Mrv1909 12231902332D          

 28 31  0  0  0  0            999 V2000
    4.3330   -1.6277    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6724   -0.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    0.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488   -1.3714    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6316   -0.1030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331   -0.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191   -1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866   -0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -2.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -2.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516   -0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066   -0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516   -1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349   -0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    0.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995    0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267   -0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938    0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482    0.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    2.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <DATABASE_ID>
DB07846

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CC=CC=C1NC(=O)OC1=CC2=C(C=C1)N(C)C1C2(C)CC[N+]1(C)[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)28-16-10-11-19-17(14-16)22(2)12-13-25(4,27)20(22)24(19)3/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)

> <INCHI_KEY>
MVHRCJQCKYPDRL-UHFFFAOYSA-N

> <FORMULA>
C22H27N3O3

> <MOLECULAR_WEIGHT>
381.4681

> <EXACT_MASS>
381.205241745

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.075712104920332e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
42.06794476054644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(2-ethylphenyl)carbamoyl]oxy}-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-1-ium-1-olate

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
4.083716390000001

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.904899720282208

> <JCHEM_PKA_STRONGEST_BASIC>
2.9614060829983466

> <JCHEM_POLAR_SURFACE_AREA>
64.63

> <JCHEM_REFRACTIVITY>
111.6423

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07846

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3,4,8b-Trimethyl-3-oxido-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl) N-(2-ethylphenyl)carbamate

$$$$