3B3
  Mrv0541 02241213092D          

 20 21  0  0  0  0            999 V2000
   -0.8682    1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538    1.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538    0.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538   -0.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -0.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -0.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682   -0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827   -0.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    0.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897   -0.9423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7041   -0.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116    0.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    1.5327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2972    0.7077    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9897   -1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897   -0.3584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  1  0  0  0
 13 20  1  1  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  2  17  -1  18   1
M  END
> <DATABASE_ID>
DB07037

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07037

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL

$$$$