Mrv0541 02231217582D          

 27 30  0  0  0  0            999 V2000
    5.2402   -2.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930    1.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496   -0.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476   -3.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785    0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930    0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496    0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074    2.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126   -3.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    3.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -3.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5546   -3.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8201   -2.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -2.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -3.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    3.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -3.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04873

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCN1CCC(CNC(=O)C2=C3OCCCN3C3=CC=CC=C23)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26)

> <INCHI_KEY>
KVCSJPATKXABRQ-UHFFFAOYSA-N

> <FORMULA>
C22H31N3O2

> <MOLECULAR_WEIGHT>
369.5004

> <EXACT_MASS>
369.241627251

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9984294733700083

> <JCHEM_AVERAGE_POLARIZABILITY>
44.3640709767837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1-butylpiperidin-4-yl)methyl]-2H,3H,4H-[1,3]oxazino[3,2-a]indole-10-carboxamide

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.001360663666667

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.251906253388807

> <JCHEM_PKA_STRONGEST_BASIC>
9.803286382528603

> <JCHEM_POLAR_SURFACE_AREA>
46.5

> <JCHEM_REFRACTIVITY>
108.7719

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04873

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Piboserod

> <SYNONYMS>
Piboserod

$$$$