4976
  -OEChem-10051719133D

 41 43  0     0  0  0  0  0  0999 V2000
    4.6930   -1.5511    0.0999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -0.3919    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083   -1.2778   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    1.0911    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424   -0.8081    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332   -0.9641    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203    1.7450   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969   -0.5834   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -1.8715   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    1.8360    1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415   -1.4700    1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748    1.0724   -1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    0.0720   -1.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907    3.1108   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155   -1.0438   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950    3.1927    1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534   -1.9064    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386    3.8302    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -1.6953    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570   -2.3869   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -0.5765    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892   -2.3330    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327   -1.1650   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907    0.0764    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269   -1.0955    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035   -2.9197   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -1.7340   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282    1.3576    2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -1.6586    2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355    1.4615   -2.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -0.2862   -2.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    3.6338   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366   -0.8923   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    3.7468    2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0726   -2.4152    2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899   -1.6919    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    4.8854    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2097   -2.0379   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043   -2.2308   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018   -3.4488   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6695   -2.1227   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00344

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3

> <INCHI_KEY>
BWPIARFWQZKAIA-UHFFFAOYSA-N

> <FORMULA>
C19H21N

> <MOLECULAR_WEIGHT>
263.3767

> <EXACT_MASS>
263.167399677

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997138159580242

> <JCHEM_AVERAGE_POLARIZABILITY>
31.604411310974996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl(3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}propyl)amine

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.496811469000001

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.54323028083324

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
87.30340000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$