934
  Mrv0541 02231215072D          

 21 24  0  0  0  0            999 V2000
    5.3052   -1.8593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950    0.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205    2.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0461    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2511    0.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6204   -0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217   -0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0446    1.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6324    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002   -2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2934

> <DATABASE_NAME>
t3db

> <SMILES>
CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3

> <INCHI_KEY>
QSLMDECMDJKHMQ-UHFFFAOYSA-N

> <FORMULA>
C20H23N

> <MOLECULAR_WEIGHT>
277.4033

> <EXACT_MASS>
277.183049741

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.57280054214088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl(3-{tetracyclo[6.6.2.0²,⁷.0⁹,¹⁴]hexadeca-2,4,6,9,11,13-hexaen-1-yl}propyl)amine

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
4.372104774333334

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.542802753774973

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
99.30170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maprotiline

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2934

> <NAME>
Maprotiline

> <CAS>
10262-69-8

> <SYNONYMS>
BA-34276; Deprilept; Ludiomil; Maprotilina; Maprotilinum; Maprotylina; Psymion

> <TYPES>
Organic Compound; Amine; Drug; Adrenergic Uptake Inhibitor; Antidepressant; Antidepressant, Second-Generation; Metabolite; Synthetic Compound; Antidepressive Agent; Antidepressive Agent, Second-Generation

$$$$