Mrv1909 02112117512D          

 29 32  0  0  0  0            999 V2000
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    3.2170   -2.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357   -3.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540   -2.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290   -1.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    0.4511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7189    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    1.1238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4385   -0.3007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4336    1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    1.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    1.8328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2993    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -0.3007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7189    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521    1.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    2.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444    0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -0.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676    0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6520   -1.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
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  9 16  1  0  0  0  0
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 17 21  1  0  0  0  0
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  8 27  1  1  0  0  0
 10 17  1  0  0  0  0
  9 28  1  1  0  0  0
 25 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000030

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(O)=O.[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1([H])C=C[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO3.H3O4P/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;1-5(2,3)4/h3-6,11-13,17,20H,7-9H2,1-2H3;(H3,1,2,3,4)/t11-,12+,13-,17-,18-;/m0./s1

> <INCHI_KEY>
WUXLCJZUUHIXFY-FFHNEAJVSA-N

> <FORMULA>
C18H24NO7P

> <MOLECULAR_WEIGHT>
397.3594

> <EXACT_MASS>
397.129038639

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9936254570938269

> <JCHEM_AVERAGE_POLARIZABILITY>
31.985337518569402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-ol; phosphoric acid

> <JCHEM_LOGP>
1.3429512830000006

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.782739294723577

> <JCHEM_PKA_STRONGEST_BASIC>
9.192784965995466

> <JCHEM_POLAR_SURFACE_AREA>
41.93000000000001

> <JCHEM_REFRACTIVITY>
84.60470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000030

> <NAME>
Codeine phosphate

> <DRUG_DRUGBANK_ID>
DB00318

> <DRUG_NAME>
Codeine

> <CAS_NUMBER>
52-28-8

> <UNII>
2X585M1M3T

$$$$