Mrv1909 12041923332D          

 33 37  0  0  0  0            999 V2000
    1.7374   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573   -1.7039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692   -1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738   -1.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997   -1.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344   -1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432   -0.2940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302    0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349    1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566    1.1367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738    0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4696    1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955    1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -1.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -0.6152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    0.6194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    1.0324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8731    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955   -0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914    0.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 11  1  0  0  0  0
 15 16  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
  9 19  2  0  0  0  0
 20  6  2  0  0  0  0
 19 20  1  0  0  0  0
 21  2  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24  1  1  0  0  0  0
 23 24  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 27  1  0  0  0  0
 31 32  2  0  0  0  0
 26 33  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12558

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1CCN(CC2=CC=C(C=C2)C2=CC3=C(N2)N=CN=C3N[C@H](C)C2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1

> <INCHI_KEY>
OONFNUWBHFSNBT-HXUWFJFHSA-N

> <FORMULA>
C27H32N6

> <MOLECULAR_WEIGHT>
440.5832

> <EXACT_MASS>
440.268845054

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.10955896034179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.436794089666666

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
19.09652698278542

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.367293460741198

> <JCHEM_PKA_STRONGEST_BASIC>
8.243090101472777

> <JCHEM_POLAR_SURFACE_AREA>
60.080000000000005

> <JCHEM_REFRACTIVITY>
137.65520000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12558

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AEE-788

$$$$