
 SMR000131240

 59 61  0  0  0  0  0  0  0  0999 V2000
    6.5317    9.5762    2.1237 C   0  0  0  0  0
    7.0117    8.6372    1.0225 C   0  0  0  0  0
    6.1142    7.3915    0.8331 C   0  0  0  0  0
    6.0345    6.5346    2.1157 C   0  0  0  0  0
    5.1058    5.3365    1.9399 C   0  0  0  0  0
    5.4540    4.5498    0.6843 C   0  0  0  0  0
    5.5269    5.4758   -0.5305 C   0  0  0  0  0
    6.4782    6.5914   -0.3723 N   0  0  0  0  0
    7.8911    6.1585   -0.3959 C   0  0  0  0  0
    8.3540    5.3863   -1.6601 C   0  0  0  0  0
    9.7877    5.0462   -1.5579 N   0  0  0  0  0
   10.0586    3.9292   -0.7545 C   0  0  0  0  0
    9.1912    3.1986   -0.2745 O   0  0  0  0  0
   11.4645    3.6635   -0.4184 C   0  0  0  0  0
   11.8057    2.6209    0.4476 C   0  0  0  0  0
   13.1240    2.4653    0.8935 C   0  0  0  0  0
   14.1209    3.3148    0.3775 C   0  0  0  0  0
   13.7671    4.3178   -0.5453 C   0  0  0  0  0
   12.4392    4.5016   -0.9215 C   0  0  0  0  0
   12.0805    5.5333   -1.7861 N   0  0  0  0  0
   10.7857    5.8470   -2.1111 C   0  0  0  0  0
   10.5771    7.1690   -3.1211 S   0  0  0  0  0
   15.4616    3.3359    0.6624 O   0  0  0  0  0
   15.9770    2.4473    1.6480 C   0  0  0  0  0
   17.4330    2.8086    1.8907 C   0  0  0  0  0
   13.4607    1.4655    1.7652 O   0  0  0  0  0
   12.5338    1.1571    2.8139 C   0  0  0  0  0
   13.1117    1.6047    4.1442 C   0  0  0  0  0
    7.1023   10.5102    2.0945 H   0  0  0  0  0
    6.6811    9.1361    3.1145 H   0  0  0  0  0
    5.4718    9.8205    2.0063 H   0  0  0  0  0
    8.0410    8.3480    1.2625 H   0  0  0  0  0
    7.0422    9.2006    0.0814 H   0  0  0  0  0
    5.1034    7.7813    0.6427 H   0  0  0  0  0
    5.6535    7.1316    2.9516 H   0  0  0  0  0
    7.0329    6.1882    2.4081 H   0  0  0  0  0
    5.1583    4.6872    2.8208 H   0  0  0  0  0
    4.0699    5.6917    1.8683 H   0  0  0  0  0
    6.4064    4.0260    0.8261 H   0  0  0  0  0
    4.6937    3.7788    0.5148 H   0  0  0  0  0
    5.7420    4.8933   -1.4316 H   0  0  0  0  0
    4.5297    5.8987   -0.7124 H   0  0  0  0  0
    8.1300    5.5675    0.4953 H   0  0  0  0  0
    8.5311    7.0462   -0.3481 H   0  0  0  0  0
    8.1503    5.9783   -2.5565 H   0  0  0  0  0
    7.7960    4.4503   -1.7687 H   0  0  0  0  0
   11.0200    1.9413    0.7650 H   0  0  0  0  0
   14.5461    4.9693   -0.9351 H   0  0  0  0  0
   12.8005    6.1338   -2.1748 H   0  0  0  0  0
   15.9200    1.4149    1.2870 H   0  0  0  0  0
   15.4427    2.5641    2.5954 H   0  0  0  0  0
   18.0027    2.7883    0.9563 H   0  0  0  0  0
   17.8913    2.1167    2.6033 H   0  0  0  0  0
   17.5118    3.8252    2.2910 H   0  0  0  0  0
   12.3973    0.0706    2.8180 H   0  0  0  0  0
   11.5462    1.6117    2.7017 H   0  0  0  0  0
   13.2990    2.6836    4.1386 H   0  0  0  0  0
   14.0680    1.1101    4.3393 H   0  0  0  0  0
   12.4214    1.3738    4.9610 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 21  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 16 26  1  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
M  END

>  <Chemical Name>
SMR000131240

>  <PubChem CID>
5056559

>  <Formula>
C21H31N3O3S

>  <Molecular Weight>
405.557000

>  <IUPAC Name>
6,7-diethoxy-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1CCCCN1CCN2C(=O)C3=CC(=C(C=C3NC2=S)OCC)OCC

>  <Isomeric SMILES>
CCC1CCCCN1CCN2C(=O)C3=CC(=C(C=C3NC2=S)OCC)OCC

>  <InChI Std. ID>
InChI=1S/C21H31N3O3S/c1-4-15-9-7-8-10-23(15)11-12-24-20(25)16-13-18(26-5-2)19(27-6-3)14-17(16)22-21(24)28/h13-15H,4-12H2,1-3H3,(H,22,28)

>  <InChI Key>
DIWHXHHRBNIPKP-UHFFFAOYSA-N

