21772
  -OEChem-10051722003D

 49 51  0     1  0  0  0  0  0999 V2000
    3.2785    1.8122    0.9693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    0.1787   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302    1.1352   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864    0.8516   -0.9972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0377   -1.2749   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    0.6771   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -1.8429    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787    0.2959    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661    1.8267   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799   -1.0573    1.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596   -0.7314    1.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    0.9531   -2.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -2.0768   -1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407    1.6495   -1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -3.1835    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541    0.8689    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -3.4059   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    2.2105   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -3.9597   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3036    1.8153    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754    2.7853    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    0.4724    1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324    0.2429   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    2.1678   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    1.1186    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   -0.1708   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    1.5839   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    2.8404   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501   -1.6562    2.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213   -0.1611    2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870   -0.3699    2.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -1.6524    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100    1.9280   -2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    0.1843   -2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    0.8505   -2.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321   -1.6870   -2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047    1.9831   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -3.6364    1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359    0.5704    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052   -4.0061   -2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035    2.9503   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -4.9940    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2820    2.2383    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    3.7950    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2773    2.5578    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210    2.8136    2.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044   -0.2392    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    0.4926    2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    0.0739    0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  2  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09016

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CC1C2=CC=CC=C2CCC2=CC=CC=C12)CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3

> <INCHI_KEY>
ALELTFCQZDXAMQ-UHFFFAOYSA-N

> <FORMULA>
C21H27N

> <MOLECULAR_WEIGHT>
293.4458

> <EXACT_MASS>
293.214349869

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990146455705258

> <JCHEM_AVERAGE_POLARIZABILITY>
35.530317906420784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
5.4413538893333335

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.005979381820191

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
95.95309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$