ZAM
  Mrv0541 02231217002D          

 28 30  0  0  0  0            999 V2000
   -1.0527    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527    3.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -1.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -1.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527    0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652   -0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902   -0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027    0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027    1.6779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    2.3924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    2.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    3.8213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277    3.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277   -1.1799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652   -1.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098   -1.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947   -2.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947   -1.2270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397   -0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -2.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082   -1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  2  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  2  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  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
 13 14  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03534

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CC1=C(N)C=CC(=C1)C(=O)N(C)CC1=CC2=C(C=CC=C2)N1C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N4O2/c1-15(27)24(2)13-18-11-17(9-10-20(18)23)22(28)25(3)14-19-12-16-7-5-6-8-21(16)26(19)4/h5-12H,13-14,23H2,1-4H3

> <INCHI_KEY>
AWTBJNJPBKTHEV-UHFFFAOYSA-N

> <FORMULA>
C22H26N4O2

> <MOLECULAR_WEIGHT>
378.4674

> <EXACT_MASS>
378.205576096

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.7553918532003094e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
42.279949411819054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]-3-[(N-methylacetamido)methyl]benzamide

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
1.5775156919999997

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.574781811804926

> <JCHEM_POLAR_SURFACE_AREA>
71.57

> <JCHEM_REFRACTIVITY>
112.91740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03534

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03283

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(Acetyl-Methyl-Amino)-Methyl]-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide

$$$$