2913
  -OEChem-10051719153D

 43 46  0     0  0  0  0  0  0999 V2000
   -4.0233   -0.2293    0.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -0.0937   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513    1.1116   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.4054   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816    1.0389    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -1.3816    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -0.0057   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -1.2558   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    1.3367   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1268   -0.2549    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -1.4864    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115    1.6747    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -2.2164   -1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734    2.2803   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.5635    1.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    0.7756    1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396   -2.6936    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    2.9657    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -3.4007   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    3.5502   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -3.6409   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382    3.8941   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    2.0814   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777    1.1416   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090   -1.5786   -1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -2.2850   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705    1.1676    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647    1.8780    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032   -2.3120    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121   -1.3677    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7087   -1.1771    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8177    0.5748    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7764   -0.1866    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -2.0443   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    2.0293   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -1.0430    2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    1.2788    2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983   -2.9081    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    3.2622    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -4.1313   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    4.2659   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -4.5638   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    4.8833   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
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 18 22  1  0  0  0  0
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 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00434

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3

> <INCHI_KEY>
JJCFRYNCJDLXIK-UHFFFAOYSA-N

> <FORMULA>
C21H21N

> <MOLECULAR_WEIGHT>
287.3981

> <EXACT_MASS>
287.167399677

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9180564628327266

> <JCHEM_AVERAGE_POLARIZABILITY>
34.168641450533414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene}piperidine

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
4.382841646999999

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.049354685511974

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
105.17420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$