59829352
  -OEChem-05132409282D

 38 41  0     0  0  0  0  0  0999 V2000
    2.0000    2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.6953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    2.8940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  5 18  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  2  0  0  0  0
  7 23  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  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
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59829352

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
404

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oABEAAAAAAAAAAAAAAAAASAAAAA8WIAAAAAAAFgB/AAAHgYQAAAADAjh3gYx8bdIFAikAyZiZACDoKkhCrBJmDw4ZJiKKCLg2dGHJAxokAL4yCcQgMAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-chloro-4-morpholino-thieno[3,2-d]pyrimidin-6-yl)aniline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-chloro-4-(4-morpholinyl)-6-thieno[3,2-d]pyrimidinyl]aniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)aniline

> <PUBCHEM_IUPAC_NAME>
4-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)aniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-chloranyl-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl)aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(2-chloro-4-morpholino-thieno[3,2-d]pyrimidin-6-yl)phenyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15ClN4OS/c17-16-19-12-9-13(10-1-3-11(18)4-2-10)23-14(12)15(20-16)21-5-7-22-8-6-21/h1-4,9H,5-8,18H2

> <PUBCHEM_IUPAC_INCHIKEY>
FRHSTJNRADZIBT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
346.0655100

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15ClN4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
346.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C2=NC(=NC3=C2SC(=C3)C4=CC=C(C=C4)N)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C2=NC(=NC3=C2SC(=C3)C4=CC=C(C=C4)N)Cl

> <PUBCHEM_CACTVS_TPSA>
92.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.0655100

> <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>
12  13  8
13  14  8
14  16  8
15  16  8
17  19  8
17  20  8
19  21  8
2  13  8
2  15  8
20  22  8
21  23  8
22  23  8
5  12  8
5  18  8
6  14  8
6  18  8

$$$$