5502
  Mrv0541 02241214212D          

 28 30  0  0  1  0            999 V2000
    2.3920   -1.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144   -2.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0479   -0.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8019   -1.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    1.8496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4054    1.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    1.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    1.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560   -0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041    2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754   -0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668   -0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439   -0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799   -0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346   -2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708    0.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6790   -2.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 25  1  0  0  0  0
  2 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4572

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1C2=CC(OC)=C(OC)C=C2C(=NN=C1C)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3

> <INCHI_KEY>
RUJBDQSFYCKFAA-UHFFFAOYSA-N

> <FORMULA>
C22H26N2O4

> <MOLECULAR_WEIGHT>
382.4528

> <EXACT_MASS>
382.18925733

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.14405698268847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.8256045320000003

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2382082211651433

> <JCHEM_POLAR_SURFACE_AREA>
61.64

> <JCHEM_REFRACTIVITY>
109.03469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
seriel

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4572

> <NAME>
Tofisopam

> <CAS>
22345-47-7

> <SYNONYMS>
Emandaxin; Grandaxin; Tofizopam

> <TYPES>
Organic Compound; Amine; Ether; Drug; Benzodiazepine; Synthetic Compound; Antidepressive Agent

$$$$