Mrv0541 02231215582D          

 37 42  0  0  0  0            999 V2000
    7.7825   -1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9755   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7206   -2.4814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235   -1.0837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165   -1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784   -0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    3.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239    3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239    4.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    5.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    4.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    3.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    6.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239    6.4605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    6.4605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 11 16  1  0  0  0  0
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 19 20  2  0  0  0  0
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 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 31  2  0  0  0  0
 17 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 34 35  2  0  0  0  0
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 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02112

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=N)N1CCC(CC1)OC1=CC=C2C(=C1)N(CC1=CC=C3C=CC(=CC3=C1)C(N)=N)C1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H31N5O/c1-20(32)35-14-12-25(13-15-35)37-26-10-11-28-27-4-2-3-5-29(27)36(30(28)18-26)19-21-6-7-22-8-9-23(31(33)34)17-24(22)16-21/h2-11,16-18,25,32H,12-15,19H2,1H3,(H3,33,34)

> <INCHI_KEY>
DZLGSWPXZYDHBD-UHFFFAOYSA-N

> <FORMULA>
C31H31N5O

> <MOLECULAR_WEIGHT>
489.6107

> <EXACT_MASS>
489.252860639

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9999432014274992

> <JCHEM_AVERAGE_POLARIZABILITY>
56.47989123967489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-({2-[(1-ethanimidoylpiperidin-4-yl)oxy]-9H-carbazol-9-yl}methyl)naphthalene-2-carboximidamide

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.207070815666666

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.450704445711992

> <JCHEM_POLAR_SURFACE_AREA>
91.12

> <JCHEM_REFRACTIVITY>
170.15969999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02112

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00320

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Zk-806450

$$$$