Mrv1909 03042004402D          

 34 38  0  0  0  0            999 V2000
    0.3618   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -1.4586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7908   -1.8711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7908   -2.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -1.4586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2197   -1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908   -0.2211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7908   -1.0461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.0163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618    2.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728    2.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933    2.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987    2.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342    3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427    1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    0.7614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618    0.6038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3618    1.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -0.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0762    0.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -2.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 19  2  0  0  0  0
 23 22  1  0  0  0  0
 16 23  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 15  2  0  0  0  0
 26 25  1  0  0  0  0
 26 12  1  0  0  0  0
 26 27  1  1  0  0  0
 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
 29  9  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  6  0  0  0
  1 31  2  0  0  0  0
  1 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11530

> <DATABASE_NAME>
drugbank

> <SMILES>
[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/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/t13-,17+,19-,20+,21+,23+/m1/s1

> <INCHI_KEY>
FPGCYQVKNKEGRQ-SXLQGMKLSA-N

> <FORMULA>
C24H32N2O5

> <MOLECULAR_WEIGHT>
428.529

> <EXACT_MASS>
428.231122138

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.49323899550012257

> <JCHEM_AVERAGE_POLARIZABILITY>
48.28935884369399

> <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

> <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>
DB11530

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Metoserpate

> <SYNONYMS>
Methyl O-methyl-18-epireserpate; Metoserpate; Metoserpato; Metoserpatum

> <SALTS>
Metoserpate hydrochloride

$$$$