
 AC1LLNFY

 43 46  0  0  0  0  0  0  0  0999 V2000
   10.4639   -4.7445    4.1175 C   0  0  0  0  0
    9.6944   -4.5928    2.8500 C   0  0  0  0  0
   10.1833   -4.5805    1.5615 C   0  0  0  0  0
    9.1459   -4.4357    0.5978 C   0  0  0  0  0
    7.8897   -4.3397    1.1716 C   0  0  0  0  0
    7.9972   -4.4028    2.8762 S   0  0  0  0  0
    6.6273   -4.2032    0.4466 C   0  0  0  0  0
    6.6188   -4.1502   -0.7880 O   0  0  0  0  0
    5.3227   -4.0679    1.2321 C   0  0  0  0  0
    3.9068   -4.7666    0.3193 S   0  0  0  0  0
    4.5035   -6.4121    0.0829 C   0  0  0  0  0
    5.2463   -6.8786    1.0362 N   0  0  0  0  0
    5.6726   -8.2038    0.9649 C   0  0  0  0  0
    6.5220   -8.6904    1.9624 C   0  0  0  0  0
    6.9613  -10.0161    1.9382 C   0  0  0  0  0
    6.5517  -10.8671    0.9131 C   0  0  0  0  0
    5.7014  -10.3912   -0.0849 C   0  0  0  0  0
    5.2644   -9.0603   -0.0506 C   0  0  0  0  0
    4.3830   -8.5172   -1.1018 C   0  0  0  0  0
    4.0075   -9.2892   -1.9838 O   0  0  0  0  0
    4.0799   -7.1521   -1.0202 N   0  0  0  0  0
    3.3731   -6.5701   -2.1212 C   0  0  0  0  0
    3.9056   -5.4724   -2.8137 C   0  0  0  0  0
    3.2240   -4.9180   -3.8992 C   0  0  0  0  0
    2.0053   -5.4563   -4.3061 C   0  0  0  0  0
    1.4744   -6.5581   -3.6386 C   0  0  0  0  0
    2.1602   -7.1199   -2.5589 C   0  0  0  0  0
   11.0126   -5.6925    4.1123 H   0  0  0  0  0
    9.8194   -4.7352    5.0024 H   0  0  0  0  0
   11.1886   -3.9300    4.2189 H   0  0  0  0  0
   11.2346   -4.6783    1.3173 H   0  0  0  0  0
    9.3059   -4.4092   -0.4750 H   0  0  0  0  0
    5.1384   -3.0025    1.4025 H   0  0  0  0  0
    5.3613   -4.5656    2.2024 H   0  0  0  0  0
    6.8412   -8.0301    2.7651 H   0  0  0  0  0
    7.6224  -10.3826    2.7198 H   0  0  0  0  0
    6.8952  -11.8987    0.8894 H   0  0  0  0  0
    5.3861  -11.0533   -0.8886 H   0  0  0  0  0
    4.8711   -5.0535   -2.5383 H   0  0  0  0  0
    3.6509   -4.0711   -4.4301 H   0  0  0  0  0
    1.4745   -5.0238   -5.1503 H   0  0  0  0  0
    0.5283   -6.9857   -3.9602 H   0  0  0  0  0
    1.7303   -7.9823   -2.0548 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 11 21  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 39  1  0  0  0
 24 25  2  0  0  0
 24 40  1  0  0  0
 25 26  1  0  0  0
 25 41  1  0  0  0
 26 27  2  0  0  0
 26 42  1  0  0  0
 27 43  1  0  0  0
M  END

>  <Chemical Name>
AC1LLNFY

>  <PubChem CID>
1070244

>  <Formula>
C21H16N2O2S2

>  <Molecular Weight>
392.491000

>  <IUPAC Name>
2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(S1)C(=O)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC=C(S1)C(=O)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H16N2O2S2/c1-14-11-12-19(27-14)18(24)13-26-21-22-17-10-6-5-9-16(17)20(25)23(21)15-7-3-2-4-8-15/h2-12H,13H2,1H3

>  <InChI Key>
ACCPBDSGHDRJJU-UHFFFAOYSA-N

