714
  Mrv0541 02231214572D          

 21 24  0  0  1  0            999 V2000
    3.4218    1.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    0.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927   -0.6228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4927    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067   -1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2135    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8581   -0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8784    0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067    0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1667   -1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940    1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -1.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053    1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949   -0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923   -1.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  1  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2867

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1

> <INCHI_KEY>
VMWNQDUVQKEIOC-CYBMUJFWSA-N

> <FORMULA>
C17H17NO2

> <MOLECULAR_WEIGHT>
267.3224

> <EXACT_MASS>
267.125928793

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.695470918767093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R)-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaene-3,4-diol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.8666352302639715

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.675522487307173

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.576138261328986

> <JCHEM_PKA_STRONGEST_BASIC>
13.248854491119767

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
79.98810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apomorphine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2867

> <NAME>
Apomorphine

> <CAS>
41372-20-7

> <SYNONYMS>
(-)-10,11-Dihydroxyaporphine; (6AR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol; (R)-5,6,6a,7-Tetrahydro-6-methyl-4H-dibenzo[de,g]quinoline-10,11-diol; (−)-10,11-dihydroxyaporphine; Apokyn; Apomorfin; Apomorphin; Apomorphine Hydrochloride Hemihydrate; Apomorphinium Chloride Hemihydrate; Apormorphine; Ixense; L-Apomorphine; R-(-)-Apomorphine; R-(−)-apomorphine; Spontane; Uprima; VR-040; VR-400; VR004

> <TYPES>
Organic Compound; Amine; Drug; Antiparkinson Agent; Antidyskinetic; Dopamine Agonist; Metabolite; Synthetic Compound

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