344
  Mrv0541 02231214372D          

 20 22  0  0  0  0            999 V2000
    2.5989   -1.7283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706    1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542    1.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007    1.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2142    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4054    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2759

> <DATABASE_NAME>
t3db

> <SMILES>
CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3

> <INCHI_KEY>
BWPIARFWQZKAIA-UHFFFAOYSA-N

> <FORMULA>
C19H21N

> <MOLECULAR_WEIGHT>
263.3767

> <EXACT_MASS>
263.167399677

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.60441131093086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl(3-{tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}propyl)amine

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.496811469000001

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.54323028083324

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
87.30340000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
protriptyline

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2759

> <NAME>
Protriptyline

> <CAS>
438-60-8

> <SYNONYMS>
3-(5H-Dibenzo[a,D]cyclohepten-5-yl)-N-methyl-1-propanamine; 3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-1-amine; 5-(3-Methylaminopropyl)-5H-dibenzo[a,D]cycloheptene; 7-(3-Methylaminopropyl)-1,2:5,6-dibenzocycloheptatriene; Amimetilina; N-Methyl-5H-dibenzo[a,D]cycloheptene-5-propanamine; N-Methyl-5H-dibenzo[a,D]cycloheptene-5-propylamine; Protriptilina; Protriptylin; Protriptyline Hydrochloride; Protriptylinum; Protryptyline; Triptil; Vivactil

> <TYPES>
Organic Compound; Amine; Drug; Adrenergic Uptake Inhibitor; Antidepressive Agent, Tricyclic; Antidepressant; Norepinephrine Reuptake Inhibitor; Metabolite; Synthetic Compound

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