10100
  -OEChem-10051719203D

 54 55  0     1  0  0  0  0  0999 V2000
    0.0187    0.5523   -1.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712    2.6897   -0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184   -3.5935   -1.0925 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    0.0398    0.2559 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0829   -1.5282    0.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7076    0.7172    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -2.1776   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387    0.3765    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943   -2.2151    1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    0.4667    0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    0.4429   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    0.5945    1.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493    1.9032   -1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683   -4.1329   -2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937   -3.7824   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623    1.3365    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -0.6252    1.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004    0.7478    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255    0.8996    2.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700    2.2773   -2.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189    0.9762    1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140    1.1061   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467   -0.8555    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561    0.0102    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663    3.7740   -2.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531   -1.6715   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718    1.7965    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661    0.3528    2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185   -1.6336   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -2.1074   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -2.2917    1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -3.2364    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881   -1.7098    2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727    0.2647   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    0.5205    2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872   -3.6454   -3.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -5.2087   -2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273   -4.0115   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -3.1159   -2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -3.6606   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707   -4.8126   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863    2.2059   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780   -1.2989    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745    0.8057   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    1.0704    3.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884    1.9447   -2.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    1.7566   -3.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3408    1.2116    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7677    1.7830   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487   -1.7052    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9091   -0.1679    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    4.3221   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032    4.0135   -3.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448    4.1364   -2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 34  1  0  0  0  0
 12 19  2  0  0  0  0
 12 35  1  0  0  0  0
 13 20  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 22  1  0  0  0  0
 16 42  1  0  0  0  0
 17 23  2  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00647

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1

> <INCHI_KEY>
XLMALTXPSGQGBX-GCJKJVERSA-N

> <FORMULA>
C22H29NO2

> <MOLECULAR_WEIGHT>
339.4712

> <EXACT_MASS>
339.219829177

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9969687169831484

> <JCHEM_AVERAGE_POLARIZABILITY>
38.858232426070884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl propanoate

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.902155232666666

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.517055044851146

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
102.88059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$