24671651
  -OEChem-04252415072D

 51 55  0     0  0  0  0  0  0999 V2000
    2.0000    1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3122   -3.4028    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2895    0.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.7321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -2.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -3.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3122   -1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0566   -1.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8958   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0071   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5946    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7514   -0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5452    0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2400    0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750   -0.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750    0.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174   -0.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -1.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    1.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    1.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    0.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -0.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970   -3.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    4.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    4.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610    0.0456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1349   -2.0428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    1.1275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3407   -0.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0474   -0.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8293    0.3748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4326    1.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  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 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  2  0  0  0  0
  7 16  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 39  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24671651

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABEAAAAAAAAAAAAAAAAASAAAAA8eIEAAAAAAFgB/AAAHgYAAAAADA7F2ia399cIFAikAiZjZACD2KlxL7gJ2DAubpiMbiLl+9vUNCxswBPo6CeQwPAOoAAAAAAAABBAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-(2-chlorophenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-(2-chlorophenyl)-1-piperazinyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-(2-chlorophenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine

> <PUBCHEM_IUPAC_NAME>
4-[4-(2-chlorophenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-(2-chlorophenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(2-chlorophenyl)piperazino]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21ClN4OS/c1-29-17-8-6-16(7-9-17)18-14-30-23-21(18)22(25-15-26-23)28-12-10-27(11-13-28)20-5-3-2-4-19(20)24/h2-9,14-15H,10-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
CQVBKWSQOMDHSP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
436.1124602

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21ClN4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
437.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=CSC3=NC=NC(=C23)N4CCN(CC4)C5=CC=CC=C5Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=CSC3=NC=NC(=C23)N4CCN(CC4)C5=CC=CC=C5Cl

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.1124602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  14  8
13  17  8
13  18  8
14  15  8
14  16  8
15  20  8
17  22  8
18  23  8
19  25  8
19  26  8
2  16  8
2  20  8
22  24  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8
6  12  8
6  21  8
7  16  8
7  21  8

$$$$