4543
  -OEChem-10051719173D

 41 43  0     0  0  0  0  0  0999 V2000
    4.5685   -1.6438   -0.2304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    0.9950   -1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    1.3405   -1.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -0.1934   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    1.8689   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   -0.3940    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -0.8273    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967    1.0201    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -1.3179    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109   -0.6570   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    3.2101   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936   -1.8896    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832    1.5253    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040   -0.9888    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250   -1.7185    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    3.7023    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -1.9904   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -2.3345    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812    2.8613    1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894   -2.5684   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    0.8074   -2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790    1.8730   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488    2.1008   -2.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    0.4750   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -2.3753    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466   -0.1782   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919    3.8824   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136   -2.3813    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    0.8925    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -1.0267    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    0.0037    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -3.0032    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -1.9819   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2571   -2.0540    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    4.7432    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298   -3.1550    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099    3.2468    2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   -1.6695    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2862   -3.5960   -0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4420   -2.2835   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327   -2.5369   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  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  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  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  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>
DB00540

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCCC=C1C2=CC=CC=C2CCC2=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/h2-5,7-11,20H,6,12-14H2,1H3

> <INCHI_KEY>
PHVGLTMQBUFIQQ-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>
0.9996625227714572

> <JCHEM_AVERAGE_POLARIZABILITY>
31.874590393492106

> <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),3,5,7,11,13-hexaen-2-ylidene}propyl)amine

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.426486977666667

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.471608936862953

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
96.21250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$