4011
  -OEChem-10051719263D

 44 47  0     0  0  0  0  0  0999 V2000
    5.1037   -0.5222   -0.3220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -0.4514   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432    0.7465   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -0.4287   -1.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612    0.2767   -2.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    1.0251    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -1.1504    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -1.1494    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625    1.6570   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -0.4996   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -0.4777   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    1.7469    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -2.2938    0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    2.9869   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125   -0.9880   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -1.1591    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    3.0853    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -2.7838    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481    3.7000    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362   -2.1371    0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3133   -1.1834    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540    1.2472   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -1.4477   -2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703    0.1242   -2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749    1.1296   -2.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166   -0.4191   -2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -1.1453    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016   -2.2033   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -0.6082   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324    0.5942   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    1.3008    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -2.8138    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    3.4671   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970   -0.4893   -0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315   -1.0957    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950   -2.2205   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    3.6513    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153   -3.6770    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513    4.7397    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226   -2.5343    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263    0.4597   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4039   -1.1304    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1889   -0.6913   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3384   -2.2328   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  1 41  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
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  8 27  1  0  0  0  0
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 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00934

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3

> <INCHI_KEY>
QSLMDECMDJKHMQ-UHFFFAOYSA-N

> <FORMULA>
C20H23N

> <MOLECULAR_WEIGHT>
277.4033

> <EXACT_MASS>
277.183049741

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997135341754961

> <JCHEM_AVERAGE_POLARIZABILITY>
33.584461041713354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl(3-{tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl}propyl)amine

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
4.372104774333334

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.542802753774973

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
99.30170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$