6540273
  -OEChem-10051720553D

 33 34  0     1  0  0  0  0  0999 V2000
   -4.2678   -0.8112    0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355    2.6818    0.0833 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5585    0.6093    0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378   -0.2062   -0.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851   -2.1145   -0.0919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6088    0.3177   -0.2935 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    1.4475    0.0510 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7958    0.7503   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470    0.0365   -0.1636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3703    0.1658   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   -0.8112   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -0.3905   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3326    1.0075   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576    1.5268   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824    0.9785    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    1.9341    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9663   -1.3735   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228   -2.7172   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794   -3.0318   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    1.3373    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    1.4307   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850   -0.6003   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356   -1.1936   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    1.5714    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2280    1.7251   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148    2.3047   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698    3.0020    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0363   -1.2686   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518   -1.4669    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -3.4936   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6310   -0.1982   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3611    1.0033   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -4.0655   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  2  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 33  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <DATABASE_ID>
DB07037

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](O)(CN)CNC1=C2N=CC=CC2=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O3/c13-6-8(17)7-15-10-3-4-11(16(18)19)9-2-1-5-14-12(9)10/h1-5,8,15,17H,6-7,13H2/t8-/m0/s1

> <INCHI_KEY>
MBZPCTWLFNYBND-QMMMGPOBSA-N

> <FORMULA>
C12H14N4O3

> <MOLECULAR_WEIGHT>
262.2646

> <EXACT_MASS>
262.106590334

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9937557303811854

> <JCHEM_AVERAGE_POLARIZABILITY>
26.358124462606373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.1163440373333336

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.528257358645199

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.38972267832317

> <JCHEM_PKA_STRONGEST_BASIC>
9.201753955197372

> <JCHEM_POLAR_SURFACE_AREA>
114.31

> <JCHEM_REFRACTIVITY>
70.40590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$