Mrv0541 02231218152D          

 32 35  0  0  1  0            999 V2000
    1.6500   -1.6941    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0054    1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0020   -1.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7189   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799    0.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1969    0.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    1.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1491    1.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097    0.9029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6635    0.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    0.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249   -0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140   -1.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -1.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3059   -0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4288    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839    1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150   -1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8419    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099    0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2549    0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7329    1.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0229    0.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1319   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5008    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1459    1.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  9  2  1  6  0  0  0
  3 13  2  0  0  0  0
  4 25  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 22  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06212

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)/t24-/m1/s1

> <INCHI_KEY>
GYHCTFXIZSNGJT-XMMPIXPASA-N

> <FORMULA>
C26H25ClN2O3

> <MOLECULAR_WEIGHT>
448.941

> <EXACT_MASS>
448.155370383

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.472891652531923e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
48.160749956801766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl]-3-methylphenyl}-2-methylbenzamide

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
5.350183720333334

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.789744445863516

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.194289076426568

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1183476269127746

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
129.1552

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06212

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tolvaptan

> <PRODUCTS>
Jinarc; Jynarque; Samsca; Tolvaptan; Tolvaptan Accord

$$$$