Mrv0541 02231218052D          

 21 23  0  0  0  0            999 V2000
    2.8115    0.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6298    0.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    0.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    2.5078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -2.4103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206   -1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2337   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    1.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692   -2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   -2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721   -2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    2.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6298    2.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05022

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCN1C(=O)C2=CC=CC3=CC(N)=CC(C1=O)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3

> <INCHI_KEY>
UPALIKSFLSVKIS-UHFFFAOYSA-N

> <FORMULA>
C16H17N3O2

> <MOLECULAR_WEIGHT>
283.3251

> <EXACT_MASS>
283.132076803

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9705742201966662

> <JCHEM_AVERAGE_POLARIZABILITY>
30.099252748012237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-amino-3-[2-(dimethylamino)ethyl]-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.0962944290000003

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.517468222802735

> <JCHEM_POLAR_SURFACE_AREA>
66.64

> <JCHEM_REFRACTIVITY>
83.3812

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05022

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Amonafide

> <SYNONYMS>
Amonafide

> <SALTS>
Amonafide L-malate

$$$$