Mrv1652305171802182D          

 38 42  0  0  0  0            999 V2000
    6.1419   -6.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419   -7.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564   -8.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564   -8.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419   -9.3638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419  -10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275  -11.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130  -11.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985  -11.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130  -10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841  -11.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841  -12.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696  -11.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551  -11.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551  -12.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407  -13.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262  -12.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883  -13.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262  -11.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883  -11.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028  -11.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028  -12.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172  -13.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317  -12.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317  -11.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172  -11.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462  -11.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278  -11.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162  -11.6478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176  -10.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051  -10.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893  -10.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845  -10.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407  -11.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275   -8.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275   -8.1263    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
  3  4  1  0  0  0  0
  4  5  1  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 21 36  2  0  0  0  0
 16 36  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3426

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC=C(C)C(NC3=NC=CC(=N3)C3=CNOCC=C3)=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H33N7O2/c1-21-5-10-25(18-27(21)34-29-30-12-11-26(33-29)24-4-3-17-38-31-19-24)32-28(37)23-8-6-22(7-9-23)20-36-15-13-35(2)14-16-36/h3-12,18-19,31H,13-17,20H2,1-2H3,(H,32,37)(H,30,33,34)

> <INCHI_KEY>
NNACDCXPEQXEMT-UHFFFAOYSA-N

> <FORMULA>
C29H33N7O2

> <MOLECULAR_WEIGHT>
511.63

> <EXACT_MASS>
511.269573331

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
57.3728672014606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-{[4-(2,7-dihydro-1,2-oxazepin-4-yl)pyrimidin-2-yl]amino}-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
4.008244270333335

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.645840591011677

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.686525100397759

> <JCHEM_PKA_STRONGEST_BASIC>
7.842427565396499

> <JCHEM_POLAR_SURFACE_AREA>
94.65

> <JCHEM_REFRACTIVITY>
164.12519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(2,7-dihydro-1,2-oxazepin-4-yl)pyrimidin-2-yl]amino}-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3426

> <NAME>
n-Butane

> <CAS>
106-97-8

> <SYNONYMS>
A 21 (lowing agent); BNG; Bu-gas; BUT; Butane; Butane (NF); Butane pure; Butanen; Butanes fuel for micro torch; Butani; Butyl hydride; Diethyl; e 943a; e-943a; e943a; Freon 600; HC 600 (hydrocarbon); Liquefied petroleum gas; LPG; Methylethylmethane; N-butan; N-Butane; N-butane; N-C4H10; NBU; R 600 (alkane); R-600; SBU; Sec-butyl group; UNK

> <TYPES>
Organic Compound; Gasoline Additive/Component; Vapour; Food Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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