Mrv1652301121721432D          

 41 42  0  0  1  0            999 V2000
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   -1.3006    1.2379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4811    1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533    2.0896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    2.1842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1580    1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302    0.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776    1.6164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693    0.9540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1415    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332   -0.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219    0.1023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -0.6548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1746   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -0.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533   -1.5065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728   -1.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -0.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841   -1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954   -0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0871    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397    1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480    0.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285    0.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859   -1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580   -2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -2.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024   -3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107   -2.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -2.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746   -4.3455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889    1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    2.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    2.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    3.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6460    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9955    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
 13 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
  9 35  1  6  0  0  0
  8 36  1  0  0  0  0
  5 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002140

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC2=CC=C(F)C=C2)C(=O)NCCCC2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H39FN4O4.ClH.H2O/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19;;/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36);1H;1H2/t19-,20-,25-,27+;;/m1../s1

> <INCHI_KEY>
ZWIXEQBDJMFCMN-DHHNQDMHSA-N

> <FORMULA>
C30H42ClFN4O5

> <MOLECULAR_WEIGHT>
593.14

> <EXACT_MASS>
592.2827763

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
58.420035396491166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,8R,11R)-5-cyclopropyl-11-[(4-fluorophenyl)methyl]-2,7,8-trimethyl-3,4,5,6,7,8,9,10,11,12,13,14,15,16-tetradecahydro-2H-1,4,7,10,13-benzoxatetrazacyclooctadecine-6,9,12-trione hydrate hydrochloride

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.1891200276666667

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.02220922027028

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.144033049696171

> <JCHEM_PKA_STRONGEST_BASIC>
6.270874141497784

> <JCHEM_POLAR_SURFACE_AREA>
99.77000000000001

> <JCHEM_REFRACTIVITY>
146.39270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,8R,11R)-5-cyclopropyl-11-[(4-fluorophenyl)methyl]-2,7,8-trimethyl-3,4,5,8,10,11,13,14,15,16-decahydro-2H-1,4,7,10,13-benzoxatetrazacyclooctadecine-6,9,12-trione hydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002140

> <NAME>
Ulimorelin Hydrochloride

> <DRUG_DRUGBANK_ID>
DB12128

> <DRUG_NAME>
Ulimorelin

> <CAS_NUMBER>
951326-02-6

> <UNII>
662MCS79XH

$$$$