Mrv0541 08291401082D          

 29 33  0  0  1  0            999 V2000
   -1.7671    0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959    3.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9734   -0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902    0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581   -0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917    0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402   -0.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187    0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182   -1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082   -0.5257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6963   -0.3245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8596    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252    0.1215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7001    0.6277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3764    0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   -0.3349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1285    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    0.5746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0782    0.8797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246    1.6151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    1.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174    2.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -0.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    0.0024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292    0.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    1.4506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026   -0.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  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  8  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  2  0  0  0  0
 14  3  1  1  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16  7  2  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  1  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 18  2  0  0  0  0
 23  2  1  0  0  0  0
 23 21  1  0  0  0  0
 24 10  1  0  0  0  0
 24 17  1  0  0  0  0
 11 25  1  6  0  0  0
 12 26  1  6  0  0  0
 14 27  1  6  0  0  0
 15 28  1  6  0  0  0
 17 29  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM003060

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CC)N[C@@]2([H])C[C@@]3(C(=O)N(OC)C4=CC=CC=C34)[C@@]3([H])C[C@]1([H])[C@]2([H])CO3

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,14-15,17,20H,3,8-10H2,1-2H3/t11-,12+,14-,15+,17-,19+/m1/s1

> <INCHI_KEY>
LDBVYQSHIPCQPT-CTSQFDBHSA-N

> <FORMULA>
C19H24N2O3

> <MOLECULAR_WEIGHT>
328.4055

> <EXACT_MASS>
328.178692644

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.44023745398286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'R,3S,4'S,6'R,7'R,8'S)-6'-ethyl-1-methoxy-1,2-dihydro-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0⁴,⁸]undecane]-2-one

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.7264607329999997

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.285165016826625

> <JCHEM_POLAR_SURFACE_AREA>
50.80000000000001

> <JCHEM_REFRACTIVITY>
89.21860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,3S,4'S,6'R,7'R,8'S)-6'-ethyl-1-methoxy-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0⁴,⁸]undecane]-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4100

> <NAME>
Gelsedine

> <CAS>
7096-96-0

> <SYNONYMS>
(1'R,3S,4'S,6'R,7'R,8'S)-6'-Ethyl-1-methoxyspiro[indole-3,2'-[10]oxa[5]azatricyclo[5.3.1.04,8]undecan]-2(1H)-one

> <TYPES>
Organic Compound; Amine; Ether; Amide; Plant Toxin; Natural Compound; PFAS; Phytotoxin

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