Mrv0541 08261312262D          

 47 51  0  0  1  0            999 V2000
    4.4753   -0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    2.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956    0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804    0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252   -2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527   -1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -1.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122   -1.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835    0.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287    0.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    1.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638    0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -1.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075   -0.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032    2.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5956    1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562   -0.9307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0319   -0.6403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5638   -0.0096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7802   -0.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7198    0.3307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1144   -0.5384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0001   -0.4452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8850    0.2541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0605    0.2809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3759   -0.1548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2516    0.9614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903   -0.8187    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2633    1.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122   -0.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153    2.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    0.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   -1.9365   -1.7066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -1.0511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478    0.7650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -1.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395    1.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169   -1.3570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -1.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953    0.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 22  2  1  0  0  0  0
 23  8  1  0  0  0  0
 23 19  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
 25 24  1  0  0  0  0
 26 20  1  0  0  0  0
 26 24  1  0  0  0  0
 27 21  1  0  0  0  0
 28 20  1  0  0  0  0
 29 19  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31  3  1  1  0  0  0
 31 11  1  0  0  0  0
 31 26  1  0  0  0  0
 31 30  1  0  0  0  0
 32  4  1  1  0  0  0
 32 21  1  0  0  0  0
 32 23  1  0  0  0  0
 32 25  1  0  0  0  0
 33 12  1  0  0  0  0
 33 13  1  0  0  0  0
 27 33  1  1  0  0  0
 34 14  1  0  0  0  0
 34 15  1  0  0  0  0
 34 16  1  0  0  0  0
 28 34  1  1  0  0  0
 35 22  2  0  0  0  0
 29 36  1  6  0  0  0
 37 17  1  0  0  0  0
 37 18  1  0  0  0  0
 38 22  1  0  0  0  0
 30 38  1  1  0  0  0
 23 40  1  6  0  0  0
 24 41  1  1  0  0  0
 25 42  1  6  0  0  0
 26 43  1  6  0  0  0
 27 44  1  6  0  0  0
 28 45  1  6  0  0  0
 29 46  1  1  0  0  0
 30 47  1  6  0  0  0
M  CHG  2  34   1  39  -1
M  END
> <DATABASE_ID>
DBSALT000575

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].[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])(O)[C@]([H])(C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1

> <INCHI_KEY>
OYTJKRAYGYRUJK-FMCCZJBLSA-M

> <FORMULA>
C32H53BrN2O4

> <MOLECULAR_WEIGHT>
609.678

> <EXACT_MASS>
608.318870841

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.901790595555079

> <JCHEM_AVERAGE_POLARIZABILITY>
62.78380577020278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
-0.331221682138411

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.585371397452684

> <JCHEM_PKA_STRONGEST_BASIC>
7.962950682284933

> <JCHEM_POLAR_SURFACE_AREA>
59.000000000000014

> <JCHEM_REFRACTIVITY>
161.65109999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000575

> <NAME>
Rocuronium bromide

> <DRUG_DRUGBANK_ID>
DB00728

> <DRUG_NAME>
Rocuronium

> <CAS_NUMBER>
119302-91-9

> <UNII>
I65MW4OFHZ

$$$$