AUP
  Mrv0541 02241213242D          

 27 31  0  0  0  0            999 V2000
    0.9733   -0.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    0.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    0.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022   -0.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -0.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963   -0.0789    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    1.5447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762    2.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    2.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857    1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663    1.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -0.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588   -0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -1.7025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663   -1.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   -2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -3.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282   -2.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07393

> <DATABASE_NAME>
drugbank

> <SMILES>
C1CCC2=C(P(C(=C2C1)C1=NC=CC=C1)C1=CC=CC=C1)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H21N2P/c1-2-10-18(11-3-1)27-23(21-14-6-8-16-25-21)19-12-4-5-13-20(19)24(27)22-15-7-9-17-26-22/h1-3,6-11,14-17H,4-5,12-13H2

> <INCHI_KEY>
GSKNNHAAFLPYHG-UHFFFAOYSA-N

> <FORMULA>
C24H21N2P

> <MOLECULAR_WEIGHT>
368.4107

> <EXACT_MASS>
368.144235194

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0014935758904025308

> <JCHEM_AVERAGE_POLARIZABILITY>
40.48086208050127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-phenyl-3-(pyridin-2-yl)-4,5,6,7-tetrahydro-2H-isophosphindol-1-yl]pyridine

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
5.1564

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.080176103995188

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
110.34730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07393

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHOSPHINDOL-1-YL)PYRIDINE

$$$$