Mrv1572004221606322D          

 24 28  0  0  1  0            999 V2000
    4.3897    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    1.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    1.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298    0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857   -0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    0.9683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4502    0.1783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1818    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374    2.4595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0446    1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    2.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    2.2958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1664    1.4557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9091   -0.4092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    3.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    3.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    0.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -0.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    2.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    3.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  8  2  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  1  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 12 19  1  6  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
  9 21  1  1  0  0  0
 10 22  1  1  0  0  0
 12 23  1  1  0  0  0
 15 24  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM020231

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10-,12-,15-,16-/m0/s1

> <INCHI_KEY>
ONBWJWYUHXVEJS-WYCAWQEYSA-N

> <FORMULA>
C16H17NO3

> <MOLECULAR_WEIGHT>
271.316

> <EXACT_MASS>
271.120843411

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
0.0

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5S,13R,14S,17R)-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraene-10,14-diol

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.26351152929242355

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.783197012081619

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.472726017083641

> <JCHEM_PKA_STRONGEST_BASIC>
9.774372786188048

> <JCHEM_POLAR_SURFACE_AREA>
61.72

> <JCHEM_REFRACTIVITY>
74.82770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5S,13R,14S,17R)-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraene-10,14-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Normorphine

> <CAS>
466-97-7

$$$$