3D structure for 6-fluoro-9-methyl-9H-pyrido(3,4-B)-indole (DB18118)

91667580
  -OEChem-09122312483D

24 26  0     0  0  0  0  0  0999 V2000
    4.0338    1.4947   -0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -1.4924    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    0.4716   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.9183    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336    0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759    0.7120    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136   -0.5281    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798   -1.5164    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749    1.2947   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869   -2.9199   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    1.8707    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972   -0.6475   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -0.6739    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    0.7111   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431    1.6761    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   -2.5936    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763    2.3765   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -3.2653    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543   -3.1282   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132   -3.4254   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394    2.8662    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241   -1.5923    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916   -1.1068    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151    2.5291    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 16  1  0  0  0  0
  9 14  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18118

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZKCQFUOLWYLCFK-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN1C2=C(C=C(F)C=C2)C2=C1C=NC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H9FN2/c1-15-11-3-2-8(13)6-10(11)9-4-5-14-7-12(9)15/h2-7H,1H3

> <INCHI_KEY>
ZKCQFUOLWYLCFK-UHFFFAOYSA-N

> <FORMULA>
C12H9FN2

> <MOLECULAR_WEIGHT>
200.216

> <EXACT_MASS>
200.074976461

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.99999607369932

> <JCHEM_AVERAGE_POLARIZABILITY>
20.229813280692603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-fluoro-9-methyl-9H-pyrido[3,4-b]indole

> <JCHEM_LOGP>
2.2395912643333338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.406014739586786

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
56.42840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-fluoro-9-methylpyrido[3,4-b]indole

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 6-fluoro-9-methyl-9H-pyrido(3,4-B)-indole (DB18118)

Structure for 6-fluoro-9-methyl-9H-pyrido(3,4-B)-indole (DB18118)