Mrv0541 06181311422D          
 
 20 22  0  0  0  0            999 V2000
    7.8253  -11.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8253  -11.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5364  -12.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475  -11.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475  -11.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5364  -10.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6278  -11.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6278  -11.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9167  -10.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3389  -12.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0499  -11.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0499  -11.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3389  -10.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5500  -10.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2958   -9.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4695   -9.4221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2550  -10.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7801   -8.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -9.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8090  -10.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01087

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=NC(C)CC1(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N/c1-3-18-19(14-15(2)20-18,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,3,14H2,1-2H3

> <INCHI_KEY>
UPZKJIHNKKJIKX-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>
0.944581835207481

> <JCHEM_AVERAGE_POLARIZABILITY>
31.000070312326216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-2-methyl-4,4-diphenyl-3,4-dihydro-2H-pyrrole

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
5.053339748666666

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.231587449866995

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
94.8495

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01087

> <NAME>
2-Ethyl-5-methyl-3,3-diphenyl-1-pyrroline (EMDP)

$$$$