11291
  -OEChem-10051719383D

 39 42  0     1  0  0  0  0  0999 V2000
    2.4115   -2.3994    0.1224 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4213    0.0956   -0.9099 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8753   -0.5518   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145    0.3157    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393   -1.9864   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    1.5211   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733   -0.0458    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    1.6243    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -1.4141    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652   -0.5354   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006    2.6279   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    2.8353    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -3.7261   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610   -0.5218   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -1.1310    0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460    3.8514   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    3.9539    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -1.1029   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641   -1.7123    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   -1.6982    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572    0.0612   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -2.6323   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333   -2.1278   -1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063    0.7095    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708   -0.0834    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338   -1.2959   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -1.7601    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699    2.5558   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099    2.9264    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -4.0640    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -3.7422   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644   -4.4610   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121   -0.0602   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118   -1.1431    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    4.7362   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    4.9168    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9385   -1.0914   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -2.1716    2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8524   -2.1495    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01619

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCC2=C(C1)C(C1=CC=CC=C21)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3

> <INCHI_KEY>
ISFHAYSTHMVOJR-UHFFFAOYSA-N

> <FORMULA>
C19H19N

> <MOLECULAR_WEIGHT>
261.3609

> <EXACT_MASS>
261.151749613

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9901087604907425

> <JCHEM_AVERAGE_POLARIZABILITY>
31.128674397934123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-9-phenyl-1H,2H,3H,4H,9H-indeno[2,1-c]pyridine

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.6197311406666666

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.61775690179875

> <JCHEM_PKA_STRONGEST_BASIC>
9.000432182165833

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
85.03330000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$