Mrv0541 08291401022D          

 29 34  0  0  1  0            999 V2000
    1.2345    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205    1.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112    0.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0177    0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    1.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740   -0.5149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3845    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314    0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -0.2570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6516    0.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5356    0.7341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3591    1.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    1.0570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5613    0.7448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0573    1.9841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273    0.6663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254    2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241   -1.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -0.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -0.6313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647   -0.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -0.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300    1.5048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
 19  3  1  1  0  0  0
 19 10  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 20 15  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  1  0  0  0
 21 14  1  0  0  0  0
 21 18  2  0  0  0  0
 22  2  1  0  0  0  0
 22 10  1  0  0  0  0
 22 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24  9  1  0  0  0  0
 24 15  1  0  0  0  0
 11 25  1  1  0  0  0
 26 13  1  0  0  0  0
 15 27  1  1  0  0  0
 16 28  1  6  0  0  0
 17 29  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4071

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12CO[C@]3([H])CC1([H])[C@@]1(CN(C)[C@@]2([H])[C@]1([H])[C@@]31C(O)=NC2=CC=CC=C12)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13?,15+,16+,17-,19-,20-/m0/s1

> <INCHI_KEY>
NFYYATWFXNPTRM-ICFOCEFXSA-N

> <FORMULA>
C20H22N2O2

> <MOLECULAR_WEIGHT>
322.4009

> <EXACT_MASS>
322.168127958

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.654657962418995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2'S,3S,5'S,6'S,8'R,11'S)-2'-ethenyl-4'-methyl-9'-oxa-4'-azaspiro[indole-3,7'-tetracyclo[6.3.1.0²,⁶.0⁵,¹¹]dodecane]-2-ol

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
-0.5861531193163414

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.880663333632059

> <JCHEM_PKA_STRONGEST_BASIC>
10.207084079049931

> <JCHEM_POLAR_SURFACE_AREA>
45.06

> <JCHEM_REFRACTIVITY>
93.51970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2'S,3S,5'S,6'S,8'R,11'S)-2'-ethenyl-4'-methyl-9'-oxa-4'-azaspiro[indole-3,7'-tetracyclo[6.3.1.0²,⁶.0⁵,¹¹]dodecane]-2-ol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4071

> <NAME>
Gelsemine

> <CAS>
509-15-9

> <TYPES>
Organic Compound; Amine; Ether; Plant Toxin; Natural Compound

$$$$