Mrv0541 06191310562D          

 21 25  0  0  0  0            999 V2000
    5.3625   -5.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -4.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6480   -3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -3.3825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770   -3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909   -2.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3704   -2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349   -3.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602   -3.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5886   -2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8040   -2.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402   -1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197   -1.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348   -1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -1.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -5.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4747   -3.4978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4747   -4.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -2.6680    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  8  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  6  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00313

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CC[C@]23C4OC5=C(O)C=CC(CC1C2C=C[C@@H]4O)=C35

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10?,11?,13-,16?,17-/m0/s1

> <INCHI_KEY>
BQJCRHHNABKAKU-PKBQDISRSA-N

> <FORMULA>
C17H19NO3

> <MOLECULAR_WEIGHT>
285.3377

> <EXACT_MASS>
285.136493479

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9921065862958437

> <JCHEM_AVERAGE_POLARIZABILITY>
29.95372538835068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,14S)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraene-10,14-diol

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.8952108197005764

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.783109642505979

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.25560977784481

> <JCHEM_PKA_STRONGEST_BASIC>
9.121584985349962

> <JCHEM_POLAR_SURFACE_AREA>
52.93

> <JCHEM_REFRACTIVITY>
80.1224

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00313

> <NAME>
morphine

$$$$