
 MLS002157455

 61 65  0  0  0  0  0  0  0  0999 V2000
    1.2015    0.7936    0.8448 C   0  0  0  0  0
    2.5960    0.4086    0.4650 C   0  0  0  0  0
    3.6375    1.3182    0.3190 C   0  0  0  0  0
    5.1305    0.5437    0.0254 S   0  0  0  0  0
    4.4115   -0.9938    0.0252 C   0  0  0  0  0
    5.1825   -2.0762   -0.1520 N   0  0  0  0  0
    4.4875   -3.2188   -0.1528 C   0  0  0  0  0
    3.1489   -3.3186   -0.0544 N   0  0  0  0  0
    2.3835   -2.2105    0.0919 C   0  0  0  0  0
    3.0372   -0.9574    0.2027 C   0  0  0  0  0
    0.9759   -2.3491    0.0607 N   0  0  0  0  0
    0.4746   -2.7522    1.3941 C   0  0  0  0  0
   -1.0633   -2.8008    1.3374 C   0  0  0  0  0
   -1.5449   -3.8121    0.3416 N   0  0  0  0  0
   -0.9551   -3.5431   -1.0159 C   0  0  0  0  0
    0.5827   -3.3593   -0.9682 C   0  0  0  0  0
   -1.5045   -5.4302    0.8796 S   0  0  0  0  0
   -0.3198   -6.0610    0.3381 O   0  0  0  0  0
   -1.7830   -5.4472    2.2979 O   0  0  0  0  0
   -2.9245   -6.1410    0.0803 C   0  0  0  0  0
   -2.7818   -7.2431   -0.7665 C   0  0  0  0  0
   -3.9213   -7.8441   -1.3043 C   0  0  0  0  0
   -5.1891   -7.3446   -0.9973 C   0  0  0  0  0
   -5.3250   -6.2402   -0.1545 C   0  0  0  0  0
   -4.1920   -5.6359    0.3897 C   0  0  0  0  0
    5.2823   -4.5129   -0.2723 C   0  0  0  0  0
    5.4320   -5.0421   -1.6430 N   0  0  0  0  0
    6.1921   -4.1491   -2.5191 C   0  0  0  0  0
    6.5304   -5.0565   -3.6909 C   0  0  0  0  0
    6.6479   -6.4502   -3.0859 C   0  0  0  0  0
    6.1761   -6.3031   -1.6458 C   0  0  0  0  0
    3.6157    2.8100    0.4142 C   0  0  0  0  0
    0.7853    0.0934    1.5721 H   0  0  0  0  0
    0.5527    0.8266   -0.0336 H   0  0  0  0  0
    1.1780    1.7747    1.3314 H   0  0  0  0  0
    0.7731   -2.0262    2.1581 H   0  0  0  0  0
    0.8770   -3.7294    1.6903 H   0  0  0  0  0
   -1.4889   -2.9973    2.3255 H   0  0  0  0  0
   -1.4575   -1.8231    1.0288 H   0  0  0  0  0
   -1.2215   -4.3440   -1.7146 H   0  0  0  0  0
   -1.4205   -2.6275   -1.4014 H   0  0  0  0  0
    1.0503   -4.3302   -0.7686 H   0  0  0  0  0
    0.9228   -3.0261   -1.9571 H   0  0  0  0  0
   -1.7998   -7.6542   -0.9893 H   0  0  0  0  0
   -3.8240   -8.7141   -1.9498 H   0  0  0  0  0
   -6.0749   -7.8255   -1.4065 H   0  0  0  0  0
   -6.3145   -5.8625    0.0914 H   0  0  0  0  0
   -4.2983   -4.7920    1.0672 H   0  0  0  0  0
    4.7648   -5.2634    0.3393 H   0  0  0  0  0
    6.2644   -4.3560    0.1939 H   0  0  0  0  0
    7.1144   -3.7947   -2.0416 H   0  0  0  0  0
    5.6074   -3.2843   -2.8480 H   0  0  0  0  0
    5.7211   -5.0445   -4.4312 H   0  0  0  0  0
    7.4514   -4.7490   -4.1957 H   0  0  0  0  0
    6.0216   -7.1575   -3.6407 H   0  0  0  0  0
    7.6805   -6.8136   -3.1229 H   0  0  0  0  0
    5.5496   -7.1466   -1.3388 H   0  0  0  0  0
    7.0489   -6.2624   -0.9812 H   0  0  0  0  0
    2.6177    3.2079    0.2065 H   0  0  0  0  0
    4.2978    3.2666   -0.3118 H   0  0  0  0  0
    3.9127    3.1313    1.4176 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 27 31  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
 30 31  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
MLS002157455

>  <PubChem CID>
16308431

>  <Formula>
C23H29N5O2S2

>  <Molecular Weight>
471.638000

>  <IUPAC Name>
4-[4-(benzenesulfonyl)piperazin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(SC2=NC(=NC(=C12)N3CCN(CC3)S(=O)(=O)C4=CC=CC=C4)CN5CCCC5)C

>  <Isomeric SMILES>
CC1=C(SC2=NC(=NC(=C12)N3CCN(CC3)S(=O)(=O)C4=CC=CC=C4)CN5CCCC5)C

>  <InChI Std. ID>
InChI=1S/C23H29N5O2S2/c1-17-18(2)31-23-21(17)22(24-20(25-23)16-26-10-6-7-11-26)27-12-14-28(15-13-27)32(29,30)19-8-4-3-5-9-19/h3-5,8-9H,6-7,10-16H2,1-2H3

>  <InChI Key>
AALMOIACVXSIMR-UHFFFAOYSA-N

