Mrv0541 07091309112D          

 21 23  0  0  0  0            999 V2000
    0.7477    3.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796    0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701    1.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790    1.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229    4.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182    4.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    3.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056    3.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949    3.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901    3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2113    4.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584    1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    3.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    2.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201    2.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160    4.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 12  4  1  0  0  0  0
 14  5  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16  9  2  0  0  0  0
 16 13  1  0  0  0  0
 17  6  2  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 18 15  1  0  0  0  0
 19  1  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00314

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCCCN1C2=CC=CC=C2CCC2=CC(O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O/c1-19-11-4-12-20-17-6-3-2-5-14(17)7-8-15-13-16(21)9-10-18(15)20/h2-3,5-6,9-10,13,19,21H,4,7-8,11-12H2,1H3

> <INCHI_KEY>
NVJBOLMRGMDGLD-UHFFFAOYSA-N

> <FORMULA>
C18H22N2O

> <MOLECULAR_WEIGHT>
282.3801

> <EXACT_MASS>
282.173213336

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9984289394532314

> <JCHEM_AVERAGE_POLARIZABILITY>
33.134301710886156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(methylamino)propyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-6-ol

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.1727825021278004

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.63023927374527

> <JCHEM_PKA_STRONGEST_BASIC>
9.89665840826838

> <JCHEM_POLAR_SURFACE_AREA>
35.5

> <JCHEM_REFRACTIVITY>
87.2918

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00314

> <NAME>
2-hydroxydesipramine

> <UNII>
VO1Y07E90C

$$$$