1096
  Mrv0541 02231215142D          

 20 21  0  0  1  0            999 V2000
    2.3645    1.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7652    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -0.9688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9402    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058   -0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347   -0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509   -0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <DATABASE_ID>
DB01096

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NCC1CCC2=CC(CO)=C(C=C2N1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3

> <INCHI_KEY>
XCGYUJZMCCFSRP-UHFFFAOYSA-N

> <FORMULA>
C14H21N3O3

> <MOLECULAR_WEIGHT>
279.3348

> <EXACT_MASS>
279.158291553

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9987063897867413

> <JCHEM_AVERAGE_POLARIZABILITY>
30.267853886578298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7-nitro-2-{[(propan-2-yl)amino]methyl}-1,2,3,4-tetrahydroquinolin-6-yl)methanol

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.5718621709999994

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.892598490903413

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.467305742478135

> <JCHEM_PKA_STRONGEST_BASIC>
9.887149941872721

> <JCHEM_POLAR_SURFACE_AREA>
87.43

> <JCHEM_REFRACTIVITY>
78.86080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01096

> <SECONDARY_ACCESSION_NUMBERS>
APRD01150

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxamniquine

> <INTERNATIONAL_BRANDS>
Mansil; Vansil

$$$$