1338
  Mrv0541 02231215232D          

 47 52  0  0  1  0            999 V2000
    9.3673    1.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811   -1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0091    2.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907   -3.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4176    0.2498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -0.1303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0676    0.2498    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4750    0.7112    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.6159   -0.5752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9014   -0.1627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3305   -0.1627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3305    0.6623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1507   -0.5809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1441   -1.4402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9014    0.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6159    1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1111    0.9137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1111   -0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292   -1.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5926    0.2498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8883   -1.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724   -1.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040   -0.5510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3305    1.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570    0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971   -1.4462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8301   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8301    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -0.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6551   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6551    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655   -0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7821   -0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7821    0.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778   -2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0727    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618   -3.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900   -0.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4730    0.1673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003   -0.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1466   -2.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  1  0  0  0
  1 36  1  0  0  0  0
 27  2  1  6  0  0  0
  2 39  1  0  0  0  0
  3 36  2  0  0  0  0
  4 39  2  0  0  0  0
 20  5  1  1  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
 24  6  1  1  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 44  1  1  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 45  1  6  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 46  1  6  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  1  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 26  1  1  0  0  0
 14 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 47  1  6  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 27  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 36 42  1  0  0  0  0
 39 43  1  0  0  0  0
M  CHG  2   7   1   8   1
M  END
> <DATABASE_ID>
DB01338

> <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)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1

> <INCHI_KEY>
OWWLUIWOFHMHOQ-XGHATYIMSA-N

> <FORMULA>
C35H62N4O4

> <MOLECULAR_WEIGHT>
602.8912

> <EXACT_MASS>
602.477106492

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.025153524671946

> <JCHEM_AVERAGE_POLARIZABILITY>
72.35491644659031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R,2S,3aS,3bR,5aS,7S,8S,9aS,9bS,11aS)-1,7-bis(acetyloxy)-8-(4,4-dimethylpiperazin-4-ium-1-yl)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-2-yl]-1,1-dimethylpiperazin-1-ium

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-5.276740568610153

> <ALOGPS_LOGS>
-6.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
5.311206439400713

> <JCHEM_POLAR_SURFACE_AREA>
59.080000000000005

> <JCHEM_REFRACTIVITY>
193.0381999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01338

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipecuronium

> <SYNONYMS>
Pipecurium; Pipecuronium

> <PRODUCTS>
Arduan

> <SALTS>
Pipecuronium bromide

$$$$