4834
  Mrv1909 02062022392D          

 48 52  0  0  1  0            999 V2000
    4.8059    8.2907    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    6.2979    6.0850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1460    4.8609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2882    5.2690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0849    6.3328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5562    5.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8601    5.2739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5742    4.8609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3869    5.6528    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7177    4.8609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7177    4.0352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0703    4.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318    5.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460    4.0352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0036    5.2739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838    6.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0752    7.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318    3.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    6.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    3.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    4.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7894    7.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    3.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7845    8.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6581    4.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819    4.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6581    3.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2882    6.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411    5.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3869    6.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0961    5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    4.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5035    7.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    2.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8102    5.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0961    6.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2176    7.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    6.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    5.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8102    6.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411    3.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    4.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2833    4.4382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    5.6818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  7  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7 19  1  0  0  0  0
  8  4  1  0  0  0  0
  6  9  1  1  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12  4  1  0  0  0  0
 13  3  1  0  0  0  0
 14  3  1  0  0  0  0
 10 15  1  1  0  0  0
 16  2  1  0  0  0  0
  5 17  1  1  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 11 20  1  6  0  0  0
 21  8  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 23  2  0  0  0  0
 26 22  2  0  0  0  0
 27 28  1  0  0  0  0
 28  9  1  0  0  0  0
 29 27  2  0  0  0  0
  2 30  1  1  0  0  0
  3 31  1  1  0  0  0
 32  9  1  0  0  0  0
 33  9  1  0  0  0  0
 34 15  1  0  0  0  0
 35 15  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 33  1  0  0  0  0
 39 32  1  0  0  0  0
 40 36  1  0  0  0  0
 41 34  1  0  0  0  0
 42 35  1  0  0  0  0
 43 41  1  0  0  0  0
 44 39  1  0  0  0  0
 14 45  1  6  0  0  0
  7 46  1  6  0  0  0
  4 47  1  6  0  0  0
  8 48  1  1  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
 24 14  1  0  0  0  0
 44 38  1  0  0  0  0
 11 10  1  0  0  0  0
 43 42  1  0  0  0  0
M  CHG  2   1  -1   9   1
M  END
> <DATABASE_ID>
DBSALT000337

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].[H][C@@]12C[C@@H]([C@H](OC(=O)CC)[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)N1CCCCC1)[N+]1(CC=C)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C37H61N2O4.BrH/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2;/h6,27-33,35H,1,7-25H2,2-5H3;1H/q+1;/p-1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-;/m0./s1

> <INCHI_KEY>
LVQTUXZKLGXYIU-GWSNJHLMSA-M

> <FORMULA>
C37H61BrN2O4

> <MOLECULAR_WEIGHT>
677.795

> <EXACT_MASS>
676.381471097

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9977579926368678

> <JCHEM_AVERAGE_POLARIZABILITY>
72.23049771908475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
2.3238748235282536

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.648388180869917

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
183.09799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefazolin sodium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000337

> <NAME>
Rapacuronium bromide

> <DRUG_DRUGBANK_ID>
DB04834

> <DRUG_NAME>
Rapacuronium

> <CAS_NUMBER>
156137-99-4

> <UNII>
65Q4QDG4KC

$$$$