Mrv1652310211600482D          

 27 30  0  0  0  0            999 V2000
   -3.2905   -3.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402   -2.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -1.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164   -2.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661   -1.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920   -1.1731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866   -0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424    1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    0.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466   -0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -1.1311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735   -0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534    0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265    0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    1.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003   -0.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3360   -0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703    2.0425    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3284    2.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401    2.3393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  CHG  2  25   1  27  -1
M  END
> <DATABASE_ID>
DB12549

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C2NC3=C4C(=CC=C3[N+]([O-])=O)N(CCCN(C)C)N=C4C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N5O3/c1-22(2)9-4-10-23-15-7-8-16(24(25)26)19-17(15)18(21-23)13-11-12(27-3)5-6-14(13)20-19/h5-8,11,20H,4,9-10H2,1-3H3

> <INCHI_KEY>
HZCWPKGYTCJSEB-UHFFFAOYSA-N

> <FORMULA>
C19H21N5O3

> <MOLECULAR_WEIGHT>
367.409

> <EXACT_MASS>
367.164439556

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.721878031576026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{4-methoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl}propyl)dimethylamine

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
-0.7064833299962535

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.898543015995356

> <JCHEM_PKA_STRONGEST_BASIC>
9.660470878582936

> <JCHEM_POLAR_SURFACE_AREA>
89.22

> <JCHEM_REFRACTIVITY>
113.9995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-{4-methoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl}propyl)dimethylamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12549

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pyrazoloacridine

$$$$