57398987
  -OEChem-12221716033D

 44 45  0     1  0  0  0  0  0999 V2000
    4.8512    0.9627   -1.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220    1.3907   -0.3073 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9214   -0.7399    0.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.2969    0.2409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -2.6705   -0.0367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710    0.4156   -0.0632 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9759    0.2754    0.7416 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4019    0.6143    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549   -1.0907    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -1.4193    0.6256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8204   -0.2575    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    1.0437    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218    0.6511   -1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689   -0.4409    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    1.9983    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135   -0.4426    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    2.1030   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -2.4796   -1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -3.7335    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681    0.6261   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459    1.8967   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    0.2596    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406   -1.8452    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380   -1.0749   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846   -1.5597    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549    2.2688    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    1.4021   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017   -0.3158   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1867   -0.6094    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2983   -1.4018    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    2.0739    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    2.8225    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    2.1798    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4113   -0.1157    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126   -1.4393    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    3.1072   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341   -4.6975    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460   -3.7905    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -3.3578   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439   -2.4194   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374   -3.6722   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -1.6303   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781    2.7534   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    0.9790   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 44  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
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  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
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 34  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 42  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 21 43  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <DATABASE_ID>
DB13938

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YNYAUBNZRZVNLX-KBPBESRZSA-N/SDF?record_type=3d

> <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

$$$$