4528
  -OEChem-10051720433D

 36 38  0     1  0  0  0  0  0999 V2000
   -0.4099   -2.2474    0.1512 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0092   -0.0862    1.0934 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -0.2967   -1.1218 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2444   -1.8278   -1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    0.4714   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662   -1.6819    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -0.1877    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    0.0929   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330    0.5409    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620    1.8519   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573   -3.7056    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    1.9126    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    0.3791    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438    0.1598   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    2.5674   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    0.7360    1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021    0.5165   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403    0.8046    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -0.0253   -2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -2.1204   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -2.3400   -1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -1.9077    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -2.1561   -0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    2.3769   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   -4.0132    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -4.1231    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -4.1593   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816    2.4832    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    0.3202    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -0.0645   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445    3.6353   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123    0.4659    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473   -1.0893    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    0.9568    2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    0.5692   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422    1.0813    1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04821

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CC(C2=CC=CC=C2)C2=C(C1)C(N)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3

> <INCHI_KEY>
XXPANQJNYNUNES-UHFFFAOYSA-N

> <FORMULA>
C16H18N2

> <MOLECULAR_WEIGHT>
238.3275

> <EXACT_MASS>
238.146998586

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9844331687105115

> <JCHEM_AVERAGE_POLARIZABILITY>
27.534788818673725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.6243819343333334

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.799953491144532

> <JCHEM_POLAR_SURFACE_AREA>
29.259999999999998

> <JCHEM_REFRACTIVITY>
77.17730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$