Mrv1909 05201915192D          

 29 31  0  0  0  0            999 V2000
    3.5383   -4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -4.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -3.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -4.6575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -5.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -5.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -6.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -7.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -6.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -5.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -4.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142   -3.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161   -2.6945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785   -1.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732   -0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    0.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304   -0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983   -5.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987   -5.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142   -5.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -5.9387    0.0000 C   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 18 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  ISO  1  29  11
M  END
> <DATABASE_ID>
DB15360

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC2=CC=CC=C2)CC1)C(=O)O[11CH3]

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3/i2-1

> <INCHI_KEY>
YDSDEBIZUNNPOB-JVVVGQRLSA-N

> <FORMULA>
C24H30N2O3

> <MOLECULAR_WEIGHT>
393.515

> <EXACT_MASS>
393.237076652

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.778978657832056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11C)methyl 1-(2-phenylethyl)-4-(N-phenylpropanamido)piperidine-4-carboxylate

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.6675230616666665

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.045435263576643

> <JCHEM_POLAR_SURFACE_AREA>
49.85000000000001

> <JCHEM_REFRACTIVITY>
114.376

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15360

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Carfentanil, C-11

> <SYNONYMS>
11C-CARFENTANIL

$$$$