Mrv0541 02241214462D          

 26 29  0  0  0  0            999 V2000
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   -0.4493   -7.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D4027

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CC3=CC=C(OC)C(O)=C3C3=C(OC)C(OC)=CC(CCN1C)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1

> <INCHI_KEY>
QELDJEKNFOQJOY-ZDUSSCGKSA-N

> <FORMULA>
C20H23NO4

> <MOLECULAR_WEIGHT>
341.4009

> <EXACT_MASS>
341.162708229

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.61544496438228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9S)-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,13(17),14-hexaen-3-ol

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.924832909

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.699891108201142

> <JCHEM_PKA_STRONGEST_BASIC>
9.95873354275432

> <JCHEM_POLAR_SURFACE_AREA>
51.16000000000001

> <JCHEM_REFRACTIVITY>
97.39680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S)-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,13(17),14-hexaen-3-ol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4027

> <NAME>
(S)-Isocorydine

> <CAS>
475-67-2

> <SYNONYMS>
(+)-(S)-Isocorydine; (+)-Isocorydine; (S)-(+)-Isocorydine; 1,2,10-Trimethoxy-6a-alpha-Aporphin-11-ol; L-(+)-Isocorydine; S-Artabotrine; S-Luteanine

> <TYPES>
Organic Compound; Amine; Ether; Food Toxin; Plant Toxin; Metabolite; Natural Compound

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