Mrv1718012221716032D          

 23 24  0  0  0  0            999 V2000
    2.5559   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  9  1  0  0  0  0
 14 15  1  0  0  0  0
 16 12  1  0  0  0  0
 14 16  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 13 17  1  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  2  0  0  0  0
 13 22  1  6  0  0  0
 14 23  1  6  0  0  0
M  END
> <DATABASE_ID>
DB13938

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C[C@]([H])(N(C)C)C2=C(N1)C=CC(=C2)N(=O)=O)C(C)(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N3O3/c1-15(2,9-19)14-8-13(17(3)4)11-7-10(18(20)21)5-6-12(11)16-14/h5-7,13-14,16,19H,8-9H2,1-4H3/t13-,14-/m0/s1

> <INCHI_KEY>
YNYAUBNZRZVNLX-KBPBESRZSA-N

> <FORMULA>
C15H23N3O3

> <MOLECULAR_WEIGHT>
293.367

> <EXACT_MASS>
293.173941613

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.38637646750854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S,4S)-4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.6769067046666666

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.079342531346523

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.500144435264811

> <JCHEM_PKA_STRONGEST_BASIC>
8.298233989396733

> <JCHEM_POLAR_SURFACE_AREA>
81.32

> <JCHEM_REFRACTIVITY>
84.27299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S,4S)-4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13938

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-40503

> <SYNONYMS>
2-(4-(Dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl)-2-methylpropan-1-ol

$$$$