Mrv0541 09011310142D          

 27 31  0  0  0  0            999 V2000
    2.6869    0.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -2.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    2.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374   -3.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6664   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3808   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2374   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4285    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374   -1.6501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6664   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6862   -1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -2.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -3.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -1.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187   -1.0645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708   -1.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
 15  2  1  6  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  1  0  0  0
  8 12  1  0  0  0  0
  8 26  1  6  0  0  0
  9 15  1  0  0  0  0
  9 27  1  1  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01172

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1

> <INCHI_KEY>
JJGYGPZNTOPXGV-SSTWWWIQSA-N

> <FORMULA>
C19H21NO4

> <MOLECULAR_WEIGHT>
327.3743

> <EXACT_MASS>
327.147058165

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9914063897303451

> <JCHEM_AVERAGE_POLARIZABILITY>
33.55459523414812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.307211119507009

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.187710859432622

> <JCHEM_PKA_STRONGEST_BASIC>
9.084027049560142

> <JCHEM_POLAR_SURFACE_AREA>
59.0

> <JCHEM_REFRACTIVITY>
89.27390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01172

> <NAME>
6-Monoacetylmorphine

> <UNII>
M5E47P1ZCH

$$$$