Mrv1572004221606262D          

 25 28  0  0  1  0            999 V2000
    1.9935   -0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048    0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179    0.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105   -1.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691   -1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -0.5535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0540   -1.3435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7856    0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    0.9377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6484    0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368    0.7740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2297   -0.0661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4870   -1.9310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020    1.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124    1.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270    1.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2806   -0.5224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -2.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    1.1163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209    1.5782    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 22  1  1  0  0  0
 10 23  1  6  0  0  0
 12 24  1  1  0  0  0
 15 25  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM020132

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[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.ClH/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;1H/t9-,10+,12-,15-,16-;/m0./s1

> <INCHI_KEY>
HQNHDHNPDOTERW-VIGPQYPBSA-N

> <FORMULA>
C16H18ClNO3

> <MOLECULAR_WEIGHT>
307.77

> <EXACT_MASS>
307.0975211

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.78296361290933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,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 hydrochloride

> <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>
N-normorphine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Normorphine hydrochloride

> <CAS>
3372-02-9

$$$$