Mrv1652310201623242D          

 39 42  0  0  1  0            999 V2000
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    6.9682   -1.1162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7878   -1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1156   -0.2645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352   -0.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4269   -0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991   -1.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2464   -0.7376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7382   -1.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4104   -2.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9021   -2.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5908   -2.2518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2630   -3.0088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4434   -3.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517   -2.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1156   -3.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960   -3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8043   -3.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848   -3.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4930   -2.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735   -2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817   -2.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6404   -1.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7547   -3.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4269   -4.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186   -5.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5908   -5.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7712   -5.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2795   -5.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6073   -4.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4434   -6.6996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2630    0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1683    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9254    1.0790    0.0000 C   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
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  2 26  1  0  0  0  0
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 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>
DB12128

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/t19-,20-,25-,27+/m1/s1

> <INCHI_KEY>
WGYPAJVJMXQXTR-ABNZCKJZSA-N

> <FORMULA>
C30H39FN4O4

> <MOLECULAR_WEIGHT>
538.664

> <EXACT_MASS>
538.295533915

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
58.53469825213986

> <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

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12128

> <SECONDARY_ACCESSION_NUMBERS>
DB05657

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ulimorelin

> <SYNONYMS>
Ulimorelin

> <SALTS>
Ulimorelin Hydrochloride

$$$$