745
  Mrv0541 02231216582D          

 24 27  0  0  0  0            999 V2000
   -0.7997    0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    1.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997    1.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    1.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    2.6055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871    1.3680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142    0.1305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9267   -0.5840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9267   -1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122   -1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122   -2.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -3.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -2.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -0.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -0.7351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
 14  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  6  0  0  0
 15 16  1  6  0  0  0
 15 22  1  0  0  0  0
 15 24  1  1  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03476

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C[C@@]1([H])C1=CC2=CC=C(C=C2C=C1)C(N)=N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N2/c21-20(22)17-9-7-14-10-16(8-6-15(14)11-17)19-12-18(19)13-4-2-1-3-5-13/h1-11,18-19H,12H2,(H3,21,22)/t18-,19-/m0/s1

> <INCHI_KEY>
NQRIWXVAIWPBEM-OALUTQOASA-N

> <FORMULA>
C20H18N2

> <MOLECULAR_WEIGHT>
286.3703

> <EXACT_MASS>
286.146998586

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999517050218302

> <JCHEM_AVERAGE_POLARIZABILITY>
33.817276746764215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(1R,2R)-2-phenylcyclopropyl]naphthalene-2-carboximidamide

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.0852973640000005

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.31607694539046

> <JCHEM_POLAR_SURFACE_AREA>
49.870000000000005

> <JCHEM_REFRACTIVITY>
101.2129

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03476

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00296

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trans-6-(2-Phenylcyclopropyl)-Naphthalene-2-Carboxamidine

$$$$