Mrv0541 02241218412D          

 25 28  0  0  0  0            999 V2000
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   -0.0957   -8.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6188   -7.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -7.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3332   -6.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0477   -7.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -5.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -4.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -5.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM026744

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC3=CC=C(OC)C(O)=C3C3=C1C(CCN2)=CC(OC)=C3OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO4/c1-22-13-5-4-10-8-12-15-11(6-7-20-12)9-14(23-2)19(24-3)17(15)16(10)18(13)21/h4-5,9,12,20-21H,6-8H2,1-3H3/t12-/m1/s1

> <INCHI_KEY>
OHDQLTAYHMLRBA-GFCCVEGCSA-N

> <FORMULA>
C19H21NO4

> <MOLECULAR_WEIGHT>
327.3743

> <EXACT_MASS>
327.147058165

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.3529224183643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R)-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-3-ol

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.8336519321522005

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.153552393835508

> <JCHEM_PKA_STRONGEST_BASIC>
9.851650077378933

> <JCHEM_POLAR_SURFACE_AREA>
59.95

> <JCHEM_REFRACTIVITY>
92.10210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R)-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-3-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(R)-Norisocorydine

> <CAS>
194923-28-9

$$$$