68024119
  -OEChem-04252422552D

 43 45  0     0  0  0  0  0  0999 V2000
    6.4551    4.0684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0731    4.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641    5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7641    5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    2.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    1.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    2.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -2.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -3.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -4.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628    3.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1285    5.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997    5.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -5.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181   -5.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68024119

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
347

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAACx/AAAHgQQAAAADAjl3gaz8fbIFAikAyZiZACDgKkhCrBJmLg4ZJiKKKLg2dGFJAhokAL4yCcQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4-(2-methoxyethyl)-N2-[2-(2-thienyl)ethyl]quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N4-(2-methoxyethyl)-N2-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>N</I>-(2-methoxyethyl)-2-<I>N</I>-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
4-N-(2-methoxyethyl)-2-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N4-(2-methoxyethyl)-N2-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methoxyethyl-[2-[2-(2-thienyl)ethylamino]quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N4OS/c1-22-11-10-18-16-14-6-2-3-7-15(14)20-17(21-16)19-9-8-13-5-4-12-23-13/h2-7,12H,8-11H2,1H3,(H2,18,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
MMIOLXSLRRWSGF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
328.13578245

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
328.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCNC1=NC(=NC2=CC=CC=C21)NCCC3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCNC1=NC(=NC2=CC=CC=C21)NCCC3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
87.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.13578245

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  14  8
1  22  8
11  16  8
14  20  8
15  18  8
16  19  8
18  19  8
20  21  8
21  22  8
5  12  8
5  9  8
6  11  8
6  12  8
7  11  8
7  15  8
7  9  8

$$$$