null
null
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-2-[(3,3-difluorocyclopentyl)oxy]propoxy]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(prop-2-enoyl)piperazin-2-yl]acetonitrile
null
null
null
InChI=1S/C19H16F6N6O3/c1-10(27-33-3)11-7-14(19(23,24)25)16(26-8-11)34-9-12-13(18(20,21)22)5-4-6-15(12)31-17(32)30(2)28-29-31/h4-8H,9H2,1-3H3
AKBIPJVORZAYCR-UHFFFAOYSA-N
CON=C(C)C1=CC(=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)N=C1)C(F)(F)F
C19H16F6N6O3
null
null
1-{2-[({5-[1-(methoxyimino)ethyl]-3-(trifluoromethyl)pyridin-2-yl}oxy)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H18F4N2O3/c1-20(2,3)19(29)30-16-15(18(28)27(4)26-17(16)21(23,24)25)13-9-5-8-12-11(13)7-6-10-14(12)22/h5-10H,1-4H3
AKBMHAACIKKHRZ-UHFFFAOYSA-N
CN1N=C(C(OC(=O)C(C)(C)C)=C(C1=O)C1=CC=CC2=C1C=CC=C2F)C(F)(F)F
C21H18F4N2O3
null
null
5-(5-fluoronaphthalen-1-yl)-1-methyl-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C24H27BrN6O4/c1-7-34-19-10-8-9-18(31-24(32)30(5)27-28-31)17(19)13-35-20-12-14(2)16(11-15(20)3)22-21(25)23(33-6)29(4)26-22/h8-12H,7,13H2,1-6H3
AKBNZULYZZZKCG-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C2=NN(C)C(OC)=C2Br)C(C)=C1
C24H27BrN6O4
null
null
1-(2-{[4-(4-bromo-5-methoxy-1-methyl-1H-pyrazol-3-yl)-2,5-dimethylphenoxy]methyl}-3-ethoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C75H119N21O25/c1-10-36(4)58(95-64(110)46(77)28-35(2)3)71(117)88-47(14-11-12-26-76)66(112)87-48(15-13-27-81-75(79)80)67(113)92-52(31-54(78)102)70(116)86-39(7)62(108)90-50(29-42-16-20-44(100)21-17-42)65(111)83-32-55(103)82-33-56(104)94-59(40(8)98)73(119)96-60(41(9)99)72(118)89-49(24-25-57(105)106)68(114)91-51(30...
AKBQGVBBYSQVFF-WWBAVOGOSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(O)=O
C75H119N21O25
null
null
(4S)-4-[(2S,3R)-2-[(2S,3R)-2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-amino-4-methylpentanamido]-3-methylpentanamido]hexanamido]-5-carbamimidamidopentanamido]-3-carbamoylpropanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-hydroxybutanamido]-3-hydroxybutanamido]...
null
null
null
InChI=1S/C21H23BrClN7O2/c1-12(2)25-11-18(31)29(3)14-6-4-13(5-7-14)26-20(32)19-27-21(22)28-30(19)15-8-9-16(23)17(24)10-15/h4-10,12,25H,11,24H2,1-3H3,(H,26,32)
AKBRHOKYOQAFMI-UHFFFAOYSA-N
CC(C)NCC(=O)N(C)C1=CC=C(NC(=O)C2=NC(Br)=NN2C2=CC(N)=C(Cl)C=C2)C=C1
C21H23BrClN7O2
null
null
1-(3-amino-4-chlorophenyl)-3-bromo-N-(4-{N-methyl-2-[(propan-2-yl)amino]acetamido}phenyl)-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C21H23N7/c1-15(2)18-14-24-20-19(23-12-16-6-4-3-5-7-16)26-21(27-28(18)20)25-13-17-8-10-22-11-9-17/h3-11,14-15H,12-13H2,1-2H3,(H2,23,25,26,27)
AKBUVQMMZXUIJL-UHFFFAOYSA-N
CC(C)C1=CN=C2N1N=C(NCC1=CC=NC=C1)N=C2NCC1=CC=CC=C1
C21H23N7
null
null
N4-benzyl-7-(propan-2-yl)-N2-[(pyridin-4-yl)methyl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine
null
null
null
InChI=1S/C20H20ClFN2O2/c1-4-12-5-10(2)6-14(21)18(12)19-16(25)7-13(20(19)26)11(3)15-8-24-17(22)9-23-15/h5-6,8-9,11,13,19H,4,7H2,1-3H3
AKCAIZKFFCDMPR-UHFFFAOYSA-N
CCC1=C(C2C(=O)CC(C(C)C3=NC=C(F)N=C3)C2=O)C(Cl)=CC(C)=C1
C20H20ClFN2O2
null
null
2-(2-chloro-6-ethyl-4-methylphenyl)-4-[1-(5-fluoropyrazin-2-yl)ethyl]cyclopentane-1,3-dione
null
null
null
InChI=1S/C15H11Cl2F7N4O2/c16-5-1-2-7(30-15(22,23)24)8(3-5)29-4-6(11(18)19)26-14-27-10(17)9(12(20)21)13(25)28-14/h1-3,6,11-12H,4H2,(H3,25,26,27,28)
AKCGUAMSKBNIAW-UHFFFAOYSA-N
NC1=C(C(F)F)C(Cl)=NC(NC(COC2=C(OC(F)(F)F)C=CC(Cl)=C2)C(F)F)=N1
C15H11Cl2F7N4O2
null
null
6-chloro-N2-{3-[5-chloro-2-(trifluoromethoxy)phenoxy]-1,1-difluoropropan-2-yl}-5-(difluoromethyl)pyrimidine-2,4-diamine
null
null
null
InChI=1S/C31H26ClN5O4S/c32-26-17-23-5-1-2-6-24(23)18-29(26)37-30(20-27(33-37)21-9-13-34(39)14-10-21)31(38)35-15-11-22-7-8-25(19-28(22)35)36-12-3-4-16-42(36,40)41/h1-2,5-10,13-14,17-20H,3-4,11-12,15-16H2
AKCJBFJUVGDUDB-UHFFFAOYSA-N
ClC1=CC2=C(C=CC=C2)C=C1N1N=C(C=C1C(=O)N1CCC2=CC=C(C=C12)N1CCCC[S]1(=O)=O)C1=CC=[N](=O)C=C1
C31H26ClN5O4S
null
null
2-{1-[1-(3-chloronaphthalen-2-yl)-3-(1-oxo-1λ⁵-pyridin-4-yl)-1H-pyrazole-5-carbonyl]-2,3-dihydro-1H-indol-6-yl}-1λ⁶,2-thiazinane-1,1-dione
null
null
null
InChI=1S/C15H16O3S/c1-3-9-15(16)10-12(2)14(11-15)19(17,18)13-7-5-4-6-8-13/h4-8,11-12,16H,10H2,1-2H3/t12-,15+/m1/s1
AKCJLHCDJQTLOS-OPNJQGHXSA-N
CC#C[C@]1(O)C[C@@H](C)C(=C1)[S](=O)(=O)C1=CC=CC=C1
C15H16O3S
CC#CC1(O)CC(C)C(=C1)S(=O)(=O)C1=CC=CC=C1
null
(1S,4R)-3-(benzenesulfonyl)-4-methyl-1-(prop-1-yn-1-yl)cyclopent-2-en-1-ol
null
null
null
InChI=1S/C27H16Cl6F6N4O8/c1-3-4-11-20(27(37,38)39)42-43(22-12(28)7-10(8-40-22)26(34,35)36)21(11)41-25(46)51-24(49-13(44)9-48-6-5-47-2)23(45)50-19-17(32)15(30)14(29)16(31)18(19)33/h7-8,24H,5-6,9H2,1-2H3,(H,41,46)
AKCLKPJOLJXBCO-UHFFFAOYSA-N
COCCOCC(=O)OC(OC(=O)NC1=C(C#CC)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C(F)(F)F)C(=O)OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
C27H16Cl6F6N4O8
null
null
1-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(prop-1-yn-1-yl)-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-oxo-2-(2,3,4,5,6-pentachlorophenoxy)ethyl 2-(2-methoxyethoxy)acetate
null
null
null
InChI=1S/C39H31IN6O3/c1-45-39(47)46(44-43-45)36-12-6-11-35(40)34(36)25-48-37-20-19-32(22-33(37)30-17-18-30)38(31-10-5-7-27(21-31)23-41)42-49-24-26-13-15-29(16-14-26)28-8-3-2-4-9-28/h2-16,19-22,30H,17-18,24-25H2,1H3
AKCMUUOTJNUMGL-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C(=NOCC2=CC=C(C=C2)C2=CC=CC=C2)C2=CC(=CC=C2)C#N)C2CC2)C(I)=CC=C1
C39H31IN6O3
null
null
3-{[({[1,1'-biphenyl]-4-yl}methoxy)imino](3-cyclopropyl-4-{[2-iodo-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}phenyl)methyl}benzonitrile
null
null
null
InChI=1S/C29H31FN6O/c1-17-11-29(12-17)24-10-23(30)6-5-19(24)8-25-22(16-35(2)34-25)7-20-14-33-36(15-18-3-4-18)27(20)21-9-26(37-29)28(31)32-13-21/h5-6,9-10,13-14,16-18H,3-4,7-8,11-12,15H2,1-2H3,(H2,31,32)
AKCPYNGHVGYBHH-UHFFFAOYSA-N
CC1CC2(C1)OC1=C(N)N=CC(=C1)C1=C(CC3=CN(C)N=C3CC3=CC=C(F)C=C23)C=NN1CC1CC1
C29H31FN6O
null
null
3'-(cyclopropylmethyl)-17'-fluoro-3,10'-dimethyl-21'-oxa-3',4',10',11',24'-pentaazaspiro[cyclobutane-1,20'-pentacyclo[20.3.1.0²,⁶.0⁸,¹².0¹⁴,¹⁹]hexacosane]-1'(26'),2'(6'),4',8',11',14',16',18',22',24'-decaen-23'-amine
null
null
null
InChI=1S/C31H31N7O4/c32-15-22-5-1-6-27(33)26(22)19-42-25-9-7-23(8-10-25)31(11-3-12-31)30(40)38(18-21-4-2-13-34-16-21)28(29(39)37-41)14-24-17-35-20-36-24/h1-2,4-10,13,16-17,20,28,41H,3,11-12,14,18-19,33H2,(H,35,36)(H,37,39)/t28-/m1/s1
AKCQDICYMSQLJI-MUUNZHRXSA-N
NC1=CC=CC(C#N)=C1COC1=CC=C(C=C1)C1(CCC1)C(=O)N(CC1=CN=CC=C1)[C@H](CC1=CN=CN1)C(=O)NO
C31H31N7O4
NC1=CC=CC(C#N)=C1COC1=CC=C(C=C1)C1(CCC1)C(=O)N(CC1=CN=CC=C1)C(CC1=CN=CN1)C(=O)NO
null
(2R)-2-[1-(1-{4-[(2-amino-6-cyanophenyl)methoxy]phenyl}cyclobutyl)-N-[(pyridin-3-yl)methyl]formamido]-N-hydroxy-3-(1H-imidazol-5-yl)propanamide
null
null
null
InChI=1S/C15H24N4O3S2/c1-11(14(4-5-20)24-23-7-6-22-3)19(10-21)9-13-8-17-12(2)18-15(13)16/h8,10,20H,4-7,9H2,1-3H3,(H2,16,17,18)
AKCRGWCJKCLQRQ-UHFFFAOYSA-N
COCCSSC(CCO)=C(C)N(CC1=CN=C(C)N=C1N)C=O
C15H24N4O3S2
null
null
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-{5-hydroxy-3-[(2-methoxyethyl)disulfanyl]pent-2-en-2-yl}formamide
null
null
null
InChI=1S/C23H21ClF2N2O5/c1-31-22-16(23(30)32-2)5-13(10-28-22)17(9-27)15(8-20(29)33-11-12-3-4-12)21-18(25)6-14(24)7-19(21)26/h5-7,10,12,15,17H,3-4,8,11H2,1-2H3/t15-,17-/m0/s1
AKCTVIIUNWYJSX-RDJZCZTQSA-N
COC(=O)C1=CC(=CN=C1OC)[C@H](C#N)[C@H](CC(=O)OCC1CC1)C1=C(F)C=C(Cl)C=C1F
C23H21ClF2N2O5
null
null
methyl 5-[(1R,2S)-2-(4-chloro-2,6-difluorophenyl)-1-cyano-4-(cyclopropylmethoxy)-4-oxobutyl]-2-methoxypyridine-3-carboxylate
null
null
null
InChI=1S/C15H16O3/c1-3-5-11-18-14(12-15(16)17-4-2)13-9-7-6-8-10-13/h1,6-10,12H,4-5,11H2,2H3/b14-12+
AKCUXFPJQSKNSM-WYMLVPIESA-N
CCOC(=O)\C=C(\OCCC#C)C1=CC=CC=C1
C15H16O3
null
null
ethyl (2E)-3-(but-3-yn-1-yloxy)-3-phenylprop-2-enoate
null
null
null
InChI=1S/C34H38N2O7/c1-22(2)43-32(37)21-42-36-33(27-15-13-26(14-16-27)29-17-12-23(3)18-24(29)4)25(5)35-41-19-28-10-8-9-11-30(28)31(20-39-6)34(38)40-7/h8-18,20,22H,19,21H2,1-7H3/b31-20+,35-25+,36-33-
AKCVPPAHKPOAOD-UCPSTFECSA-N
CO\C=C(\C(=O)OC)C1=C(CO\N=C(/C)\C(=N\OCC(=O)OC(C)C)\C2=CC=C(C=C2)C2=C(C)C=C(C)C=C2)C=CC=C1
C34H38N2O7
null
null
propan-2-yl (3E,5E)-1-{2-[(1E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl}-5-{2',4'-dimethyl-[1,1'-biphenyl]-4-yl}-4-methyl-2,7-dioxa-3,6-diazanona-3,5-dien-9-oate
null
null
null
InChI=1S/C21H30O5S/c1-14-5-7-16(8-6-14)27(23,24)26-18-17-15(2)9-10-20(22)11-12-25-21(17,20)13-19(18,3)4/h5-8,15,17-18,22H,9-13H2,1-4H3/t15-,17-,18+,20+,21-/m1/s1
AKCVSTCXQSDLND-MYICFJENSA-N
[H][C@@]12[C@H](O[S](=O)(=O)C3=CC=C(C)C=C3)C(C)(C)C[C@@]11OCC[C@@]1(O)CC[C@H]2C
C21H30O5S
[H]C12C(OS(=O)(=O)C3=CC=C(C)C=C3)C(C)(C)CC11OCCC1(O)CCC2C
null
(3aS,6R,6aR,7S,9aR)-3a-hydroxy-6,8,8-trimethyl-decahydroindeno[3a,4-b]furan-7-yl 4-methylbenzene-1-sulfonate
null
null
null
InChI=1S/C28H26N3.2C11H9F2N2.Ir/c1-2-8-18(7-1)20-14-15-25-24(17-20)30-28-23-13-6-16-29-26(23)22-12-5-11-21(27(22)31(25)28)19-9-3-4-10-19;2*1-7-6-15(14-8(7)2)11-4-3-9(12)5-10(11)13;/h5-6,11-12,14-19H,1-4,7-10H2;2*3,5-6H,1-2H3;/q3*-1;+3
AKCYJAJJYTYZND-UHFFFAOYSA-N
[Ir+3]12345[C-]6=CC=NC7=C6C6=[N]1C1=CC(=CC=C1N6C1=C(C=CC=C71)C1CCCC1)C1CCCC1.CC1=CN(C6=C(F)C=C(F)C=[C-]26)[N]3=C1C.CC1=CN(C2=C(F)C=C(F)C=[C-]42)[N]5=C1C
C50H44F4IrN7
null
null
null
null
null
null
InChI=1S/C15H22N2O4S/c1-11-6-8-13(9-7-11)22(19,20)17-16-12(2)10-14(18)21-15(3,4)5/h6-9,17H,10H2,1-5H3/b16-12-
AKCYWGGOJYTASA-VBKFSLOCSA-N
C\C(CC(=O)OC(C)(C)C)=N\N[S](=O)(=O)C1=CC=C(C)C=C1
C15H22N2O4S
CC(CC(=O)OC(C)(C)C)=NNS(=O)(=O)C1=CC=C(C)C=C1
null
tert-butyl (3Z)-3-[(4-methylbenzenesulfonamido)imino]butanoate
null
null
null
InChI=1S/C17H32O2/c1-3-5-6-7-8-9-10-11-13-17(19)15-12-14-16(18)4-2/h16-19H,3-11,13,15H2,1-2H3
AKCZKLANRXSDPS-UHFFFAOYSA-N
CCCCCCCCCCC(CC#CC(CC)O)O
C17H32O2
CCCCCCCCCCC(CC#CC(CC)O)O
heptadec-4-yne-3,7-diol
heptadec-4-yne-3,7-diol
null
null
null
InChI=1S/C50H31NO2/c1-2-11-38(12-3-1)51(39-24-19-33(20-25-39)41-14-8-16-47-49(41)42-13-6-7-15-45(42)52-47)40-26-21-34-22-28-48-50(43(34)31-40)44-30-37(23-27-46(44)53-48)36-18-17-32-9-4-5-10-35(32)29-36/h1-31H
AKDCYCFKHRCDIR-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C(C=CC=C12)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C2C=CC3=C(C4=CC(=CC=C4O3)C3=CC4=C(C=CC=C4)C=C3)C2=C1
C50H31NO2
O1C2=CC=CC=C2C2=C(C=CC=C12)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C2C=CC3=C(C4=CC(=CC=C4O3)C3=CC4=C(C=CC=C4)C=C3)C2=C1
null
15-(naphthalen-2-yl)-N-(4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}phenyl)-N-phenyl-11-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2,4,6,8,12,14,16-octaen-4-amine
null
null
null
InChI=1S/C20H26N4O3S/c21-19(25)20(23-17-4-2-1-3-5-17)11-14-24(15-12-20)13-10-16-6-8-18(9-7-16)28(22,26)27/h1-9,23H,10-15H2,(H2,21,25)(H2,22,26,27)
AKDDJJYFWGGPKO-UHFFFAOYSA-N
C1CN(CCC1(C(=O)N)NC2=CC=CC=C2)CCC3=CC=C(C=C3)S(=O)(=O)N
C20H26N4O3S
C1CN(CCC1(C(=O)N)NC2=CC=CC=C2)CCC3=CC=C(C=C3)S(=O)(=O)N
4-anilino-1-[2-(4-sulfamoylphenyl)ethyl]piperidine-4-carboxamide
4-(phenylamino)-1-[2-(4-sulfamoylphenyl)ethyl]piperidine-4-carboxamide
null
null
null
InChI=1S/C9H7NO3/c11-6-2-1-5-3-8(12)10-9(13)7(5)4-6/h1-2,4,11H,3H2,(H,10,12,13)
AKDDNFUCVZGVOI-UHFFFAOYSA-N
C1C2=C(C=C(C=C2)O)C(=O)NC1=O
C9H7NO3
C1C2=C(C=C(C=C2)O)C(=O)NC1=O
7-hydroxy-4H-isoquinoline-1,3-dione
7-hydroxy-1,2,3,4-tetrahydroisoquinoline-1,3-dione
null
null
null
InChI=1S/C54H33NO2S/c1-3-13-34(14-4-1)39-26-24-37(32-44(39)35-15-5-2-6-16-35)55(38-25-27-41-40-17-7-10-20-47(40)57-50(41)33-38)46-28-29-49-54(43-19-8-11-21-48(43)56-49)53(46)36-23-30-52-45(31-36)42-18-9-12-22-51(42)58-52/h1-33H
AKDGIPSWBNDYNV-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C(C3=CC=C4SC5=CC=CC=C5C4=C3)C(=CC=C12)N(C1=CC=C2C(OC3=CC=CC=C23)=C1)C1=CC(C2=CC=CC=C2)=C(C=C1)C1=CC=CC=C1
C54H33NO2S
O1C2=CC=CC=C2C2=C(C3=CC=C4SC5=CC=CC=C5C4=C3)C(=CC=C12)N(C1=CC=C2C(OC3=CC=CC=C23)=C1)C1=CC(C2=CC=CC=C2)=C(C=C1)C1=CC=CC=C1
null
N-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-N-{2-phenyl-[1,1'-biphenyl]-4-yl}-3-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
null
null
InChI=1S/C25H31N3O3S3/c1-18-11-12-20(31-2)23(17-18)34(29,30)27-15-8-4-3-7-14-26-25-28-24-19-9-5-6-10-21(19)32-16-13-22(24)33-25/h5-6,9-12,17,27H,3-4,7-8,13-16H2,1-2H3,(H,26,28)
AKDHRFGARXVCBI-UHFFFAOYSA-N
CC1=CC(=C(C=C1)OC)S(=O)(=O)NCCCCCCNC2=NC3=C(S2)CCSC4=CC=CC=C43
C25H31N3O3S3
CC1=CC(=C(C=C1)OC)S(=O)(=O)NCCCCCCNC2=NC3=C(S2)CCSC4=CC=CC=C43
N-[6-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)hexyl]-2-methoxy-5-methylbenzenesulfonamide
N-[6-({5,9-dithia-3-azatricyclo[8.4.0.0²,⁶]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl}amino)hexyl]-2-methoxy-5-methylbenzene-1-sulfonamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0001091","CHEMONTID:0000128","CHEMONTID:0003863","CHEMONTID:0001585","CHEMONTID:0004003","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0004139","CHEMONTID:000...
{"jp":1,"ep":2,"ca":1,"us":3}
null
InChI=1S/C22H38O4Se/c1-5-9-11-15-19(25-21(23)13-7-3)17-27-18-20(16-12-10-6-2)26-22(24)14-8-4/h7-8,13-14,19-20H,5-6,9-12,15-18H2,1-4H3/b13-7+,14-8+/t19-,20-/m1/s1
AKDIUFFDXCVIAP-OSILHCDGSA-N
CCCCC[C@H](C[Se]C[C@@H](CCCCC)OC(=O)\C=C\C)OC(=O)\C=C\C
C22H38O4Se
null
null
(2R)-1-{[(2R)-2-[(2E)-but-2-enoyloxy]heptyl]selanyl}heptan-2-yl (2E)-but-2-enoate
null
null
null
InChI=1S/C18H18ClN3O2S/c1-3-5-13-10-20-11-15(19)16(13)17-21-18(24-22-17)12-6-8-14(9-7-12)25(23)4-2/h6-11H,3-5H2,1-2H3
AKDNZVUBEAFORQ-UHFFFAOYSA-N
CCCC1=CN=CC(Cl)=C1C1=NOC(=N1)C1=CC=C(C=C1)[S](=O)CC
C18H18ClN3O2S
null
null
3-chloro-4-{5-[4-(ethanesulfinyl)phenyl]-1,2,4-oxadiazol-3-yl}-5-propylpyridine
null
null
null
InChI=1S/C21H23ClN6O2/c1-3-14-6-5-9-19(28-21(29)27(2)25-26-28)17(14)12-30-20-11-18(23-13-24-20)15-7-4-8-16(22)10-15/h5-6,9-11,13,16H,3-4,7-8,12H2,1-2H3
AKDOEZMXGPLLGL-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC=NC(=C1)C1=CC(Cl)CCC1
C21H23ClN6O2
null
null
1-[2-({[6-(3-chlorocyclohex-1-en-1-yl)pyrimidin-4-yl]oxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C36H36N8O2S/c45-20-18-42-14-16-43(17-15-42)25-27-8-4-10-29(22-27)39-35-37-13-12-31(40-35)34-33(41-36-44(34)19-21-47-36)28-9-5-11-30(24-28)38-32(46)23-26-6-2-1-3-7-26/h1-13,19,21-22,24,45H,14-18,20,23,25H2,(H,38,46)(H,37,39,40)
AKEBIGZXXSABEB-UHFFFAOYSA-N
OCCN1CCN(CC2=CC=CC(NC3=NC=CC(=N3)C3=C(N=C4SC=CN34)C3=CC(NC(=O)CC4=CC=CC=C4)=CC=C3)=C2)CC1
C36H36N8O2S
C1CN(CCN1CCO)CC2=CC(=CC=C2)NC3=NC=CC(=N3)C4=C(N=C5N4C=CS5)C6=CC(=CC=C6)NC(=O)CC7=CC=CC=C7
N-[3-[5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
N-[3-(5-{2-[(3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}phenyl)amino]pyrimidin-4-yl}imidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-phenylacetamide
{"alternativeParents":["CHEMONTID:0002363","CHEMONTID:0000285","CHEMONTID:0000284","CHEMONTID:0002673","CHEMONTID:0003282","CHEMONTID:0000185","CHEMONTID:0001262","CHEMONTID:0003899","CHEMONTID:0003357","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0000095","CHEMONTID:0001897","CHEMONTID:0001663","CHEMONTID:000034...
{"ca":1,"ep":1,"jp":1,"us":1,"wo":1}
null