Mrv0541 08291401022D          

 31 35  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
    5.8224    0.5466    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
    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
    4.4902    0.0297    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
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    3.3764    0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0883    0.5746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
    5.3055   -0.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2287   -0.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM003030

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CC)N[C@@]2([H])C[C@@]3(C(=O)N(OC)C4=C3C=CC(OC)=C4)[C@@]3([H])C[C@]1([H])[C@]2([H])CO3

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3/t12-,13+,15-,16+,18-,20+/m1/s1

> <INCHI_KEY>
RIHQHYIWKHVLRH-XKTBTPLDSA-N

> <FORMULA>
C20H26N2O4

> <MOLECULAR_WEIGHT>
358.4314

> <EXACT_MASS>
358.18925733

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.61923228550686

> <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-1,6-dimethoxy-1,2-dihydro-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0⁴,⁸]undecane]-2-one

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.568789467333334

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.301074357481543

> <JCHEM_POLAR_SURFACE_AREA>
60.030000000000015

> <JCHEM_REFRACTIVITY>
95.68179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gelsemicine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4070

> <NAME>
Gelsemicine

> <CAS>
6887-28-1

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

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