443879
  -OEChem-10051719283D

 55 56  0     1  0  0  0  0  0999 V2000
   -2.1512    0.7333    2.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549   -0.7006   -0.2129 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564   -0.0340    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -0.3895    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    0.0243    0.0233 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4423   -2.1536   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442   -0.3201   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -0.5516    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    1.5301   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -2.6383    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130   -2.8210   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   -0.7155    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191    1.1806   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -1.4565   -0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -0.1591    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5527    1.9893   -1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851    2.3799    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -1.9918   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417   -0.6944    1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2717   -1.6108    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    3.3657   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    3.7564    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153    4.2493   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766   -2.9719   -1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -0.2331    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    1.0505    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    0.0734    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516   -1.4557    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355   -0.4123   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983   -2.4628    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257   -0.7768   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -3.5527    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2289   -3.0739    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -2.0789    2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -2.3577   -2.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -3.8730   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005   -2.8302   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6919   -0.0264    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871   -0.5484    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -1.6595    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    1.5055   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880    1.4291   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403    1.7864    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -1.7572   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    1.3090   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221    2.0587    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188   -0.4070    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751   -2.0222    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386    3.7495   -2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01036

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1

> <INCHI_KEY>
OOGJQPCLVADCPB-HXUWFJFHSA-N

> <FORMULA>
C22H31NO

> <MOLECULAR_WEIGHT>
325.4876

> <EXACT_MASS>
325.240564619

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996590770210394

> <JCHEM_AVERAGE_POLARIZABILITY>
39.293409457390865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.1164088838636275

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.279249529049775

> <JCHEM_PKA_STRONGEST_BASIC>
11.014840503542468

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
103.95720000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$