Mrv1718010261720042D          

 61 63  0  0  1  0            999 V2000
   -5.0013    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -0.5003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847   -0.5003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236   -1.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533   -0.9607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -3.6247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   -3.6247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -1.7378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587   -1.7378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -3.6247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -3.6247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847   -3.6247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -3.6247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004   -0.8531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004   -2.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1056    0.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 47 44  1  0  0  0  0
 14 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
  9 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 54 60  2  0  0  0  0
  4 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01634

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=C(Cl)C([H])=C(C(=O)N([H])[C@@]2([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])OC3=C(O)C([H])=C(F)C([H])=C3[H])C([H])([H])[C@@]2([H])OC([H])([H])[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H29ClFN3O5/c1-31-21-12-17(26)16(24)11-15(21)23(30)27-18-6-8-28(13-22(18)32-2)7-3-9-33-20-5-4-14(25)10-19(20)29/h4-5,10-12,18,22,29H,3,6-9,13,26H2,1-2H3,(H,27,30)/t18-,22+/m0/s1

> <INCHI_KEY>
FNNZAZYOQRBQAC-PGRDOPGGSA-N

> <FORMULA>
C23H29ClFN3O5

> <MOLECULAR_WEIGHT>
481.95

> <EXACT_MASS>
481.1779769

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
48.894347062602975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-5-chloro-N-[(3R,4S)-1-[3-(4-fluoro-2-hydroxyphenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
1.8004294784740804

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.575678616810155

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.028898453617002

> <JCHEM_PKA_STRONGEST_BASIC>
8.070662291352734

> <JCHEM_POLAR_SURFACE_AREA>
106.28000000000002

> <JCHEM_REFRACTIVITY>
124.9158

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-5-chloro-N-[(3R,4S)-1-[3-(4-fluoro-2-hydroxyphenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01634

> <NAME>
4-Fluoro-2- hydroxycisapride

$$$$