Mrv1909 07282221052D          

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    0.9187    0.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7346    1.3263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4776   -0.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  3  1  0  0  0  0
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  8  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT003226

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@]12C=C(OC)C(=O)C[C@]11CCN(C)[C@H]2CC2=CC=C(OC)C(O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO4.ClH/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19;/h4-5,9,12-13,22H,6-8,10H2,1-3H3;1H/t12-,13+,19-;/m1./s1

> <INCHI_KEY>
YMEVIMJAUHZFMW-VUIDNZEBSA-N

> <FORMULA>
C19H24ClNO4

> <MOLECULAR_WEIGHT>
365.85

> <EXACT_MASS>
365.139386

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000150273415669

> <JCHEM_AVERAGE_POLARIZABILITY>
35.0125598141049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6,11-tetraen-13-one hydrochloride

> <JCHEM_LOGP>
1.272810009009812

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.906776962443809

> <JCHEM_PKA_STRONGEST_BASIC>
8.756635371169743

> <JCHEM_POLAR_SURFACE_AREA>
59.0

> <JCHEM_REFRACTIVITY>
92.9974

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[(1E)-2-phenylethenyl]pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003226

> <NAME>
Sinomenine hydrochloride

> <DRUG_DRUGBANK_ID>
DB16892

> <DRUG_NAME>
Sinomenine

> <CAS_NUMBER>
6080-33-7

> <UNII>
2J34HRJ45S

$$$$