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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/C18H11Br2F3N2O2/c1-25-16(17(26)13-9(19)4-3-5-10(13)21)15(18(20)24-25)14-11(22)6-8(27-2)7-12(14)23/h3-7H,1-2H3
BJKHZDNIJMVHJC-UHFFFAOYSA-N
COC1=CC(F)=C(C2=C(N(C)N=C2Br)C(=O)C2=C(Br)C=CC=C2F)C(F)=C1
C18H11Br2F3N2O2
null
null
3-bromo-5-(2-bromo-6-fluorobenzoyl)-4-(2,6-difluoro-4-methoxyphenyl)-1-methyl-1H-pyrazole
null
null
null
InChI=1S/C13H10F3N3O4/c1-7-17-3-4-18(7)11-5-8(12(20)23-2)10(19(21)22)6-9(11)13(14,15)16/h3-6H,1-2H3
BJKIAXWRDCBKTP-UHFFFAOYSA-N
CC1=NC=CN1C2=C(C=C(C(=C2)C(=O)OC)[N+](=O)[O-])C(F)(F)F
C13H10F3N3O4
CC1=NC=CN1C2=C(C=C(C(=C2)C(=O)OC)[N+](=O)[O-])C(F)(F)F
methyl 5-(2-methylimidazol-1-yl)-2-nitro-4-(trifluoromethyl)benzoate
methyl 5-(2-methyl-1H-imidazol-1-yl)-2-nitro-4-(trifluoromethyl)benzoate
null
{"ep":1,"jp":1,"us":1,"wo":1}
null
InChI=1S/C19H28O4/c1-11(2)7-9-14-17(21)15(10-8-12(3)4)19(23-6)16(13(5)20)18(14)22/h7,12,21-22H,8-10H2,1-6H3
BJKLSTXKBJQGOA-UHFFFAOYSA-N
COC1=C(CCC(C)C)C(O)=C(CC=C(C)C)C(O)=C1C(C)=O
C19H28O4
null
null
1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)-5-(3-methylbutyl)phenyl]ethan-1-one
null
null
null
InChI=1S/C20H18F3N7O3S/c1-24-15-8-7-11(9-25-15)16-17(20(21,22)23)34-18(26-16)33-10-12-13(5-4-6-14(12)32-3)30-19(31)29(2)27-28-30/h4-9H,10H2,1-3H3,(H,24,25)
BJKMOBFUYFHMFV-UHFFFAOYSA-N
CNC1=NC=C(C=C1)C1=C(SC(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)=N1)C(F)(F)F
C20H18F3N7O3S
null
null
1-{3-methoxy-2-[({4-[6-(methylamino)pyridin-3-yl]-5-(trifluoromethyl)-1,3-thiazol-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H14F6O5/c1-10-8-15(27)17(18(28)29-10)14-9-12(4-7-16(14)31-20(24,25)26)11-2-5-13(6-3-11)30-19(21,22)23/h2-7,9-10,27H,8H2,1H3
BJKPACCNYXEYIF-UHFFFAOYSA-N
CC1CC(O)=C(C(=O)O1)C1=C(OC(F)(F)F)C=CC(=C1)C1=CC=C(OC(F)(F)F)C=C1
C20H14F6O5
null
null
3-[4,4'-bis(trifluoromethoxy)-[1,1'-biphenyl]-3-yl]-4-hydroxy-6-methyl-5,6-dihydro-2H-pyran-2-one
null
null
null
InChI=1S/C19H12Cl2F3N3O2/c20-14-2-1-3-15(21)18(14)12(5-17(28)29-9-16(22)23)13(7-26)11-4-10(6-25)19(24)27-8-11/h1-4,8,12-13,16H,5,9H2/t12-,13+/m0/s1
BJKQDGHYHCVXOX-QWHCGFSZSA-N
FC(F)COC(=O)C[C@@H]([C@H](C#N)C1=CN=C(F)C(=C1)C#N)C1=C(Cl)C=CC=C1Cl
C19H12Cl2F3N3O2
null
null
2,2-difluoroethyl (3S,4S)-4-cyano-4-(5-cyano-6-fluoropyridin-3-yl)-3-(2,6-dichlorophenyl)butanoate
null
null
null
InChI=1S/C19H20O6/c1-11(20)24-10-17-18(12-7-8-14(21)16(9-12)23-3)13-5-4-6-15(22-2)19(13)25-17/h4-9,17-18,21H,10H2,1-3H3
BJKXZDOKXKAJBP-UHFFFAOYSA-N
COC1=C2OC(COC(C)=O)C(C2=CC=C1)C1=CC(OC)=C(O)C=C1
C19H20O6
COC1=C2OC(COC(C)=O)C(C2=CC=C1)C1=CC(OC)=C(O)C=C1
null
[3-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl acetate
null
null
null
InChI=1S/C19H17BrClN3O4/c1-11(2)28-19(25)7-15(12-3-4-17(21)18(6-12)24(26)27)16(8-22)13-5-14(20)10-23-9-13/h3-6,9-11,15-16H,7H2,1-2H3/t15-,16-/m1/s1
BJKYKMMJPBSEJE-MNSHXRSISA-N
CC(C)OC(=O)C[C@@H]([C@H](C#N)C1=CN=CC(Br)=C1)C1=CC(=C(Cl)C=C1)[N](=O)=O
C19H17BrClN3O4
null
null
propan-2-yl (3S,4S)-4-(5-bromopyridin-3-yl)-3-(4-chloro-3-nitrophenyl)-4-cyanobutanoate
null
null
null
InChI=1S/C16H12F3N3O7/c1-2-28-14(24)9-5-8(3-4-10(9)22(26)27)29-21-13(23)6-12-16(18,19)11(17)7-20(12)15(21)25/h3-6,11H,2,7H2,1H3
BJKYTAHTNUKDNY-UHFFFAOYSA-N
CCOC(=O)C1=C(C=CC(ON2C(=O)C=C3N(CC(F)C3(F)F)C2=O)=C1)[N](=O)=O
C16H12F3N3O7
CCOC(=O)C1=C(C=CC(ON2C(=O)C=C3N(CC(F)C3(F)F)C2=O)=C1)N(=O)=O
null
ethyl 2-nitro-5-({5,5,6-trifluoro-1,3-dioxo-1H,2H,3H,5H,6H,7H-pyrrolo[1,2-c]pyrimidin-2-yl}oxy)benzoate
null
null
null
InChI=1S/C32H17F7O/c33-25-4-1-3-20(15-25)18-7-9-19(10-8-18)21-11-12-29-28(16-21)27-6-2-5-26(30(27)40-29)22-13-23(31(34,35)36)17-24(14-22)32(37,38)39/h1-17H
BJKZVJNJRADLPF-UHFFFAOYSA-N
FC1=CC=CC(=C1)C1=CC=C(C=C1)C1=CC=C2OC3=C(C=CC=C3C2=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C32H17F7O
null
null
10-[3,5-bis(trifluoromethyl)phenyl]-4-{3'-fluoro-[1,1'-biphenyl]-4-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C21H21N3O3/c1-4-27-21(26)16-11-9-15(10-12-16)17-7-5-8-18(20(25)23(2)3)19(17)24-14-6-13-22-24/h5-14H,4H2,1-3H3
BJLAVZDEBPBEOK-UHFFFAOYSA-N
CCOC(=O)C1=CC=C(C=C1)C1=C(N2C=CC=N2)C(=CC=C1)C(=O)N(C)C
C21H21N3O3
null
null
ethyl 3'-(dimethylcarbamoyl)-2'-(1H-pyrazol-1-yl)-[1,1'-biphenyl]-4-carboxylate
null
null
null
InChI=1S/C21H14Cl2F4N6O3/c1-32-21(34)33(31-30-32)16-4-2-3-10(18(24)25)12(16)9-35-17-6-5-11(19(29-17)36-20(26)27)15-7-13(22)14(23)8-28-15/h2-8,18,20H,9H2,1H3
BJLDEZVMBLJPFG-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C(OC(F)F)=N2)C2=CC(Cl)=C(Cl)C=N2)C(=CC=C1)C(F)F
C21H14Cl2F4N6O3
CN1N=NN(C1=O)C1=C(COC2=CC=C(C(OC(F)F)=N2)C2=CC(Cl)=C(Cl)C=N2)C(=CC=C1)C(F)F
null
1-[2-({[4,5-dichloro-2'-(difluoromethoxy)-[2,3'-bipyridin]-6'-yl]oxy}methyl)-3-(difluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H13N3O3S/c1-10-6-2-3-7-11(10)16-17-14(18)15-12-8-4-5-9-13(12)21(17,19)20/h2-9,16H,1H3,(H,15,18)
BJLFGRYGQDMBDN-UHFFFAOYSA-N
CC1=CC=CC=C1NN2C(=O)NC3=CC=CC=C3S2(=O)=O
C14H13N3O3S
CC1=CC=CC=C1NN2C(=O)NC3=CC=CC=C3S2(=O)=O
2-(2-methylanilino)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-one
2-[(2-methylphenyl)amino]-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-1,1,3-trione
null
null
null
InChI=1S/C22H26ClNO2S/c1-3-4-17-6-8-21(19(23)14-17)26-20-7-5-16(2)13-18(20)15-22(27)24-9-11-25-12-10-24/h5-8,13-14H,3-4,9-12,15H2,1-2H3
BJLHILMIHYPAJU-UHFFFAOYSA-N
CCCC1=CC(Cl)=C(OC2=C(CC(=S)N3CCOCC3)C=C(C)C=C2)C=C1
C22H26ClNO2S
null
null
2-[2-(2-chloro-4-propylphenoxy)-5-methylphenyl]-1-(morpholin-4-yl)ethane-1-thione
null
null
null
InChI=1S/C10H7BrO3/c1-13-10(12)7-4-6-2-3-14-9(6)5-8(7)11/h2-5H,1H3
BJLJHSLCDQXERE-UHFFFAOYSA-N
COC(=O)C1=C(C=C2C(=C1)C=CO2)Br
C10H7BrO3
COC(=O)C1=C(C=C2C(=C1)C=CO2)Br
methyl 6-bromo-1-benzofuran-5-carboxylate
methyl 6-bromo-1-benzofuran-5-carboxylate
null
null
null
InChI=1S/C45H70N10O17/c1-23(2)16-28(39(65)48-21-34(57)49-30(19-36(60)61)42(68)50-27(13-14-35(58)59)40(66)54-32(45(71)72)17-24(3)4)51-43(69)31(20-37(62)63)53-41(67)29(18-25-10-6-5-7-11-25)52-44(70)33(22-56)55-38(64)26(47)12-8-9-15-46/h5-7,10-11,23-24,26-33,56H,8-9,12-22,46-47H2,1-4H3,(H,48,65)(H,49,57)(H,50,68)(H,51,69)...
BJLMRIACUVMXLQ-DKTXOJPGSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(O)=O
C45H70N10O17
null
null
(2S)-2-[(2S)-4-carboxy-2-[(2S)-3-carboxy-2-{2-[(2S)-2-[(2S)-3-carboxy-2-[(2S)-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-3-hydroxypropanamido]-3-phenylpropanamido]propanamido]-4-methylpentanamido]acetamido}propanamido]butanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C26H26F3NO6/c1-6-14-11-16(34-23-30-18-12-15(26(27,28)29)7-10-19(18)35-23)8-9-17(14)20-21(31)24(2,3)36-25(4,13-33-5)22(20)32/h7-12,31H,6,13H2,1-5H3
BJLPUEPTPHYNHH-UHFFFAOYSA-N
CCC1=C(C=CC(OC2=NC3=CC(=CC=C3O2)C(F)(F)F)=C1)C1=C(O)C(C)(C)OC(C)(COC)C1=O
C26H26F3NO6
CCC1=C(C=CC(OC2=NC3=CC(=CC=C3O2)C(F)(F)F)=C1)C1=C(O)C(C)(C)OC(C)(COC)C1=O
null
4-(2-ethyl-4-{[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]oxy}phenyl)-5-hydroxy-2-(methoxymethyl)-2,6,6-trimethyl-3,6-dihydro-2H-pyran-3-one
null
null
null
InChI=1S/2C11H20N2.2Al.2NO2/c2*1-8(2)12-7-13(9(3)4)11(6)10(12)5;;;2*2-1-3/h2*8-9H,1-6H3;;;;
BJLPWUZBMHBHSF-UHFFFAOYSA-N
CC(C)N1C(C)=C(C)N(C(C)C)C1=[Al]([Al](=C1N(C(C)C)C(C)=C(C)N1C(C)C)[N](=O)=O)[N](=O)=O
C22H40Al2N6O4
CC(C)N1C(C)=C(C)N(C(C)C)C1=[Al]([Al](=C1N(C(C)C)C(C)=C(C)N1C(C)C)N(=O)=O)N(=O)=O
null
2-{2-[4,5-dimethyl-1,3-bis(propan-2-yl)-2,3-dihydro-1H-imidazol-2-ylidene]-1,2-dinitrodialuman-1-ylidene}-4,5-dimethyl-1,3-bis(propan-2-yl)-2,3-dihydro-1H-imidazole
null
null
null
InChI=1S/C17H13F7N4O5S2/c1-25-35(32,33)12-3-2-6-26-13(12)28-8-27-11-5-4-9(7-10(11)14(28)29)34(30,31)17(23,24)15(18,19)16(20,21)22/h2-7,25,27H,8H2,1H3
BJLQFGJRPQKRPD-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(N=CC=C1)N1CNC2=CC=C(C=C2C1=O)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
C17H13F7N4O5S2
null
null
2-[6-(1,1,2,2,3,3,3-heptafluoropropanesulfonyl)-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl]-N-methylpyridine-3-sulfonamide
null
null
null
InChI=1S/C27H38N2O4S/c1-33-20-8-9-25-23(17-20)22(11-13-28-25)26(30)10-7-19-12-14-29(18-24(19)27(31)32)15-16-34-21-5-3-2-4-6-21/h8-9,11,13,17,19,21,24,26,30H,2-7,10,12,14-16,18H2,1H3,(H,31,32)/t19-,24+,26+/m1/s1
BJLSDPJNKKHGHR-LUPFDQBXSA-N
COC1=CC2=C(C=CN=C2C=C1)[C@H](CC[C@@H]3CCN(C[C@@H]3C(=O)O)CCSC4CCCCC4)O
C27H38N2O4S
COC1=CC2=C(C=CN=C2C=C1)C(CCC3CCN(CC3C(=O)O)CCSC4CCCCC4)O
(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
(3R,4R)-1-[2-(cyclohexylsulfanyl)ethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
{"alternativeParents":["CHEMONTID:0002411","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0003862","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0003260","CHEMONTID:000415...
{"ep":1,"us":1}
null
InChI=1S/C19H12F4N8O3S/c1-2-35(33,34)18-16(26-14-6-24-15(8-30(14)18)29-7-13(20)25-9-29)31-17(32)11-4-3-10(19(21,22)23)5-12(11)27-28-31/h3-9H,2H2,1H3
BJLWOUMXBAQGHM-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=NC(=CN12)N1C=NC(F)=C1)N1N=NC2=CC(=CC=C2C1=O)C(F)(F)F
C19H12F4N8O3S
null
null
3-[3-(ethanesulfonyl)-6-(4-fluoro-1H-imidazol-1-yl)imidazo[1,2-a]pyrazin-2-yl]-7-(trifluoromethyl)-3,4-dihydro-1,2,3-benzotriazin-4-one
null
null
null
InChI=1S/C13H12F2N2O3/c1-2-20-13(19)11-6-12(18)17(16-11)7-8-3-4-9(14)5-10(8)15/h3-6,18H,2,7H2,1H3
BJLYIFNIMRSPCP-UHFFFAOYSA-N
CCOC(=O)C1=NN(CC2=C(F)C=C(F)C=C2)C(O)=C1
C13H12F2N2O3
null
null
ethyl 1-[(2,4-difluorophenyl)methyl]-5-hydroxy-1H-pyrazole-3-carboxylate
null
{"wo":1,"us":1}
null
InChI=1S/C18H19N3O3S2/c1-14-9-11-16(12-10-14)25(2,22)20-18-19-17(13-21(18)26(3,23)24)15-7-5-4-6-8-15/h4-13H,1-3H3
BJMAEQYMTNTMCX-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](C)(=O)=NC1=NC(=CN1[S](C)(=O)=O)C1=CC=CC=C1
C18H19N3O3S2
null
null
[(1-methanesulfonyl-4-phenyl-1H-imidazol-2-yl)imino](methyl)(4-methylphenyl)-λ⁶-sulfanone
null
null
null
InChI=1S/C20H25N5O2/c1-26-17-12-15-16(13-18(17)27-2)24-20(23-11-9-21)25-19(15)22-10-8-14-6-4-3-5-7-14/h3-7,12-13H,8-11,21H2,1-2H3,(H2,22,23,24,25)
BJMAHGLTAAFECF-UHFFFAOYSA-N
COC1=C(C=C2C(=C1)C(=NC(=N2)NCCN)NCCC3=CC=CC=C3)OC
C20H25N5O2
COC1=C(C=C2C(=C1)C(=NC(=N2)NCCN)NCCC3=CC=CC=C3)OC
2-N-(2-aminoethyl)-6,7-dimethoxy-4-N-(2-phenylethyl)quinazoline-2,4-diamine
N2-(2-aminoethyl)-6,7-dimethoxy-N4-(2-phenylethyl)quinazoline-2,4-diamine
null
null
null
InChI=1S/C25H29F3N6O3/c1-3-24(18-7-5-4-6-8-18)14-19(31-37-24)20-16-36-23(29-20)33-11-9-32(10-12-33)22(35)15-34-17(2)13-21(30-34)25(26,27)28/h4-8,16-17H,3,9-15H2,1-2H3/t17?,24-/m1/s1
BJMBQQMLYORDDN-FZYLFJGDSA-N
CC[C@@]1(CC(=NO1)C1=COC(=N1)N1CCN(CC1)C(=O)CN1N=C(CC1C)C(F)(F)F)C1=CC=CC=C1
C25H29F3N6O3
null
null
1-(4-{4-[(5R)-5-ethyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]-1,3-oxazol-2-yl}piperazin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
null
null
null
InChI=1S/C21H25N3O9S2/c1-2-34-19(26)20(32-18(25)6-5-16-4-3-9-35-16)33-21(27)23-14-31-13-22(17(23)11-24(28)29)10-15-7-8-30-12-15/h3-6,9,11,15,20H,2,7-8,10,12-14H2,1H3/b6-5?,17-11+
BJMMSOFZIOGHFM-CHDXPKTOSA-N
CCSC(=O)C(OC(=O)C=CC1=CC=CS1)OC(=O)N1COCN(CC2CCOC2)\C1=C/[N](=O)=O
C21H25N3O9S2
null
null
2-(ethylsulfanyl)-1-[(4E)-4-(nitromethylidene)-5-[(oxolan-3-yl)methyl]-1,3,5-oxadiazinane-3-carbonyloxy]-2-oxoethyl 3-(thiophen-2-yl)prop-2-enoate
null
null
null
InChI=1S/C31H31ClF2N6O3/c1-4-18(3)40(25-11-17(2)24(34)13-23(25)32)28(41)15-39-14-22(20-7-10-26-27(12-20)43-16-42-26)29(31-35-37-38-36-31)30(39)19-5-8-21(33)9-6-19/h5-13,18,22,29-30H,4,14-16H2,1-3H3,(H,35,36,37,38)/t18?,22-,29-,30+/m1/s1
BJMPYKAWVZKZBW-GZWJKNJPSA-N
CCC(C)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(F)C=C1)C1=NN=NN1)C1=CC=C2OCOC2=C1)C1=C(Cl)C=C(F)C(C)=C1
C31H31ClF2N6O3
null
null
2-[(2R,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-3-(1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-1-yl]-N-(butan-2-yl)-N-(2-chloro-4-fluoro-5-methylphenyl)acetamide
null
null
null
InChI=1S/C18H21N5O/c1-14-4-6-19-13-16(14)23-11-10-22(18(23)24)15-5-7-20-17(12-15)21-8-2-3-9-21/h4-7,12-13H,2-3,8-11H2,1H3
BJMRHDMVLPJAKV-UHFFFAOYSA-N
CC1=CC=NC=C1N1CCN(C1=O)C1=CC=NC(=C1)N1CCCC1
C18H21N5O
CC1=C(C=NC=C1)N2CCN(C2=O)C3=CC(=NC=C3)N4CCCC4
1-(4-methylpyridin-3-yl)-3-(2-pyrrolidin-1-ylpyridin-4-yl)imidazolidin-2-one
1-(4-methylpyridin-3-yl)-3-[2-(pyrrolidin-1-yl)pyridin-4-yl]imidazolidin-2-one
{"alternativeParents":["CHEMONTID:0004152","CHEMONTID:0000283","CHEMONTID:0003886","CHEMONTID:0001149","CHEMONTID:0000218","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003901","intermediateNodes":["CHEMONTID:0002452",...
{"cn":1,"co":1,"cr":1,"ea":1,"ep":1,"us":4}
null
InChI=1S/C40H62O4Si2/c1-15-43-39(41)37(19-17-25-45(29(3)4,30(5)6)31(7)8)27-35-21-23-36(24-22-35)28-38(40(42)44-16-2)20-18-26-46(32(9)10,33(11)12)34(13)14/h21-24,27-34H,15-16,19-20H2,1-14H3/b37-27+,38-28+
BJMWFTPKGUSEPV-RIGUPBQNSA-N
CCOC(=O)C(\CC#C[Si](C(C)C)(C(C)C)C(C)C)=C\C1=CC=C(\C=C(/CC#C[Si](C(C)C)(C(C)C)C(C)C)C(=O)OCC)C=C1
C40H62O4Si2
null
null
ethyl (2E)-2-({4-[(1E)-3-ethoxy-3-oxo-2-{3-[tris(propan-2-yl)silyl]prop-2-yn-1-yl}prop-1-en-1-yl]phenyl}methylidene)-5-[tris(propan-2-yl)silyl]pent-4-ynoate
null
null
null
InChI=1S/C14H10ClNO4/c15-9-5-3-8(4-6-9)12-11(13(17)18)16-7-1-2-10(16)14(19)20-12/h1-7,11-12H,(H,17,18)/t11-,12-/m1/s1
BJMYCBDYRGQTSE-XXCBQWOASA-N
OC(=O)[C@H]1[C@H](OC(=O)C2=CC=CN12)C1=CC=C(Cl)C=C1
C14H10ClNO4
null
null
(3R,4R)-3-(4-chlorophenyl)-1-oxo-1H,3H,4H-pyrrolo[2,1-c][1,4]oxazine-4-carboxylic acid
null
null
null
InChI=1S/C32H27ClN4O2/c1-35-16-24-18-36(19-25(24)17-35)32(39)21-4-10-27(11-5-21)37-30(38)13-7-23-15-34-29-12-6-22(14-28(29)31(23)37)20-2-8-26(33)9-3-20/h2-15,24-25H,16-19H2,1H3
BJMZHJSOEKKZSI-UHFFFAOYSA-N
CN1CC2CN(CC2C1)C(=O)C1=CC=C(C=C1)N1C(=O)C=CC2=CN=C3C=CC(=CC3=C12)C1=CC=C(Cl)C=C1
C32H27ClN4O2
null
null
9-(4-chlorophenyl)-1-(4-{5-methyl-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl}phenyl)-1H,2H-benzo[h]1,6-naphthyridin-2-one
null
null
null
InChI=1S/C11H19NO/c1-4-7-12(10(2)3)11-6-5-8-13-9-11/h1,10-11H,5-9H2,2-3H3
BJNJUFYMLVMPSL-UHFFFAOYSA-N
CC(C)N(CC#C)C1CCCOC1
C11H19NO
null
null
N-(prop-2-yn-1-yl)-N-(propan-2-yl)oxan-3-amine
null
null
null
InChI=1S/C10H10N4O3/c1-16-7-4-2-3-6(5-7)9-13-14-10(17-9)8(15)12-11/h2-5H,11H2,1H3,(H,12,15)
BJNKVLXOQYWLMY-UHFFFAOYSA-N
COC1=CC=CC(=C1)C2=NN=C(O2)C(=O)NN
C10H10N4O3
COC1=CC=CC(=C1)C2=NN=C(O2)C(=O)NN
5-(3-methoxyphenyl)-1,3,4-oxadiazole-2-carbohydrazide
5-(3-methoxyphenyl)-1,3,4-oxadiazole-2-carbohydrazide
null
null
null
InChI=1S/C28H22ClN5O3S/c1-18-5-2-3-8-23(18)34-26(35)17-38-28(34)30-27(36)32-13-14-37-25-15-19(9-10-24(25)32)22-11-12-33(31-22)21-7-4-6-20(29)16-21/h2-12,15-16H,13-14,17H2,1H3
BJNOMQLHHKERML-UHFFFAOYSA-N
CC1=C(C=CC=C1)N1C(=O)CSC1=NC(=O)N1CCOC2=CC(=CC=C12)C1=NN(C=C1)C1=CC(Cl)=CC=C1
C28H22ClN5O3S
null
null
7-[1-(3-chlorophenyl)-1H-pyrazol-3-yl]-N-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3,4-dihydro-2H-1,4-benzoxazine-4-carboxamide
null
null
null
InChI=1S/C29H32ClNO5S/c1-3-35-28(32)29(16-18-31(19-17-29)20-23-6-4-22(2)5-7-23)37(33,34)27-14-12-26(13-15-27)36-21-24-8-10-25(30)11-9-24/h4-15H,3,16-21H2,1-2H3
BJNQGEMDIYFTLQ-UHFFFAOYSA-N
CCOC(=O)C1(CCN(CC2=CC=C(C)C=C2)CC1)[S](=O)(=O)C1=CC=C(OCC2=CC=C(Cl)C=C2)C=C1
C29H32ClNO5S
CCOC(=O)C1(CCN(CC2=CC=C(C)C=C2)CC1)S(=O)(=O)C1=CC=C(OCC2=CC=C(Cl)C=C2)C=C1
ethyl 4-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-1-[(4-methylphenyl)methyl]piperidine-4-carboxylate
ethyl 4-{4-[(4-chlorophenyl)methoxy]benzenesulfonyl}-1-[(4-methylphenyl)methyl]piperidine-4-carboxylate
{"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0002411","CHEMONTID:0002673","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0000185","CHEMONTID:0001099","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0001091","CHEMONTID:0001030","CHEMONTID:0000505","CHEMONTID:0000347","CHEMONTID:0001238","CHEMONTID:000223...
null
null
InChI=1S/C16H19FN4O/c1-8-6-11(7-9(2)14(8)17)21-15(16(18)22)13-10(3)19-5-4-12(13)20-21/h6-7,10,19H,4-5H2,1-3H3,(H2,18,22)/t10-/m0/s1
BJNQOPHRJLSXML-JTQLQIEISA-N
C[C@@H]1NCCC2=NN(C(C(N)=O)=C12)C1=CC(C)=C(F)C(C)=C1
C16H19FN4O
CC1NCCC2=NN(C(C(N)=O)=C12)C1=CC(C)=C(F)C(C)=C1
null
(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
null
null
null
InChI=1S/C16H11N2O.C14H11N3.C13H10N3.Os/c1-17-8-9-18(11-17)12-6-7-14-13-4-2-3-5-15(13)19-16(14)10-12;1-2-6-13(7-3-1)16-10-11-17(12-16)14-8-4-5-9-15-14;1-15-10-16(11-6-3-2-4-7-11)13-12(15)8-5-9-14-13;/h2-5,7-10H,1H3;1-11H;2-6,8-9H,1H3;/q-3;-2;-3;+8
BJNRYASNXHKIQM-UHFFFAOYSA-N
[C--]12=[Os+8]34=5([N]6=CC=CC=C6N1C=CN2C1=CC=CC=C1)=[C--]1N(C)C2=CC=CN=C2N1C1=CC=CC=[C-]31.C12=CC=CC=C1OC1=C2C=[C-]4C(N2[C--]=5N(C)C=C2)=C1 |c:4,6,11,17,19,27,29,36,41,43,45,49,61,63,t:2,15,25,34,38,52,(4.87,12.07,;8.81,8.86,;3.08,8.82,;2.31,7.49,;.77,7.49,;,8.82,;.77,10.16,;2.31,10.16,;3.33,11.92,;2.71,13.32,;3.86,14....
C43H32N8OOs
null
null
7,10'-dimethyl-5''-phenyl-8''λ⁵-spiro[19-oxa-4,7-diaza-9-osmapentacyclo[10.7.0.0³,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadecane-9,8'-[1,10,15]triaza-[8]osmatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadecane-8,7''-[2,5,8λ⁵]triaza-[7]osmatricyclo[6.4.0.0²,⁶]dodecan]-1(12),1''(12''),2,2',3'',4',5,6',6''(9),8,8'',9(9'),10,10'',11',13,13',15,15',17-icosa...
null
null
null
InChI=1S/C19H23BrN4O2/c1-3-4-5-9-12-15-21-22-19(23(15)14-10-7-6-8-11-14)24-17(25)13(2)16(20)18(24)26/h6-8,10-11,18,26H,3-5,9,12H2,1-2H3
BJNVDTKNQQGXOE-UHFFFAOYSA-N
CCCCCCC1=NN=C(N2C(O)C(Br)=C(C)C2=O)N1C1=CC=CC=C1
C19H23BrN4O2
null
null
4-bromo-1-(5-hexyl-4-phenyl-4H-1,2,4-triazol-3-yl)-5-hydroxy-3-methyl-2,5-dihydro-1H-pyrrol-2-one
null
null
null
InChI=1S/C17H20O3S/c1-4-9-5-8(3)17(21-9)13-14(18)11-10-6-7(2)16(20-10)12(11)15(13)19/h5,7,10-12,16,19H,4,6H2,1-3H3
BJOALDJMIXBKAU-UHFFFAOYSA-N
CCC1=CC(C)=C(S1)C1=C(O)C2C3OC(CC3C)C2C1=O
C17H20O3S
null
null
4-(5-ethyl-3-methylthiophen-2-yl)-5-hydroxy-8-methyl-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C10H12F6N4O4S3/c1-17-7(25)5(26(21,22)4-3-9(11,12)13)6-18-19-8(20(6)2)27(23,24)10(14,15)16/h5H,3-4H2,1-2H3,(H,17,25)
BJOBCJRYNBPMSW-UHFFFAOYSA-N
CNC(=S)C(C1=NN=C(N1C)[S](=O)(=O)C(F)(F)F)[S](=O)(=O)CCC(F)(F)F
C10H12F6N4O4S3
null
null
N-methyl-2-(4-methyl-5-trifluoromethanesulfonyl-4H-1,2,4-triazol-3-yl)-2-(3,3,3-trifluoropropanesulfonyl)ethanethioamide
null
null
null
InChI=1S/C22H18BrF3N2O5/c1-5-12-10-31-15-9-13(22(24,25)26)7-8-14(15)16(12)17-18(33-21(30)32-11(3)4)19(23)27-28(6-2)20(17)29/h1,7-9,11H,6,10H2,2-4H3
BJOIEZKNYOSEDX-UHFFFAOYSA-N
CCN1N=C(Br)C(OC(=O)OC(C)C)=C(C1=O)C1=C(COC2=CC(=CC=C12)C(F)(F)F)C#C
C22H18BrF3N2O5
null
null
3-bromo-1-ethyl-5-[3-ethynyl-7-(trifluoromethyl)-2H-chromen-4-yl]-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C39H43ClN8/c1-3-5-11-21-47-25-31(41-43-47)23-45-27-35(33-13-7-9-15-37(33)45)39(29-17-19-30(40)20-18-29)36-28-46(38-16-10-8-14-34(36)38)24-32-26-48(44-42-32)22-12-6-4-2/h7-10,13-20,25-28,39H,3-6,11-12,21-24H2,1-2H3
BJOMOUXRJXXRKZ-UHFFFAOYSA-N
CCCCCN1C=C(CN2C=C(C(C3=CN(CC4=CN(CCCCC)N=N4)C4=CC=CC=C34)C3=CC=C(Cl)C=C3)C3=CC=CC=C23)N=N1
C39H43ClN8
null
null
3-[(4-chlorophenyl)({1-[(1-pentyl-1H-1,2,3-triazol-4-yl)methyl]-1H-indol-3-yl})methyl]-1-[(1-pentyl-1H-1,2,3-triazol-4-yl)methyl]-1H-indole
null
null
null
InChI=1S/C17H14N2/c1-13-6-8-16(9-7-13)19-11-14-4-2-3-5-17(14)15(10-18)12-19/h2-9,12H,11H2,1H3
BJOMSXPLNDYPST-UHFFFAOYSA-N
CC1=CC=C(C=C1)N1CC2=CC=CC=C2C(=C1)C#N
C17H14N2
null
null
2-(4-methylphenyl)-1,2-dihydroisoquinoline-4-carbonitrile
null
null
null
InChI=1S/C18H25Cl2NO3/c1-5-18(3,4)21(11-7-8-16(22)24-6-2)17(23)14-10-9-13(19)12-15(14)20/h9-10,12H,5-8,11H2,1-4H3
BJONCMWDICWMFK-UHFFFAOYSA-N
CCC(C)(C)N(CCCC(=O)OCC)C(=O)C1=C(C=C(C=C1)Cl)Cl
C18H25Cl2NO3
CCC(C)(C)N(CCCC(=O)OCC)C(=O)C1=C(C=C(C=C1)Cl)Cl
ethyl 4-[(2,4-dichlorobenzoyl)-(2-methylbutan-2-yl)amino]butanoate
ethyl 4-[1-(2,4-dichlorophenyl)-N-(2-methylbutan-2-yl)formamido]butanoate
{"alternativeParents":["CHEMONTID:0003098","CHEMONTID:0000178","CHEMONTID:0002564","CHEMONTID:0000321","CHEMONTID:0000324","CHEMONTID:0001030","CHEMONTID:0003888","CHEMONTID:0001664","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"us":2}
null
InChI=1S/C27H24F4N4OS2/c1-26(2,3)17-6-4-5-16(13-17)15-35-22-12-7-18(28)14-21(22)23(24(35)36)33-34-25(37)32-19-8-10-20(11-9-19)38-27(29,30)31/h4-14H,15H2,1-3H3,(H2,32,34,37)
BJORATYNLGHZOS-UHFFFAOYSA-N
CC(C)(C)C1=CC=CC(CN2C(=O)C(=NNC(=S)NC3=CC=C(SC(F)(F)F)C=C3)C3=CC(F)=CC=C23)=C1
C27H24F4N4OS2
null
null
3-({1-[(3-tert-butylphenyl)methyl]-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene}amino)-1-{4-[(trifluoromethyl)sulfanyl]phenyl}thiourea
null
null
null
InChI=1S/C24H36ClN11O4S/c1-34(2)12-13-35(3)41(39,40)17-6-4-15(5-7-17)29-18(37)14-36-10-8-16(9-11-36)30-24(28)33-23(38)19-21(26)32-22(27)20(25)31-19/h4-7,16H,8-14H2,1-3H3,(H,29,37)(H4,26,27,32)(H3,28,30,33,38)
BJOUPPJNFDEGQH-UHFFFAOYSA-N
CN(C)CCN(C)[S](=O)(=O)C1=CC=C(NC(=O)CN2CCC(CC2)NC(=N)NC(=O)C2=NC(Cl)=C(N)N=C2N)C=C1
C24H36ClN11O4S
null
null
3,5-diamino-6-chloro-N-[N-(1-{[(4-{[2-(dimethylamino)ethyl](methyl)sulfamoyl}phenyl)carbamoyl]methyl}piperidin-4-yl)carbamimidoyl]pyrazine-2-carboxamide
null
null
null
InChI=1S/C23H24N6O5S2/c24-36(31,32)20-6-1-16(2-7-20)9-10-25-23(35)26-14-18-15-29(28-27-18)11-12-33-19-5-3-17-4-8-22(30)34-21(17)13-19/h1-8,13,15H,9-12,14H2,(H2,24,31,32)(H2,25,26,35)
BJOVSNOBNKLCHB-UHFFFAOYSA-N
N[S](=O)(=O)C1=CC=C(CCNC(=S)NCC2=CN(CCOC3=CC=C4C=CC(=O)OC4=C3)N=N2)C=C1
C23H24N6O5S2
NS(=O)(=O)C1=CC=C(CCNC(=S)NCC2=CN(CCOC3=CC=C4C=CC(=O)OC4=C3)N=N2)C=C1
null
3-[(1-{2-[(2-oxo-2H-chromen-7-yl)oxy]ethyl}-1H-1,2,3-triazol-4-yl)methyl]-1-[2-(4-sulfamoylphenyl)ethyl]thiourea
null
null
null
InChI=1S/C24H30N2O4S/c1-6-10-11-17(7-2)30-24-20(14-25-26(24)9-4)23(27)19-12-13-21-22(18(19)8-3)16(5)15-31(21,28)29/h12-14,16-17H,6-9,15H2,1-5H3
BJOVVEYSXXUAFR-UHFFFAOYSA-N
CCC#CC(CC)OC1=C(C=NN1CC)C(=O)C1=CC=C2C(C(C)C[S]2(=O)=O)=C1CC
C24H30N2O4S
null
null
4-ethyl-5-[1-ethyl-5-(hept-4-yn-3-yloxy)-1H-pyrazole-4-carbonyl]-3-methyl-2,3-dihydro-1λ⁶-benzothiophene-1,1-dione
null
null
null
InChI=1S/C22H14F11N3O/c23-18(24)17-13(2-1-5-34-17)19(37)35-6-3-11-8-15(22(31,32)33)16(9-14(11)21(28,29)30)36-7-4-12(10-36)20(25,26)27/h1-2,4-5,7-10,18H,3,6H2,(H,35,37)
BJOWTJXJCCWKDQ-UHFFFAOYSA-N
FC(F)C1=C(C=CC=N1)C(=O)NCCC1=CC(=C(C=C1C(F)(F)F)N1C=CC(=C1)C(F)(F)F)C(F)(F)F
C22H14F11N3O
FC(F)C1=C(C=CC=N1)C(=O)NCCC1=CC(=C(C=C1C(F)(F)F)N1C=CC(=C1)C(F)(F)F)C(F)(F)F
null
N-{2-[2,5-bis(trifluoromethyl)-4-[3-(trifluoromethyl)-1H-pyrrol-1-yl]phenyl]ethyl}-2-(difluoromethyl)pyridine-3-carboxamide
null
null
null
InChI=1S/C27H36FN3O3S/c1-2-21-9-4-6-12-25(21)29-27(32)30-26-13-15-35(33,34)19-23(26)18-31-14-7-8-20(17-31)16-22-10-3-5-11-24(22)28/h3-6,9-12,20,23,26H,2,7-8,13-19H2,1H3,(H2,29,30,32)
BJPCLIFBJVMZDG-UHFFFAOYSA-N
CCC1=C(NC(=O)NC2CC[S](=O)(=O)CC2CN2CCCC(CC3=C(F)C=CC=C3)C2)C=CC=C1
C27H36FN3O3S
null
null
3-(2-ethylphenyl)-1-[3-({3-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)-1,1-dioxo-1λ⁶-thian-4-yl]urea
null
null
null
InChI=1S/C22H19F10N7O3/c1-10(15-35-19(37(2)3)36-39(15)18-33-8-14(9-34-18)42-22(30,31)32)38(4)16(40)11-5-12(20(25,26)27)7-13(6-11)41-21(28,29)17(23)24/h5-10,17H,1-4H3
BJPHXCLUYVDSFV-UHFFFAOYSA-N
CC(N(C)C(=O)C1=CC(OC(F)(F)C(F)F)=CC(=C1)C(F)(F)F)C1=NC(=NN1C1=NC=C(OC(F)(F)F)C=N1)N(C)C
C22H19F10N7O3
null
null
N-{1-[3-(dimethylamino)-1-[5-(trifluoromethoxy)pyrimidin-2-yl]-1H-1,2,4-triazol-5-yl]ethyl}-N-methyl-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C22H20F2N4O/c1-15-13-16(19-6-4-17(23)14-20(19)24)3-5-18(15)21(29)27-9-11-28(12-10-27)22-25-7-2-8-26-22/h2-8,13-14H,9-12H2,1H3
BJPIRDUMXBTLGD-UHFFFAOYSA-N
CC1=C(C=CC(=C1)C1=C(F)C=C(F)C=C1)C(=O)N1CCN(CC1)C1=NC=CC=N1
C22H20F2N4O
CC1=C(C=CC(=C1)C2=C(C=C(C=C2)F)F)C(=O)N3CCN(CC3)C4=NC=CC=N4
[4-(2,4-difluorophenyl)-2-methylphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
2-(4-{2',4'-difluoro-3-methyl-[1,1'-biphenyl]-4-carbonyl}piperazin-1-yl)pyrimidine
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0004221","CHEMONTID:0000178","CHEMONTID:0003901","CHEMONTID:0000321","CHEMONTID:0001100","CHEMONTID:0001262","CHEMONTID:0001031","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:000415...
{"ca":1,"cn":1,"ep":3,"jp":1,"no":1,"us":4,"wo":4}
null
InChI=1S/C25H20N2S2/c1-2-15-27-24-20-10-6-4-8-18(20)12-14-22(24)29-25(27)16-26-23-19-9-5-3-7-17(19)11-13-21(23)28-25/h3-14,16H,2,15H2,1H3
BJPJIIRKRYQWJR-UHFFFAOYSA-N
CCCN1C2=C3C=CC=CC3=CC=C2SC11SC2=CC=C3C=CC=CC3=C2N=C1
C25H20N2S2
null
null
1-propyl-1H-spiro[naphtho[1,2-d][1,3]thiazole-2,3'-naphtho[2,1-b][1,4]thiazine]
null
null
null
InChI=1S/C16H28O3/c1-3-5-6-7-8-9-10-11-12-14-19-16(17)15-18-13-4-2/h3-4H,1-2,5-15H2
BJPKWYAEKJBTGE-UHFFFAOYSA-N
C=CCCCCCCCCCOC(=O)COCC=C
C16H28O3
C=CCCCCCCCCCOC(=O)COCC=C
undec-10-enyl 2-prop-2-enoxyacetate
undec-10-en-1-yl 2-(prop-2-en-1-yloxy)acetate
{"alternativeParents":["CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001722","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0001722","subst...
{"ca":1,"us":1}
null
InChI=1S/C15H5F4N7O/c16-9-4-23-14(24-5-9)27-12-10(2-21)8(1-20)3-22-13(12)26-6-11(25-7-26)15(17,18)19/h3-7H
BJPLBKIXLPQRCH-UHFFFAOYSA-N
FC1=CN=C(OC2=C(N=CC(C#N)=C2C#N)N2C=NC(=C2)C(F)(F)F)N=C1
C15H5F4N7O
null
null
5-[(5-fluoropyrimidin-2-yl)oxy]-6-[4-(trifluoromethyl)-1H-imidazol-1-yl]pyridine-3,4-dicarbonitrile
null
null
null
InChI=1S/C13H15ClO3/c1-2-3-8-17-13(16)7-4-10-9-11(14)5-6-12(10)15/h4-7,9,15H,2-3,8H2,1H3/b7-4+
BJPNEFYAWNDXRH-QPJJXVBHSA-N
CCCCOC(=O)/C=C/C1=C(C=CC(=C1)Cl)O
C13H15ClO3
CCCCOC(=O)C=CC1=C(C=CC(=C1)Cl)O
butyl (E)-3-(5-chloro-2-hydroxyphenyl)prop-2-enoate
butyl (2E)-3-(5-chloro-2-hydroxyphenyl)prop-2-enoate
null
null
null
InChI=1S/C36H36N2P2/c1-30-17-14-15-27-36(30)38(40(34-23-10-4-11-24-34)35-25-12-5-13-26-35)29-31-18-16-28-37(31)39(32-19-6-2-7-20-32)33-21-8-3-9-22-33/h2-15,17,19-27,31H,16,18,28-29H2,1H3/t31-/m0/s1
BJPRYEVJNFPTOC-HKBQPEDESA-N
CC1=C(C=CC=C1)N(C[C@@H]1CCCN1P(C1=CC=CC=C1)C1=CC=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1
C36H36N2P2
CC1=C(C=CC=C1)N(CC1CCCN1P(C1=CC=CC=C1)C1=CC=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1
N-diphenylphosphanyl-N-[[(2S)-1-diphenylphosphanylpyrrolidin-2-yl]methyl]-2-methylaniline
N-(diphenylphosphanyl)-N-{[(2S)-1-(diphenylphosphanyl)pyrrolidin-2-yl]methyl}-2-methylaniline
null
null
null
InChI=1S/C21H28N2O4S/c1-17(2)20(21(24)25)23(16-19-12-8-5-9-13-19)28(26,27)22(3)15-14-18-10-6-4-7-11-18/h4-13,17,20H,14-16H2,1-3H3,(H,24,25)
BJPWOLNDIWANMK-UHFFFAOYSA-N
CC(C)C(N(CC1=CC=CC=C1)[S](=O)(=O)N(C)CCC1=CC=CC=C1)C(O)=O
C21H28N2O4S
CC(C)C(N(CC1=CC=CC=C1)S(=O)(=O)N(C)CCC1=CC=CC=C1)C(O)=O
null
2-{benzyl[methyl(2-phenylethyl)sulfamoyl]amino}-3-methylbutanoic acid
null
null
null
InChI=1S/C16H12F3N3O3/c1-22-15-13(14(21-22)9-5-3-2-4-6-9)10(16(17,18)19)7-11(20-15)25-8-12(23)24/h2-7H,8H2,1H3,(H,23,24)
BJQIUTHVHGUUSY-UHFFFAOYSA-N
CN1N=C(C2=C(C=C(OCC(O)=O)N=C12)C(F)(F)F)C1=CC=CC=C1
C16H12F3N3O3
CN1C2=C(C(=CC(=N2)OCC(=O)O)C(F)(F)F)C(=N1)C3=CC=CC=C3
2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxyacetic acid
2-{[1-methyl-3-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl]oxy}acetic acid
{"alternativeParents":["CHEMONTID:0000304","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"...
{"ep":2,"jp":1,"us":2,"wo":1}
null
InChI=1S/C16H22/c1-3-11-12(4-2)14-8-13(11)15-9-5-6-10(7-9)16(14)15/h3,5-6,9-16H,1,4,7-8H2,2H3
BJQJMQYJNWGSNG-UHFFFAOYSA-N
CCC1C2CC(C1C=C)C1C3CC(C=C3)C21
C16H22
CCC1C2CC(C1C=C)C3C2C4CC3C=C4
null
9-ethenyl-10-ethyltetracyclo[6.2.1.1³,⁶.0²,⁷]dodec-4-ene
null
null
null
InChI=1S/C8H17.3C5H11.Sn/c1-3-5-7-8-6-4-2;3*1-5(2,3)4;/h1,3-8H2,2H3;3*1H2,2-4H3;/i1D2;;;;
BJQPSYJTDTWSFH-HLHUSFLGSA-N
[2H]C([2H])(CCCCCCC)[Sn](CC(C)(C)C)(CC(C)(C)C)CC(C)(C)C |(6.1,3.44,;5.33,4.77,;4.56,6.1,;6.67,5.54,;8,4.77,;9.34,5.54,;10.67,4.77,;12,5.54,;13.34,4.77,;14.67,5.54,;4,4,;2.67,3.23,;1.33,4,;1.33,2.46,;,3.23,;1.33,5.54,;3.23,5.33,;4,6.67,;2.46,6.67,;3.23,8,;5.54,6.67,;4.77,2.67,;4,1.33,;5.54,1.33,;4.77,,;2.46,1.33,)|
C23H50Sn
null
null
tris(2,2-dimethylpropyl)[(1,1-²H₂)octyl]stannane
null
null
null
InChI=1S/C21H18F2N8O2/c1-3-14-11-25-31(26-14)15-7-8-19(16(9-15)20(22)23)33-12-17-13(10-24)5-4-6-18(17)30-21(32)29(2)27-28-30/h4-9,11,20H,3,12H2,1-2H3
BJQPXDWWHZWVLX-UHFFFAOYSA-N
CCC1=NN(N=C1)C1=CC(C(F)F)=C(OCC2=C(C=CC=C2C#N)N2N=NN(C)C2=O)C=C1
C21H18F2N8O2
null
null
2-{[2-(difluoromethyl)-4-(4-ethyl-2H-1,2,3-triazol-2-yl)phenoxy]methyl}-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C22H15ClF6N4O3/c1-10-6-11(19-15(24)8-18(36-19)20(25)26)14(23)7-17(10)35-9-12-13(22(27,28)29)4-3-5-16(12)33-21(34)32(2)30-31-33/h3-8,20H,9H2,1-2H3
BJQSATOKINYPBW-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C3=C(F)C=C(O3)C(F)F)C(Cl)=C2)C(=CC=C1)C(F)(F)F
C22H15ClF6N4O3
null
null
1-[2-({5-chloro-4-[5-(difluoromethyl)-3-fluorofuran-2-yl]-2-methylphenoxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C10H10O5/c1-9-5-3-4-6(15-14-5)10(9,2)8(12)13-7(9)11/h3-6H,1-2H3
BJQXDSGXEBXZRO-UHFFFAOYSA-N
CC12C3OOC(C=C3)C1(C)C(=O)OC2=O
C10H10O5
CC12C3OOC(C=C3)C1(C)C(=O)OC2=O
null
2,6-dimethyl-4,8,9-trioxatricyclo[5.2.2.0²,⁶]undec-10-ene-3,5-dione
null
null
null
InChI=1S/C17H19F4N3O3S/c1-3-24(28(25,26)9-11-4-5-11)10(2)12-6-7-13(14(18)8-12)15-22-16(27-23-15)17(19,20)21/h6-8,10-11H,3-5,9H2,1-2H3
BJRABTAUHNGGRU-UHFFFAOYSA-N
CCN(C(C)C1=CC(F)=C(C=C1)C1=NOC(=N1)C(F)(F)F)[S](=O)(=O)CC1CC1
C17H19F4N3O3S
CCN(C(C)C1=CC(F)=C(C=C1)C1=NOC(=N1)C(F)(F)F)S(=O)(=O)CC1CC1
null
1-cyclopropyl-N-ethyl-N-(1-{3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}ethyl)methanesulfonamide
null
null
null
InChI=1S/C18H16N2O3/c1-11-14-9-13(10-15(19)18(14)23-20-11)16(21)8-7-12-5-3-4-6-17(12)22-2/h3-10H,19H2,1-2H3
BJRCKRMWGJLVNG-UHFFFAOYSA-N
COC1=C(C=CC(=O)C2=CC(N)=C3ON=C(C)C3=C2)C=CC=C1
C18H16N2O3
null
null
1-(7-amino-3-methyl-1,2-benzoxazol-5-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
null
null
null
InChI=1S/C38H43F3N6O2/c1-2-36(48)47(29-8-4-3-5-9-29)30-14-17-44(18-15-30)35-24-28(38(39,40)41)13-12-27(35)25-43-20-22-45(23-21-43)37(49)46-19-16-32-31-10-6-7-11-33(31)42-34(32)26-46/h3-13,24,30,42H,2,14-23,25-26H2,1H3
BJRINEQIUREUSH-UHFFFAOYSA-N
CCC(=O)N(C1CCN(CC1)C1=C(CN2CCN(CC2)C(=O)N2CCC3=C(C2)NC2=CC=CC=C32)C=CC(=C1)C(F)(F)F)C1=CC=CC=C1
C38H43F3N6O2
null
null
N-phenyl-N-(1-{2-[(4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}piperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}piperidin-4-yl)propanamide
null
null
null
InChI=1S/C34H30O4/c1-35-25-15-19-33(37-3)23(21-25)13-17-31-27-9-5-7-11-29(27)32(30-12-8-6-10-28(30)31)18-14-24-22-26(36-2)16-20-34(24)38-4/h5-22H,1-4H3
BJRIUMGABVEJGG-UHFFFAOYSA-N
COC1=CC(C=CC2=C3C=CC=CC3=C(C=CC3=C(OC)C=CC(OC)=C3)C3=C2C=CC=C3)=C(OC)C=C1
C34H30O4
null
null
9,10-bis[2-(2,5-dimethoxyphenyl)ethenyl]anthracene
null
null
null
InChI=1S/C35H42N4O6/c1-22-17-33(38-35(37-22)36-15-13-24-9-8-10-29(41-3)34(24)45-7)39-16-14-25-20-31(43-5)32(44-6)21-26(25)27(39)18-23-11-12-28(40-2)30(19-23)42-4/h8-12,17,19-21,27H,13-16,18H2,1-7H3,(H,36,37,38)
BJRLEUNSPXSFHK-UHFFFAOYSA-N
COC1=CC=CC(CCNC2=NC(C)=CC(=N2)N2CCC3=CC(OC)=C(OC)C=C3C2CC2=CC(OC)=C(OC)C=C2)=C1OC
C35H42N4O6
null
null
N-[2-(2,3-dimethoxyphenyl)ethyl]-4-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl}-6-methylpyrimidin-2-amine
null
null
null
InChI=1S/C13H15N5O2/c1-4-11(5-2)19-9-18-16-13(15-17-18)20-12-7-6-8-14-10(12)3/h1,6-8,11H,5,9H2,2-3H3
BJRNHIAQMGVURX-UHFFFAOYSA-N
CCC(OCN1N=NC(OC2=C(C)N=CC=C2)=N1)C#C
C13H15N5O2
null
null
2-methyl-3-({2-[(pent-1-yn-3-yloxy)methyl]-2H-1,2,3,4-tetrazol-5-yl}oxy)pyridine
null
null
null
InChI=1S/C30H21BO/c1-30(2,3)22-15-24-29-26-18(9-5-12-21(22)26)20-11-6-10-19-17-8-4-7-16-13-14-23(32-24)28(25(16)17)31(29)27(19)20/h4-15H,1-3H3
BJRPJRMMRBFOKH-UHFFFAOYSA-N
CC(C)(C)C1=CC2=C3B4C5=C(O2)C=CC2=C5C(=CC=C2)C2=CC=CC(C5=CC=CC1=C35)=C42
C30H21BO
null
null
9-tert-butyl-12-oxa-1-boraoctacyclo[14.10.2.0²,¹¹.0³,⁸.0⁴,²⁵.0¹³,²⁷.0²⁰,²⁸.0²¹,²⁶]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene
null
null
null
InChI=1S/C16H13N3O3S2/c1-11-9-23-10-16(11)24(20,21)19-14(5-6-18-19)12-3-4-15(22-2)13(7-12)8-17/h3-7,9-10H,1-2H3
BJRPYIDBMWNRBZ-UHFFFAOYSA-N
COC1=C(C=C(C=C1)C1=CC=NN1[S](=O)(=O)C1=CSC=C1C)C#N
C16H13N3O3S2
null
null
2-methoxy-5-{1-[(4-methylthiophen-3-yl)sulfonyl]-1H-pyrazol-5-yl}benzonitrile
null
null
null
InChI=1S/C24H17F9N4O4S/c1-3-42(39,40)20-18(35-22-34-8-12(9-37(20)22)11-6-14(25)17(27)15(26)7-11)13-4-5-16(36(2)19(13)38)41-10-23(29,30)21(28)24(31,32)33/h4-9,21H,3,10H2,1-2H3
BJRQCAXNNZOFDE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)C1=CC(F)=C(F)C(F)=C1)C1=CC=C(OCC(F)(F)C(F)C(F)(F)F)N(C)C1=O
C24H17F9N4O4S
null
null
3-[3-(ethanesulfonyl)-6-(3,4,5-trifluorophenyl)imidazo[1,2-a]pyrimidin-2-yl]-6-(2,2,3,4,4,4-hexafluorobutoxy)-1-methyl-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C24H24N2O5/c1-14(2)30-22(28)24-19(17-12-8-9-13-18(17)21(24)27)25-26(23(29)31-15(3)4)20(24)16-10-6-5-7-11-16/h5-15,20H,1-4H3/t20-,24-/m1/s1
BJRQEDMSAQSLCH-YCYISBKGSA-N
CC(C)OC(=O)N1N=C2C3=CC=CC=C3C(=O)[C@@]2([C@H]1C1=CC=CC=C1)C(=O)OC(C)C
C24H24N2O5
null
null
2,3a-bis(propan-2-yl) (3R,3aS)-4-oxo-3-phenyl-2H,3H,3aH,4H-indeno[1,2-c]pyrazole-2,3a-dicarboxylate
null
null
null
InChI=1S/C27H37NO3S2/c1-7-10-23(14-13-20(2)3)33-27(28-25-11-8-9-12-26(25)31-6)15-16-32-24-18-21(29-4)17-22(19-24)30-5/h8-9,11-12,15-20,23H,7,10,13-14H2,1-6H3/b16-15+,28-27?
BJRRZALOJPJUOY-VABPPRPLSA-N
CCCC(CCC(C)C)SC(\C=C\SC1=CC(OC)=CC(OC)=C1)=NC1=C(OC)C=CC=C1
C27H37NO3S2
null
null
(2E)-3-[(3,5-dimethoxyphenyl)sulfanyl]-N-(2-methoxyphenyl)-1-[(7-methyloctan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C12H13N3O3S/c16-19(17,7-11-13-5-6-14-11)8-12-15-9-3-1-2-4-10(9)18-12/h1-4H,5-8H2,(H,13,14)
BJRSAIPCXAEYKN-UHFFFAOYSA-N
O=[S](=O)(CC1=NCCN1)CC1=NC2=CC=CC=C2O1
C12H13N3O3S
null
null
2-{[(4,5-dihydro-1H-imidazol-2-yl)methanesulfonyl]methyl}-1,3-benzoxazole
null
null
null
InChI=1S/C32H36O10/c1-30-13-10-21-29(37)41-23(20-12-15-40-18-20)17-31(21,2)25(30)26(34)32(14-11-24(33)38-3,16-22(30)28(36)39-4)42-27(35)19-8-6-5-7-9-19/h5-9,12,15,18,21-23,25H,10-11,13-14,16-17H2,1-4H3/t21-,22-,23-,25-,30-,31-,32+/m0/s1
BJRXVUGINOVZPV-FUDBLPBISA-N
[H][C@@]12CC[C@@]3(C)[C@@H](C[C@@](CCC(=O)OC)(OC(=O)C4=CC=CC=C4)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)C1=COC=C1)C(=O)OC
C32H36O10
[H]C12CCC3(C)C(CC(CCC(=O)OC)(OC(=O)C4=CC=CC=C4)C(=O)C3([H])C1(C)CC(OC2=O)C1=COC=C1)C(=O)OC
null
methyl (2S,4aR,6aR,7R,9R,10aS,10bR)-9-(benzoyloxy)-2-(furan-3-yl)-9-(3-methoxy-3-oxopropyl)-6a,10b-dimethyl-4,10-dioxo-dodecahydro-1H-naphtho[2,1-c]pyran-7-carboxylate
null
null
null
InChI=1S/C24H29N3O4.C2HF3O2/c1-2-3-4-19(14-22(28)29)27-12-11-18-13-20(9-10-21(18)24(27)30)31-15-16-5-7-17(8-6-16)23(25)26;3-2(4,5)1(6)7/h5-10,13,19H,2-4,11-12,14-15H2,1H3,(H3,25,26)(H,28,29);(H,6,7)
BJRYESZKMYOCSF-UHFFFAOYSA-N
CCCCC(CC(=O)O)N1CCC2=C(C1=O)C=CC(=C2)OCC3=CC=C(C=C3)C(=N)N.C(=O)(C(F)(F)F)O
C26H30F3N3O6
CCCCC(CC(=O)O)N1CCC2=C(C1=O)C=CC(=C2)OCC3=CC=C(C=C3)C(=N)N.C(=O)(C(F)(F)F)O
3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]heptanoic acid;2,2,2-trifluoroacetic acid
3-{6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl}heptanoic acid; trifluoroacetic acid
{"alternativeParents":["CHEMONTID:0002955","CHEMONTID:0002341","CHEMONTID:0003086","CHEMONTID:0000128","CHEMONTID:0003544","CHEMONTID:0000489","CHEMONTID:0001989","CHEMONTID:0002279","CHEMONTID:0001664","CHEMONTID:0003000","CHEMONTID:0002452","CHEMONTID:0004176","CHEMONTID:0000160","CHEMONTID:0001137","CHEMONTID:000413...
{"ep":2,"us":4}
null
InChI=1S/C30H36N2O5/c1-18(2)12-25(33)37-28-24-16-31(30(35)36-17-23-10-8-7-9-11-23)22(6)15-32(24)29(34)27(28)26-20(4)13-19(3)14-21(26)5/h7-11,13-14,18,22,24H,12,15-17H2,1-6H3
BJRYFRGUESQBGM-UHFFFAOYSA-N
CC(C)CC(=O)OC1=C(C(=O)N2CC(C)N(CC12)C(=O)OCC1=CC=CC=C1)C1=C(C)C=C(C)C=C1C
C30H36N2O5
null
null
benzyl 3-methyl-8-[(3-methylbutanoyl)oxy]-6-oxo-7-(2,4,6-trimethylphenyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazine-2-carboxylate
null
null
null
InChI=1S/C35H23F6N3O4/c1-3-5-9-43-30(45)17-8-7-16-25-21(34(36,37)38)13-20-29-23(33(48)44(32(20)47)10-6-4-2)15(14-42)11-18(28(25)29)26-22(35(39,40)41)12-19(31(43)46)24(17)27(16)26/h7-8,11-13H,3-6,9-10H2,1-2H3
BJSADIXNTBFAII-UHFFFAOYSA-N
CCCCN1C(=O)C2=CC=C3C4=C(C=C5C(=O)N(CCCC)C(=O)C6=C(C=C(C7=C(C=C(C1=O)C2=C37)C(F)(F)F)C4=C56)C#N)C(F)(F)F
C35H23F6N3O4
null
null
7,18-dibutyl-6,8,17,19-tetraoxo-14,26-bis(trifluoromethyl)-7,18-diazaheptacyclo[14.6.2.2²,⁵.0³,¹².0⁴,⁹.0¹³,²³.0²⁰,²⁴]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-10-carbonitrile
null
null
null
InChI=1S/C19H12FN3O2/c1-2-25-19(24)9-16(18-7-6-15(20)12-23-18)17(11-22)14-5-3-4-13(8-14)10-21/h1,3-8,12,16-17H,9H2/t16-,17-/m0/s1
BJSFHSCJOMSIGB-IRXDYDNUSA-N
FC1=CC=C(N=C1)[C@@H](CC(=O)OC#C)[C@@H](C#N)C1=CC(=CC=C1)C#N
C19H12FN3O2
null
null
ethynyl (3S,4R)-4-cyano-4-(3-cyanophenyl)-3-(5-fluoropyridin-2-yl)butanoate
null
null
null
InChI=1S/C21H20F3N5O3S/c1-29-16-5-2-12(18(31)25-6-8-32-9-7-30)10-15(16)26-19(29)28-20-27-14-4-3-13(21(22,23)24)11-17(14)33-20/h2-5,10-11,30H,6-9H2,1H3,(H,25,31)(H,26,27,28)
BJSHVWKLYLAKTP-UHFFFAOYSA-N
CN1C2=C(C=C(C=C2)C(=O)NCCOCCO)N=C1NC3=NC4=C(S3)C=C(C=C4)C(F)(F)F
C21H20F3N5O3S
CN1C2=C(C=C(C=C2)C(=O)NCCOCCO)N=C1NC3=NC4=C(S3)C=C(C=C4)C(F)(F)F
N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-{[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino}-1H-1,3-benzodiazole-5-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000294","CHEMONTID:0002311","CHEMONTID:0002448","CHEMONTID:0001225","CHEMONTID:0004003","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000...
{"sg":1,"jp":2,"wo":1,"ca":1,"us":3}
null
InChI=1S/C36H46O12/c1-2-4-6-44-30-32-25-35-28-36(26-32)48-22-18-42-14-10-38-8-12-40-16-20-46-34-24-31(29-43-5-3-1)23-33(27-34)45-19-15-39-11-7-37-9-13-41-17-21-47-35/h23-28H,5-22,29-30H2
BJSIVRLTMXLWCE-UHFFFAOYSA-N
C1COCCOC2=CC3=CC(=C2)COCC#CC#CCOCC4=CC(=CC(=C4)OCCOCCOCCOCCO3)OCCOCCO1
C36H46O12
C1COCCOC2=CC3=CC(=C2)COCC#CC#CCOCC4=CC(=CC(=C4)OCCOCCOCCOCCO3)OCCOCCO1
4,7,10,13,16,22,25,28,31,34,38,45-dodecaoxatetracyclo[17.17.10.13,35.117,21]octatetraconta-1,3(47),17(48),18,20,35-hexaen-40,42-diyne
4,7,10,13,16,22,25,28,31,34,38,45-dodecaoxatetracyclo[17.17.10.1³,³⁵.1¹⁷,²¹]octatetraconta-1,3(47),17,19,21(48),35-hexaen-40,42-diyne
null
null
null
InChI=1S/C18H15N3O6.C11H21N5S/c1-10-16(27-18(23)26-3)15(17(22)20(2)19-10)14-12-7-5-4-6-11(12)8-9-13(14)21(24)25;1-6-12-9-14-10(13-8(4)7(2)3)16-11(15-9)17-5/h4-9H,1-3H3;7-8H,6H2,1-5H3,(H2,12,13,14,15,16)
BJSKJOHTNWWVFE-UHFFFAOYSA-N
CCNC1=NC(NC(C)C(C)C)=NC(SC)=N1.COC(=O)OC1=C(C(=O)N(C)N=C1C)C1=C(C=CC2=C1C=CC=C2)[N](=O)=O
C29H36N8O6S
null
null
1,3-dimethyl-5-(2-nitronaphthalen-1-yl)-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate; N2-ethyl-N4-(3-methylbutan-2-yl)-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C19H18Cl2F3N5O5S3/c1-7(30)11-13(26-17(32)34-16(15(31)33-4)36-18(35)28(2)3)29(27-14(11)37-25)12-9(20)5-8(6-10(12)21)19(22,23)24/h5-6,16H,25H2,1-4H3,(H,26,32)
BJSMFPTVWAYFJB-UHFFFAOYSA-N
COC(=O)C(OC(=O)NC1=C(C(C)=O)C(SN)=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)SC(=S)N(C)C
C19H18Cl2F3N5O5S3
null
null
methyl 2-({[4-acetyl-3-(aminosulfanyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]carbamoyl}oxy)-2-[(dimethylcarbamothioyl)sulfanyl]acetate
null
null
null
InChI=1S/C20H24N2OS.BrH/c1-23-17-4-2-16(3-5-17)21-19-22-18(12-24-19)20-9-13-6-14(10-20)8-15(7-13)11-20;/h2-5,12-15H,6-11H2,1H3,(H,21,22);1H
BJSSCCYEDMSZNT-UHFFFAOYSA-N
Br.COC1=CC=C(NC2=NC(=CS2)C23CC4CC(CC(C4)C2)C3)C=C1
C20H25BrN2OS
null
null
4-(adamantan-1-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine hydrobromide
null
null
null
InChI=1S/C17H16Cl2NO3.6Cl.Sb/c1-21-13-9-12(10-14(22-2)15(13)23-3)17(19)20-16(18)11-7-5-4-6-8-11;;;;;;;/h4-10H,1-3H3;;;;;;;/q+1;6*-1;+5
BJSSKIHHISYHAA-UHFFFAOYSA-N
[Cl-][Sb+5]([Cl-])([Cl-])([Cl-])([Cl-])[Cl-].COC1=CC(=CC(OC)=C1OC)C(Cl)=[N+]=C(Cl)C1=CC=CC=C1
C17H16Cl8NO3Sb
null
null
null
null
null
null
InChI=1S/C21H20Cl2N2O3/c1-10(2)21(27)28-18-17(20(26)25(5)24-19(18)23)16-11(3)6-7-14-12(4)8-13(22)9-15(14)16/h6-10H,1-5H3
BJSUFDJPTCCSQP-UHFFFAOYSA-N
CC(C)C(=O)OC1=C(C(=O)N(C)N=C1Cl)C1=C(C)C=CC2=C1C=C(Cl)C=C2C
C21H20Cl2N2O3
null
null
3-chloro-5-(7-chloro-2,5-dimethylnaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C26H33ClN6O4S/c1-26(2,3)17-29-38(34,35)23-8-6-5-7-21(23)30-24-19(27)16-28-25(32-24)31-20-10-9-18(15-22(20)36-4)33-11-13-37-14-12-33/h5-10,15-16,29H,11-14,17H2,1-4H3,(H2,28,30,31,32)
BJSYJIMZQJENEB-UHFFFAOYSA-N
COC1=C(NC2=NC=C(Cl)C(NC3=C(C=CC=C3)[S](=O)(=O)NCC(C)(C)C)=N2)C=CC(=C1)N1CCOCC1
C26H33ClN6O4S
COC1=C(NC2=NC=C(Cl)C(NC3=C(C=CC=C3)S(=O)(=O)NCC(C)(C)C)=N2)C=CC(=C1)N1CCOCC1
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(2,2-dimethylpropyl)benzenesulfonamide
2-[(5-chloro-2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]-N-(2,2-dimethylpropyl)benzene-1-sulfonamide
{"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0004670","CHEMONTID:0004233","CHEMONTID:0003999","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0001893","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0001585","CHEMONTID:000313...
{"ca":1,"ep":1,"jp":1,"us":1,"wo":2}
null
InChI=1S/C18H16FN3O2/c1-11-20-8-9-22(11)10-12-6-7-15-16(18(12)23)17(21-24-15)13-4-2-3-5-14(13)19/h2-5,8-9,12H,6-7,10H2,1H3
BJSYTTIKVPCWMD-UHFFFAOYSA-N
CC1=NC=CN1CC2CCC3=C(C2=O)C(=NO3)C4=CC=CC=C4F
C18H16FN3O2
CC1=NC=CN1CC2CCC3=C(C2=O)C(=NO3)C4=CC=CC=C4F
3-(2-fluorophenyl)-5-[(2-methylimidazol-1-yl)methyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
3-(2-fluorophenyl)-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-4-one
{"alternativeParents":["CHEMONTID:0001100","CHEMONTID:0002311","CHEMONTID:0001031","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003671","intermediateNodes":["CHEMONTID:0000118",...
{"ca":1,"us":1}
null
InChI=1S/C15H10Br2IN5O/c1-8(2)12-7-23(22-21-12)13-3-10(16)11(17)4-14(13)24-15-19-5-9(18)6-20-15/h3-7H,1H2,2H3
BJTDPANDYYWRNI-UHFFFAOYSA-N
CC(=C)C1=CN(N=N1)C1=C(OC2=NC=C(I)C=N2)C=C(Br)C(Br)=C1
C15H10Br2IN5O
null
null
2-{4,5-dibromo-2-[4-(prop-1-en-2-yl)-1H-1,2,3-triazol-1-yl]phenoxy}-5-iodopyrimidine
null
null
null
InChI=1S/C6H.5Li/c1-2-3(1)6-4(1)5(2)6;;;;;/h1H;;;;;
BJTFBHYLHWKAFG-UHFFFAOYSA-N
[Li]C12C3C1([Li])C1([Li])C3([Li])C21[Li]
C6HLi5
[Li]C12C3C1([Li])C1([Li])C3([Li])C21[Li]
null
(2,3,4,5-tetralithioprisman-1-yl)lithium
null
null
null
InChI=1S/C74H131BF2N2O6/c1-6-11-16-21-26-31-36-41-46-51-58-80-69-57-56-67(63-70(69)81-59-52-47-42-37-32-27-22-17-12-7-2)66-79-75(76,77)85-74(78-79)68-64-71(82-60-53-48-43-38-33-28-23-18-13-8-3)73(84-62-55-50-45-40-35-30-25-20-15-10-5)72(65-68)83-61-54-49-44-39-34-29-24-19-14-9-4/h56-57,63-66H,6-55,58-62H2,1-5H3
BJTFFKMICRQODQ-UHFFFAOYSA-N
CCCCCCCCCCCCOC1=CC(=CC(OCCCCCCCCCCCC)=C1OCCCCCCCCCCCC)C1=N\[N](=C/C2=CC(OCCCCCCCCCCCC)=C(OCCCCCCCCCCCC)C=C2)[B+3]([F-])([F-])[O-]1
C74H131BF2N2O6
null
null
(3-{[3,4-bis(dodecyloxy)phenyl]methylidene}-5-[3,4,5-tris(dodecyloxy)phenyl]-2-(λ²-fluoranidyl)-1,3-dihydro-1λ³,3λ⁵,4,2λ¹-oxadiazaborole-2,2,2-triium-1-id-2-yl)-λ²-fluoranide
null
null
null
InChI=1S/3C10H7F3N3.Ir/c3*1-15-6-14-16(7-15)9-5-3-2-4-8(9)10(11,12)13;/h3*2-4,6H,1H3;
BJTHGNJUDZSQMB-UHFFFAOYSA-N
CN1C=NN2C3=C(C=CC=C3[Ir]34(=C5N(C)C=NN5C5=C(C=CC=C35)C(F)(F)F)(=C3N(C)C=NN3C3=C(C=CC=C43)C(F)(F)F)=C12)C(F)(F)F |c:2,7,9,16,22,35,41,t:5,20,24,39,43,(5.44,3.79,;6.33,2.52,;6.33,.96,;8.99,.96,;8.99,2.52,;10.32,3.29,;11.65,2.52,;12.98,3.29,;12.98,4.85,;11.65,5.62,;10.32,4.85,;7.66,6.4,;5,7.95,;5,9.5,;5,10.91,;2.34,9.5,;2...
C30H21F9IrN9
CN1C=NN2C3=C(C=CC=C3[Ir]34(=C5N(C)C=NN5C5=C(C=CC=C35)C(F)(F)F)(=C3N(C)C=NN3C3=C(C=CC=C43)C(F)(F)F)=C12)C(F)(F)F
null
5,5',5''-trimethyl-12,12',12''-tris(trifluoromethyl)-2,2',2'',3,3',3'',5,5',5''-nonaaza-7-irida-7,7',7''-spiroter[tricyclo[6.4.0.0²,⁶]dodecane]-1(12),1'(12'),1''(12''),3,3',3'',6,6'(7),6''(7),8,8',8'',10,10',10''-pentadecaene
null
null
null
InChI=1S/C21H14ClF5N4O5/c1-30-21(32)31(29-28-30)14-3-2-4-15(35-19(24)25)11(14)8-33-16-6-5-10(7-12(16)22)17-13(23)9-34-18(17)36-20(26)27/h2-7,9,19-20H,8H2,1H3
BJTHRMYVBZKZLI-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C=C2)C2=C(OC(F)F)OC=C2F)C(OC(F)F)=CC=C1
C21H14ClF5N4O5
null
null
1-[2-({2-chloro-4-[2-(difluoromethoxy)-4-fluorofuran-3-yl]phenoxy}methyl)-3-(difluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H25BrFN5O2S/c1-4-15-10-22(29-25(11-15)35-3)18-12-21(28)24(13-20(18)27)36-14-19-17(16-8-9-16)6-5-7-23(19)33-26(34)32(2)30-31-33/h5-7,10-13,16H,4,8-9,14H2,1-3H3
BJTINWDKWUVLEX-UHFFFAOYSA-N
CCC1=CC(OC)=NC(=C1)C1=CC(F)=C(SCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1Br
C26H25BrFN5O2S
null
null
1-[2-({[5-bromo-4-(4-ethyl-6-methoxypyridin-2-yl)-2-fluorophenyl]sulfanyl}methyl)-3-cyclopropylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H23ClN6/c1-18(32-12-11-28-17-32)25(30-31(2)16-20-4-8-23(26)9-5-20)24-10-6-19(15-29-24)3-7-21-13-22(21)14-27/h4-6,8-12,15,17-18,21-22H,13,16H2,1-2H3
BJTRPBJZOYARJO-UHFFFAOYSA-N
CC(N1C=CN=C1)C(=NN(C)CC1=CC=C(Cl)C=C1)C1=CC=C(C=N1)C#CC1CC1C#N
C25H23ClN6
null
null
2-{2-[6-(1-{2-[(4-chlorophenyl)methyl]-2-methylhydrazin-1-ylidene}-2-(1H-imidazol-1-yl)propyl)pyridin-3-yl]ethynyl}cyclopropane-1-carbonitrile
null
null
null
InChI=1S/C21H17FN2O6/c1-30-21(27)23-10-9-15-14(6-4-8-18(15)24(28)29)19(23)11-13(25)12-20(26)16-5-2-3-7-17(16)22/h2-10,19H,11-12H2,1H3
BJTUNPKZQUTSKD-UHFFFAOYSA-N
COC(=O)N1C=CC2=C(C=CC=C2C1CC(=O)CC(=O)C1=C(F)C=CC=C1)[N](=O)=O
C21H17FN2O6
null
null
methyl 1-[4-(2-fluorophenyl)-2,4-dioxobutyl]-5-nitro-1,2-dihydroisoquinoline-2-carboxylate
null
null
null
InChI=1S/C50H32O/c1-3-17-33(18-4-1)35-21-7-8-22-37(35)38-23-9-10-24-39(38)47-40-25-11-13-27-42(40)48(43-28-14-12-26-41(43)47)50-36(34-19-5-2-6-20-34)31-32-46-49(50)44-29-15-16-30-45(44)51-46/h1-32H/i1D,3D,4D,11D,12D,13D,14D,17D,18D,25D,26D,27D,28D
BJTXDMGRJSSBCF-NDBGFRJQSA-N
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=C(C=CC=C1)C1=C(C=CC=C1)C1=C2C([2H])=C([2H])C([2H])=C([2H])C2=C(C2=C1C([2H])=C([2H])C([2H])=C2[2H])C1=C2C(OC3=CC=CC=C23)=CC=C1C1=CC=CC=C1
C50H32O
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=C(C=CC=C1)C1=C(C=CC=C1)C1=C2C([2H])=C([2H])C([2H])=C([2H])C2=C(C2=C1C([2H])=C([2H])C([2H])=C2[2H])C1=C2C(OC3=CC=CC=C23)=CC=C1C1=CC=CC=C1
null
4-phenyl-3-(10-{2'-[(2,3,4,5,6-²H₅)phenyl]-[1,1'-biphenyl]-2-yl}(1,2,3,4,5,6,7,8-²H₈)anthracen-9-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C21H21N5O/c27-21(22-12-10-17-6-2-1-3-7-17)16-26-15-19(23-24-26)14-25-13-11-18-8-4-5-9-20(18)25/h1-9,11,13,15H,10,12,14,16H2,(H,22,27)
BJTZEXGTLVYKJB-UHFFFAOYSA-N
O=C(CN1C=C(CN2C=CC3=CC=CC=C23)N=N1)NCCC1=CC=CC=C1
C21H21N5O
O=C(CN1C=C(CN2C=CC3=CC=CC=C23)N=N1)NCCC1=CC=CC=C1
null
2-{4-[(1H-indol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-N-(2-phenylethyl)acetamide
null
null
null