44223970
  -OEChem-05132400142D

 46 50  0     1  0  0  0  0  0999 V2000
    9.0732   -2.6424    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    1.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7423    0.4005    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.6600    1.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7539    3.4697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3931   -1.7066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7539    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6025   -0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    2.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    2.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    3.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5910   -1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8706   -0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6600    2.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7752   -1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0731   -2.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6515   -3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.8151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2118   -0.2242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8213    0.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910    3.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    4.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    2.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    0.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.3933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1744   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988    0.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.6849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1957    3.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    1.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.5203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -1.4894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1458   -3.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0101   -3.9755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1573   -3.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  0  0  0  0
  5 24  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  2  0  0  0  0
  7 19  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  2  0  0  0  0
 12 21  1  0  0  0  0
 13 19  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 19 26  2  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44223970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
541

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAEix/AAAHgQAAAAADAzF3ge3//cIFAikAyZjZACC+KlxKrgJ2DQ+7JidbqLk+du0NCpswBPu6CeQwPAOqAADAAACQABQAAYAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylthiazol-4-yl)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methyl-4-thiazolyl)methyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(1,3-benzodioxol-5-yl)-<I>N</I>-methyl-<I>N</I>-[(2-methyl-1,3-thiazol-4-yl)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[6-(1,3-benzodioxol-5-yl)quinazolin-4-yl]-methyl-[(2-methylthiazol-4-yl)methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18N4O2S/c1-13-24-16(10-28-13)9-25(2)21-17-7-14(3-5-18(17)22-11-23-21)15-4-6-19-20(8-15)27-12-26-19/h3-8,10-11H,9,12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PMDAVRLCSZSLRH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
390.11504700

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
390.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=CS1)CN(C)C2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=CS1)CN(C)C2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5

> <PUBCHEM_CACTVS_TPSA>
88.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.11504700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  26  8
1  27  8
10  11  8
10  15  8
12  17  8
12  21  8
14  16  8
15  16  8
17  18  8
18  22  8
19  26  8
21  23  8
22  23  8
5  24  8
5  9  8
6  14  8
6  24  8
7  19  8
7  27  8
8  11  8
8  14  8
8  9  8

$$$$