Mrv1909 03042004412D          

 35 38  0  0  1  0            999 V2000
    6.0292    1.5848    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826   -0.5038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4972   -0.9164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4972   -1.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116   -2.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116   -0.5038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9261   -0.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    0.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4972   -0.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    1.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    3.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    3.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    3.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    3.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277    4.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692    1.7160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539    1.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    1.5584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0682    2.3834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    0.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    0.3210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7826    1.1459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -1.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -0.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6406   -0.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 20  2  0  0  0  0
 24 23  1  0  0  0  0
 17 24  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 16  2  0  0  0  0
 27 26  1  0  0  0  0
 27 13  1  0  0  0  0
 27 28  1  1  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
 30 10  1  0  0  0  0
  3 30  1  0  0  0  0
 30 31  1  6  0  0  0
  2 32  2  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
  8 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001693

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@]12C[C@H](OC)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H32N2O5.ClH/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14;/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3;1H/t13-,17+,19-,20+,21+,23+;/m1./s1

> <INCHI_KEY>
RVUCXCLULXWKIQ-PKNINNMNSA-N

> <FORMULA>
C24H33ClN2O5

> <MOLECULAR_WEIGHT>
464.99

> <EXACT_MASS>
464.2077999

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.49323899550012257

> <JCHEM_AVERAGE_POLARIZABILITY>
48.289705123859655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,15S,17S,18R,19S,20S)-6,17,18-trimethoxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate hydrochloride

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.1523363946666665

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.290112706104356

> <JCHEM_PKA_STRONGEST_BASIC>
6.988254216945966

> <JCHEM_POLAR_SURFACE_AREA>
73.02

> <JCHEM_REFRACTIVITY>
116.9581

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,15S,17S,18R,19S,20S)-6,17,18-trimethoxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001693

> <NAME>
Metoserpate hydrochloride

> <DRUG_DRUGBANK_ID>
DB11530

> <DRUG_NAME>
Metoserpate

> <CAS_NUMBER>
1178-29-6

> <UNII>
KBO7409339

$$$$