Mrv1909 05201915032D          

 28 32  0  0  1  0            999 V2000
    0.8363    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425    0.9592    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    1.6027    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    2.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451    2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    2.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    0.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -0.9375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6119   -1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -1.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -1.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169   -0.1234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9415   -0.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    1.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1618    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360   -0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -2.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -0.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530   -2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771   -1.9936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755   -2.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15  9  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17  2  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB15241

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N@+]1(CC2CC2)CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1CC1=C3C(O)=C(C=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O4/c1-24(12-13-2-3-13)9-8-21-11-15(25)6-7-22(21,28)17(24)10-14-4-5-16(20(23)27)19(26)18(14)21/h4-5,13,17,28H,2-3,6-12H2,1H3,(H2-,23,26,27)/p+1/t17-,21-,22-,24-/m1/s1

> <INCHI_KEY>
ATCVVCBJNHXIEX-ZAHKBLQYSA-O

> <FORMULA>
C22H29N2O4

> <MOLECULAR_WEIGHT>
385.483

> <EXACT_MASS>
385.212183842

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.47618513615459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9R,10S,17R)-4-carbamoyl-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-17-ium

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-2.6378950544717457

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.53284145722451

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.936309067758417

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8909292606657544

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
116.95339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-03 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>
DB15241

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Methylsamidorphan

> <SYNONYMS>
Methylsamidorphan

$$$$