85832321
  -OEChem-10261720133D

 55 57  0     1  0  0  0  0  0999 V2000
    3.2941    5.0399   -0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147    0.6704    0.1240 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.6443   -2.7258    0.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463    0.8375    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    0.0873   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    0.2683    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5008   -0.2737   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424   -0.1709    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195   -0.6833    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420   -1.0431   -1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    1.7713    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883   -0.4967    1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042   -0.7045   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004   -2.4695   -1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8096   -0.9207    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7679   -1.0239   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    1.7280    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617    2.9133   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838   -2.1712   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -4.1621    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391    2.8264    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    4.0116   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    3.9682   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751   -4.9035   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543   -2.3729    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634    1.8876    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -0.8271   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389    1.0500    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -0.5817    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132    0.7462   -2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036   -0.7923    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -1.4301    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -0.3350   -1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167   -0.9298   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195   -0.4279    2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5708   -0.7950   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -3.1426   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266   -2.6394   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6487   -1.3613   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7223   -1.1792    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    0.8682    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734    2.9762   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -4.3750    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -4.5586    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914   -2.5421   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008   -1.0863   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002    2.7816    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    4.8951   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -5.9793   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349   -4.6659   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -4.7633   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533   -1.7517    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965   -3.4064    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358   -2.0724    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051    4.8365    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 55  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
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  6  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01810

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])N(C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C1([H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O/c1-3-23(4-2)14-7-15-24(20-10-12-22(25)13-11-20)21-16-18-8-5-6-9-19(18)17-21/h5-6,8-13,21,25H,3-4,7,14-17H2,1-2H3

> <INCHI_KEY>
NDSJVPYEVPNZKX-UHFFFAOYSA-N

> <FORMULA>
C22H30N2O

> <MOLECULAR_WEIGHT>
338.495

> <EXACT_MASS>
338.235813594

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.87298857628788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[3-(diethylamino)propyl](2,3-dihydro-1H-inden-2-yl)amino}phenol

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
4.239313156120855

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.45401119157331

> <JCHEM_PKA_STRONGEST_BASIC>
9.778656881797003

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
107.19660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[3-(diethylamino)propyl](2,3-dihydro-1H-inden-2-yl)amino}phenol

> <JCHEM_VEBER_RULE>
1

$$$$