Mrv0541 06301311542D          

 32 37  0  0  0  0            999 V2000
    2.0466   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979    1.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    6.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907    5.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    4.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    6.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    5.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937    3.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627    0.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    0.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504    0.9670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4480    0.1773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1358    2.4576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1790    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    1.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    2.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    2.2939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1644    1.4542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9072   -0.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084    5.2807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822    3.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    6.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952    3.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210    2.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.2588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857   -0.5751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    3.0978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  2  2  0  0  0  0
  7  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 15  2  1  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20 15  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 18  1  0  0  0  0
 23  6  1  0  0  0  0
 23 16  1  0  0  0  0
 23 20  1  1  0  0  0
 23 22  1  0  0  0  0
 24  1  1  0  0  0  0
 24  7  1  0  0  0  0
 24 17  1  0  0  0  0
 25  8  1  0  0  0  0
 25  9  1  0  0  0  0
 25 10  1  0  0  0  0
 18 26  1  6  0  0  0
 27 11  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 28 19  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
 16 30  1  1  0  0  0
 17 31  1  6  0  0  0
 22 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DB09209

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3=C(OCCN4CCOCC4)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/t16-,17+,18-,22-,23-/m0/s1

> <INCHI_KEY>
GPFAJKDEDBRFOS-FKQDBXSBSA-N

> <FORMULA>
C23H30N2O4

> <MOLECULAR_WEIGHT>
398.4953

> <EXACT_MASS>
398.220557458

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1668833297544863

> <JCHEM_AVERAGE_POLARIZABILITY>
43.75949453006663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-4-methyl-10-[2-(morpholin-4-yl)ethoxy]-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-ol

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.1430953536666657

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.782739243212264

> <JCHEM_PKA_STRONGEST_BASIC>
9.190902538762007

> <JCHEM_POLAR_SURFACE_AREA>
54.400000000000006

> <JCHEM_REFRACTIVITY>
111.6983

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09209

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Pholcodine

> <SYNONYMS>
folcodina; Pholcodine

$$$$