Mrv1909 02092119302D          

 33 37  0  0  0  0            999 V2000
    2.4292   -1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.0335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152   -1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277   -1.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1527   -1.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5652   -2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1527   -3.1519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5652   -3.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1527   -4.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5652   -5.2954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277   -4.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277   -3.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152   -2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16580

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=C(NC2=CC=C(C=C12)C1CCN(CC(N)=O)CC1)C1=CN2N=CN=C2C(C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C26H32N6O/c1-15(2)24-20-11-19(18-7-9-31(10-8-18)13-23(27)33)5-6-22(20)30-25(24)21-12-32-26(28-14-29-32)17(4)16(21)3/h5-6,11-12,14-15,18,30H,7-10,13H2,1-4H3,(H2,27,33)

> <INCHI_KEY>
SNFVHLQYHFQOEP-UHFFFAOYSA-N

> <FORMULA>
C26H32N6O

> <MOLECULAR_WEIGHT>
444.583

> <EXACT_MASS>
444.263759674

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7971342151488678

> <JCHEM_AVERAGE_POLARIZABILITY>
51.313882607706724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(2-{7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl}-3-(propan-2-yl)-1H-indol-5-yl)piperidin-1-yl]acetamide

> <JCHEM_LOGP>
4.2618010680000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.616815990161452

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.774206319924616

> <JCHEM_PKA_STRONGEST_BASIC>
7.59412511239108

> <JCHEM_POLAR_SURFACE_AREA>
92.31

> <JCHEM_REFRACTIVITY>
143.7476

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16580

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Afimetoran

> <SYNONYMS>
Afimetoran; BMS-986256

$$$$