Mrv1652308191600342D          

 40 43  0  0  0  0            999 V2000
   -4.0054   -0.8434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908    0.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168   -0.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -0.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    0.5145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0413    1.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714    1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116    2.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812    3.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    3.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666    3.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    3.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506    0.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518   -0.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -1.3406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4561   -2.1644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1682   -2.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -2.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824   -2.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -2.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979   -2.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -3.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006   -3.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527   -3.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -3.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218   -3.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612   -3.2483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -3.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3135   -2.4613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8338   -1.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4977   -0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 20 36  1  0  0  0  0
 36 32  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001930

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@H]2C3=CC4=C(OCO4)C=C3CCN3CCC[C@]23C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C29H39NO9.ClH/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28;/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3;1H/t24-,25-,28+,29-;/m1./s1

> <INCHI_KEY>
RRNSZQVHVKGKOS-CALFFDBBSA-N

> <FORMULA>
C29H40ClNO9

> <MOLECULAR_WEIGHT>
582.09

> <EXACT_MASS>
581.2391596

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.629317751945806

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl (3R)-3-hydroxy-3-(4-hydroxy-4-methylpentyl)butanedioate hydrochloride

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.8846706793333348

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.53070408521904

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.090441034596882

> <JCHEM_PKA_STRONGEST_BASIC>
9.417794628939516

> <JCHEM_POLAR_SURFACE_AREA>
123.99000000000002

> <JCHEM_REFRACTIVITY>
142.07489999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl (3R)-3-hydroxy-3-(4-hydroxy-4-methylpentyl)butanedioate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001930

> <NAME>
Omacetaxine mepesuccinate hydrochloride

> <DRUG_DRUGBANK_ID>
DB04865

> <DRUG_NAME>
Omacetaxine mepesuccinate

> <CAS_NUMBER>
457895-79-3

> <UNII>
563OX5661H

$$$$