295
  Mrv0541 02231214352D          

 24 28  0  0  1  0            999 V2000
    1.9356    0.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -2.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    2.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9151   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6296   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4861   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6773    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -1.6501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9151   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350   -1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -1.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -1.0645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -1.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
 14  2  1  6  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  1  0  0  0
  7 11  1  0  0  0  0
  7 23  1  6  0  0  0
  8 14  1  0  0  0  0
  8 24  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2740

> <DATABASE_NAME>
t3db

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

> <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-KBQPJGBKSA-N

> <FORMULA>
C17H19NO3

> <MOLECULAR_WEIGHT>
285.3377

> <EXACT_MASS>
285.136493479

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.951034386845045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-4-methyl-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>
0.99

> <JCHEM_LOGP>
0.8952108197005931

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.78310964250598

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.25560977784915

> <JCHEM_PKA_STRONGEST_BASIC>
9.1215849853492

> <JCHEM_POLAR_SURFACE_AREA>
52.93

> <JCHEM_REFRACTIVITY>
80.12240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
morph

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2740

> <NAME>
Morphine

> <CAS>
57-27-2

> <SYNONYMS>
(-)-Morphine; (5alpha,6alpha)-17-Methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol; (5alpha,6alpha)-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol; (5R,6S,9R,13S,14R)-4,5-Epoxy-N-methyl-7-morphinen-3,6-diol; (7R,7AS,12bs)-3-methyl-2,3,4,4a,7,7a-hexahydro-1H-4,12-methano[1]benzofuro[3,2-e]isoquinoline-7,9-diol; (−)-morphine; Avinza; D-(-)-Morphine; Duramorph; Kadian; Kapanol; Morfina; Morphia; Morphin; Morphina; Morphine Sulfate; Morphinum; Morphium; MS Contin; MSIR; Oramorph; Roxanol

> <TYPES>
Organic Compound; Amine; Ether; Drug; Analgesic; Analgesic, Opioid; Narcotic; Opiate Agonist; Metabolite; Synthetic Compound

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