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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/C17H21F2N3OS/c1-10-15(11-4-6-24-7-5-11)17(22(2)21-10)20-16-13(18)8-12(23-3)9-14(16)19/h8-9,11,20H,4-7H2,1-3H3
AYVGXSHWFSVHJJ-UHFFFAOYSA-N
COC1=CC(F)=C(NC2=C(C3CCSCC3)C(C)=NN2C)C(F)=C1
C17H21F2N3OS
null
null
N-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethyl-4-(thian-4-yl)-1H-pyrazol-5-amine
null
null
null
InChI=1S/C31H33F2NO4/c1-3-4-9-18-37-27-17-16-23(20-28(27)36-2)25-12-7-8-13-26(25)34-30(35)29(38-31(32)33)24-15-14-21-10-5-6-11-22(21)19-24/h5-6,10-11,14-17,19-20,25-26,29,31H,3,7-8,12-13,18H2,1-2H3,(H,34,35)
AYVNQMXNZSKKDK-UHFFFAOYSA-N
CCC#CCOC1=C(OC)C=C(C=C1)C1CCCCC1NC(=O)C(OC(F)F)C1=CC2=C(C=CC=C2)C=C1
C31H33F2NO4
CCC#CCOC1=C(OC)C=C(C=C1)C1CCCCC1NC(=O)C(OC(F)F)C1=CC2=C(C=CC=C2)C=C1
null
2-(difluoromethoxy)-N-{2-[3-methoxy-4-(pent-2-yn-1-yloxy)phenyl]cyclohexyl}-2-(naphthalen-2-yl)acetamide
null
null
null
InChI=1S/C24H20F3N3O2/c1-16-14-17-8-5-6-12-21(17)29(16)13-7-11-19(31)15-20-22(24(25,26)27)28-30(23(20)32)18-9-3-2-4-10-18/h2-13,15-16,31H,14H2,1H3/b13-7+,19-11-,20-15+
AYVPRKMABBVTKR-RQVGWWADSA-N
CC1CC2=CC=CC=C2N1/C=C/C=C(/C=C/3\C(=NN(C3=O)C4=CC=CC=C4)C(F)(F)F)\O
C24H20F3N3O2
CC1CC2=CC=CC=C2N1C=CC=C(C=C3C(=NN(C3=O)C4=CC=CC=C4)C(F)(F)F)O
(4E)-4-[(2Z,4E)-2-hydroxy-5-(2-methyl-2,3-dihydroindol-1-yl)penta-2,4-dienylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
(4E)-4-[(2Z,4E)-2-hydroxy-5-(2-methyl-2,3-dihydro-1H-indol-1-yl)penta-2,4-dien-1-ylidene]-1-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one
null
null
null
InChI=1S/C10H17NO/c1-3-4-10-5-6-11(7-8-12)9(10)2/h5-6,12H,3-4,7-8H2,1-2H3
AYVQOCWFPKIAMH-UHFFFAOYSA-N
CCCC1=C(N(C=C1)CCO)C
C10H17NO
CCCC1=C(N(C=C1)CCO)C
2-(2-methyl-3-propylpyrrol-1-yl)ethanol
2-(2-methyl-3-propyl-1H-pyrrol-1-yl)ethan-1-ol
null
null
null
InChI=1S/C24H29N/c1-23(2,3)19-12-14-21(24(4,5)6)22(16-19)25-20-13-11-17-9-7-8-10-18(17)15-20/h7-16,25H,1-6H3
AYVRPFYCHHHKTG-UHFFFAOYSA-N
CC(C)(C)C1=CC(NC2=CC3=C(C=CC=C3)C=C2)=C(C=C1)C(C)(C)C
C24H29N
null
null
N-(2,5-di-tert-butylphenyl)naphthalen-2-amine
null
null
null
InChI=1S/C31H47N7O5/c1-19-15-22(39)16-20(2)23(19)18-26(35-3)30(42)37-25(11-7-8-13-32)29(41)38-27(17-21-9-5-4-6-10-21)31(43)36-24(12-14-33)28(34)40/h4-6,9-10,15-16,24-27,35,39H,7-8,11-14,17-18,32-33H2,1-3H3,(H2,34,40)(H,36,43)(H,37,42)(H,38,41)/t24-,25+,26-,27-/m0/s1
AYVSIXSDZPOWSJ-XUJYPJAKSA-N
CN[C@@H](CC1=C(C)C=C(O)C=C1C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCN)C(N)=O
C31H47N7O5
null
null
(2R)-6-amino-N-[(1S)-1-{[(1S)-3-amino-1-carbamoylpropyl]carbamoyl}-2-phenylethyl]-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-(methylamino)propanamido]hexanamide
null
null
null
InChI=1S/C16H32O/c1-3-4-5-6-7-10-13-16(2)14-11-8-9-12-15-17/h14,17H,3-13,15H2,1-2H3
AYVWTSXRAFGWBJ-UHFFFAOYSA-N
CCCCCCCCC(C)=CCCCCCO
C16H32O
null
null
7-methylpentadec-6-en-1-ol
null
null
null
InChI=1S/C31H38N4/c1-4-11-30-32-28-22-25(16-17-29(28)35(30)24(2)3)23-33-18-20-34(21-19-33)31(26-12-7-5-8-13-26)27-14-9-6-10-15-27/h5-10,12-17,22,24,31H,4,11,18-21,23H2,1-3H3
AYVXCSQOWHOSLQ-UHFFFAOYSA-N
CCCC1=NC2=CC(CN3CCN(CC3)C(C3=CC=CC=C3)C3=CC=CC=C3)=CC=C2N1C(C)C
C31H38N4
CCCC1=NC2=CC(CN3CCN(CC3)C(C3=CC=CC=C3)C3=CC=CC=C3)=CC=C2N1C(C)C
null
5-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-1-(propan-2-yl)-2-propyl-1H-1,3-benzodiazole
null
null
null
InChI=1S/C25H24ClF2N3O/c1-2-3-4-5-18-32-30-24(25(27,28)31-17-16-29-19-31)22-12-8-20(9-13-22)6-7-21-10-14-23(26)15-11-21/h8-17,19H,2-5,18H2,1H3
AYWBHRYRWVMAJV-UHFFFAOYSA-N
CCCCCCON=C(C1=CC=C(C=C1)C#CC1=CC=C(Cl)C=C1)C(F)(F)N1C=CN=C1
C25H24ClF2N3O
null
null
(1-{4-[2-(4-chlorophenyl)ethynyl]phenyl}-2,2-difluoro-2-(1H-imidazol-1-yl)ethylidene)(hexyloxy)amine
null
null
null
InChI=1S/C32H20N2/c33-21-31-27-17-15-25(13-11-23-7-3-1-4-8-23)19-29(27)30-20-26(16-18-28(30)32(31)22-34)14-12-24-9-5-2-6-10-24/h1-20H
AYWCLSQNVWTTLG-UHFFFAOYSA-N
N#CC1=C2C=CC(C=CC3=CC=CC=C3)=CC2=C2C=C(C=CC3=CC=CC=C3)C=CC2=C1C#N
C32H20N2
null
null
3,6-bis(2-phenylethenyl)phenanthrene-9,10-dicarbonitrile
null
null
null
InChI=1S/C30H31N9O2/c1-41-17-22-13-28(39(37-22)27-14-24-19(12-20(27)15-31)8-9-34-29(24)32)30(40)36-21-6-7-25(35-16-21)23-4-2-3-5-26(23)38-11-10-33-18-38/h2-9,12-14,16,33H,10-11,15,17-18,31H2,1H3,(H2,32,34)(H,36,40)
AYWGGCQPGTXNPH-UHFFFAOYSA-N
COCC1=NN(C(=C1)C(=O)NC1=CN=C(C=C1)C1=C(C=CC=C1)N1CCNC1)C1=CC2=C(C=CN=C2N)C=C1CN
C30H31N9O2
null
null
1-[1-amino-6-(aminomethyl)isoquinolin-7-yl]-N-{6-[2-(imidazolidin-1-yl)phenyl]pyridin-3-yl}-3-(methoxymethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C25H33N5O5/c1-27-23(32)7-3-6-22-28-14-19(24(33)30(22)18-5-2-4-17(29-26)10-11-18)25(34)35-21-13-20(31)15-8-9-16(21)12-15/h13-16,18H,2-12,26H2,1H3,(H,27,32)
AYWIWRBEZDYENP-UHFFFAOYSA-N
CNC(=O)CCCC1=NC=C(C(=O)OC2=CC(=O)C3CCC2C3)C(=O)N1C1CCCC(CC1)=NN
C25H33N5O5
null
null
4-oxobicyclo[3.2.1]oct-2-en-2-yl 1-(4-hydrazinylidenecycloheptyl)-2-[3-(methylcarbamoyl)propyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C25H23ClF2N4O3S/c1-4-14-13-36-23(26)22(14)15-8-9-20(21(10-15)34-3)35-12-17-16(18-11-25(18,27)28)6-5-7-19(17)32-24(33)31(2)29-30-32/h5-10,13,18H,4,11-12H2,1-3H3
AYWLNBZJSXHJIJ-UHFFFAOYSA-N
CCC1=CSC(Cl)=C1C1=CC(OC)=C(OCC2=C(C=CC=C2N2N=NN(C)C2=O)C2CC2(F)F)C=C1
C25H23ClF2N4O3S
null
null
1-(2-{[4-(2-chloro-4-ethylthiophen-3-yl)-2-methoxyphenoxy]methyl}-3-(2,2-difluorocyclopropyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H17Br3N4O/c1-11-7-13(26-18(22)9-17(21)25-26)10-23-16(11)8-12(2)24-19(27)14-5-3-4-6-15(14)20/h3-7,9-10,12H,8H2,1-2H3,(H,24,27)
AYWNRMIKJOLREK-UHFFFAOYSA-N
CC(CC1=NC=C(C=C1C)N1N=C(Br)C=C1Br)NC(=O)C1=C(Br)C=CC=C1
C19H17Br3N4O
null
null
2-bromo-N-{1-[5-(3,5-dibromo-1H-pyrazol-1-yl)-3-methylpyridin-2-yl]propan-2-yl}benzamide
null
null
null
InChI=1S/C18H11F7N2O2/c19-11-1-9(2-12(20)4-11)13(5-16(28)29-8-18(23,24)25)14(6-26)10-3-15(21)17(22)27-7-10/h1-4,7,13-14H,5,8H2/t13-,14+/m0/s1
AYWQUNKIRPOITL-UONOGXRCSA-N
FC1=CC(=CC(F)=C1)[C@H](CC(=O)OCC(F)(F)F)[C@H](C#N)C1=CN=C(F)C(F)=C1
C18H11F7N2O2
null
null
2,2,2-trifluoroethyl (3R,4S)-4-cyano-3-(3,5-difluorophenyl)-4-(5,6-difluoropyridin-3-yl)butanoate
null
null
null
InChI=1S/C24H20F2N2O7/c1-13-11-28(24(32)27-21(13)29)20-10-18(35-23(31)15-4-8-17(26)9-5-15)19(34-20)12-33-22(30)14-2-6-16(25)7-3-14/h2-9,11,18-20H,10,12H2,1H3,(H,27,29,32)/t18-,19+,20+/m0/s1
AYWVCMSJRXTRGN-XUVXKRRUSA-N
CC1=CN([C@H]2C[C@H](OC(=O)C3=CC=C(F)C=C3)[C@@H](COC(=O)C3=CC=C(F)C=C3)O2)C(=O)NC1=O
C24H20F2N2O7
null
null
(2R,3S,5R)-2-[(4-fluorobenzoyloxy)methyl]-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl 4-fluorobenzoate
null
null
null
InChI=1S/C21H20FN5OS/c1-3-19-27(20(28)13(2)29-19)18-11-14(7-9-23-18)17-8-10-24-21(26-17)25-16-6-4-5-15(22)12-16/h4-13,19H,3H2,1-2H3,(H,24,25,26)
AYWVKYIHJPEBFQ-UHFFFAOYSA-N
CCC1SC(C)C(=O)N1C1=CC(=CC=N1)C1=NC(NC2=CC(F)=CC=C2)=NC=C1
C21H20FN5OS
null
null
2-ethyl-3-(4-{2-[(3-fluorophenyl)amino]pyrimidin-4-yl}pyridin-2-yl)-5-methyl-1,3-thiazolidin-4-one
null
null
null
InChI=1S/C10H4.2C5H5.2C2H8P2.2Fe/c1-3-9-5-7-10(4-2)8-6-9;2*1-2-4-5-3-1;2*3-1-2-4;;/h5-8H;2*1-5H;2*1-4H2;;/q-2;2*-1;;;;+5
AYWXLXJUHLSNLC-UHFFFAOYSA-N
[Fe]123456([C-]#CC7=CC=C(C=C7)C#[C-][Fe+5]789%10%11%12[PH2]CC[PH2]7)[CH]7=[CH]1[CH]2=[CH]3[CH-]47.[CH-]81[CH]9=[CH]%10[CH]%11=[CH]%121.C(C[PH2]5)[PH2]6 |c:5,7,18,22,30,34,t:3,(10.86,5.58,;9.09,5.58,;8.21,5.58,;7.32,5.58,;6.49,6.06,;5.66,5.58,;5.66,4.62,;6.49,4.14,;7.32,4.62,;4.77,4.62,;3.89,4.62,;2.12,4.62,;.59,7.58,;1...
C24H30Fe2P4
[Fe]123456([C-]#CC7=CC=C(C=C7)C#[C-][Fe+5]789%10%11%12[PH2]CC[PH2]7)[CH]7=[CH]1[CH]2=[CH]3[CH-]47.[CH-]81[CH]9=[CH]%10[CH]%11=[CH]%121.C(C[PH2]5)[PH2]6
null
null
null
null
null
InChI=1S/C18H11BrO3/c1-21-17-14-10-6-2-5-9-13(10)18(20)22-16(14)12-8-4-3-7-11(12)15(17)19/h2-9H,1H3
AYWYZZBZYVZARU-UHFFFAOYSA-N
COC1=C2C(OC(=O)C3=CC=CC=C23)=C2C=CC=CC2=C1Br
C18H11BrO3
null
null
17-bromo-18-methoxy-9-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(18),2,4,6,10,12,14,16-octaen-8-one
null
null
null
InChI=1S/C10H7ClN2O3/c11-6-3-5-1-2-15-8(5)7(4-6)9-12-13-10(14)16-9/h3-4H,1-2H2,(H,13,14)
AYWZMFWXMUZADG-UHFFFAOYSA-N
C1COC2=C1C=C(C=C2C3=NNC(=O)O3)Cl
C10H7ClN2O3
C1COC2=C1C=C(C=C2C3=NNC(=O)O3)Cl
5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3H-1,3,4-oxadiazol-2-one
5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one
{"alternativeParents":["CHEMONTID:0000128","CHEMONTID:0002448","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0002925","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004189","intermediateNodes":[],"kingdom":"CHEMONT...
{"ca":1,"cn":3,"de":2,"ep":3,"fr":2,"jp":3,"us":2,"wo":2}
null
InChI=1S/C10H5Br3Cl2N2/c11-8-9(12)16-17(10(8)13)4-5-1-2-6(14)7(15)3-5/h1-3H,4H2
AYXBQVJPXJKTEU-UHFFFAOYSA-N
ClC1=C(Cl)C=C(CN2N=C(Br)C(Br)=C2Br)C=C1
C10H5Br3Cl2N2
null
null
3,4,5-tribromo-1-[(3,4-dichlorophenyl)methyl]-1H-pyrazole
null
null
null
InChI=1S/C26H37FO2/c1-3-5-6-7-9-20-14-15-21-22-16-24(19-12-10-18(8-4-2)11-13-19)29-26(22)23(27)17-25(21)28-20/h16-20H,3-15H2,1-2H3/t18-,19-,20?
AYXCONAYCFEZPM-ORXZLVCASA-N
CCCCCCC1CCC2=C(O1)C=C(F)C1=C2C=C(O1)[C@H]1CC[C@H](CCC)CC1
C26H37FO2
null
null
7-fluoro-11-hexyl-4-[(1s,4r)-4-propylcyclohexyl]-5,10-dioxatricyclo[7.4.0.0²,⁶]trideca-1(9),2(6),3,7-tetraene
null
null
null
InChI=1S/C13H14O6.2C8H19N/c1-3-19-13(18)9-5-7(2)4-8(6-9)10(11(14)15)12(16)17;2*1-6-9(7(2)3)8(4)5/h4-6,10H,3H2,1-2H3,(H,14,15)(H,16,17);2*7-8H,6H2,1-5H3
AYXDQGWBRKAWAZ-UHFFFAOYSA-N
CCN(C(C)C)C(C)C.CCN(C(C)C)C(C)C.CCOC(=O)C1=CC(C)=CC(=C1)C(C(O)=O)C(O)=O
C29H52N2O6
null
null
2-[3-(ethoxycarbonyl)-5-methylphenyl]propanedioic acid; bis(ethylbis(propan-2-yl)amine)
null
null
null
InChI=1S/C51H36N4/c1-51(2)45-32-38(54(35-16-7-4-8-17-35)36-27-29-52-30-28-36)23-25-43(45)47-41-20-12-11-19-40(41)44-31-37(22-24-42(44)48(47)51)55-46-26-21-33-13-9-10-18-39(33)49(46)53-50(55)34-14-5-3-6-15-34/h3-32H,1-2H3
AYXGCEWLMBXFGZ-UHFFFAOYSA-N
CC1(C)C2=CC(=CC=C2C2=C3C=CC=CC3=C3C=C(C=CC3=C12)N1C2=C(N=C1C1=CC=CC=C1)C1=CC=CC=C1C=C2)N(C1=CC=CC=C1)C1=CC=NC=C1
C51H36N4
null
null
N-(13,13-dimethyl-3-{2-phenyl-3H-naphtho[1,2-d]imidazol-3-yl}-13H-indeno[1,2-l]phenanthren-11-yl)-N-phenylpyridin-4-amine
null
null
null
InChI=1S/C29H20Cl2F9N5O5/c1-12(27(32,33)34)9-18(46)48-24(14-5-3-2-4-6-14)49-26(47)42-23-19(13-7-8-13)20(22-41-25(50-44-22)29(38,39)40)43-45(23)21-16(30)10-15(11-17(21)31)28(35,36)37/h2-6,10-13,24H,7-9H2,1H3,(H,42,47)
AYXJGFSUMHGNHM-UHFFFAOYSA-N
CC(CC(=O)OC(OC(=O)NC1=C(C2CC2)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C1=NOC(=N1)C(F)(F)F)C1=CC=CC=C1)C(F)(F)F
C29H20Cl2F9N5O5
null
null
[({4-cyclopropyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-5-yl}carbamoyl)oxy](phenyl)methyl 4,4,4-trifluoro-3-methylbutanoate
null
null
null
InChI=1S/C22H18ClF3N6O3/c1-4-14-6-5-7-18(32-21(33)30(3)28-29-32)16(14)12-34-19-9-8-15(10-17(19)23)31-13(2)27-11-20(31)35-22(24,25)26/h4-11H,1,12H2,2-3H3
AYXLFUCJNONLMN-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C=C2)N2C(C)=NC=C2OC(F)(F)F)C(C=C)=CC=C1
C22H18ClF3N6O3
null
null
1-[2-({2-chloro-4-[2-methyl-5-(trifluoromethoxy)-1H-imidazol-1-yl]phenoxy}methyl)-3-ethenylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H23BN2O7/c1-4-6-7-12-31-21-11-8-16(13-22(21)30-3)14-33-25-19(5-2)23-17-15-32-24(27)18(17)9-10-20(23)26(28)29/h5,8-11,13,27H,2,4,12,14-15H2,1,3H3
AYXMIHGLZQFPGA-UHFFFAOYSA-N
CCC#CCOC1=C(OC)C=C(CON=C(C=C)C2=C3COB(O)C3=CC=C2[N](=O)=O)C=C1
C23H23BN2O7
null
null
4-[1-({[3-methoxy-4-(pent-2-yn-1-yloxy)phenyl]methoxy}imino)prop-2-en-1-yl]-5-nitro-1,3-dihydro-2,1-benzoxaborol-1-ol
null
null
null
InChI=1S/C26H20ClF4NS2/c1-16-13-19(9-10-22(16)28)32-24(34-20-14-17-5-2-3-6-18(17)15-20)11-12-33-23-8-4-7-21(25(23)27)26(29,30)31/h2-13,20H,14-15H2,1H3/b12-11+,32-24?
AYXPOGWHFXYAJH-SVIVHJIMSA-N
CC1=C(F)C=CC(=C1)N=C(SC1CC2=CC=CC=C2C1)\C=C\SC1=C(Cl)C(=CC=C1)C(F)(F)F
C26H20ClF4NS2
null
null
(2E)-3-{[2-chloro-3-(trifluoromethyl)phenyl]sulfanyl}-1-(2,3-dihydro-1H-inden-2-ylsulfanyl)-N-(4-fluoro-3-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C23H22Cl2F2OS/c1-11-7-12(2)15(10-14(11)18-16(26)8-13(24)9-17(18)27)19-20(25)22(3,4)29-23(5,6)21(19)28/h7-10H,1-6H3
AYXQOEXGMIBWCW-UHFFFAOYSA-N
CC1=CC(C)=C(C=C1C1=C(Cl)C(C)(C)SC(C)(C)C1=O)C1=C(F)C=C(Cl)C=C1F
C23H22Cl2F2OS
null
null
5-chloro-4-{4'-chloro-2',6'-difluoro-4,6-dimethyl-[1,1'-biphenyl]-3-yl}-2,2,6,6-tetramethyl-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C31H57N7O9/c1-11-16(6)23(37-27(42)21(32)12-14(2)3)29(44)38-24(20(10)39)30(45)34-17(7)25(40)33-18(8)26(41)36-22(13-15(4)5)28(43)35-19(9)31(46)47/h14-24,39H,11-13,32H2,1-10H3,(H,33,40)(H,34,45)(H,35,43)(H,36,41)(H,37,42)(H,38,44)(H,46,47)/t16-,17-,18-,19-,20+,21-,22-,23-,24-/m0/s1
AYXVJJKULJDIRJ-KSVYWVJLSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(O)=O
C31H57N7O9
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-amino-4-methylpentanamido]-3-methylpentanamido]-3-hydroxybutanamido]propanamido]propanamido]-4-methylpentanamido]propanoic acid
null
null
null
InChI=1S/C22H46O6Si2/c1-21(2,3)29(7,8)27-13-11-23-17-15-25-20-18(16-26-19(17)20)24-12-14-28-30(9,10)22(4,5)6/h17-20H,11-16H2,1-10H3/t17-,18+,19-,20-/m1/s1
AYYBDPDXVLRDCQ-IYWMVGAKSA-N
CC(C)(C)[Si](C)(C)OCCO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OCCO[Si](C)(C)C(C)(C)C
C22H46O6Si2
CC(C)(C)[Si](C)(C)OCCOC1COC2C1OCC2OCCO[Si](C)(C)C(C)(C)C
2-[[(3S,3aR,6R,6aR)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethoxy-tert-butyl-dimethylsilane
(2-{[(3S,3aR,6R,6aR)-6-{2-[(tert-butyldimethylsilyl)oxy]ethoxy}-hexahydrofuro[3,2-b]furan-3-yl]oxy}ethoxy)(tert-butyl)dimethylsilane
null
null
null
InChI=1S/C8H7NO2/c9-8(11)7-3-1-2-6(4-7)5-10/h1-5H,(H2,9,11)
AYYCJLDODRZCOB-UHFFFAOYSA-N
NC(=O)C1=CC(C=O)=CC=C1
C8H7NO2
NC(=O)c1cccc(C=O)c1
3-formylbenzamide
3-formylbenzamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000321","CHEMONTID:0001345","CHEMONTID:0001662","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Benzamide","Benzoyl","Benzaldehyde","Aryl-aldehyde","Primary carboxylic acid amide","Carboxamide group","Carboxylic acid derivative","Or...
{"de":1,"no":1,"fi":3,"jp":9,"wo":19,"cn":1,"ep":15,"gb":1,"fr":3,"ca":7,"us":27}
null
InChI=1S/C11H17N/c1-8-4-5-11(10(8)3)9(2)6-7-12/h9,11H,4-6H2,1-3H3
AYYGQKFYEKMZCZ-UHFFFAOYSA-N
CC(CC#N)C1CCC(C)=C1C
C11H17N
CC1=C(C(CC1)C(C)CC#N)C
3-(2,3-dimethylcyclopent-2-en-1-yl)butanenitrile
3-(2,3-dimethylcyclopent-2-en-1-yl)butanenitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000362","CHEMONTID:0004150"],"substituents":["Monocyclic monoterpenoid","Nitrile","Carbonitrile","Organic nitrogen compound","Cyanide","Hydrocarbon derivative","Organonitrogen compound","Aliphatic homomonocyclic compound"],"superclass":"CHEMONTID:0000012","subcl...
{"wo":4,"ep":1,"ca":1,"us":5}
null
InChI=1S/C32H42O8/c1-5-37-29(33)25-19-17-23(21-27(25)31(35)39-7-3)15-13-11-9-10-12-14-16-24-18-20-26(30(34)38-6-2)28(22-24)32(36)40-8-4/h17-22H,5-16H2,1-4H3
AYYPTAHDHHSYJE-UHFFFAOYSA-N
CCOC(=O)C1=C(C=C(C=C1)CCCCCCCCC2=CC(=C(C=C2)C(=O)OCC)C(=O)OCC)C(=O)OCC
C32H42O8
CCOC(=O)C1=C(C=C(C=C1)CCCCCCCCC2=CC(=C(C=C2)C(=O)OCC)C(=O)OCC)C(=O)OCC
diethyl 4-[8-[3,4-bis(ethoxycarbonyl)phenyl]octyl]benzene-1,2-dicarboxylate
1,2-diethyl 4-{8-[3,4-bis(ethoxycarbonyl)phenyl]octyl}benzene-1,2-dicarboxylate
null
{"us":2}
null
InChI=1S/C3H6O2.Ar/c1-2-5-3-4;/h3H,2H2,1H3;
AYYRYCRCUVDEHU-UHFFFAOYSA-N
[Ar].CCOC=O
C3H6ArO2
null
null
ethyl formate argon
null
null
null
InChI=1S/C25H28N6O3/c32-21(33)15-31-16-28-22-23(26-14-20-7-4-12-34-20)29-25(30-24(22)31)27-13-17-8-10-19(11-9-17)18-5-2-1-3-6-18/h4,7-12,16,18H,1-3,5-6,13-15H2,(H,32,33)(H2,26,27,29,30)
AYYSCPOKTGEQMR-UHFFFAOYSA-N
C1CCC(CC1)C2=CC=C(C=C2)CNC3=NC(=C4C(=N3)N(C=N4)CC(=O)O)NCC5=CC=CO5
C25H28N6O3
C1CCC(CC1)C2=CC=C(C=C2)CNC3=NC(=C4C(=N3)N(C=N4)CC(=O)O)NCC5=CC=CO5
2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid
2-(2-{[(4-cyclohexylphenyl)methyl]amino}-6-{[(furan-2-yl)methyl]amino}-9H-purin-9-yl)acetic acid
{"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0002673","CHEMONTID:0001262","CHEMONTID:0002311","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000244...
{"us":1,"wo":2}
null
InChI=1S/C24H26Cl2FNS2/c1-3-22(17-6-4-5-7-17)30-24(28-19-9-10-21(27)20(26)15-19)12-13-29-23-11-8-18(25)14-16(23)2/h8-15,17,22H,3-7H2,1-2H3/b13-12+,28-24?
AYYVNGQWADDGFC-OYEYTNQJSA-N
CCC(SC(\C=C\SC1=C(C)C=C(Cl)C=C1)=NC1=CC(Cl)=C(F)C=C1)C1CCCC1
C24H26Cl2FNS2
null
null
(2E)-3-[(4-chloro-2-methylphenyl)sulfanyl]-N-(3-chloro-4-fluorophenyl)-1-[(1-cyclopentylpropyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C18H18N2OS2/c1-3-22-18-16(17(21)19-11-13-7-6-10-23-13)12(2)14-8-4-5-9-15(14)20-18/h4-10H,3,11H2,1-2H3,(H,19,21)
AYYXMMBTPXLNMB-UHFFFAOYSA-N
CCSC1=NC2=C(C=CC=C2)C(C)=C1C(=O)NCC1=CC=CS1
C18H18N2OS2
CCSC1=NC2=CC=CC=C2C(=C1C(=O)NCC3=CC=CS3)C
2-ethylsulfanyl-4-methyl-N-(thiophen-2-ylmethyl)quinoline-3-carboxamide
2-(ethylsulfanyl)-4-methyl-N-[(thiophen-2-yl)methyl]quinoline-3-carboxamide
{"alternativeParents":["CHEMONTID:0001322","CHEMONTID:0004152","CHEMONTID:0003863","CHEMONTID:0004020","CHEMONTID:0002448","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
{"ca":1,"cn":1,"jp":2,"us":1}
null
InChI=1S/C14H16N2O2/c1-10-4-5-11(2)16(10)15-14(17)12-6-8-13(18-3)9-7-12/h4-9H,1-3H3,(H,15,17)
AYYZGYMSHYHIOC-UHFFFAOYSA-N
CC1=CC=C(N1NC(=O)C2=CC=C(C=C2)OC)C
C14H16N2O2
CC1=CC=C(N1NC(=O)C2=CC=C(C=C2)OC)C
N-(2,5-dimethylpyrrol-1-yl)-4-methoxybenzamide
N-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methoxybenzamide
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000321","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0000265","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000176","intermediateNodes":[...
null
null
InChI=1S/C13H12Cl3N3O2/c1-7(21-11-4-3-8(14)5-9(11)15)13(20)17-10-6-19(2)18-12(10)16/h3-7H,1-2H3,(H,17,20)
AYZANWZXKOSNIG-UHFFFAOYSA-N
CC(OC1=C(Cl)C=C(Cl)C=C1)C(=O)NC1=CN(C)N=C1Cl
C13H12Cl3N3O2
null
null
N-(3-chloro-1-methyl-1H-pyrazol-4-yl)-2-(2,4-dichlorophenoxy)propanamide
null
null
null
InChI=1S/C11H12BrF2NO3S/c1-19(16,17)18-10(4-7-5-11(7,13)14)9-3-2-8(12)6-15-9/h2-3,6-7,10H,4-5H2,1H3
AYZBEYHPLSLFHC-UHFFFAOYSA-N
C[S](=O)(=O)OC(CC1CC1(F)F)C1=CC=C(Br)C=N1
C11H12BrF2NO3S
CS(=O)(=O)OC(CC1CC1(F)F)C2=NC=C(C=C2)Br
[1-(5-bromopyridin-2-yl)-2-(2,2-difluorocyclopropyl)ethyl] methanesulfonate
1-(5-bromopyridin-2-yl)-2-(2,2-difluorocyclopropyl)ethyl methanesulfonate
null
null
null
InChI=1S/C19H6F9IN2O3/c20-9-2-1-7(12(22)13(9)23)16(32)8-5-31(17(33)19(26,27)28)30-15(8)6-3-10(21)14(29)11(4-6)34-18(24)25/h1-5,18H
AYZBXAVMGAYWQL-UHFFFAOYSA-N
FC(F)OC1=C(I)C(F)=CC(=C1)C1=NN(C=C1C(=O)C1=C(F)C(F)=C(F)C=C1)C(=O)C(F)(F)F
C19H6F9IN2O3
null
null
1-{3-[3-(difluoromethoxy)-5-fluoro-4-iodophenyl]-4-(2,3,4-trifluorobenzoyl)-1H-pyrazol-1-yl}-2,2,2-trifluoroethan-1-one
null
null
null
InChI=1S/C28H23F3N8O2/c1-4-5-18-22-23(38-37-18)27(36-24(35-22)20-21(16-10-11-16)32-14-33-26(20)40-3)41-13-15-6-8-17(9-7-15)25-34-19(12-39(25)2)28(29,30)31/h1,6-9,12,14,16H,5,10-11,13H2,2-3H3,(H,37,38)
AYZBZTUIBDVRTG-UHFFFAOYSA-N
COC1=C(C2=NC(OCC3=CC=C(C=C3)C3=NC(=CN3C)C(F)(F)F)=C3NN=C(CC#C)C3=N2)C(=NC=N1)C1CC1
C28H23F3N8O2
COC1=C(C2=NC(OCC3=CC=C(C=C3)C3=NC(=CN3C)C(F)(F)F)=C3NN=C(CC#C)C3=N2)C(=NC=N1)C1CC1
null
4-cyclopropyl-6-methoxy-5-[7-({4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenyl}methoxy)-3-(prop-2-yn-1-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrimidine
null
null
null
InChI=1S/C22H34N4O7/c1-6-26(12-15-10-11-30-13-15)20(24-14-23)25(5)21(29)32-19(18(28)33-22(2,3)4)31-17(27)16-8-7-9-16/h15-16,19H,6-13H2,1-5H3/b24-20-
AYZCZUIZCQQTTO-GFMRDNFCSA-N
CCN(CC1CCOC1)C(=N/C#N)\N(C)C(=O)OC(OC(=O)C1CCC1)C(=O)OC(C)(C)C
C22H34N4O7
CCN(CC1CCOC1)C(=NC#N)N(C)C(=O)OC(OC(=O)C1CCC1)C(=O)OC(C)(C)C
null
tert-butyl 2-({[(E)-N'-cyano-N-ethyl-N-[(oxolan-3-yl)methyl]carbamimidoyl](methyl)carbamoyl}oxy)-2-[(E)-cyclobutanecarbonyloxy]acetate
null
null
null
InChI=1S/C16H9Cl2FN2O4/c17-5-1-2-6-23-15-13-11(24-16-20-7-9(18)8-21-16)4-3-10(19)12(13)14(22)25-15/h3-4,7-8,15H,2,6H2
AYZFHOFGEIMTQY-UHFFFAOYSA-N
FC1=C2C(=O)OC(OCCC#CCl)C2=C(OC2=NC=C(Cl)C=N2)C=C1
C16H9Cl2FN2O4
null
null
3-[(4-chlorobut-3-yn-1-yl)oxy]-4-[(5-chloropyrimidin-2-yl)oxy]-7-fluoro-1,3-dihydro-2-benzofuran-1-one
null
null
null
InChI=1S/C47H85N13O11.C2HF3O2/c1-13-19-31(40(65)55-36(27(7)14-2)42(67)54-32(20-17-22-51-47(48)49)46(71)60-23-18-21-33(60)41(66)50-16-4)53-44(69)38(29(9)61)57-43(68)37(28(8)15-3)56-45(70)39(26(5)6)59(12)35(64)24-52-34(63)25-58(11)30(10)62;3-2(4,5)1(6)7/h26-29,31-33,36-39,61H,13-25H2,1-12H3,(H,50,66)(H,52,63)(H,53,69)(H,...
AYZFIDJVMSLPRS-FWSSWMPLSA-N
OC(=O)C(F)(F)F.CCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](C(C)C)N(C)C(=O)CNC(=O)CN(C)C(C)=O)[C@H](C)CC)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC
C49H86F3N13O13
null
null
(2S)-1-[(2S)-5-carbamimidamido-2-[(2S,3S)-2-[(2S)-2-[(2S,3R)-3-hydroxy-2-[(2R,3R)-3-methyl-2-[(2R)-3-methyl-2-{N-methyl-2-[2-(N-methylacetamido)acetamido]acetamido}butanamido]pentanamido]butanamido]pentanamido]-3-methylpentanamido]pentanoyl]-N-ethylpyrrolidine-2-carboxamide; trifluoroacetic acid
null
null
null
InChI=1S/C25H31Cl2N3O/c1-18-5-3-6-19(2)30(18)25(31)21-8-4-7-20(15-21)17-28-11-13-29(14-12-28)22-9-10-23(26)24(27)16-22/h4,7-10,15-16,18-19H,3,5-6,11-14,17H2,1-2H3/t18-,19+
AYZHMYAXWCPXBS-KDURUIRLSA-N
C[C@H]1CCC[C@@H](C)N1C(=O)C1=CC=CC(CN2CCN(CC2)C2=CC(Cl)=C(Cl)C=C2)=C1
C25H31Cl2N3O
CC1CCCC(C)N1C(=O)C1=CC=CC(CN2CCN(CC2)C2=CC(Cl)=C(Cl)C=C2)=C1
null
1-(3,4-dichlorophenyl)-4-({3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]phenyl}methyl)piperazine
null
null
null
InChI=1S/C20H17F3N2O2S/c1-11-7-25-8-16(20(11)23)15(6-24)14(5-19(26)27-13-9-28-10-13)12-2-3-17(21)18(22)4-12/h2-4,7-8,13-15H,5,9-10H2,1H3/t14-,15+/m1/s1
AYZIRBDAXLSSFG-CABCVRRESA-N
CC1=C(F)C(=CN=C1)[C@@H](C#N)[C@H](CC(=O)OC1CSC1)C1=CC(F)=C(F)C=C1
C20H17F3N2O2S
null
null
thietan-3-yl (3S,4S)-4-cyano-3-(3,4-difluorophenyl)-4-(4-fluoro-5-methylpyridin-3-yl)butanoate
null
null
null
InChI=1S/C17H23NO/c1-5-12-17(19,13-6-2)14-11-15-7-9-16(10-8-15)18(3)4/h5-11,14,19H,1-2,12-13H2,3-4H3/b14-11+
AYZJOHFFGBFNKI-SDNWHVSQSA-N
CN(C)C1=CC=C(C=C1)/C=C/C(CC=C)(CC=C)O
C17H23NO
CN(C)C1=CC=C(C=C1)C=CC(CC=C)(CC=C)O
4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]hepta-1,6-dien-4-ol
4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]hepta-1,6-dien-4-ol
{"alternativeParents":["CHEMONTID:0000037","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0001670","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002754","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","substituents":["Cinnamyl alcohol","Styrene","Terti...
null
null
InChI=1S/C18H14F6N4O3S/c1-3-32(30)16-14(26-13-5-4-10(9-28(13)16)17(19,20)21)27(2)15(29)11-8-25-7-6-12(11)31-18(22,23)24/h4-9H,3H2,1-2H3
AYZJOHWEZYEELY-UHFFFAOYSA-N
CC[S](=O)C1=C(N=C2C=CC(=CN12)C(F)(F)F)N(C)C(=O)C1=CN=CC=C1OC(F)(F)F
C18H14F6N4O3S
null
null
N-[3-(ethanesulfinyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-N-methyl-4-(trifluoromethoxy)pyridine-3-carboxamide
null
null
null
InChI=1S/C61H37NO3/c1-3-13-38(14-4-1)39-23-32-55-50(35-39)48-30-28-44(37-58(48)64-55)62(43-29-33-56-51(36-43)59-57(63-56)34-31-49-47-19-9-12-22-54(47)65-60(49)59)42-26-24-41(25-27-42)61(40-15-5-2-6-16-40)52-20-10-7-17-45(52)46-18-8-11-21-53(46)61/h1-37H
AYZJZOHGRFJJFV-UHFFFAOYSA-N
O1C2=CC=C(C=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1)C1=CC=C2OC3=C(C4=C(C=C3)C3=CC=CC=C3O4)C2=C1)C1=CC=CC=C1
C61H37NO3
O1C2=CC=C(C=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1)C1=CC=C2OC3=C(C4=C(C=C3)C3=CC=CC=C3O4)C2=C1)C1=CC=CC=C1
null
N-{12-phenyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-N-[4-(9-phenyl-9H-fluoren-9-yl)phenyl]-9,20-dioxapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁴,¹⁹]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-5-amine
null
null
null
InChI=1S/C30H20BrNO/c31-26-19-20-28-30(25-13-7-8-14-27(25)33-28)29(26)21-15-17-24(18-16-21)32(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-20H
AYZLAMHBPVQMBM-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)C4=C(C=CC5=C4C6=CC=CC=C6O5)Br
C30H20BrNO
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)C4=C(C=CC5=C4C6=CC=CC=C6O5)Br
4-(2-bromodibenzofuran-1-yl)-N,N-diphenylaniline
4-{4-bromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}-N,N-diphenylaniline
null
null
null
InChI=1S/C23H15Cl3F6N6O2S/c24-13-1-3-14(4-2-13)34-21(39)37-7-5-36(6-8-37)20-19(41(40)23(30,31)32)17(11-33)35-38(20)18-15(25)9-12(10-16(18)26)22(27,28)29/h1-4,9-10H,5-8H2,(H,34,39)
AYZLSQQNRZJYTQ-UHFFFAOYSA-N
FC(F)(F)C1=CC(Cl)=C(N2N=C(C#N)C(=C2N2CCN(CC2)C(=O)NC2=CC=C(Cl)C=C2)[S](=O)C(F)(F)F)C(Cl)=C1
C23H15Cl3F6N6O2S
FC(F)(F)C1=CC(Cl)=C(N2N=C(C#N)C(=C2N2CCN(CC2)C(=O)NC2=CC=C(Cl)C=C2)S(=O)C(F)(F)F)C(Cl)=C1
null
N-(4-chlorophenyl)-4-{3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfinyl-1H-pyrazol-5-yl}piperazine-1-carboxamide
null
null
null
InChI=1S/C8H14O2/c1-8(10)3-2-5-4-6(9)7(5)8/h5-7,9-10H,2-4H2,1H3/t5-,6+,7-,8-/m0/s1
AYZMVJYPEFMXOE-BAWJVQPRSA-N
[H][C@]12C[C@@H](O)[C@@]1([H])[C@@](C)(O)CC2
C8H14O2
[H]C12CC(O)C1([H])C(C)(O)CC2
(1S,4S,5S,6R)-4-methylbicyclo[3.2.0]heptane-4,6-diol
(1S,2S,5S,7R)-2-methylbicyclo[3.2.0]heptane-2,7-diol
null
null
null
InChI=1S/C21H12BrCl2IN6OS/c1-30-21(32)31(29-28-30)18-4-2-3-17(25)13(18)10-33-19-8-16(24)11(7-14(19)22)20-12(9-26)15(23)5-6-27-20/h2-8H,10H2,1H3
AYZNXCVESLZHFQ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(Br)C=C(C(Cl)=C2)C2=C(C#N)C(Cl)=CC=N2)C(I)=CC=C1
C21H12BrCl2IN6OS
null
null
2-[5-bromo-2-chloro-4-({[2-iodo-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)phenyl]-4-chloropyridine-3-carbonitrile
null
null
null
InChI=1S/C22H28F3N3O/c23-22(24,25)17-4-3-5-19(8-17)28-12-15-10-27(11-16(15)13-28)14-18-9-21(20(29)26-18)6-1-2-7-21/h3-5,8,15-16,18H,1-2,6-7,9-14H2,(H,26,29)
AYZOJRJQULVQQQ-UHFFFAOYSA-N
FC(F)(F)C1=CC=CC(=C1)N1CC2CN(CC3CC4(CCCC4)C(=O)N3)CC2C1
C22H28F3N3O
null
null
3-({5-[3-(trifluoromethyl)phenyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl}methyl)-2-azaspiro[4.4]nonan-1-one
null
null
null
InChI=1S/C25H24ClN5O9S3/c1-3-30(14-18-13-28-24(26)42-18)20(15-31(35)36)29(2)25(34)40-23(22(33)41-17-7-5-4-6-8-17)39-21(32)16-9-11-19(12-10-16)43(27,37)38/h4-13,15,23H,3,14H2,1-2H3,(H2,27,37,38)/b20-15-
AYZOQLGRUZRNFY-HKWRFOASSA-N
CCN(CC1=CN=C(Cl)S1)C(=C/[N](=O)=O)\N(C)C(=O)OC(OC(=O)C1=CC=C(C=C1)[S](N)(=O)=O)C(=O)SC1=CC=CC=C1
C25H24ClN5O9S3
CCN(CC1=CN=C(Cl)S1)C(=CN(=O)=O)N(C)C(=O)OC(OC(=O)C1=CC=C(C=C1)S(N)(=O)=O)C(=O)SC1=CC=CC=C1
null
1-({[(E)-1-{[(2-chloro-1,3-thiazol-5-yl)methyl](ethyl)amino}-2-nitroethenyl](methyl)carbamoyl}oxy)-2-oxo-2-(phenylsulfanyl)ethyl 4-sulfamoylbenzoate
null
null
null
InChI=1S/C50H75N11O16/c1-27(2)42(50(77)60-37(25-39(66)67)43(70)54-26-40(68)69)61-48(75)36(24-30-15-17-31(63)18-16-30)59-46(73)34(19-20-38(64)65)56-44(71)32(13-7-9-21-51)55-47(74)35(23-29-11-5-4-6-12-29)58-45(72)33(14-8-10-22-52)57-49(76)41(53)28(3)62/h4-6,11-12,15-18,27-28,32-37,41-42,62-63H,7-10,13-14,19-26,51-53H2,1-...
AYZQQUNDLBFGOI-ATVIOMGDSA-N
CC(C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(O)=O
C50H75N11O16
null
null
(4S)-4-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3R)-2-amino-3-hydroxybutanamido]hexanamido]-3-phenylpropanamido]hexanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C20H19ClN8O2/c1-12-23-6-7-28(12)20-24-10-13(11-25-20)26-19(30)17-9-18(21)27-29(17)16-8-14(31-3)4-5-15(16)22-2/h4-11,22H,1-3H3,(H,26,30)
AYZSXWREJTXLOS-UHFFFAOYSA-N
CNC1=C(C=C(OC)C=C1)N1N=C(Cl)C=C1C(=O)NC1=CN=C(N=C1)N1C=CN=C1C
C20H19ClN8O2
null
null
3-chloro-1-[5-methoxy-2-(methylamino)phenyl]-N-[2-(2-methyl-1H-imidazol-1-yl)pyrimidin-5-yl]-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C33H26FNO/c1-23-20-29(35(27-14-8-4-9-15-27)28-16-10-5-11-17-28)21-24(2)32(23)30-19-18-26(22-31(30)34)33(36)25-12-6-3-7-13-25/h3-22H,1-2H3
AYZURQVJDMTWRR-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1C1=C(F)C=C(C=C1)C(=O)C1=CC=CC=C1)N(C1=CC=CC=C1)C1=CC=CC=C1
C33H26FNO
null
null
4'-benzoyl-2'-fluoro-2,6-dimethyl-N,N-diphenyl-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C23H31N7O3S/c1-8-28(9-2)16-10-14(5)18-17(11-16)29(23(31)13(3)4)22-19(24-18)21-26-25-20(30(21)27-22)15(6)12-34(7,32)33/h10-11,13,15H,8-9,12H2,1-7H3
AYZVPWPKDLCSCK-UHFFFAOYSA-N
CCN(CC)C1=CC(C)=C2N=C3C4=NN=C(C(C)C[S](C)(=O)=O)N4N=C3N(C(=O)C(C)C)C2=C1
C23H31N7O3S
null
null
1-[5-(diethylamino)-14-(1-methanesulfonylpropan-2-yl)-7-methyl-2,9,12,13,15,16-hexaazatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadeca-1(16),3,5,7,9,11,13-heptaen-2-yl]-2-methylpropan-1-one
null
null
null
InChI=1S/C14H21ClN6O3S/c1-6-19(7-2)14(22)20-8-16-13(18-20)25(23,24)21-11(9(3)4)10(5)17-12(21)15/h8-9H,6-7H2,1-5H3
AYZWRHWHKFBQIW-UHFFFAOYSA-N
CCN(CC)C(=O)N1C=NC(=N1)[S](=O)(=O)N1C(Cl)=NC(C)=C1C(C)C
C14H21ClN6O3S
null
null
3-{[2-chloro-4-methyl-5-(propan-2-yl)-1H-imidazol-1-yl]sulfonyl}-N,N-diethyl-1H-1,2,4-triazole-1-carboxamide
null
null
null
InChI=1S/C22H29N9O5S/c1-37(34,35)24-13-18-25-21(31(26-18)15-5-6-16-17(12-15)36-28-20(16)23)22(33)27-29-10-7-14(8-11-29)30-9-3-2-4-19(30)32/h5-6,12,14,24H,2-4,7-11,13H2,1H3,(H2,23,28)(H,27,33)
AZABKKQCHJVKAD-UHFFFAOYSA-N
C[S](=O)(=O)NCC1=NN(C(=N1)C(=O)NN1CCC(CC1)N1CCCCC1=O)C1=CC=C2C(N)=NOC2=C1
C22H29N9O5S
CS(=O)(=O)NCC1=NN(C(=N1)C(=O)NN1CCC(CC1)N1CCCCC1=O)C1=CC=C2C(N)=NOC2=C1
null
1-(3-amino-1,2-benzoxazol-6-yl)-3-(methanesulfonamidomethyl)-N-{2-oxo-[1,4'-bipiperidin]-1'-yl}-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C51H31NO2/c1-3-18-34-32(14-1)16-11-26-44(34)52(45-27-12-17-33-15-2-4-19-35(33)45)46-28-13-29-47-50(46)54-48-30-39-38-22-7-10-25-42(38)51(43(39)31-49(48)53-47)40-23-8-5-20-36(40)37-21-6-9-24-41(37)51/h1-31H
AZAFIEPTUSOPBE-UHFFFAOYSA-N
O1C2=CC=CC(N(C3=CC=CC4=C3C=CC=C4)C3=CC=CC4=C3C=CC=C4)=C2OC2=C1C=C1C(=C2)C2=CC=CC=C2C11C2=CC=CC=C2C2=CC=CC=C12
C51H31NO2
null
null
N,N-bis(naphthalen-1-yl)spiro[fluorene-9,11'-indeno[1,2-b]oxanthren]-4'-amine
null
null
null
InChI=1S/C23H18ClFN4O/c1-13-11-27-29-19(12-26-22(29)14(13)2)20-15-7-6-9-17(24)21(15)30-23(3,28-20)16-8-4-5-10-18(16)25/h4-12H,1-3H3
AZAHIRPLACFTFW-UHFFFAOYSA-N
CC1=C(C)C2=NC=C(N2N=C1)C1=NC(C)(OC2=C(Cl)C=CC=C12)C1=C(F)C=CC=C1
C23H18ClFN4O
CC1=C(C)C2=NC=C(N2N=C1)C1=NC(C)(OC2=C(Cl)C=CC=C12)C1=C(F)C=CC=C1
null
8-chloro-4-{7,8-dimethylimidazo[1,2-b]pyridazin-3-yl}-2-(2-fluorophenyl)-2-methyl-2H-1,3-benzoxazine
null
null
null
InChI=1S/C22H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23-22-18-15-14-17-21(20)22/h11-12,14-15,17-19,23H,2-10,13,16H2,1H3/b12-11+
AZAICRRDLZKWIV-VAWYXSNFSA-N
CCCCCCCCCC\C=C\CCC1=CNC2=CC=CC=C12
C22H33N
CCCCCCCCCCC=CCCC1=CNC2=CC=CC=C12
null
3-[(3E)-tetradec-3-en-1-yl]-1H-indole
null
null
null
InChI=1S/C27H28FN3O3/c1-9-18-21(16-11-15(3)12-19(28)17(16)13-27(18,7)8)22-23(34-25(33)26(4,5)6)20(14-29)30-31(10-2)24(22)32/h1,11-12H,10,13H2,2-8H3
AZAKLJWDYJKXDM-UHFFFAOYSA-N
CCN1N=C(C#N)C(OC(=O)C(C)(C)C)=C(C1=O)C1=C(C#C)C(C)(C)CC2=C(F)C=C(C)C=C12
C27H28FN3O3
null
null
3-cyano-1-ethyl-5-(2-ethynyl-5-fluoro-3,3,7-trimethyl-3,4-dihydronaphthalen-1-yl)-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C21H15F5N6O4S2/c1-31-19(33)32(30-29-31)16-4-2-3-12(14-8-20(14,22)23)13(16)9-36-18-28-15(10-37-18)11-5-6-27-17(7-11)38(34,35)21(24,25)26/h2-7,10,14H,8-9H2,1H3
AZARWLLBEIUDNV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=CC=CC(C2CC2(F)F)=C1COC1=NC(=CS1)C1=CC=NC(=C1)[S](=O)(=O)C(F)(F)F
C21H15F5N6O4S2
null
null
1-[3-(2,2-difluorocyclopropyl)-2-({[4-(2-trifluoromethanesulfonylpyridin-4-yl)-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/C18H24FN3O3S2/c1-6-13-15(26-17(22-13)18(3,4)5)16(23)21-14-10-11(8-9-12(14)19)27(24,25)20-7-2/h8-10,20H,6-7H2,1-5H3,(H,21,23)
AZAVLVJARRQVSD-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=CC=C(F)C(NC(=O)C2=C(CC)N=C(S2)C(C)(C)C)=C1
C18H24FN3O3S2
null
null
2-tert-butyl-4-ethyl-N-[5-(ethylsulfamoyl)-2-fluorophenyl]-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C29H28N4O3/c1-18-6-5-8-20(14-18)17-30-29(36)33-26(21-10-11-21)16-25(32-33)24-13-12-22(15-27(24)34)31-28(35)23-9-4-3-7-19(23)2/h3-9,12-16,21,34H,10-11,17H2,1-2H3,(H,30,36)(H,31,35)
AZAVNOZMJIEKEY-UHFFFAOYSA-N
CC1=CC(=CC=C1)CNC(=O)N2C(=CC(=N2)C3=C(C=C(C=C3)NC(=O)C4=CC=CC=C4C)O)C5CC5
C29H28N4O3
CC1=CC(=CC=C1)CNC(=O)N2C(=CC(=N2)C3=C(C=C(C=C3)NC(=O)C4=CC=CC=C4C)O)C5CC5
5-cyclopropyl-3-[2-hydroxy-4-[(2-methylbenzoyl)amino]phenyl]-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide
5-cyclopropyl-3-[2-hydroxy-4-(2-methylbenzamido)phenyl]-N-[(3-methylphenyl)methyl]-1H-pyrazole-1-carboxamide
null
null
null
InChI=1S/C33H35N5O8S2/c1-3-45-25-16-22(21(2)31(39)35-24-12-8-5-9-13-24)17-26(18-25)46-33-36-29(20-47-33)32(40)37-48(43,44)27-14-15-28(30(19-27)38(41)42)34-23-10-6-4-7-11-23/h5,8-9,12-21,23,34H,3-4,6-7,10-11H2,1-2H3,(H,35,39)(H,37,40)
AZAXRWHOIBKUOQ-UHFFFAOYSA-N
CCOC1=CC(OC2=NC(=CS2)C(=O)N[S](=O)(=O)C2=CC(=C(NC3CCCCC3)C=C2)[N](=O)=O)=CC(=C1)C(C)C(=O)NC1=CC=CC=C1
C33H35N5O8S2
CCOC1=CC(OC2=NC(=CS2)C(=O)NS(=O)(=O)C2=CC(=C(NC3CCCCC3)C=C2)N(=O)=O)=CC(=C1)C(C)C(=O)NC1=CC=CC=C1
null
N-[4-(cyclohexylamino)-3-nitrobenzenesulfonyl]-2-{3-ethoxy-5-[1-(phenylcarbamoyl)ethyl]phenoxy}-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C23H23FN2O3/c1-28-21-11-6-15(13-22(21)29-2)12-16-4-3-5-19-20(14-27)25-26(23(16)19)18-9-7-17(24)8-10-18/h6-11,13-14,16H,3-5,12H2,1-2H3
AZAXVSUNYNVKLK-UHFFFAOYSA-N
COC1=C(OC)C=C(CC2CCCC3=C2N(N=C3C=O)C2=CC=C(F)C=C2)C=C1
C23H23FN2O3
COc1ccc(CC2CCCc3c(C=O)nn(-c4ccc(F)cc4)c32)cc1OC
7-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbaldehyde
7-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carbaldehyde
{"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0001100","CHEMONTID:0003213","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002019","...
null
null
InChI=1S/C19H13BrClNO3S/c20-14-6-11-18(17(12-14)19(23)13-4-2-1-3-5-13)22-26(24,25)16-9-7-15(21)8-10-16/h1-12,22H
AZAYTQJIIASKNI-UHFFFAOYSA-N
ClC1=CC=C(C=C1)[S](=O)(=O)NC1=C(C=C(Br)C=C1)C(=O)C1=CC=CC=C1
C19H13BrClNO3S
ClC1=CC=C(C=C1)S(=O)(=O)NC1=C(C=C(Br)C=C1)C(=O)C1=CC=CC=C1
N-(2-benzoyl-4-bromophenyl)-4-chlorobenzenesulfonamide
N-(2-benzoyl-4-bromophenyl)-4-chlorobenzene-1-sulfonamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004297","CHEMONTID:0000369","CHEMONTID:0000031","CHEMONTID:0000038","CHEMONTID:0004233","CHEMONTID:0000321","CHEMONTID:0001099","CHEMONTID:0001098","CHEMONTID:0001029","CHEMONTID:0001030","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0003890","CHEMONTID:000...
{"de":1,"wo":1,"ep":5,"ca":2,"us":20}
null
InChI=1S/C28H30BrNO3/c1-21(2)27(17-18-33-20-23-13-15-24(32-3)16-14-23)30(19-22-9-5-4-6-10-22)28(31)25-11-7-8-12-26(25)29/h4-16,27H,1,17-20H2,2-3H3/t27-/m0/s1
AZBBCHKARLWYFB-MHZLTWQESA-N
CC(=C)[C@H](CCOCC1=CC=C(C=C1)OC)N(CC2=CC=CC=C2)C(=O)C3=CC=CC=C3Br
C28H30BrNO3
CC(=C)C(CCOCC1=CC=C(C=C1)OC)N(CC2=CC=CC=C2)C(=O)C3=CC=CC=C3Br
N-benzyl-2-bromo-N-[(3S)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-1-en-3-yl]benzamide
N-benzyl-2-bromo-N-[(3S)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-1-en-3-yl]benzamide
null
null
null
InChI=1S/C16H24N.BrH/c1-14(2)10-12-17(3)11-6-9-15-7-4-5-8-16(15)13-17;/h4-5,7-8,10H,6,9,11-13H2,1-3H3;1H/q+1;/p-1
AZBDRZPREVILTP-UHFFFAOYSA-M
[Br-].CC(C)=CC[N+]1(C)CCCC2=CC=CC=C2C1
C16H24BrN
null
null
2-methyl-2-(3-methylbut-2-en-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepin-2-ium bromide
null
null
null
InChI=1S/C27H27ClO2/c1-27(2,3)19-11-8-15(9-12-19)18-10-13-21(28)20(14-18)24-25(29)22-16-4-5-17(7-6-16)23(22)26(24)30/h4-5,8-14,16-17,22-23,29H,6-7H2,1-3H3/t16-,17+,22-,23+/m0/s1
AZBJIQYZWDEDIQ-UOMJGSFBSA-N
[H][C@@]12C(O)=C(C(=O)[C@]1([H])[C@@]1([H])CC[C@]2([H])C=C1)C1=CC(=CC=C1Cl)C1=CC=C(C=C1)C(C)(C)C
C27H27ClO2
null
null
(1S,2R,6S,7R)-4-{4'-tert-butyl-4-chloro-[1,1'-biphenyl]-3-yl}-5-hydroxytricyclo[5.2.2.0²,⁶]undeca-4,8-dien-3-one
null
null
null
InChI=1S/C19H12ClF3IN5O2S/c1-28-18(30)29(27-26-28)14-4-2-3-13(24)11(14)8-31-15-6-5-10(7-12(15)19(21,22)23)16-17(20)25-9-32-16/h2-7,9H,8H2,1H3
AZBLMJLJYRGCKS-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(Cl)N=CS2)C(F)(F)F)C(I)=CC=C1
C19H12ClF3IN5O2S
null
null
1-(2-{[4-(4-chloro-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-iodophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H21ClN10O3/c1-30(17(33)10-23-6-7-32)11-3-5-15(14(21)8-11)24-20(34)19-27-28-29-31(19)12-2-4-13-16(9-12)25-26-18(13)22/h2-5,8-9,23,32H,6-7,10H2,1H3,(H,24,34)(H3,22,25,26)
AZBMSVUWTJYJIO-UHFFFAOYSA-N
CN(C(=O)CNCCO)C1=CC(Cl)=C(NC(=O)C2=NN=NN2C2=CC=C3C(N)=NNC3=C2)C=C1
C20H21ClN10O3
null
null
1-(3-amino-1H-indazol-6-yl)-N-(2-chloro-4-{2-[(2-hydroxyethyl)amino]-N-methylacetamido}phenyl)-1H-1,2,3,4-tetrazole-5-carboxamide
null
null
null
InChI=1S/C18H29BO4/c1-7-20-12-14-10-9-11-15(13-21-8-2)16(14)19-22-17(3,4)18(5,6)23-19/h9-11H,7-8,12-13H2,1-6H3
AZBUGRXQXOHXOE-UHFFFAOYSA-N
CCOCC1=CC=CC(COCC)=C1B1OC(C)(C)C(C)(C)O1
C18H29BO4
CCOCC1=CC=CC(COCC)=C1B1OC(C)(C)C(C)(C)O1
null
2-[2,6-bis(ethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
null
null
null
InChI=1S/C23H26ClN3O3/c1-4-19-21(15-26-29-13-7-9-17-8-6-10-18(24)14-17)27-20(5-2)16(3)23(19)30-22(28)11-12-25/h6,8,10,14-15H,4-5,7,9,11,13H2,1-3H3
AZBZIRFZBCEXCE-UHFFFAOYSA-N
CCC1=NC(C=NOCCCC2=CC(Cl)=CC=C2)=C(CC)C(OC(=O)CC#N)=C1C
C23H26ClN3O3
null
null
2-({[3-(3-chlorophenyl)propoxy]imino}methyl)-3,6-diethyl-5-methylpyridin-4-yl 2-cyanoacetate
null
null
null
InChI=1S/C22H21FN4O2S/c1-4-27-19-8-5-15(10-16(19)11-24-27)12-29-22(28)26-20-14(3)25-21(30-20)18-7-6-17(23)9-13(18)2/h5-11H,4,12H2,1-3H3,(H,26,28)
AZBZTTKPIJMNCX-UHFFFAOYSA-N
CCN1N=CC2=CC(COC(=O)NC3=C(C)N=C(S3)C3=C(C)C=C(F)C=C3)=CC=C12
C22H21FN4O2S
CCN1C2=C(C=C(C=C2)COC(=O)NC3=C(N=C(S3)C4=C(C=C(C=C4)F)C)C)C=N1
(1-ethylindazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
(1-ethyl-1H-indazol-5-yl)methyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002637","CHEMONTID:0001091","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents...
{"ep":1,"us":2}
null
InChI=1S/C30H38N2O6/c1-21(27(34)32-17-11-16-25(32)28(35)38-30(2,3)4)18-26(33)24(19-22-12-7-5-8-13-22)31-29(36)37-20-23-14-9-6-10-15-23/h5-10,12-15,21,24-25H,11,16-20H2,1-4H3,(H,31,36)/t21?,24?,25-/m0/s1
AZCBZJQJXNVCAD-MTQWGCILSA-N
CC(CC(=O)C(CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)C(=O)N3CCC[C@H]3C(=O)OC(C)(C)C
C30H38N2O6
CC(CC(=O)C(CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)C(=O)N3CCCC3C(=O)OC(C)(C)C
tert-butyl (2S)-1-[2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate
tert-butyl (2S)-1-(5-{[(benzyloxy)carbonyl]amino}-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylate
{"alternativeParents":["CHEMONTID:0004322","CHEMONTID:0000394","CHEMONTID:0001097","CHEMONTID:0000188","CHEMONTID:0002416","CHEMONTID:0003023","CHEMONTID:0001664","CHEMONTID:0001162","CHEMONTID:0000118","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:000415...
{"ep":2}
null
InChI=1S/C52H31N3S/c1-2-15-36(16-3-1)53-42-22-10-9-20-40(42)50-41-21-12-24-48-51(41)55(52(50)53)46-30-33(26-28-47(46)56-48)35-29-34-14-5-6-17-37(34)45(31-35)54-43-23-11-8-19-39(43)49-38-18-7-4-13-32(38)25-27-44(49)54/h1-31H
AZCCUTMPHNRURU-UHFFFAOYSA-N
C1=CC=C(C=C1)N2C3=CC=CC=C3C4=C2N5C6=C(C=CC(=C6)C7=CC8=CC=CC=C8C(=C7)N9C1=C(C2=CC=CC=C2C=C1)C1=CC=CC=C19)SC1=CC=CC4=C15
C52H31N3S
C1=CC=C(C=C1)N2C3=CC=CC=C3C4=C2N5C6=C(C=CC(=C6)C7=CC8=CC=CC=C8C(=C7)N9C1=C(C2=CC=CC=C2C=C1)C1=CC=CC=C19)SC1=CC=CC4=C15
4-(4-benzo[c]carbazol-7-ylnaphthalen-2-yl)-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
4-(4-{7H-benzo[c]carbazol-7-yl}naphthalen-2-yl)-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.0²,⁷.0⁹,²³.0¹⁴,²².0¹⁵,²⁰]tricosa-2,4,6,9(23),10,12,14(22),15,17,19-decaene
null
null
null
InChI=1S/C30H41NO5/c1-22-26(19-18-24-14-9-6-10-15-24)25(17-11-16-23-12-7-5-8-13-23)20-34-21-27(28(32)35-22)31-29(33)36-30(2,3)4/h5-10,12-15,22,25-27H,11,16-21H2,1-4H3,(H,31,33)/t22-,25-,26-,27-/m0/s1
AZCGCOSXCZAOGE-OXCFDMGDSA-N
C[C@@H]1OC(=O)[C@H](COC[C@H](CCCC2=CC=CC=C2)[C@H]1CCC1=CC=CC=C1)NC(=O)OC(C)(C)C
C30H41NO5
CC1C(C(COCC(C(=O)O1)NC(=O)OC(C)(C)C)CCCC2=CC=CC=C2)CCC3=CC=CC=C3
tert-butyl N-[(3S,7R,8R,9S)-9-methyl-2-oxo-8-(2-phenylethyl)-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamate
tert-butyl N-[(3S,7R,8R,9S)-9-methyl-2-oxo-8-(2-phenylethyl)-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamate
null
{"us":1,"wo":1}
null
InChI=1S/C28H39F2N3O2/c29-24-2-1-23(26(30)13-24)12-19-3-5-32(6-4-19)17-25-18-33(7-8-35-25)27(34)31-28-14-20-9-21(15-28)11-22(10-20)16-28/h1-2,13,19-22,25H,3-12,14-18H2,(H,31,34)
AZCRONVTVNKPPE-UHFFFAOYSA-N
FC1=CC(F)=C(CC2CCN(CC3CN(CCO3)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)C=C1
C28H39F2N3O2
FC1=CC(F)=C(CC2CCN(CC3CN(CCO3)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)C=C1
null
N-(adamantan-1-yl)-2-({4-[(2,4-difluorophenyl)methyl]piperidin-1-yl}methyl)morpholine-4-carboxamide
null
null
null
InChI=1S/C24H28O7/c1-16-21(27-14-19-10-6-4-7-11-19)22(28-15-20-12-8-5-9-13-20)23(30-17(2)25)24(29-16)31-18(3)26/h4-13,16,21-24H,14-15H2,1-3H3/t16-,21-,22+,23-,24+/m0/s1
AZCRUMLPMBQUBQ-AAKLWPEZSA-N
C[C@@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OCC2=CC=CC=C2)[C@H]1OCC1=CC=CC=C1
C24H28O7
CC1OC(OC(C)=O)C(OC(C)=O)C(OCC2=CC=CC=C2)C1OCC1=CC=CC=C1
null
(2R,3S,4R,5S,6S)-3-(acetyloxy)-4,5-bis(benzyloxy)-6-methyloxan-2-yl acetate
null
null
null
InChI=1S/C24H19N3O5S/c1-13-16(22(30)32-15-7-5-6-14(28)12-15)10-11-18-20(13)21(29)27(24(31)26(18)2)23-25-17-8-3-4-9-19(17)33-23/h3-4,8-12H,5-7H2,1-2H3
AZDBFNUFLGGHQZ-UHFFFAOYSA-N
CN1C(=O)N(C2=NC3=CC=CC=C3S2)C(=O)C2=C(C)C(=CC=C12)C(=O)OC1=CC(=O)CCC1
C24H19N3O5S
null
null
3-oxocyclohex-1-en-1-yl 3-(1,3-benzothiazol-2-yl)-1,5-dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylate
null
null
null
InChI=1S/C20H19F6N5O2/c1-11-13(10-30(2)28-11)18(32)27-6-4-12-8-14(19(21,22)23)17(15(9-12)20(24,25)26)31-7-5-16(29-31)33-3/h5,7-10H,4,6H2,1-3H3,(H,27,32)
AZDHYHYESSRTDN-UHFFFAOYSA-N
COC1=NN(C=C1)C1=C(C=C(CCNC(=O)C2=CN(C)N=C2C)C=C1C(F)(F)F)C(F)(F)F
C20H19F6N5O2
null
null
N-{2-[4-(3-methoxy-1H-pyrazol-1-yl)-3,5-bis(trifluoromethyl)phenyl]ethyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C24H24N4O5/c1-32-20-13-18(23(25)30)19(14-21(20)33-2)28-22(29)12-15-7-6-10-17(11-15)27-24(31)26-16-8-4-3-5-9-16/h3-11,13-14H,12H2,1-2H3,(H2,25,30)(H,28,29)(H2,26,27,31)
AZDIWAWXBBBQMB-UHFFFAOYSA-N
COC1=CC(NC(=O)CC2=CC(NC(=O)NC3=CC=CC=C3)=CC=C2)=C(C=C1OC)C(N)=O
C24H24N4O5
COC1=C(C=C(C(=C1)C(=O)N)NC(=O)CC2=CC(=CC=C2)NC(=O)NC3=CC=CC=C3)OC
4,5-dimethoxy-2-[[2-[3-(phenylcarbamoylamino)phenyl]acetyl]amino]benzamide
4,5-dimethoxy-2-(2-{3-[(phenylcarbamoyl)amino]phenyl}acetamido)benzamide
{"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0002363","CHEMONTID:0001935","CHEMONTID:0000285","CHEMONTID:0000178","CHEMONTID:0003999","CHEMONTID:0000138","CHEMONTID:0000321","CHEMONTID:0003282","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0003890","CHEMONTID:0001663","CHEMONTID:0001662","CHEMONTID:000051...
{"ep":1}
null
InChI=1S/C25H22BrN5O4/c1-4-7-16-8-6-9-21(31-25(32)30(3)28-29-31)19(16)15-34-22-11-10-17(12-20(22)26)23-24(33-5-2)18(13-27)14-35-23/h4,6-12,14H,5,15H2,1-3H3
AZDNCKCHOILDSC-UHFFFAOYSA-N
CCOC1=C(OC=C1C#N)C1=CC(Br)=C(OCC2=C(C=CC=C2C=CC)N2N=NN(C)C2=O)C=C1
C25H22BrN5O4
null
null
5-(3-bromo-4-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(prop-1-en-1-yl)phenyl]methoxy}phenyl)-4-ethoxyfuran-3-carbonitrile
null
null
null
InChI=1S/C27H33F3N6O3/c1-3-36-20(12-13-31-36)24(37)34-23(22(17-4-5-17)18-6-7-18)25(38)32-19-10-8-16(9-11-19)15(2)35-14-21(27(28,29)30)33-26(35)39/h8-13,15,17-18,21-23H,3-7,14H2,1-2H3,(H,32,38)(H,33,39)(H,34,37)/t15-,21+,23+/m1/s1
AZDPGSNHIRSJPS-XFEVJDRUSA-N
CCN1N=CC=C1C(=O)N[C@@H](C(C1CC1)C1CC1)C(=O)NC1=CC=C(C=C1)[C@@H](C)N1C[C@H](NC1=O)C(F)(F)F
C27H33F3N6O3
CCN1N=CC=C1C(=O)NC(C(C1CC1)C1CC1)C(=O)NC1=CC=C(C=C1)C(C)N1CC(NC1=O)C(F)(F)F
null
(2S)-3,3-dicyclopropyl-2-[(1-ethyl-1H-pyrazol-5-yl)formamido]-N-{4-[(1R)-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]phenyl}propanamide
null
null
null
InChI=1S/C3H7N5.ClHO4/c4-2-1-3(6-5)8-7-2;2-1(3,4)5/h1H,5H2,(H4,4,6,7,8);(H,2,3,4,5)
AZDRZNUKLUVKBU-UHFFFAOYSA-N
O[Cl](=O)(=O)=O.NN=C1NNC(N)=C1
C3H8ClN5O4
null
null
5-hydrazinylidene-2,5-dihydro-1H-pyrazol-3-amine; perchloric acid
null
null
null
InChI=1S/C13H11IO/c1-15-12-9-5-8-11(13(12)14)10-6-3-2-4-7-10/h2-9H,1H3
AZDSBTOTCDDBSD-UHFFFAOYSA-N
COC1=CC=CC(=C1I)C2=CC=CC=C2
C13H11IO
COC1=CC=CC(=C1I)C2=CC=CC=C2
2-iodo-1-methoxy-3-phenylbenzene
2-iodo-3-methoxy-1,1'-biphenyl
null
null
null
InChI=1S/C24H18N4O3S/c1-15-10-12-32-22(15)23(29)27-20-6-4-3-5-19(20)18-8-7-17(13-16(18)14-25)28-21(9-11-26-28)24(30)31-2/h3-13H,1-2H3,(H,27,29)
AZDSCRJJGNEFSZ-UHFFFAOYSA-N
COC(=O)C1=CC=NN1C1=CC(C#N)=C(C=C1)C1=C(NC(=O)C2=C(C)C=CS2)C=CC=C1
C24H18N4O3S
null
null
methyl 1-[2-cyano-2'-(3-methylthiophene-2-amido)-[1,1'-biphenyl]-4-yl]-1H-pyrazole-5-carboxylate
null
null
null
InChI=1S/C26H40O4/c1-6-7-8-9-10-13-25(2,3)18-15-21(27)23-19-14-17(24(28)29)11-12-20(19)26(4,5)30-22(23)16-18/h15-17,19-20,27H,6-14H2,1-5H3,(H,28,29)/t17-,19+,20+/m0/s1/i1D3
AZDYRMFWSANDMD-ZFALMPNISA-N
[H][C@@]12C[C@H](CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCCC([2H])([2H])[2H])C(O)=O
C26H40O4
null
null
(6aR,9S,10aR)-1-hydroxy-6,6-dimethyl-3-[2-methyl(9,9,9-²H₃)nonan-2-yl]-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromene-9-carboxylic acid
null
null
null
InChI=1S/C19H17ClN8O3S/c1-11-7-22-10-27(11)13-8-23-19(24-9-13)25-18(29)16-6-17(32(2,30)31)26-28(16)12-3-4-14(20)15(21)5-12/h3-10H,21H2,1-2H3,(H,23,24,25,29)
AZEAAGOVDQBUAC-UHFFFAOYSA-N
CC1=CN=CN1C1=CN=C(NC(=O)C2=CC(=NN2C2=CC(N)=C(Cl)C=C2)[S](C)(=O)=O)N=C1
C19H17ClN8O3S
null
null
1-(3-amino-4-chlorophenyl)-3-methanesulfonyl-N-[5-(5-methyl-1H-imidazol-1-yl)pyrimidin-2-yl]-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C17H14N2O2/c1-10-5-7-11(8-6-10)15-9-13-16-12(17(20)19-18-13)3-2-4-14(16)21-15/h2-8,15H,9H2,1H3,(H,19,20)
AZEDLUISSBFQNO-UHFFFAOYSA-N
CC1=CC=C(C=C1)C2CC3=NNC(=O)C4=C3C(=CC=C4)O2
C17H14N2O2
CC1=CC=C(C=C1)C2CC3=NNC(=O)C4=C3C(=CC=C4)O2
11-(4-methylphenyl)-10-oxa-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
11-(4-methylphenyl)-10-oxa-2,3-diazatricyclo[7.3.1.0⁵,¹³]trideca-1,5,7,9(13)-tetraen-4-one
null
null
null
InChI=1S/C13H13NO/c1-11(15)10-13(8-5-9-14)12-6-3-2-4-7-12/h2-4,6-7,10H,5,8H2,1H3/b13-10-
AZEFVHYGEUAZND-RAXLEYEMSA-N
CC(=O)\C=C(\CCC#N)C1=CC=CC=C1
C13H13NO
CC(=O)C=C(CCC#N)C1=CC=CC=C1
(Z)-6-oxo-4-phenylhept-4-enenitrile
(4Z)-6-oxo-4-phenylhept-4-enenitrile
{"alternativeParents":["CHEMONTID:0000037","CHEMONTID:0001363","CHEMONTID:0000275","CHEMONTID:0000118","CHEMONTID:0000362","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000476","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","substituen...
null
null
InChI=1S/C21H16ClF6N5O6S/c1-4-5-11-14(33(32-16(11)40-29)15-12(22)7-10(8-30-15)21(26,27)28)31-19(36)39-18(17(35)37-3)38-13(34)6-9(2)20(23,24)25/h6-8,18H,29H2,1-3H3,(H,31,36)
AZEIQSFPYALNOE-UHFFFAOYSA-N
COC(=O)C(OC(=O)NC1=C(C#CC)C(SN)=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)OC(=O)C=C(C)C(F)(F)F
C21H16ClF6N5O6S
null
null
1-({[3-(aminosulfanyl)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(prop-1-yn-1-yl)-1H-pyrazol-5-yl]carbamoyl}oxy)-2-methoxy-2-oxoethyl 4,4,4-trifluoro-3-methylbut-2-enoate
null
null
null
InChI=1S/C9H13NO/c1-6-4-8(10)9(11-3)5-7(6)2/h4-5H,10H2,1-3H3
AZEPBEJLANLKAO-UHFFFAOYSA-N
COC1=C(N)C=C(C)C(C)=C1
C9H13NO
CC1=CC(=C(C=C1C)OC)N
2-methoxy-4,5-dimethylaniline
2-methoxy-4,5-dimethylaniline
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003999","CHEMONTID:0004210","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0002450","CHEMONTID:0004150"],"substituents":["Methoxyaniline","Aminophenyl ether","Anisole","Aniline or substituted anilines","Methoxybenzene"...
{"de":1,"no":1,"tw":1,"in":2,"jp":2,"wo":1,"cn":1,"ep":1,"gb":2,"nl":1,"us":2}
null