Mrv0541 07041311542D          

 36 40  0  0  0  0            999 V2000
    4.5864   -0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364   -2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132   -1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -1.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602    1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    0.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416   -1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187   -0.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3920    2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4844    1.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450   -0.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0792   -0.6091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4526    0.0216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8913   -0.4639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6087    0.3619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2255   -0.5072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8890   -0.4140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9962    0.2852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1716    0.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2647   -0.1236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1405    0.9926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -0.7875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.7011   -0.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041    2.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8257    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 21  7  1  0  0  0  0
 21 18  1  1  0  0  0
 22  8  1  6  0  0  0
 23  9  1  1  0  0  0
 23 22  1  0  0  0  0
 24 19  1  1  0  0  0
 24 22  1  0  0  0  0
 25 20  1  0  0  0  0
 26 19  1  0  0  0  0
 27 18  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29  2  1  1  0  0  0
 29 10  1  0  0  0  0
 29 24  1  0  0  0  0
 29 28  1  0  0  0  0
 30  3  1  1  0  0  0
 30 20  1  0  0  0  0
 30 21  1  0  0  0  0
 30 23  1  0  0  0  0
 31 11  1  0  0  0  0
 31 12  1  0  0  0  0
 25 31  1  1  0  0  0
 32 13  1  0  0  0  0
 32 14  1  0  0  0  0
 32 15  1  0  0  0  0
 26 32  1  1  0  0  0
 27 33  1  6  0  0  0
 28 34  1  1  0  0  0
 35 16  1  0  0  0  0
 35 17  1  0  0  0  0
M  CHG  2  32   1  36  -1
M  END
> <DATABASE_ID>
DBMET00673

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@H](C[C@]34C)N3CCOCC3)[C@@H]1C[C@@H]([C@@H]2O)[N+]1(CC=C)CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C30H51N2O3.BrH/c1-4-13-32(14-5-6-15-32)26-19-24-22-8-7-21-18-27(33)25(31-11-16-35-17-12-31)20-30(21,3)23(22)9-10-29(24,2)28(26)34;/h4,21-28,33-34H,1,5-20H2,2-3H3;1H/q+1;/p-1/t21-,22+,23-,24-,25-,26-,27-,28-,29-,30-;/m0./s1

> <INCHI_KEY>
KJLODZNGZVUFDC-DSBFZBMTSA-M

> <FORMULA>
C30H51BrN2O3

> <MOLECULAR_WEIGHT>
567.642

> <EXACT_MASS>
566.308306155

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.90178827505724

> <JCHEM_AVERAGE_POLARIZABILITY>
58.49455025982708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1R,2S,3aS,3bR,5aS,7S,8S,9aS,9bS,11aS)-1,7-dihydroxy-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>
1.70

> <JCHEM_LOGP>
-0.7723470924717454

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.594197049047226

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.88893355876206

> <JCHEM_PKA_STRONGEST_BASIC>
7.9629456359240365

> <JCHEM_POLAR_SURFACE_AREA>
52.93000000000001

> <JCHEM_REFRACTIVITY>
152.49959999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00673

> <NAME>
17-desacetyl-rocuronium

> <UNII>
1UGT518V8L

$$$$