Mrv1652306131722002D          

 34 39  0  0  1  0            999 V2000
    4.1636   -2.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050   -2.4572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680   -3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217   -3.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079   -4.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405   -4.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7868   -4.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006   -3.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810   -2.7882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -2.0617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7837   -1.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -1.3942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431   -0.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    2.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    0.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    2.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -4.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -4.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -5.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769   -5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -4.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   -4.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  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
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06435

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=CC=CC=C2C(=N[C@H](NC(=O)C2=CC3=CC=CC4=C3N2CCC4)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H24N4O2/c1-31-22-15-6-5-14-21(22)24(18-9-3-2-4-10-18)29-26(28(31)34)30-27(33)23-17-20-12-7-11-19-13-8-16-32(23)25(19)20/h2-7,9-12,14-15,17,26H,8,13,16H2,1H3,(H,30,33)/t26-/m1/s1

> <INCHI_KEY>
CZPILLBHPRAPCB-AREMUKBSSA-N

> <FORMULA>
C28H24N4O2

> <MOLECULAR_WEIGHT>
448.526

> <EXACT_MASS>
448.189926029

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
49.830317873818004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.476337802333334

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.746937001411734

> <JCHEM_PKA_STRONGEST_BASIC>
0.9648753985210369

> <JCHEM_POLAR_SURFACE_AREA>
66.7

> <JCHEM_REFRACTIVITY>
131.74859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06435

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tarazepide

> <SYNONYMS>
Tarazepide

$$$$