22308
  -OEChem-10051719373D

 57 58  0     1  0  0  0  0  0999 V2000
    1.2281    0.4888    1.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.0912    3.9414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614   -1.9079   -0.3010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353   -0.1023   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -1.0140   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658   -0.4246    1.2191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5653   -0.9259    0.1326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4932    1.3788   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2653   -0.4298   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -1.8662    1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854    0.4698    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    1.7925   -1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842    0.2874   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    2.1555    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   -1.4120   -2.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -2.2373    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547   -1.8275    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9975   -3.2560   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904    3.1155   -1.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481   -0.0055   -1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833    3.4786    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620   -1.7050   -2.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    0.3293    3.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    3.9586   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370   -1.0017   -2.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200    0.7519    3.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424   -0.8533   -1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089   -2.0425   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -0.2620    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -1.1216    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613   -2.5842    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -2.0235    2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142    1.1674    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971    0.8401   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209    0.5359    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.1493   -2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    1.1059   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419    1.8633    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159   -1.9778   -2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   -2.7012   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -3.0731    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -1.4845    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3846   -2.7156    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5230   -1.7674    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125   -1.0015    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7834   -4.0070   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -3.4330   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -3.4835    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    3.4893   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598    0.5509   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    4.1312    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533   -2.4774   -3.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4422   -1.2272   -3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6101    0.1148    2.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523    1.8003    3.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2 23  2  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB01555

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m1/s1

> <INCHI_KEY>
XBMIVRRWGCYBTQ-XMSQKQJNSA-N

> <FORMULA>
C23H31NO2

> <MOLECULAR_WEIGHT>
353.4977

> <EXACT_MASS>
353.235479241

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.998651272573234

> <JCHEM_AVERAGE_POLARIZABILITY>
40.8240827881924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,6R)-6-(dimethylamino)-4,4-diphenylheptan-3-yl acetate

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.884769339999999

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.869489670661055

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
117.85760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$