51397022
  -OEChem-10051720493D

 63 65  0     1  0  0  0  0  0999 V2000
    2.4426    0.1104    2.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6717    0.8204   -2.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    3.7877   -0.6331 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3768    4.2402    0.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692   -1.4867    0.7716 N   0  3  1  0  0  0  0  0  0  0  0  0
    1.9430    1.2542    0.6987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -1.3272   -0.0188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8831   -0.7101   -0.8823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5538   -1.4600   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549   -1.4435    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -2.1498    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   -2.1072    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -2.7097   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2809   -0.4741   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751    0.7983   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130   -1.1437    0.5717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9109   -0.2204   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977    0.0652    1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000   -1.8175    0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    0.1211    1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0580    0.5723   -1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9446    0.8581    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216   -1.1216   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5750    1.1115   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795   -1.5047   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5061   -0.0965    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085    2.5554    1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221   -0.8625   -2.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487    0.5455   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6064    0.1627   -1.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    3.6322    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -0.8143   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -0.5141    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -0.9632   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210   -2.4981   -1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -0.4515    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881   -1.9852    2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -3.2059    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806   -2.0757    2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -3.0401    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774   -2.3536    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425   -3.4406   -0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223   -2.6851   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3103   -3.1171   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013    1.0390    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    1.3840   -0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    1.1589   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490   -0.8567   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210   -0.6222   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196   -2.8605    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728   -1.8668    1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901   -0.0912    2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3506    1.2755    1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4683    1.7301   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942    1.1776   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -2.3001   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    0.2110    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557    2.8045    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    2.4865    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4477    1.3851   -2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447   -1.1602   -3.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0594    1.3437   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400    0.6629   -2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 21  1  0  0  0  0
  2 60  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 33  1  0  0  0  0
  6 20  1  0  0  0  0
  6 27  1  0  0  0  0
  6 55  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 32  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 48  1  0  0  0  0
 17 21  1  0  0  0  0
 17 49  1  0  0  0  0
 18 22  2  0  0  0  0
 18 52  1  0  0  0  0
 19 23  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 54  1  0  0  0  0
 25 28  1  0  0  0  0
 25 56  1  0  0  0  0
 26 29  2  0  0  0  0
 26 57  1  0  0  0  0
 27 31  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 30  2  0  0  0  0
 28 61  1  0  0  0  0
 29 30  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <DATABASE_ID>
DB06274

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(O)=O)CC[C@@]1(C)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1

> <INCHI_KEY>
UPNUIXSCZBYVBB-JVFUWBCBSA-N

> <FORMULA>
C25H32N2O4

> <MOLECULAR_WEIGHT>
424.5326

> <EXACT_MASS>
424.236207522

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001435056459349493

> <JCHEM_AVERAGE_POLARIZABILITY>
46.76843568359632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamido]acetic acid

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
0.8221535917533872

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.747830001390978

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.709386630116167

> <JCHEM_PKA_STRONGEST_BASIC>
10.664563055671648

> <JCHEM_POLAR_SURFACE_AREA>
89.86999999999999

> <JCHEM_REFRACTIVITY>
120.55930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$