3797
  -OEChem-10112215293D

 50 52  0     1  0  0  0  0  0999 V2000
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    2.7739    1.3390    0.1337 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.3993    2.7172   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941    0.4022   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098    1.0418   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872    0.7296    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921    2.9253   -1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    3.6784    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578   -0.3482   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -0.2154   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -0.0203   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522   -0.5525    1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704   -1.4055   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674   -0.8763   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180   -0.7013   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445    1.0199    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804    0.3565    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815    1.2083    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6677   -1.8403    1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857   -2.6932   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3843   -2.9105    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167   -1.5535   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1311    0.5313    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7538   -1.3650   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1102   -0.3245    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    2.9855    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -0.6057   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103    0.3236   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    1.7224    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.1189   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625    0.6842    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653    1.7149   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379    3.9442   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3805    2.8691   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042    2.2691   -2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    3.4201    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    4.6939    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436    3.7398    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4761    0.2731    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -1.2518   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -1.6912   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187    1.7096    1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0378    2.0276    1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2112   -2.0096    2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679   -3.5261   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082   -3.9131    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1614   -2.3735   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4326    1.3378    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5166   -2.0311   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1513   -0.1784    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  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  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
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 25 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17064

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JSASWRWALCMOQP-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(C)N(CCC(=O)C1=CC2=C(C=CC=C2)C=C1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25NO/c1-18(2)24(17-19-8-4-3-5-9-19)15-14-23(25)22-13-12-20-10-6-7-11-21(20)16-22/h3-13,16,18H,14-15,17H2,1-2H3

> <INCHI_KEY>
JSASWRWALCMOQP-UHFFFAOYSA-N

> <FORMULA>
C23H25NO

> <MOLECULAR_WEIGHT>
331.459

> <EXACT_MASS>
331.193614429

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9837848786616696

> <JCHEM_AVERAGE_POLARIZABILITY>
39.006780193765806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[benzyl(propan-2-yl)amino]-1-(naphthalen-2-yl)propan-1-one

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
5.146737412666665

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.15752052642026

> <JCHEM_PKA_STRONGEST_BASIC>
8.78297991390526

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
104.81940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
1

$$$$