736407
  -OEChem-10051721163D

 28 29  0     0  0  0  0  0  0999 V2000
   -4.1336    1.5090    0.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -1.6905    0.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218   -0.4598   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    0.5057    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -0.1885    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -1.5367    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819   -0.1307   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767    1.8670   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -2.9704    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307    0.3598    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189    1.2259   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    2.2110   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678   -0.3732   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051    0.2878   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2088   -0.6165   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -2.4064    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541   -0.8927   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    2.6494    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047   -3.0315    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -3.7764    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6905   -3.0371   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098    1.4440    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    1.5156   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199    3.2593   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680   -1.4569   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6148   -0.7372    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9636   -0.1715   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9497   -1.5973   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08186

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=C(\C=C\C(C)=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+

> <INCHI_KEY>
HCYQBFAGILCNRB-BQYQJAHWSA-N

> <FORMULA>
C13H13NO

> <MOLECULAR_WEIGHT>
199.2484

> <EXACT_MASS>
199.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.155859121208877e-13

> <JCHEM_AVERAGE_POLARIZABILITY>
22.85825751566968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-4-(1-methyl-1H-indol-3-yl)but-3-en-2-one

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.788149841333333

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.666379622372318

> <JCHEM_PKA_STRONGEST_BASIC>
-5.071571613546091

> <JCHEM_POLAR_SURFACE_AREA>
22.0

> <JCHEM_REFRACTIVITY>
62.594200000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$