Mrv0541 02231215232D          

 45 50  0  0  0  0            999 V2000
    1.3066   -0.3186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5985   -0.7259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3173    0.5029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7337   -0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -0.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5985   -1.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361    0.9065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6126    0.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.4851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8321   -0.7153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1062    0.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -1.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    1.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    0.8924    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8357   -1.5474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5474   -0.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968    0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713    0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -0.7153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6516    1.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846    3.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901    0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -1.5474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0630   -0.1806    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9007    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -1.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -0.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747    1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4900   -0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933   -3.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -3.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4865    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924   -1.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    0.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -1.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -2.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  1  0  0  0
 10 15  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  1  0  0  0
 27 31  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  2  0  0  0  0
 37 41  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 16  1  0  0  0  0
 24 29  1  0  0  0  0
 28 31  1  0  0  0  0
 38 41  1  0  0  0  0
  1 42  1  6  0  0  0
  2 43  1  1  0  0  0
  5 44  1  6  0  0  0
 16 45  1  6  0  0  0
M  CHG  2  15   1  30   1
M  END
> <DATABASE_ID>
DB01337

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1

> <INCHI_KEY>
GVEAYVLWDAFXET-XGHATYIMSA-N

> <FORMULA>
C35H60N2O4

> <MOLECULAR_WEIGHT>
572.8619

> <EXACT_MASS>
572.455308418

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0

> <JCHEM_AVERAGE_POLARIZABILITY>
69.5608403412648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1R,2S,3aS,3bR,5aS,7S,8S,9aS,9bS,11aS)-1,7-bis(acetyloxy)-9a,11a-dimethyl-8-(1-methylpiperidin-1-ium-1-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-2-yl]-1-methylpiperidin-1-ium

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
-3.2702474632768244

> <ALOGPS_LOGS>
-8.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
-6.717408202028832

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
185.22199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01337

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pancuronium

> <SYNONYMS>
Pancuronium

> <PRODUCTS>
Pancuronium Bromide; Pancuronium Bromide - Liq IV 1mg/ml; Pancuronium Bromide - Liq IV 2mg/ml; Pancuronium Bromide 1mg/ml; Pancuronium Bromide 2mg/ml; Pavulon Inj 1mg/ml; Pavulon Inj 2mg/ml

> <INTERNATIONAL_BRANDS>
Mioblock; Pavulon

> <SALTS>
Pancuronium bromide

$$$$