3BD
  Mrv0541 02241213092D          

 30 33  0  0  0  0            999 V2000
    2.6958    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524   -0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910    2.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    2.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035    1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    3.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524   -1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    1.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621    2.4070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813    1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813    1.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524    1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766    1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669    2.4070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766    1.1695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524    1.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    2.4070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -0.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621   -0.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621   -1.7180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621   -2.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524   -2.9555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524   -3.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621   -4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -3.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -2.9555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07043

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C1=NC(N2CCN(CC2)C2=NC=CC=N2)=C2C=C(C(N)=O)C(N)=NC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N9O/c1-20(2,3)18-26-16-13(11-12(15(22)30)14(21)25-16)17(27-18)28-7-9-29(10-8-28)19-23-5-4-6-24-19/h4-6,11H,7-10H2,1-3H3,(H2,22,30)(H2,21,25,26,27)

> <INCHI_KEY>
CKLCIJCZOIDJQU-UHFFFAOYSA-N

> <FORMULA>
C20H25N9O

> <MOLECULAR_WEIGHT>
407.4722

> <EXACT_MASS>
407.218206467

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0008171961548287599

> <JCHEM_AVERAGE_POLARIZABILITY>
44.05172980807832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-amino-2-tert-butyl-4-[4-(pyrimidin-2-yl)piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxamide

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
3.4511483656666666

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.643199637362235

> <JCHEM_PKA_STRONGEST_BASIC>
3.207362151848156

> <JCHEM_POLAR_SURFACE_AREA>
140.04

> <JCHEM_REFRACTIVITY>
118.53649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07043

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide

$$$$