16193462
  -OEChem-05072410262D

 64 67  0     0  0  0  0  0  0999 V2000
    6.3981    5.9400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -6.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    5.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    5.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -6.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196   -2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181   -3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -1.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -1.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728   -2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742   -1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1913   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    6.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    4.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1503   -7.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7703   -6.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    5.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  2  0  0  0  0
  2 13  2  0  0  0  0
  3 22  1  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  6 55  1  0  0  0  0
  7 25  2  0  0  0  0
  7 30  1  0  0  0  0
  8 27  1  0  0  0  0
  8 30  1  0  0  0  0
  8 58  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  2  0  0  0  0
 20 53  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 32  1  0  0  0  0
 28 57  1  0  0  0  0
 29 33  1  0  0  0  0
 29 59  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 33  2  0  0  0  0
 32 60  1  0  0  0  0
 33 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16193462

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
694

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgQQAAAADAzBmAYzxoPABACsAidydACCCAEhIgkJiIEubJiMZrLE+ZuUMChm1hvI6CeY2AMOAAAAAgACAAAAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[(2-thioxo-1H-quinazolin-4-yl)amino]hexan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(3-methoxyphenyl)-1-piperazinyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1-hexanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[(2-sulfanylidene-1<I>H</I>-quinazolin-4-yl)amino]hexan-1-one

> <PUBCHEM_IUPAC_NAME>
1-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(3-methoxyphenyl)piperazino]-6-[(2-thioxo-1H-quinazolin-4-yl)amino]hexan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H31N5O2S/c1-32-20-9-7-8-19(18-20)29-14-16-30(17-15-29)23(31)12-3-2-6-13-26-24-21-10-4-5-11-22(21)27-25(33)28-24/h4-5,7-11,18H,2-3,6,12-17H2,1H3,(H2,26,27,28,33)

> <PUBCHEM_IUPAC_INCHIKEY>
DBNFHJVQEYBEQY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
465.21984642

> <PUBCHEM_MOLECULAR_FORMULA>
C25H31N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
465.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)N2CCN(CC2)C(=O)CCCCCNC3=NC(=S)NC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)N2CCN(CC2)C(=O)CCCCCNC3=NC(=S)NC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.21984642

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
16  19  8
16  20  8
19  22  8
20  23  8
22  24  8
23  24  8
25  26  8
26  27  8
26  28  8
27  29  8
28  32  8
29  33  8
32  33  8
7  25  8
7  30  8
8  27  8
8  30  8

$$$$