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chemical-structure

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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/C23H12N2O5/c24-11-15-2-1-3-20(18(15)12-25)29-16-7-4-13(5-8-16)17-10-14-6-9-19(26)21(27)22(14)30-23(17)28/h1-10,26-27H
BGYSZQMCWOVNFU-UHFFFAOYSA-N
OC1=CC=C2C=C(C(=O)OC2=C1O)C1=CC=C(OC2=C(C#N)C(=CC=C2)C#N)C=C1
C23H12N2O5
C1=CC(=C(C(=C1)OC2=CC=C(C=C2)C3=CC4=C(C(=C(C=C4)O)O)OC3=O)C#N)C#N
3-[4-(7,8-dihydroxy-2-oxochromen-3-yl)phenoxy]benzene-1,2-dicarbonitrile
3-[4-(7,8-dihydroxy-2-oxo-2H-chromen-3-yl)phenoxy]benzene-1,2-dicarbonitrile
null
null
null
InChI=1S/C13H18O3/c1-2-6-13(12(15)9-14)16-10-11-7-4-3-5-8-11/h2-5,7-8,12-15H,1,6,9-10H2/t12-,13-/m1/s1
BGYXGNJBEYBCOH-CHWSQXEVSA-N
OC[C@@H](O)[C@@H](CC=C)OCC1=CC=CC=C1
C13H18O3
OCC(O)C(CC=C)OCC1=CC=CC=C1
null
(2R,3R)-3-(benzyloxy)hex-5-ene-1,2-diol
null
null
null
InChI=1S/C19H15F5O6/c1-27-13-4-3-9(6-14(13)28-2)5-11(20)17(26)16-12(25)7-10(29-18(21)22)8-15(16)30-19(23)24/h3-8,18-19,25H,1-2H3
BGYZLJDSVQTDET-UHFFFAOYSA-N
COC1=C(OC)C=C(C=C(F)C(=O)C2=C(OC(F)F)C=C(OC(F)F)C=C2O)C=C1
C19H15F5O6
null
null
1-[2,4-bis(difluoromethoxy)-6-hydroxyphenyl]-3-(3,4-dimethoxyphenyl)-2-fluoroprop-2-en-1-one
null
null
null
InChI=1S/C17H16O3/c1-12-4-3-5-13(10-12)6-9-16(18)15-8-7-14(20-2)11-17(15)19/h3-11,19H,1-2H3
BGZCLUWPZCWJRC-UHFFFAOYSA-N
COC1=CC(O)=C(C=C1)C(=O)C=CC1=CC(C)=CC=C1
C17H16O3
null
null
1-(2-hydroxy-4-methoxyphenyl)-3-(3-methylphenyl)prop-2-en-1-one
null
null
null
InChI=1S/C20H20F3N7O/c21-20(22,23)16-5-14(1-3-24-16)28-4-2-19(10-28)11-29(12-19)18-25-6-13-7-26-30(17(13)27-18)15-8-31-9-15/h1,3,5-7,15H,2,4,8-12H2
BGZPBFZAOWLRTO-UHFFFAOYSA-N
C1CN(CC12CN(C2)C3=NC=C4C=NN(C4=N3)C5COC5)C6=CC(=NC=C6)C(F)(F)F
C20H20F3N7O
C1CN(CC12CN(C2)C3=NC=C4C=NN(C4=N3)C5COC5)C6=CC(=NC=C6)C(F)(F)F
1-(oxetan-3-yl)-6-[7-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.4]octan-2-yl]pyrazolo[3,4-d]pyrimidine
2-[1-(oxetan-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-6-[2-(trifluoromethyl)pyridin-4-yl]-2,6-diazaspiro[3.4]octane
null
null
null
InChI=1S/C49H33N5/c1-52-47-20-10-7-16-42(47)51-49(52)33-22-26-36(27-23-33)53-43-18-8-5-14-37(43)39-30-34(24-28-45(39)53)35-25-29-46-40(31-35)38-15-6-9-19-44(38)54(46)48-21-11-17-41(50-48)32-12-3-2-4-13-32/h2-31H,1H3
BGZQLZUVDPESHS-UHFFFAOYSA-N
CN1C2=CC=CC=C2N=C1C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC(=CC=C12)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=CC(=N1)C1=CC=CC=C1
C49H33N5
null
null
9-[4-(1-methyl-1H-1,3-benzodiazol-2-yl)phenyl]-9'-(6-phenylpyridin-2-yl)-9H,9'H-3,3'-bicarbazole
null
null
null
InChI=1S/C16H11F3N4O2S/c17-16(18,19)15-22-14(23-25-15)11-3-1-10(2-4-11)7-24-8-13-21-12(5-6-20)9-26-13/h1-4,9H,5,7-8H2
BGZRHEWBGLSHBR-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=CC=C(COCC2=NC(CC#N)=CS2)C=C1
C16H11F3N4O2S
FC(F)(F)C1=NC(=NO1)C1=CC=C(COCC2=NC(CC#N)=CS2)C=C1
null
2-{2-[({4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}methoxy)methyl]-1,3-thiazol-4-yl}acetonitrile
null
null
null
InChI=1S/C23H16F7N5O/c1-12-19(20(24)34(2)32-12)21(36)31-18-6-4-3-5-15(18)14-8-7-13(11-16(14)22(25,26)27)17-9-10-35(33-17)23(28,29)30/h3-11H,1-2H3,(H,31,36)
BGZRVWSGTHKOMT-UHFFFAOYSA-N
CN1N=C(C)C(C(=O)NC2=C(C=CC=C2)C2=C(C=C(C=C2)C2=NN(C=C2)C(F)(F)F)C(F)(F)F)=C1F
C23H16F7N5O
null
null
5-fluoro-1,3-dimethyl-N-[2'-(trifluoromethyl)-4'-[1-(trifluoromethyl)-1H-pyrazol-3-yl]-[1,1'-biphenyl]-2-yl]-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C14H15BrF3NO2/c15-10-5-3-9(4-6-10)13(20,14(16,17)18)12-19-7-1-2-11(19)8-21-12/h3-6,11-12,20H,1-2,7-8H2/t11-,12+,13+/m0/s1
BGZXWSJPUGOISM-YNEHKIRRSA-N
[H][C@@]12CCCN1[C@]([H])(OC2)[C@](O)(C1=CC=C(Br)C=C1)C(F)(F)F
C14H15BrF3NO2
null
null
(1R)-1-[(3R,7aS)-hexahydropyrrolo[1,2-c][1,3]oxazol-3-yl]-1-(4-bromophenyl)-2,2,2-trifluoroethan-1-ol
null
null
null
InChI=1S/C16H10Cl6/c17-12-13(18)15(20)11-9-5-8(6-3-1-2-4-7(6)9)10(11)14(12,19)16(15,21)22/h1-4,8-11H,5H2
BGZYZPUEPFREEI-UHFFFAOYSA-N
ClC1=C(Cl)C2(Cl)C3C4CC(C3C1(Cl)C2(Cl)Cl)C1=CC=CC=C41
C16H10Cl6
ClC1=C(Cl)C2(Cl)C3C4CC(C3C1(Cl)C2(Cl)Cl)C1=CC=CC=C41
null
3,4,5,6,16,16-hexachloropentacyclo[6.6.1.1³,⁶.0²,⁷.0⁹,¹⁴]hexadeca-4,9,11,13-tetraene
null
null
null
InChI=1S/C22H18Br2N4O3S/c1-12-8-9-32-19(12)22(29)25-15-7-5-4-6-14(15)13-10-16(30-2)18(17(11-13)31-3)28-26-20(23)21(24)27-28/h4-11H,1-3H3,(H,25,29)
BGZZRBUZLRTELK-UHFFFAOYSA-N
COC1=CC(=CC(OC)=C1N1N=C(Br)C(Br)=N1)C1=C(NC(=O)C2=C(C)C=CS2)C=CC=C1
C22H18Br2N4O3S
null
null
N-[4'-(4,5-dibromo-2H-1,2,3-triazol-2-yl)-3',5'-dimethoxy-[1,1'-biphenyl]-2-yl]-3-methylthiophene-2-carboxamide
null
null
null
InChI=1S/C15H13BrClF3N2O4S/c1-6-12(14(23)26-3)13(7(2)21-6)27(24,25)22-11-5-10(17)8(4-9(11)16)15(18,19)20/h4-5,21-22H,1-3H3
BHAAWYOPEWBZLG-UHFFFAOYSA-N
CC1=C(C(=C(N1)C)S(=O)(=O)NC2=C(C=C(C(=C2)Cl)C(F)(F)F)Br)C(=O)OC
C15H13BrClF3N2O4S
CC1=C(C(=C(N1)C)S(=O)(=O)NC2=C(C=C(C(=C2)Cl)C(F)(F)F)Br)C(=O)OC
methyl 4-[[2-bromo-5-chloro-4-(trifluoromethyl)phenyl]sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
methyl 4-{[2-bromo-5-chloro-4-(trifluoromethyl)phenyl]sulfamoyl}-2,5-dimethyl-1H-pyrrole-3-carboxylate
null
null
null
InChI=1S/C31H34N4O/c1-6-35(5)22-32-28-21-27(23-14-9-7-10-15-23)30(33-29(28)24-16-11-8-12-17-24)36-26-19-13-18-25(20-26)34-31(2,3)4/h7-22,34H,6H2,1-5H3
BHABHXWQSPORDD-UHFFFAOYSA-N
CCN(C)C=NC1=CC(C2=CC=CC=C2)=C(OC2=CC(NC(C)(C)C)=CC=C2)N=C1C1=CC=CC=C1
C31H34N4O
CCN(C)C=NC1=CC(C2=CC=CC=C2)=C(OC2=CC(NC(C)(C)C)=CC=C2)N=C1C1=CC=CC=C1
null
N'-{6-[3-(tert-butylamino)phenoxy]-2,5-diphenylpyridin-3-yl}-N-ethyl-N-methylmethanimidamide
null
null
null
InChI=1S/C15H22NO.C2F6NO4S2/c1-12-8-7-9-13(2)16(12)17-14(3)15-10-5-4-6-11-15;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-9,15H,3-6,10-11H2,1-2H3;/q+1;-1
BHAFZUWLQCBVJV-UHFFFAOYSA-N
FC(F)(F)[S](=O)(=O)[N-][S](=O)(=O)C(F)(F)F.CC1=CC=CC(C)=[N+]1OC(=C)C1CCCCC1
C17H22F6N2O5S2
null
null
1-[(1-cyclohexylethenyl)oxy]-2,6-dimethylpyridin-1-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
null
null
null
InChI=1S/C15H23NO/c1-2-16-11-7-6-10-15(16)14(12-17)13-8-4-3-5-9-13/h3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3/t14-,15-/m1/s1
BHAGCFGXKSMVPG-PTTDRDKLSA-N
[H][C@@]1(CCCCN1CC)[C@H](CO)C1=CC=CC=C1
C15H23NO
[H]C1(CCCCN1CC)C(CO)C1=CC=CC=C1
(2R)-2-[(2R)-1-ethylpiperidin-2-yl]-2-phenylethanol
(2R)-2-[(2R)-1-ethylpiperidin-2-yl]-2-phenylethan-1-ol
{"alternativeParents":["CHEMONTID:0000195","CHEMONTID:0002279","CHEMONTID:0001852","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003899","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass...
null
null
InChI=1S/C19H24ClN3OS/c1-13-11-23(18(2,3)16-10-19(4,12-20)24-22-16)21-17(13)14-8-6-7-9-15(14)25-5/h6-9,11H,10,12H2,1-5H3
BHAHWWSVHZBALM-UHFFFAOYSA-N
CSC1=C(C=CC=C1)C1=NN(C=C1C)C(C)(C)C1=NOC(C)(CCl)C1
C19H24ClN3OS
null
null
5-(chloromethyl)-5-methyl-3-(2-{4-methyl-3-[2-(methylsulfanyl)phenyl]-1H-pyrazol-1-yl}propan-2-yl)-4,5-dihydro-1,2-oxazole
null
null
null
InChI=1S/C19H17F5N4O3S/c1-3-32(29,30)14-4-10(31-11-6-18(20,21)7-11)8-26-16(14)17-27-12-5-15(19(22,23)24)25-9-13(12)28(17)2/h4-5,8-9,11H,3,6-7H2,1-2H3
BHALPXXNZSEJHA-UHFFFAOYSA-N
CCS(=O)(=O)C1=C(N=CC(=C1)OC2CC(C2)(F)F)C3=NC4=CC(=NC=C4N3C)C(F)(F)F
C19H17F5N4O3S
CCS(=O)(=O)C1=C(N=CC(=C1)OC2CC(C2)(F)F)C3=NC4=CC(=NC=C4N3C)C(F)(F)F
2-[5-(3,3-difluorocyclobutyl)oxy-3-ethylsulfonylpyridin-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
5-(3,3-difluorocyclobutoxy)-3-(ethanesulfonyl)-2-[3-methyl-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-yl]pyridine
null
null
null
InChI=1S/C25H25NO/c1-16-10-8-13-19-22(16)18-12-9-11-17(2)23(18)26(24(19)27)21-15-7-6-14-20(21)25(3,4)5/h6-15H,1-5H3
BHAMVPCMTIGVBD-UHFFFAOYSA-N
CC1=C2N(C(=O)C3=CC=CC(C)=C3C2=CC=C1)C1=C(C=CC=C1)C(C)(C)C
C25H25NO
null
null
5-(2-tert-butylphenyl)-4,10-dimethyl-5,6-dihydrophenanthridin-6-one
null
null
null
InChI=1S/C32H32ClN5O3/c1-21-6-9-24(10-7-21)41-31(39)38-15-13-37(14-16-38)30-25-11-8-23(33)17-22(25)18-27(26-5-4-12-35-29(26)30)32(2,40)28-19-34-20-36(28)3/h4-12,17-20,30,40H,13-16H2,1-3H3/t30-,32-/m0/s1
BHASEJWMQIGBGR-CDZUIXILSA-N
CN1C=NC=C1[C@@](C)(O)C1=CC2=CC(Cl)=CC=C2[C@H](N2CCN(CC2)C(=O)OC2=CC=C(C)C=C2)C2=NC=CC=C12
C32H32ClN5O3
null
null
4-methylphenyl 4-[(2S)-13-chloro-9-[(1S)-1-hydroxy-1-(1-methyl-1H-imidazol-5-yl)ethyl]-4-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl]piperazine-1-carboxylate
null
null
null
InChI=1S/C17H19Cl2N3O6S/c1-8-11(20-21(4)14(8)29(6)26)12-9(18)7-10(19)13(22(12)25)15(23)28-17(2,3)16(24)27-5/h7H,1-6H3
BHAWLQVBOGHVQP-UHFFFAOYSA-N
COC(=O)C(C)(C)OC(=O)C1=[N](=O)C(C2=NN(C)C(=C2C)[S](C)=O)=C(Cl)C=C1Cl
C17H19Cl2N3O6S
null
null
methyl 2-[3,5-dichloro-6-(5-methanesulfinyl-1,4-dimethyl-1H-pyrazol-3-yl)-1-oxo-1λ⁵-pyridine-2-carbonyloxy]-2-methylpropanoate
null
null
null
InChI=1S/C21H17N5O2S/c1-4-15-6-5-7-19(26-21(27)25(3)23-24-26)18(15)13-28-17-10-8-16(9-11-17)20-12-22-14(2)29-20/h1,5-12H,13H2,2-3H3
BHAYFEAWKKYCIK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C=C2)C2=CN=C(C)S2)C(=CC=C1)C#C
C21H17N5O2S
CN1N=NN(C1=O)C1=C(COC2=CC=C(C=C2)C2=CN=C(C)S2)C(=CC=C1)C#C
null
1-(3-ethynyl-2-{[4-(2-methyl-1,3-thiazol-5-yl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H18O3/c1-5-12(11-9-7-6-8-10-11)13(15)16-17-14(2,3)4/h5-10H,1-4H3/b12-5+
BHAYZKJLCDEAER-LFYBBSHMSA-N
C\C=C(\C(=O)OOC(C)(C)C)C1=CC=CC=C1
C14H18O3
null
null
tert-butyl (2E)-2-phenylbut-2-eneperoxoate
null
null
null
InChI=1S/C32H44N2S2/c1-11-25(7)31(9,21-23(3)4)33-27-17-13-15-19-29(27)35-36-30-20-16-14-18-28(30)34-32(10,22-24(5)6)26(8)12-2/h11-20,25-26,33-34H,1-3,5,21-22H2,4,6-10H3
BHBATNQFACCEOG-UHFFFAOYSA-N
CC(C=C)C(C)(CC(C)=C)NC1=C(SSC2=C(NC(C)(CC(C)=C)C(C)C=C)C=CC=C2)C=CC=C1
C32H44N2S2
CC(C=C)C(C)(CC(C)=C)NC1=C(SSC2=C(NC(C)(CC(C)=C)C(C)C=C)C=CC=C2)C=CC=C1
null
N-(2,4,5-trimethylhepta-1,6-dien-4-yl)-2-({2-[(2,4,5-trimethylhepta-1,6-dien-4-yl)amino]phenyl}disulfanyl)aniline
null
null
null
InChI=1S/C24H36BrNO4Si/c1-9-29-23(27)22(24(28)30-10-2)20-14-26(21-12-11-18(25)13-19(20)21)31(15(3)4,16(5)6)17(7)8/h11-17,22H,9-10H2,1-8H3
BHBBVLZVHWPYIC-UHFFFAOYSA-N
CCOC(=O)C(C(=O)OCC)C1=CN(C2=CC=C(Br)C=C12)[Si](C(C)C)(C(C)C)C(C)C
C24H36BrNO4Si
CCOC(=O)C(C(=O)OCC)C1=CN(C2=CC=C(Br)C=C12)[Si](C(C)C)(C(C)C)C(C)C
null
1,3-diethyl 2-{5-bromo-1-[tris(propan-2-yl)silyl]-1H-indol-3-yl}propanedioate
null
null
null
InChI=1S/C37H50N6O7/c44-32(26-12-4-18-38-26)39-19-5-13-27(39)33(45)40-20-6-14-28(40)34(46)41-21-7-15-29(41)35(47)42-22-8-16-30(42)36(48)43-23-9-17-31(43)37(49)50-24-25-10-2-1-3-11-25/h1-3,10-11,26-31,38H,4-9,12-24H2/t26-,27-,28-,29-,30-,31-/m0/s1
BHBCUZVGUGTAAU-HPMAGDRPSA-N
O=C(OCC1=CC=CC=C1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
C37H50N6O7
null
null
benzyl (2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
null
null
null
InChI=1S/C18H12BrClF2N2O2/c19-18(25)13-3-1-2-11(9-21)14(13)10-26-17-6-7-24(23-17)12-4-5-15(20)16(22)8-12/h1-8H,9-10H2
BHBHADANAOZWOL-UHFFFAOYSA-N
FCC1=CC=CC(C(Br)=O)=C1COC1=NN(C=C1)C1=CC(F)=C(Cl)C=C1
C18H12BrClF2N2O2
null
null
2-({[1-(4-chloro-3-fluorophenyl)-1H-pyrazol-3-yl]oxy}methyl)-3-(fluoromethyl)benzoyl bromide
null
null
null
InChI=1S/C27H28F3N5O2/c1-34-11-13-35(14-12-34)18-21-7-6-20(16-24(21)27(28,29)30)26(37)33-22-8-4-19(5-9-22)15-25(36)32-23-3-2-10-31-17-23/h2-10,16-17H,11-15,18H2,1H3,(H,32,36)(H,33,37)
BHBHSQRHYMLHMW-UHFFFAOYSA-N
CN1CCN(CC2=C(C=C(C=C2)C(=O)NC2=CC=C(CC(=O)NC3=CN=CC=C3)C=C2)C(F)(F)F)CC1
C27H28F3N5O2
null
null
4-[(4-methylpiperazin-1-yl)methyl]-N-(4-{[(pyridin-3-yl)carbamoyl]methyl}phenyl)-3-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C36H21N3OS/c1-2-11-23-21-31-29(20-22(23)10-1)39(28-16-6-7-17-30(28)40-31)36-35(37-26-14-4-5-15-27(26)38-36)25-13-9-19-33-34(25)24-12-3-8-18-32(24)41-33/h1-21H
BHBJAEUENCZMSG-UHFFFAOYSA-N
O1C2=CC=CC=C2N(C2=CC3=CC=CC=C3C=C12)C1=NC2=C(C=CC=C2)N=C1C1=C2C(SC3=CC=CC=C23)=CC=C1
C36H21N3OS
null
null
12-(3-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}quinoxalin-2-yl)-12H-5-oxa-12-azatetracene
null
null
null
InChI=1S/C13H10FNO3/c1-17-13(16)11-6-3-7-15-12(11)18-10-5-2-4-9(14)8-10/h2-8H,1H3
BHBKLDVOKQQJQS-UHFFFAOYSA-N
COC(=O)C1=C(OC2=CC(F)=CC=C2)N=CC=C1
C13H10FNO3
null
null
methyl 2-(3-fluorophenoxy)pyridine-3-carboxylate
null
null
null
InChI=1S/C22H27N5O2/c1-4-28-19-13-16(7-10-18(19)29-14(2)3)20(22-25-11-12-26-22)27-17-8-5-15(6-9-17)21(23)24/h5-14,20,27H,4H2,1-3H3,(H3,23,24)(H,25,26)
BHBMIBBTFMPJDB-UHFFFAOYSA-N
CCOC1=C(OC(C)C)C=CC(=C1)C(NC1=CC=C(C=C1)C(N)=N)C1=NC=CN1
C22H27N5O2
CCOc1cc(C(Nc2ccc(C(=N)N)cc2)c2ncc[nH]2)ccc1OC(C)C
4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide
4-({[3-ethoxy-4-(propan-2-yloxy)phenyl](1H-imidazol-2-yl)methyl}amino)benzene-1-carboximidamide
{"alternativeParents":["CHEMONTID:0003924","CHEMONTID:0004742","CHEMONTID:0000284","CHEMONTID:0002458","CHEMONTID:0000128","CHEMONTID:0000078","CHEMONTID:0004144","CHEMONTID:0003152","CHEMONTID:0001045","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002341","intermediateNodes":[],"kingdom":"CHEMONT...
{"ep":1,"us":2,"wo":2}
null
InChI=1S/C23H26ClN3O3S2/c1-4-25-20(28)15(3)27-21(29)18-14(2)19(22-26-11-13-31-22)32-23(18)30-12-7-9-16-8-5-6-10-17(16)24/h5-6,8,10-11,13,15H,4,7,9,12H2,1-3H3,(H,25,28)(H,27,29)
BHBMSIWOUAAXKF-UHFFFAOYSA-N
CCNC(=O)C(C)NC(=O)C1=C(OCCCC2=C(Cl)C=CC=C2)SC(=C1C)C1=NC=CS1
C23H26ClN3O3S2
null
null
2-({2-[3-(2-chlorophenyl)propoxy]-4-methyl-5-(1,3-thiazol-2-yl)thiophen-3-yl}formamido)-N-ethylpropanamide
null
null
null
InChI=1S/C24H29N3O3/c1-6-17-8-10-21(25-24(28)29-5)19(13-17)15-30-23-11-9-18(12-16(23)3)22-14-20(7-2)27(4)26-22/h8-14H,6-7,15H2,1-5H3,(H,25,28)
BHBODTCKTQCHHM-UHFFFAOYSA-N
CCC1=CC(=NN1C)C1=CC(C)=C(OCC2=C(NC(=O)OC)C=CC(CC)=C2)C=C1
C24H29N3O3
null
null
methyl N-(4-ethyl-2-{[4-(5-ethyl-1-methyl-1H-pyrazol-3-yl)-2-methylphenoxy]methyl}phenyl)carbamate
null
null
null
InChI=1S/C17H9Cl2F3N4O2S/c1-8(18)7-25-11-5-10(9(20)4-12(11)29-16(25)28)26-14(27)6-13(17(19,21)22)24-3-2-23-15(24)26/h2-6H,1,7H2
BHBOZPMAUSIYFY-UHFFFAOYSA-N
FC1=C(C=C2N(CC(Cl)=C)C(=O)SC2=C1)N1C2=NC=CN2C(=CC1=O)C(F)(F)Cl
C17H9Cl2F3N4O2S
FC1=C(C=C2N(CC(Cl)=C)C(=O)SC2=C1)N1C2=NC=CN2C(=CC1=O)C(F)(F)Cl
null
5-[5-(chlorodifluoromethyl)-7-oxo-7H,8H-imidazo[1,2-a]pyrimidin-8-yl]-3-(2-chloroprop-2-en-1-yl)-6-fluoro-2,3-dihydro-1,3-benzothiazol-2-one
null
null
null
InChI=1S/C17H15N3O2/c1-10-7-8-13(12-6-4-3-5-11(10)12)15-16(21)14(9-18)19-20(2)17(15)22/h3-6,8,10,21H,7H2,1-2H3
BHBWXXDLVKCQHQ-UHFFFAOYSA-N
CC1CC=C(C2=CC=CC=C12)C1=C(O)C(=NN(C)C1=O)C#N
C17H15N3O2
null
null
4-hydroxy-1-methyl-5-(4-methyl-3,4-dihydronaphthalen-1-yl)-6-oxo-1,6-dihydropyridazine-3-carbonitrile
null
null
null
InChI=1S/C21H16BrClF7N5O5S2/c1-3-31-42(39,40)18-16(32-15-5-4-10(22)8-34(15)18)35-9-33(2)13-7-14(12(23)6-11(13)17(35)36)41(37,38)21(29,30)19(24,25)20(26,27)28/h4-8,31H,3,9H2,1-2H3
BHBXZWLXOYICKR-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=C(N=C2C=CC(Br)=CN12)N1CN(C)C2=CC(=C(Cl)C=C2C1=O)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
C21H16BrClF7N5O5S2
CCNS(=O)(=O)C1=C(N=C2C=CC(Br)=CN12)N1CN(C)C2=CC(=C(Cl)C=C2C1=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
null
6-bromo-2-[6-chloro-7-(1,1,2,2,3,3,3-heptafluoropropanesulfonyl)-1-methyl-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl]-N-ethylimidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C20H27ClN2O3S/c1-15-5-8-18(9-6-15)27(24,25)22-14-16(11-12-23(2)3)19-13-17(21)7-10-20(19)26-4/h5-10,13,16,22H,11-12,14H2,1-4H3
BHCBABDQCBOSTQ-UHFFFAOYSA-N
COC1=C(C=C(Cl)C=C1)C(CCN(C)C)CN[S](=O)(=O)C1=CC=C(C)C=C1
C20H27ClN2O3S
COC1=C(C=C(Cl)C=C1)C(CCN(C)C)CNS(=O)(=O)C1=CC=C(C)C=C1
null
N-[2-(5-chloro-2-methoxyphenyl)-4-(dimethylamino)butyl]-4-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C22H40O4/c1-15(2)11-17(5)13-21(23)25-19-9-7-8-10-20(19)26-22(24)14-18(6)12-16(3)4/h15-20H,7-14H2,1-6H3
BHCBEXWBHYMEPK-UHFFFAOYSA-N
CC(C)CC(C)CC(=O)OC1CCCCC1OC(=O)CC(C)CC(C)C
C22H40O4
null
null
2-[(3,5-dimethylhexanoyl)oxy]cyclohexyl 3,5-dimethylhexanoate
null
null
null
InChI=1S/C17H14FNO2/c18-14-7-3-1-5-12(14)11-19-15-8-4-2-6-13(15)16(20)9-10-17(19)21/h1-8H,9-11H2
BHCDXVKFRZCNJM-UHFFFAOYSA-N
C1CC(=O)N(C2=CC=CC=C2C1=O)CC3=CC=CC=C3F
C17H14FNO2
C1CC(=O)N(C2=CC=CC=C2C1=O)CC3=CC=CC=C3F
1-[(2-fluorophenyl)methyl]-3,4-dihydro-1-benzazepine-2,5-dione
1-[(2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-2,5-dione
null
null
null
InChI=1S/C21H25FN2O6S/c1-7-24-20(25)16(17(19(23-24)29-5)30-31(6,26)27)15-14-10-13(22)9-8-12(14)11-21(2,3)18(15)28-4/h8-10H,7,11H2,1-6H3
BHCMKOFNMUXCHZ-UHFFFAOYSA-N
CCN1N=C(OC)C(O[S](C)(=O)=O)=C(C1=O)C1=C(OC)C(C)(C)CC2=CC=C(F)C=C12
C21H25FN2O6S
null
null
1-ethyl-5-(7-fluoro-2-methoxy-3,3-dimethyl-3,4-dihydronaphthalen-1-yl)-3-methoxy-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C12H11NO4/c14-10-5-6-11(15)13(10)9-4-2-1-3-8(9)7-12(16)17/h1-4H,5-7H2,(H,16,17)
BHCQLXZMUOSFCG-UHFFFAOYSA-N
C1CC(=O)N(C1=O)C2=CC=CC=C2CC(=O)O
C12H11NO4
C1CC(=O)N(C1=O)C2=CC=CC=C2CC(=O)O
2-[2-(2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
2-[2-(2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
{"alternativeParents":["CHEMONTID:0003031","CHEMONTID:0001658","CHEMONTID:0002279","CHEMONTID:0000090","CHEMONTID:0003033","CHEMONTID:0000160","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
null
null
InChI=1S/C30H29ClN4O6/c1-20(36)40-29(28(37)39-19-21-8-4-3-5-9-21)41-30(38)35-25-11-7-6-10-23(25)27(34-16-14-33(2)15-17-34)32-24-18-22(31)12-13-26(24)35/h3-13,18,29H,14-17,19H2,1-2H3
BHCQRASBYFBPTB-UHFFFAOYSA-N
CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2N(C(=O)OC(OC(C)=O)C(=O)OCC2=CC=CC=C2)C2=CC=CC=C12
C30H29ClN4O6
CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2N(C(=O)OC(OC(C)=O)C(=O)OCC2=CC=CC=C2)C2=CC=CC=C12
null
benzyl 2-(acetyloxy)-2-[6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carbonyloxy]acetate
null
null
null
InChI=1S/C23H16ClF3N6O7/c1-4-14-16(11(2)34)31-33(18-15(24)9-13(10-29-18)23(25,26)27)17(14)30-22(37)40-21(19(35)32-38-3)39-20(36)12-5-7-28-8-6-12/h1,5-10,21H,2-3H3,(H,30,37)(H,32,35)
BHCQUWDICUKJHX-UHFFFAOYSA-N
CONC(=O)C(OC(=O)NC1=C(C#C)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C(C)=O)OC(=O)C1=CC=NC=C1
C23H16ClF3N6O7
null
null
[({3-acetyl-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-ethynyl-1H-pyrazol-5-yl}carbamoyl)oxy](methoxycarbamoyl)methyl pyridine-4-carboxylate
null
null
null
InChI=1S/C18H20FN3O5/c1-4-7-22(2)27-14-10-25-17(23)12-5-6-13(19)16(15(12)14)26-18-20-8-11(24-3)9-21-18/h5-6,8-9,14H,4,7,10H2,1-3H3
BHCUZPOWEUHWBY-UHFFFAOYSA-N
CCCN(C)OC1COC(=O)C2=CC=C(F)C(OC3=NC=C(OC)C=N3)=C12
C18H20FN3O5
null
null
6-fluoro-5-[(5-methoxypyrimidin-2-yl)oxy]-4-{[methyl(propyl)amino]oxy}-3,4-dihydro-1H-2-benzopyran-1-one
null
null
null
InChI=1S/C42H65N11O12/c1-9-22(6)34(42(64)65)53-38(60)28(14-25-10-12-27(55)13-11-25)48-31(56)17-45-37(59)30(18-54)50-36(58)24(8)47-40(62)32(20(2)3)52-39(61)29(15-26-16-44-19-46-26)49-41(63)33(21(4)5)51-35(57)23(7)43/h10-13,16,19-24,28-30,32-34,54-55H,9,14-15,17-18,43H2,1-8H3,(H,44,46)(H,45,59)(H,47,62)(H,48,56)(H,49,63)...
BHCVOJCBEXSMST-CGQGEVPESA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(C)C)C(O)=O
C42H65N11O12
null
null
(2S,3S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanamido]-3-methylbutanamido]propanamido]-3-hydroxypropanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C19H25N3OS/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)22-19(24)17(12-20)18(21)23/h8-11,13-14,17H,2-7H2,1H3,(H2,21,23)(H,22,24)/t13-,14-,17?
BHCXGOFPQXLULV-KDMJMNFUSA-N
CCC[C@H]1CC[C@@H](CC1)C1=CC=C(NC(=S)C(C#N)C(N)=O)C=C1
C19H25N3OS
null
null
2-cyano-2-({4-[(1s,4r)-4-propylcyclohexyl]phenyl}carbamothioyl)acetamide
null
null
null
InChI=1S/C17H12F5N5OS/c18-8-1-2-11(10(19)5-8)24-16(29)14-9(3-4-27-7-23-25-15(14)27)12-6-13(26-28-12)17(20,21)22/h1-2,5-7,9,14H,3-4H2,(H,24,29)
BHDAVSAIUGRIDJ-UHFFFAOYSA-N
FC1=CC(F)=C(NC(=S)C2C(CCN3C=NN=C23)C2=CC(=NO2)C(F)(F)F)C=C1
C17H12F5N5OS
null
null
N-(2,4-difluorophenyl)-7-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-8-carbothioamide
null
null
null
InChI=1S/C60H34N6O/c1-2-15-37-33-51-44(32-36(37)14-1)54-40-17-4-3-16-38(40)34-52-59(54)66(51)50-26-11-10-25-49(50)65(52)39-30-28-35(29-31-39)55-57(63-47-23-8-6-21-45(47)61-55)58-56(62-46-22-7-9-24-48(46)64-58)43-20-13-19-42-41-18-5-12-27-53(41)67-60(42)43/h1-34H
BHDMIDFGQVGCBY-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=CC(=C12)C1=NC2=C(C=CC=C2)N=C1C1=NC2=C(C=CC=C2)N=C1C1=CC=C(C=C1)N1C2=C3N(C4=CC5=CC=CC=C5C=C4C3=C3C=CC=CC3=C2)C2=CC=CC=C12
C60H34N6O
null
null
8-[4-(3'-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-[2,2'-biquinoxalin]-3-yl)phenyl]-1,8-diazaheptacyclo[15.10.1.0²,⁷.0⁹,²⁸.0¹¹,¹⁶.0¹⁸,²⁷.0²⁰,²⁵]octacosa-2,4,6,9(28),10,12,14,16,18,20,22,24,26-tridecaene
null
null
null
InChI=1S/C23H24Cl2O3/c1-6-14-7-8-15(16-9-10-18(24)19(12-16)27-5)11-17(14)20-21(26)13(2)28-23(3,4)22(20)25/h7-13H,6H2,1-5H3
BHDOUNNBHMZMEN-UHFFFAOYSA-N
CCC1=C(C=C(C=C1)C1=CC(OC)=C(Cl)C=C1)C1=C(Cl)C(C)(C)OC(C)C1=O
C23H24Cl2O3
null
null
5-chloro-4-{4'-chloro-4-ethyl-3'-methoxy-[1,1'-biphenyl]-3-yl}-2,6,6-trimethyl-3,6-dihydro-2H-pyran-3-one
null
null
null
InChI=1S/C25H24ClN7O4S/c1-15-10-22(33(32-15)21-9-6-17(26)11-16(21)13-30-24(34)12-27)25(35)31-18-7-8-20(29-14-18)19-4-2-3-5-23(19)38(28,36)37/h2-11,14H,12-13,27H2,1H3,(H,30,34)(H,31,35)(H2,28,36,37)
BHDQQKFDLQVFNU-UHFFFAOYSA-N
CC1=NN(C(=C1)C(=O)NC1=CN=C(C=C1)C1=C(C=CC=C1)[S](N)(=O)=O)C1=C(CNC(=O)CN)C=C(Cl)C=C1
C25H24ClN7O4S
CC1=NN(C(=C1)C(=O)NC1=CN=C(C=C1)C1=C(C=CC=C1)S(N)(=O)=O)C1=C(CNC(=O)CN)C=C(Cl)C=C1
null
1-{2-[(2-aminoacetamido)methyl]-4-chlorophenyl}-3-methyl-N-[6-(2-sulfamoylphenyl)pyridin-3-yl]-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C44H38BN3S/c1-29(2)35-19-13-20-36(30(3)4)41(35)32-22-23-37-31(28-32)24-26-47-43(37)46-44-42-39(38-18-11-12-21-40(38)49-42)25-27-48(44)45(47,33-14-7-5-8-15-33)34-16-9-6-10-17-34/h5-30H,1-4H3
BHDVHOBNYWNURI-UHFFFAOYSA-N
CC(C)C1=CC=CC(C(C)C)=C1C1=CC2=CC=[N]3C([N-]C4=[N](C=CC5=C4SC4=CC=CC=C54)[B+3]3([C-]3=CC=CC=C3)[C-]3=CC=CC=C3)=C2C=C1
C44H38BN3S
null
null
null
null
null
null
InChI=1S/C45H48F4N4O4/c1-27-16-34(38-10-6-8-32(28(38)2)25-56-44-21-40(46)36(19-42(44)48)23-50-12-14-52-30(4)54)18-35(17-27)39-11-7-9-33(29(39)3)26-57-45-22-41(47)37(20-43(45)49)24-51-13-15-53-31(5)55/h6-11,16-22,50-51H,12-15,23-26H2,1-5H3,(H,52,54)(H,53,55)
BHEAFFJVABMXLJ-UHFFFAOYSA-N
CC(=O)NCCNCC1=CC(F)=C(OCC2=CC=CC(=C2C)C2=CC(=CC(C)=C2)C2=C(C)C(COC3=C(F)C=C(CNCCNC(C)=O)C(F)=C3)=CC=C2)C=C1F
C45H48F4N4O4
CC(=O)NCCNCC1=CC(F)=C(OCC2=CC=CC(=C2C)C2=CC(=CC(C)=C2)C2=C(C)C(COC3=C(F)C=C(CNCCNC(C)=O)C(F)=C3)=CC=C2)C=C1F
null
N-{2-[({4-[(3-{3'-[(4-{[(2-acetamidoethyl)amino]methyl}-2,5-difluorophenoxy)methyl]-2',5-dimethyl-[1,1'-biphenyl]-3-yl}-2-methylphenyl)methoxy]-2,5-difluorophenyl}methyl)amino]ethyl}acetamide
null
null
null
InChI=1S/C13H16BrN3O4/c1-7(2)9-6-15-12(16(9)3)17-10(21-13(19)20-4)5-8(14)11(17)18/h5-7,10H,1-4H3
BHEGCFZCVXGHCZ-UHFFFAOYSA-N
COC(=O)OC1C=C(Br)C(=O)N1C1=NC=C(C(C)C)N1C
C13H16BrN3O4
null
null
4-bromo-1-[1-methyl-5-(propan-2-yl)-1H-imidazol-2-yl]-5-oxo-2,5-dihydro-1H-pyrrol-2-yl methyl carbonate
null
null
null
InChI=1S/C20H30ClN3O5/c1-13(2)18(24-20(26)29-14(3)4)19(25)23-15(5)12-22-28-11-10-27-17-9-7-6-8-16(17)21/h6-9,12-15,18H,10-11H2,1-5H3,(H,23,25)(H,24,26)/t15?,18-/m0/s1
BHEGEIXZBQEKCZ-PKHIMPSTSA-N
CC(C)OC(=O)N[C@@H](C(C)C)C(=O)NC(C)C=NOCCOC1=C(Cl)C=CC=C1
C20H30ClN3O5
CC(C)OC(=O)NC(C(C)C)C(=O)NC(C)C=NOCCOC1=C(Cl)C=CC=C1
null
propan-2-yl N-[(1S)-1-[(1-{[2-(2-chlorophenoxy)ethoxy]imino}propan-2-yl)carbamoyl]-2-methylpropyl]carbamate
null
null
null
InChI=1S/C15H14N6O3S/c1-14(2,3)18-11-15(19-13-20(11)16-7-25-13)9-6-8(21(23)24)4-5-10(9)17-12(15)22/h4-7H,1-3H3,(H,17,22)
BHEGZUUDPSACSF-UHFFFAOYSA-N
CC(C)(C)N=C1N2N=CSC2=NC11C(=O)NC2=CC=C(C=C12)[N](=O)=O
C15H14N6O3S
null
null
5-(tert-butylimino)-5'-nitro-1',2'-dihydro-5H-spiro[imidazo[2,1-b][1,3,4]thiadiazole-6,3'-indol]-2'-one
null
null
null
InChI=1S/C17H22N2O2/c1-5-19(16(20)21-17(2,3)4)12-13-10-14-8-6-7-9-15(14)18-11-13/h6-11H,5,12H2,1-4H3
BHELNCUCZJZGRW-UHFFFAOYSA-N
CCN(CC1=CC2=C(C=CC=C2)N=C1)C(=O)OC(C)(C)C
C17H22N2O2
CCN(CC1=CC2=CC=CC=C2N=C1)C(=O)OC(C)(C)C
tert-butyl N-ethyl-N-(quinolin-3-ylmethyl)carbamate
tert-butyl N-ethyl-N-[(quinolin-3-yl)methyl]carbamate
{"alternativeParents":["CHEMONTID:0000089","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0002452","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001253","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"ep":1,"jp":1,"us":1,"wo":1}
null
InChI=1S/C24H29N3O3.2ClH/c1-17(26(2)3)22(27-12-11-25-16-27)20-6-5-19-14-21(8-7-18(19)13-20)30-15-24(23(28)29)9-4-10-24;;/h5-8,11-14,16-17,22H,4,9-10,15H2,1-3H3,(H,28,29);2*1H/t17-,22+;;/m0../s1
BHESBJXDIMNCPA-GEIFWLROSA-N
C[C@@H]([C@@H](N1C=CN=C1)C1=CC2=C(C=C1)C=C(OCC1(CCC1)C(O)=O)C=C2)N(C)C.Cl.Cl
C24H31Cl2N3O3
null
null
1-[({6-[(1S,2S)-2-(dimethylamino)-1-(1H-imidazol-1-yl)propyl]naphthalen-2-yl}oxy)methyl]cyclobutane-1-carboxylic acid dihydrochloride
null
null
null
InChI=1S/C11H14N2O2.C2H2O4/c1-12-3-2-7-6-13-11-9(7)4-8(14)5-10(11)15;3-1(4)2(5)6/h4-6,12-15H,2-3H2,1H3;(H,3,4)(H,5,6)
BHEULCJUNSOLOD-UHFFFAOYSA-N
OC(=O)C(O)=O.CNCCC1=CNC2=C(O)C=C(O)C=C12
C13H16N2O6
null
null
3-[2-(methylamino)ethyl]-1H-indole-5,7-diol; oxalic acid
null
null
null
InChI=1S/C6H10N2O/c1-3-4-6-7-5(2)9-8-6/h3-4H2,1-2H3
BHEWJAIXUMSOCL-UHFFFAOYSA-N
CCCC1=NOC(=N1)C
C6H10N2O
CCCC1=NOC(=N1)C
5-methyl-3-propyl-1,2,4-oxadiazole
5-methyl-3-propyl-1,2,4-oxadiazole
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"substituents":["Heteroaromatic compound","1,2,4-oxadiazole","Oxacycle","Azacycle","Organic nitrogen compound","Organic oxygen compou...
{"wo":1,"us":25}
null
InChI=1S/C25H25NOSi/c1-28(2,3)24(19-12-6-4-7-13-19)23-22-17-11-10-14-20(22)18-26(25(23)27)21-15-8-5-9-16-21/h4-17H,18H2,1-3H3/b24-23-
BHFBTESZRWYENQ-VHXPQNKSSA-N
C[Si](C)(C)C(\C1=CC=CC=C1)=C1/C(=O)N(CC2=CC=CC=C12)C1=CC=CC=C1
C25H25NOSi
null
null
(4Z)-2-phenyl-4-[phenyl(trimethylsilyl)methylidene]-1,2,3,4-tetrahydroisoquinolin-3-one
null
null
null
InChI=1S/C17H24BrN3O6.C2HF3O2/c18-6-5-11-9-21(17(25)20-16(11)24)14-8-12(13(10-22)26-14)27-15(23)4-2-1-3-7-19;3-2(4,5)1(6)7/h5-6,9,12-14,22H,1-4,7-8,10,19H2,(H,20,24,25);(H,6,7)/b6-5+;/t12-,13+,14+;/m0./s1
BHFNHDHZOKMMQT-YAFNCYSKSA-N
OC(=O)C(F)(F)F.NCCCCCC(=O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=C(\C=C\Br)C(=O)NC1=O
C19H25BrF3N3O8
null
null
(2R,3S,5R)-5-{5-[(E)-2-bromoethenyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}-2-(hydroxymethyl)oxolan-3-yl 6-aminohexanoate; trifluoroacetic acid
null
null
null
InChI=1S/C10H11NO3.CH4N2S.Cu/c1-7(10(13)14)11-6-8-4-2-3-5-9(8)12;2-1(3)4;/h2-7,12H,1H3,(H,13,14);2-3H2;/q;;+2/p-2
BHFORVRTQCMWHS-UHFFFAOYSA-L
CC1C(=O)[O-][Cu++]2([O-]C3=CC=CC=C3C=[N]12)[S]=C(N)N
C11H13CuN3O3S
null
null
null
null
null
null
InChI=1S/C24H20N2O3/c1-28-24-12-15(10-11-21(24)27)19-14-20(26-18-8-4-3-7-17(18)25-19)23-13-16-6-2-5-9-22(16)29-23/h2-13,19,25,27H,14H2,1H3
BHFRETWOCQTSRN-UHFFFAOYSA-N
COC1=C(O)C=CC(=C1)C1CC(=NC2=CC=CC=C2N1)C1=CC2=CC=CC=C2O1
C24H20N2O3
null
null
4-[4-(1-benzofuran-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]-2-methoxyphenol
null
null
null
InChI=1S/C17H16Br2F3N7O/c1-8(24-16(30)10-7-28(3)27-14(10)17(20,21)22)4-12-11(18)5-13(15(19)25-12)29-23-6-9(2)26-29/h5-8H,4H2,1-3H3,(H,24,30)
BHFWKEMXDLXITI-UHFFFAOYSA-N
CC(CC1=C(Br)C=C(N2N=CC(C)=N2)C(Br)=N1)NC(=O)C1=CN(C)N=C1C(F)(F)F
C17H16Br2F3N7O
null
null
N-{1-[3,6-dibromo-5-(4-methyl-2H-1,2,3-triazol-2-yl)pyridin-2-yl]propan-2-yl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C24H19N3O3/c1-18-8-10-19(11-9-18)24(22-6-2-4-16-25-22,26-17-5-3-7-23(26)28)20-12-14-21(15-13-20)27(29)30/h2-17H,1H3
BHFWPRGJLNQWQM-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(N1C=CC=CC1=O)(C1=CC=C(C=C1)[N](=O)=O)C1=CC=CC=N1
C24H19N3O3
CC1=CC=C(C=C1)C(N1C=CC=CC1=O)(C1=CC=C(C=C1)N(=O)=O)C1=CC=CC=N1
null
1-[(4-methylphenyl)(4-nitrophenyl)(pyridin-2-yl)methyl]-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C23H19F2N5O2/c1-29-23(31)30(28-27-29)21-7-2-4-17(14-8-9-14)18(21)13-32-16-10-15(11-26-12-16)22-19(24)5-3-6-20(22)25/h2-7,10-12,14H,8-9,13H2,1H3
BHGAWWZDJHBPDN-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CN=CC(=C2)C2=C(F)C=CC=C2F)C(=CC=C1)C1CC1
C23H19F2N5O2
null
null
1-[3-cyclopropyl-2-({[5-(2,6-difluorophenyl)pyridin-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H25N9O2.C4H6N2.Co.2NO3.2H2O/c1-29-12-8-24-18(29)22(33,19-25-9-13-30(19)2)16-6-5-7-17(28-16)23(34,20-26-10-14-31(20)3)21-27-11-15-32(21)4;1-6-3-2-5-4-6;;2*2-1(3)4;;/h5-15,33-34H,1-4H3;2-4H,1H3;;;;2*1H2/q;;+2;2*-1;;
BHGFXIGUFROWLK-UHFFFAOYSA-N
[O-][N](=O)=O.[O-][N](=O)=O.O.O.CN1C=C[N](=C1)[Co++]1234[N]5=C(N(C)C=C5)C(O)(C5=[N]1C=CN5C)C1=CC=CC(=[N]21)C(O)(C1=[N]3C=CN1C)C1=[N]4C=CN1C
C27H35CoN13O10
null
null
null
null
null
null
InChI=1S/C15H13ClFN5O2/c1-15(14(23)20-6-9-2-3-19-13(17)4-9)5-10(22-24-15)11-7-18-8-12(16)21-11/h2-4,7-8H,5-6H2,1H3,(H,20,23)
BHGGBORHPJUXMJ-UHFFFAOYSA-N
CC1(CC(=NO1)C1=NC(Cl)=CN=C1)C(=O)NCC1=CC=NC(F)=C1
C15H13ClFN5O2
null
null
3-(6-chloropyrazin-2-yl)-N-[(2-fluoropyridin-4-yl)methyl]-5-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C24H22Cl2FN3O2/c1-13-6-9-22(31)23(24(13)32)21(30-29)11-16(15-4-2-3-5-18(15)25)17(12-28)14-7-8-19(26)20(27)10-14/h2-5,7-8,10,13,16-17,31H,6,9,11,29H2,1H3
BHGKFKPXOLEHKC-UHFFFAOYSA-N
CC1CCC(O)=C(C(CC(C(C#N)C2=CC(F)=C(Cl)C=C2)C2=C(Cl)C=CC=C2)=NN)C1=O
C24H22Cl2FN3O2
null
null
2-(4-chloro-3-fluorophenyl)-3-(2-chlorophenyl)-5-hydrazinylidene-5-(2-hydroxy-5-methyl-6-oxocyclohex-1-en-1-yl)pentanenitrile
null
null
null
InChI=1S/C17H15F6NO3/c1-3-25-9-11-8-24-7-10(2)15(11)26-12-4-5-14(13(18)6-12)27-17(22,23)16(19,20)21/h4-8H,3,9H2,1-2H3
BHGKRAHQYHQLKM-UHFFFAOYSA-N
CCOCC1=CN=CC(C)=C1OC1=CC(F)=C(OC(F)(F)C(F)(F)F)C=C1
C17H15F6NO3
null
null
3-(ethoxymethyl)-4-[3-fluoro-4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]-5-methylpyridine
null
null
null
InChI=1S/C15H10BrNO/c16-13-9-5-4-8-12(13)14-10-17-15(18-14)11-6-2-1-3-7-11/h1-10H
BHGLUHHKLONGDQ-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC=C(O2)C3=CC=CC=C3Br
C15H10BrNO
C1=CC=C(C=C1)C2=NC=C(O2)C3=CC=CC=C3Br
5-(2-bromophenyl)-2-phenyl-1,3-oxazole
5-(2-bromophenyl)-2-phenyl-1,3-oxazole
{"alternativeParents":["CHEMONTID:0001098","CHEMONTID:0002639","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004342","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C56H42/c1-2-20-40(21-3-1)56(51-30-14-19-37-16-5-7-23-42(37)51)52-35-39(32-33-44(52)50-34-31-38-18-12-28-43(38)55(50)56)53-46-24-8-10-26-48(46)54(49-27-11-9-25-47(49)53)45-29-13-17-36-15-4-6-22-41(36)45/h1-4,6,8-11,13-15,17,19-22,24-27,29-35H,5,7,12,16,18,23,28H2
BHGOJMGMDLLJLZ-UHFFFAOYSA-N
C1CC2=CC=C3C4=CC=C(C=C4C(C3=C2C1)(C1=CC=CC=C1)C1=C2CCCCC2=CC=C1)C1=C2C=CC=CC2=C(C2=CC=CC3=C2C=CC=C3)C2=C1C=CC=C2
C56H42
C1CC2=CC=C3C4=CC=C(C=C4C(C3=C2C1)(C1=CC=CC=C1)C1=C2CCCCC2=CC=C1)C1=C2C=CC=CC2=C(C2=CC=CC3=C2C=CC=C3)C2=C1C=CC=C2
null
9-(naphthalen-1-yl)-10-[10-phenyl-10-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H,2H,3H,10H-cyclopenta[a]fluoren-8-yl]anthracene
null
null
null
InChI=1S/C20H14ClN3O3S/c21-20-22-10-14(28-20)11-24-16-3-1-2-7-23(16)18(25)17(19(24)26)13-4-5-15-12(9-13)6-8-27-15/h1-5,7,9-10H,6,8,11H2
BHGOSYBKUSAIBT-UHFFFAOYSA-N
ClC1=NC=C(C[N+]2=C3C=CC=CN3C(=O)[C-](C2=O)C2=CC=C3OCCC3=C2)S1
C20H14ClN3O3S
null
null
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,3-dihydro-1-benzofuran-5-yl)-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C37H35N2.2C17H11N2.Ir/c1-24(2)32-25(3)20-30-34-33(32)28-18-12-13-19-29(28)35-38-23-31(39(34)35)37(36(30,4)5,21-26-14-8-6-9-15-26)22-27-16-10-7-11-17-27;2*1-3-9-15-13(7-1)14-8-2-4-10-16(14)19(15)17-11-5-6-12-18-17;/h6-18,20,23-24H,21-22H2,1-5H3;2*1-9,11-12H;/q3*-1;+3
BHGRTNJCMGYOOT-UHFFFAOYSA-N
C=12[C-]3=CC=CC=1C1=CC=CC=C1N2C1=CC=CC=[N]1[Ir+3]3123[C-]4=CC=CC5=C4C4=[N]1C=C1C(C(C6=C(C5=C(C(C)=C6)C(C)C)N41)(C)C)(CC1=CC=CC=C1)CC1=CC=CC=C1.C=14[C-]2=CC=CC=1C1=CC=CC=C1N4C1=CC=CC=[N]31
C71H57IrN6
null
null
null
null
null
null
InChI=1S/C19H21NO4/c1-10(21)23-13-5-6-15-19-7-8-20-12(17(13)19)9-11-3-4-14(22-2)18(24-15)16(11)19/h3-6,12-13,15,17,20H,7-9H2,1-2H3/t12-,13+,15+,17-,19-/m1/s1
BHGSJPGZARBKTJ-HOFLAQHISA-N
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]1([H])[C@@H](OC(C)=O)C=C2
C19H21NO4
[H]C12OC3=C(OC)C=CC4=C3C11CCNC([H])(C4)C1([H])C(OC(C)=O)C=C2
null
(1S,5R,13S,16S,17R)-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,14-tetraen-16-yl acetate
null
null
null
InChI=1S/C36H32N3.HI/c1-3-38-25-22-28(31-11-6-9-15-35(31)38)19-17-27(30-21-24-37-34-14-8-5-13-33(30)34)18-20-29-23-26-39(4-2)36-16-10-7-12-32(29)36;/h5-26H,3-4H2,1-2H3;1H/q+1;/p-1
BHGUAQBWDYGFBV-UHFFFAOYSA-M
[I-].CCN1C=CC(=CC=C(C=CC2=CC=[N+](CC)C3=C2C=CC=C3)C2=CC=NC3=C2C=CC=C3)C2=CC=CC=C12
C36H32IN3
null
null
1-ethyl-4-[5-(1-ethyl-1,4-dihydroquinolin-4-ylidene)-3-(quinolin-4-yl)penta-1,3-dien-1-yl]quinolin-1-ium iodide
null
null
null
InChI=1S/C17H14N2S/c1-13(15-5-3-2-4-6-15)12-19-17(20)16-9-7-14(11-18)8-10-16/h2-10H,1,12H2,(H,19,20)
BHGUYNPOTCABQH-UHFFFAOYSA-N
C=C(CNC(=S)C1=CC=C(C=C1)C#N)C1=CC=CC=C1
C17H14N2S
null
null
4-cyano-N-(2-phenylprop-2-en-1-yl)benzene-1-carbothioamide
null
null
null
InChI=1S/C19H17ClFN7O3/c1-11-7-16(28-22-9-18(23-28)30-3)14(21)8-17(11)31-10-12-13(20)5-4-6-15(12)27-19(29)26(2)24-25-27/h4-9H,10H2,1-3H3
BHGXGKNGEKYSOO-UHFFFAOYSA-N
COC1=NN(N=C1)C1=CC(C)=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1F
C19H17ClFN7O3
null
null
1-(3-chloro-2-{[5-fluoro-4-(4-methoxy-2H-1,2,3-triazol-2-yl)-2-methylphenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H18NO5P/c18-16(19)15(9-8-13-7-4-10-17-11-13)22-23(20,21)12-14-5-2-1-3-6-14/h1-7,10-11,15H,8-9,12H2,(H,18,19)(H,20,21)
BHHCTMRETUGFTM-UHFFFAOYSA-N
C1=CC=C(C=C1)CP(=O)(O)OC(CCC2=CN=CC=C2)C(=O)O
C16H18NO5P
C1=CC=C(C=C1)CP(=O)(O)OC(CCC2=CN=CC=C2)C(=O)O
2-[benzyl(hydroxy)phosphoryl]oxy-4-pyridin-3-ylbutanoic acid
2-{[benzyl(hydroxy)phosphoryl]oxy}-4-(pyridin-3-yl)butanoic acid
{"alternativeParents":["CHEMONTID:0001169","CHEMONTID:0001540","CHEMONTID:0002279","CHEMONTID:0001302","CHEMONTID:0004144","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000400","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000089","...
{"us":9,"wo":1}
null
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/i6D2
BHHGXPLMPWCGHP-NCYHJHSESA-N
[2H]C([2H])(CN)C1=CC=CC=C1
C8H11N
C1=CC=C(C=C1)CCN
2,2-dideuterio-2-phenylethanamine
2-phenyl(2,2-²H₂)ethan-1-amine
null
null
null
InChI=1S/C32H34N2O11S2/c1-17-18(2)30-25(19(3)29(17)44-21(5)36)13-14-32(6,45-30)31(37)34-24-11-9-22(10-12-24)7-8-23-15-26(46(38,39)40)28(33-20(4)35)27(16-23)47(41,42)43/h7-12,15-16H,13-14H2,1-6H3,(H,33,35)(H,34,37)(H,38,39,40)(H,41,42,43)
BHHHOIDUEBYVHX-UHFFFAOYSA-N
CC(=O)NC1=C(C=C(C=CC2=CC=C(NC(=O)C3(C)CCC4=C(C)C(OC(C)=O)=C(C)C(C)=C4O3)C=C2)C=C1[S](O)(=O)=O)[S](O)(=O)=O
C32H34N2O11S2
null
null
5-(2-{4-[6-(acetyloxy)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-amido]phenyl}ethenyl)-2-acetamidobenzene-1,3-disulfonic acid
null
null
null
InChI=1S/C21H19BrF3N7O3/c1-4-18-26-20(35-19(24)25)31(27-18)16-8-11(2)17(9-14(16)23)34-10-12-13(22)6-5-7-15(12)32-21(33)30(3)28-29-32/h5-9,19H,4,10H2,1-3H3
BHHLQQBYGREMKD-UHFFFAOYSA-N
CCC1=NN(C(OC(F)F)=N1)C1=C(F)C=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C(C)=C1
C21H19BrF3N7O3
null
null
1-[3-bromo-2-({4-[5-(difluoromethoxy)-3-ethyl-1H-1,2,4-triazol-1-yl]-5-fluoro-2-methylphenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C9H10O2/c1-8(10)4-2-5-9-6-3-7-11-9/h2-3,5-7H,4H2,1H3
BHHMNQLXGBECLH-UHFFFAOYSA-N
CC(=O)CC=CC1=CC=CO1
C9H10O2
null
null
5-(furan-2-yl)pent-4-en-2-one
null
null
null
InChI=1S/C12H12F2O4/c1-3-18-11(16)12(13,14)10-5-4-9(17-2)6-8(10)7-15/h4-7H,3H2,1-2H3
BHHMNUOBLFDIOY-UHFFFAOYSA-N
CCOC(=O)C(F)(F)C1=C(C=O)C=C(OC)C=C1
C12H12F2O4
null
null
ethyl 2,2-difluoro-2-(2-formyl-4-methoxyphenyl)acetate
null
null
null
InChI=1S/C16H15FN6O3S2/c1-10-4-3-5-13(23-16(25)22(2)20-21-23)11(10)8-27-15(26-7-6-24)18-12-9-28-19-14(12)17/h3-6,9H,7-8H2,1-2H3
BHHNMMGLSPEHDX-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(OCC=O)=NC2=CSN=C2F)C(C)=CC=C1
C16H15FN6O3S2
null
null
2-{[(3-fluoro-1,2-thiazol-4-yl)imino]({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)methoxy}acetaldehyde
null
null
null
InChI=1S/C23H24N6O/c1-14(2)29-23-21(22(24)25-13-26-23)19(27-29)9-10-20(30)17-6-5-16-12-18(28(3)4)8-7-15(16)11-17/h5-8,11-14,20,30H,1-4H3,(H2,24,25,26)
BHHPWYFMRXLLAR-UHFFFAOYSA-N
CC(C)N1N=C(C#CC(O)C2=CC3=C(C=C2)C=C(C=C3)N(C)C)C2=C(N)N=CN=C12
C23H24N6O
null
null
3-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1-[6-(dimethylamino)naphthalen-2-yl]prop-2-yn-1-ol
null
null
null
InChI=1S/C24H19BrCl3NO4S2/c25-15-2-8-18(9-3-15)35(32,33)29-13-19(24(30)31)23(34-17-6-4-16(26)5-7-17)12-22(29)14-1-10-20(27)21(28)11-14/h1-11,19,22-23H,12-13H2,(H,30,31)/t19-,22+,23-/m1/s1
BHIKJSFWBYLRDR-ZNKJUUQISA-N
OC(=O)[C@@H]1CN([C@@H](C[C@H]1SC1=CC=C(Cl)C=C1)C1=CC(Cl)=C(Cl)C=C1)[S](=O)(=O)C1=CC=C(Br)C=C1
C24H19BrCl3NO4S2
OC(=O)C1CN(C(CC1SC1=CC=C(Cl)C=C1)C1=CC(Cl)=C(Cl)C=C1)S(=O)(=O)C1=CC=C(Br)C=C1
null
(3S,4R,6S)-1-(4-bromobenzenesulfonyl)-4-[(4-chlorophenyl)sulfanyl]-6-(3,4-dichlorophenyl)piperidine-3-carboxylic acid
null
null
null
InChI=1S/C23H20ClFN8O2/c1-4-20(34)29-14-5-6-18(25)19(8-14)31-21-16(13-7-17(24)22(35-3)26-9-13)11-27-23(32-21)30-15-10-28-33(2)12-15/h4-12H,1H2,2-3H3,(H,29,34)(H2,27,30,31,32)
BHILVXGCEWUEJK-UHFFFAOYSA-N
CN1C=C(C=N1)NC2=NC=C(C(=N2)NC3=C(C=CC(=C3)NC(=O)C=C)F)C4=CC(=C(N=C4)OC)Cl
C23H20ClFN8O2
CN1C=C(C=N1)NC2=NC=C(C(=N2)NC3=C(C=CC(=C3)NC(=O)C=C)F)C4=CC(=C(N=C4)OC)Cl
N-[3-[[5-(5-chloro-6-methoxypyridin-3-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
N-(3-{[5-(5-chloro-6-methoxypyridin-3-yl)-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]amino}-4-fluorophenyl)prop-2-enamide
null
null
null
InChI=1S/C19H20N4O/c20-10-14-17(23-7-5-19(3-4-19)6-8-23)13-9-15(12-1-2-12)21-11-16(13)22-18(14)24/h9,11-12H,1-8H2,(H,22,24)
BHIMBQYAZUUQAP-UHFFFAOYSA-N
C1CC1C2=NC=C3C(=C2)C(=C(C(=O)N3)C#N)N4CCC5(CC5)CC4
C19H20N4O
C1CC1C2=NC=C3C(=C2)C(=C(C(=O)N3)C#N)N4CCC5(CC5)CC4
4-(6-azaspiro[2.5]octan-6-yl)-6-cyclopropyl-2-oxo-1H-1,7-naphthyridine-3-carbonitrile
4-{6-azaspiro[2.5]octan-6-yl}-6-cyclopropyl-2-oxo-1,2-dihydro-1,7-naphthyridine-3-carbonitrile
null
null
null
InChI=1S/C46H64N12O15/c47-17-5-4-9-29(41(67)51-24-38(63)54-32(22-36(50)61)45(71)58-18-6-10-34(58)44(70)57-33(46(72)73)20-25-7-2-1-3-8-25)55-43(69)30(15-16-39(64)65)53-37(62)23-52-42(68)31(19-26-11-13-27(59)14-12-26)56-40(66)28(48)21-35(49)60/h1-3,7-8,11-14,28-34,59H,4-6,9-10,15-24,47-48H2,(H2,49,60)(H2,50,61)(H,51,67)(...
BHIRXVKWGWJXPF-NXBWRCJVSA-N
NCCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C46H64N12O15
null
null
(4S)-4-{[(1S)-5-amino-1-[({[(2S)-3-carbamoyl-1-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-4-{2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}butanoic acid
null
null
null
InChI=1S/C60H103N13O17S/c1-12-32(7)45(62)58(87)72-24-15-18-42(72)53(82)64-37(20-21-44(61)77)57(86)71-23-14-17-41(71)54(83)67-40(29-74)51(80)68-46(33(8)13-2)55(84)65-38(27-30(3)4)50(79)69-47(34(9)75)56(85)70-48(35(10)76)59(88)73-25-16-19-43(73)52(81)63-36(22-26-91-11)49(78)66-39(60(89)90)28-31(5)6/h30-43,45-48,74-76H,12...
BHISCOSAZNPUJN-OOHITFFWSA-N
CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(O)=O
C60H103N13O17S
null
null
(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-methylpentanamido]-4-methylpentanamido]-3-hydroxybutanamido]-3-hydroxybutanoyl]pyrrolidi...
null
null
null
InChI=1S/C29H28NO5P/c1-33-26-19-17-24(18-20-26)22-35-36(32,27-15-9-4-10-16-27)28(25-13-7-3-8-14-25)30-29(31)34-21-23-11-5-2-6-12-23/h2-20,28H,21-22H2,1H3,(H,30,31)/t28-,36+/m1/s1
BHISTAHEEBAGHL-OCKRADGESA-N
COC1=CC=C(CO[P@](=O)([C@@H](NC(=O)OCC2=CC=CC=C2)C2=CC=CC=C2)C2=CC=CC=C2)C=C1
C29H28NO5P
COC1=CC=C(COP(=O)(C(NC(=O)OCC2=CC=CC=C2)C2=CC=CC=C2)C2=CC=CC=C2)C=C1
null
benzyl N-[(R)-[(S)-[(4-methoxyphenyl)methoxy](phenyl)phosphoryl](phenyl)methyl]carbamate
null
null
null
InChI=1S/C25H14F6N2O4/c26-19-9-15(10-20(27)21(19)28)22-32-12-18(24(35)36-13-14-5-2-1-3-6-14)23(34)33(22)16-7-4-8-17(11-16)37-25(29,30)31/h1-12H,13H2
BHITYZNCYACNCJ-UHFFFAOYSA-N
FC1=CC(=CC(F)=C1F)C1=NC=C(C(=O)OCC2=CC=CC=C2)C(=O)N1C1=CC(OC(F)(F)F)=CC=C1
C25H14F6N2O4
FC1=CC(=CC(F)=C1F)C1=NC=C(C(=O)OCC2=CC=CC=C2)C(=O)N1C1=CC(OC(F)(F)F)=CC=C1
null
benzyl 6-oxo-1-[3-(trifluoromethoxy)phenyl]-2-(3,4,5-trifluorophenyl)-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C31H37N5O4/c1-23(18-24-6-4-3-5-7-24)21-35-15-12-27(13-16-35)34-30-31(39)36(17-14-32-30)22-26-10-8-25(9-11-26)20-33-28(37)19-29(38)40-2/h3-11,14,17-18,27H,12-13,15-16,19-22H2,1-2H3,(H,32,34)(H,33,37)/b23-18+
BHIWRXXFTWGLIK-PTGBLXJZSA-N
COC(=O)CC(=O)NCC1=CC=C(CN2C=CN=C(NC3CCN(C\C(C)=C\C4=CC=CC=C4)CC3)C2=O)C=C1
C31H37N5O4
COC(=O)CC(=O)NCC1=CC=C(CN2C=CN=C(NC3CCN(CC(C)=CC4=CC=CC=C4)CC3)C2=O)C=C1
null
methyl 2-{[(4-{[3-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}amino)-2-oxo-1,2-dihydropyrazin-1-yl]methyl}phenyl)methyl]carbamoyl}acetate
null
null
null
InChI=1S/C18H15ClF2N8O3S/c1-8-12(16-23-14(19)13(33-16)15(20)21)24-25-17(22-8)32-7-9-10(5-4-6-11(9)31-3)29-18(30)28(2)26-27-29/h4-6,15H,7H2,1-3H3
BHIWYNSDSJZEPP-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN=C(C2=NC(Cl)=C(S2)C(F)F)C(C)=N1
C18H15ClF2N8O3S
null
null
1-{2-[({6-[4-chloro-5-(difluoromethyl)-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazin-3-yl}oxy)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H13ClN4O2.C6H15N/c1-8-6-10(16)13(15(21)22)18-14(8)20-12(7-17)9-4-2-3-5-11(9)19-20;1-5(2)7-6(3)4/h6H,2-5H2,1H3,(H,21,22);5-7H,1-4H3
BHIXQBCWCRZZNV-UHFFFAOYSA-N
CC(C)NC(C)C.CC1=C(N=C(C(O)=O)C(Cl)=C1)N1N=C2CCCCC2=C1C#N
C21H28ClN5O2
null
null
3-chloro-6-(3-cyano-4,5,6,7-tetrahydro-2H-indazol-2-yl)-5-methylpyridine-2-carboxylic acid; bis(propan-2-yl)amine
null
null
null
InChI=1S/C25H21BrCl2N4O4/c1-35-25(34)32(24(33)17-9-10-29-21(28)12-17)20-13-19(27)22(26)30-23(20)36-18-14-31(15-18)11-5-8-16-6-3-2-4-7-16/h2-10,12-13,18H,11,14-15H2,1H3/b8-5+
BHJAZIGBIIJXMH-VMPITWQZSA-N
COC(=O)N(C(=O)C1=CC=NC(Cl)=C1)C1=C(OC2CN(C\C=C\C3=CC=CC=C3)C2)N=C(Br)C(Cl)=C1
C25H21BrCl2N4O4
null
null
methyl N-[6-bromo-5-chloro-2-({1-[(2E)-3-phenylprop-2-en-1-yl]azetidin-3-yl}oxy)pyridin-3-yl]-N-(2-chloropyridine-4-carbonyl)carbamate
null
null
null
InChI=1S/C28H22Cl3F6N5O5/c1-4-41(3)23(43)25(46-24(44)19-15(29)6-5-7-16(19)30)47-26(45)39-22-18(13-8-12(2)9-13)20(28(35,36)37)40-42(22)21-17(31)10-14(11-38-21)27(32,33)34/h5-7,10-11,13,25H,2,4,8-9H2,1,3H3,(H,39,45)
BHJBAALXDQPDOY-UHFFFAOYSA-N
CCN(C)C(=O)C(OC(=O)NC1=C(C2CC(=C)C2)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C(F)(F)F)OC(=O)C1=C(Cl)C=CC=C1Cl
C28H22Cl3F6N5O5
null
null
[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(3-methylidenecyclobutyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy][ethyl(methyl)carbamoyl]methyl 2,6-dichlorobenzoate
null
null
null
InChI=1S/C18H12BrF3N2O4/c1-24-16(25)13(10-7-3-5-9-6-4-8-11(19)12(9)10)14(28-17(26)27-2)15(23-24)18(20,21)22/h3-8H,1-2H3
BHJGJAFYWPJLAD-UHFFFAOYSA-N
COC(=O)OC1=C(C(=O)N(C)N=C1C(F)(F)F)C1=CC=CC2=C1C(Br)=CC=C2
C18H12BrF3N2O4
null
null
5-(8-bromonaphthalen-1-yl)-1-methyl-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C24H19F3N4O4S/c1-3-36(33,34)20-10-9-18(15-7-5-4-6-8-15)29-22(20)31-21(32)12-19(30-23(31)35-2)16-11-17(14-28-13-16)24(25,26)27/h4-14H,3H2,1-2H3
BHJHVWKEOBWVEM-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(C=C1)C1=CC=CC=C1)N1C(=O)C=C(N=C1OC)C1=CN=CC(=C1)C(F)(F)F
C24H19F3N4O4S
null
null
3-[3-(ethanesulfonyl)-6-phenylpyridin-2-yl]-2-methoxy-6-[5-(trifluoromethyl)pyridin-3-yl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C29H25N9O3/c1-31-16-25(39)35(2)24-8-6-21(15-33-24)37-13-10-23-26(19-4-3-12-36(41)17-19)34-38(27(23)29(37)40)20-5-7-22-18(14-20)9-11-32-28(22)30/h3-15,17,31H,16H2,1-2H3,(H2,30,32)
BHJJFAGSNRUSFT-UHFFFAOYSA-N
CNCC(=O)N(C)C1=NC=C(C=C1)N1C=CC2=C(N(N=C2C2=C[N](=O)=CC=C2)C2=CC3=C(C=C2)C(N)=NC=C3)C1=O
C29H25N9O3
null
null
N-{5-[1-(1-aminoisoquinolin-6-yl)-7-oxo-3-(1-oxo-1λ⁵-pyridin-3-yl)-1H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]pyridin-2-yl}-N-methyl-2-(methylamino)acetamide
null
null
null