Mrv1718005071818422D          

 26 30  0  0  0  0            999 V2000
    0.2388   -0.6527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5292   -0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    0.0020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9477   -1.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -1.3912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1008   -1.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388    0.7061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9428   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    1.2821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028   -0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647   -1.3912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7552   -1.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687   -0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942    2.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    2.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130   -2.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881   -2.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    1.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -2.5131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    1.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10 16  1  0  0  0  0
 11  7  1  0  0  0  0
  1 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
 15  4  2  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 18 17  2  0  0  0  0
 19 21  1  0  0  0  0
 20 19  2  0  0  0  0
 21 10  1  0  0  0  0
 22 15  1  0  0  0  0
 14 23  1  6  0  0  0
  7 24  1  6  0  0  0
  4  6  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  2  0  0  0  0
  8 11  1  0  0  0  0
 15 18  1  0  0  0  0
  5 25  1  1  0  0  0
  3 26  1  1  0  0  0
M  END
> <DATABASE_ID>
DB11490

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13+,15-,18-,19-/m0/s1

> <INCHI_KEY>
UIQMVEYFGZJHCZ-SSTWWWIQSA-N

> <FORMULA>
C19H21NO3

> <MOLECULAR_WEIGHT>
311.381

> <EXACT_MASS>
311.15214354

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.29892781864536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-4-(prop-2-en-1-yl)-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>
1.55

> <JCHEM_LOGP>
1.675260432701913

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.783094950352542

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.204004409255173

> <JCHEM_PKA_STRONGEST_BASIC>
8.805023536658458

> <JCHEM_POLAR_SURFACE_AREA>
52.93000000000001

> <JCHEM_REFRACTIVITY>
89.28510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,14S,17R)-4-(prop-2-en-1-yl)-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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11490

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Nalorphine

> <SYNONYMS>
Nalorfina; Nalorphine; Nalorphinum

> <SALTS>
Nalorphine hydrochloride

$$$$