Mrv0541 02241220112D          

 22 26  0  0  0  0            999 V2000
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    0.6009   -1.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716   -1.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866   -0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716   -0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861    1.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3303   -2.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -2.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024270

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2OC3C(O)CC=C4C5CC(C=C1)=C2C34CCN5C

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3

> <INCHI_KEY>
NNDKZTBFZTWKLA-UHFFFAOYSA-N

> <FORMULA>
C18H21NO3

> <MOLECULAR_WEIGHT>
299.3642

> <EXACT_MASS>
299.152143543

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.333760377913805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,16-tetraen-14-ol

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.2213397283333336

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.08212616684111

> <JCHEM_PKA_STRONGEST_BASIC>
8.354577639073

> <JCHEM_POLAR_SURFACE_AREA>
41.93000000000001

> <JCHEM_REFRACTIVITY>
84.41510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neopine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Neopine

> <CAS>
467-14-1

$$$$