Mrv0541 02241205412D          

 25 31  0  0  0  0            999 V2000
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    3.2924   -3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202   -3.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367   -2.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758   -2.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371   -2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833   -1.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193   -0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203   -0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643    0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2221   -2.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233   -2.7360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546   -2.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8223   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3086

> <DATABASE_NAME>
t3db

> <SMILES>
O=C1CC2OCC=C3CN4CCC56C4CC3C2C5N1C1=CC=CC=C61

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2

> <INCHI_KEY>
QMGVPVSNSZLJIA-UHFFFAOYSA-N

> <FORMULA>
C21H22N2O2

> <MOLECULAR_WEIGHT>
334.4116

> <EXACT_MASS>
334.168127958

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.78897331005339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]tetracosa-2,4,6,14-tetraen-9-one

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
0.9265213356666664

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.23974507177592

> <JCHEM_PKA_STRONGEST_BASIC>
9.27349386578478

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
94.50770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
strychnos

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3086

> <NAME>
Strychnine

> <CAS>
57-24-9

> <SYNONYMS>
(-)-strychnine; (−)-Strychnine; Certox; Dolco mouse cereal; Kwik-kil; Mole death; Mouse-nots; Mouse-rid; Mouse-tox; Pied piper mouse seed; Ro-dex; Sanaseed; STR; Stricnina; Strychnidin-10-one; Strychnin; Strychnos

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

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