162697
  -OEChem-10261720133D

 48 50  0     1  0  0  0  0  0999 V2000
    0.4154   -0.2374   -0.8010 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1552   -0.2758    0.4936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -1.5509   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -1.8496    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -1.5743   -1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593   -1.3690    0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332   -1.2139   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -0.1402   -1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832    0.9078   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898   -0.2465   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793   -1.1291    1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -0.8160   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385   -0.1510   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919   -0.7159    1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6674   -0.5606    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324    1.3526    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0438    1.6286   -1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    2.4964    1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    2.7724   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391   -0.1972    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830    3.2063    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770   -0.3367    1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061   -2.3142   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194   -1.3811    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.9326    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714   -2.5944   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473   -0.9086   -2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    0.8099   -1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -0.9282   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -1.1971    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022    0.5491    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -1.2577    2.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087   -0.7043   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4261   -0.9507   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883    0.8091   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545   -0.5171    2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6935   -0.2431    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    0.8286    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0840    1.3228   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677    0.4603    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814    2.8365    2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    3.3280   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7311    0.7610   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7549   -0.9986   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241    4.0978    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5182   -0.2872    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3332   -1.2955    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3203    0.4656    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
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  7 12  2  0  0  0  0
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  8 28  1  0  0  0  0
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  9 17  1  0  0  0  0
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 22 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01811

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N(C1=C([H])C([H])=C([H])C([H])=C1[H])C1([H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2/c1-2-21-13-8-14-22(19-11-4-3-5-12-19)20-15-17-9-6-7-10-18(17)16-20/h3-7,9-12,20-21H,2,8,13-16H2,1H3

> <INCHI_KEY>
JVKNBCGVGGFZLV-UHFFFAOYSA-N

> <FORMULA>
C20H26N2

> <MOLECULAR_WEIGHT>
294.442

> <EXACT_MASS>
294.209598845

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.14454812711677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-(ethylamino)propyl]-N-phenyl-2,3-dihydro-1H-inden-2-amine

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.2464438520000005

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.299083867979805

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
95.17240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-(ethylamino)propyl]-N-phenyl-2,3-dihydro-1H-inden-2-amine

> <JCHEM_VEBER_RULE>
1

$$$$