
 CHEMBL3963436

 40 41  0  0  0  0  0  0  0  0999 V2000
    4.1033   -1.3907    4.6021 C   0  0  0  0  0
    2.9605   -0.5821    4.1675 N   0  0  0  0  0
    2.2340   -0.0895    5.3406 C   0  0  0  0  0
    3.3954    0.5626    3.3411 C   0  0  0  0  0
    3.9411    0.1668    2.0099 C   0  0  0  0  0
    3.6338   -0.8283    1.1043 C   0  0  0  0  0
    4.5057   -0.6547    0.0037 C   0  0  0  0  0
    5.2835    0.4476    0.2928 C   0  0  0  0  0
    4.9506    0.9437    1.5194 O   0  0  0  0  0
    6.3736    1.1452   -0.4302 C   0  0  0  0  0
    5.7074    2.2454   -1.7190 S   0  0  0  0  0
    7.2909    2.9679   -2.2763 C   0  0  0  0  0
    7.1538    3.7516   -3.5863 C   0  0  0  0  0
    6.7781    2.8564   -4.6698 N   0  0  0  0  0
    6.8957    3.3811   -5.9453 C   0  0  0  0  0
    5.9638    2.9922   -6.8248 N   0  0  0  0  0
    6.0960    3.4350   -8.0900 C   0  0  0  0  0
    7.1204    4.2465   -8.5067 C   0  0  0  0  0
    8.0179    4.5972   -7.5307 C   0  0  0  0  0
    7.9233    4.1851   -6.2530 N   0  0  0  0  0
    4.6226   -1.8412    3.7500 H   0  0  0  0  0
    3.7629   -2.2260    5.2249 H   0  0  0  0  0
    4.8290   -0.8069    5.1798 H   0  0  0  0  0
    1.8706   -0.9256    5.9484 H   0  0  0  0  0
    1.3497    0.4817    5.0363 H   0  0  0  0  0
    2.8575    0.5521    5.9743 H   0  0  0  0  0
    4.1315    1.1720    3.8820 H   0  0  0  0  0
    2.5326    1.2114    3.1400 H   0  0  0  0  0
    2.8723   -1.5845    1.2358 H   0  0  0  0  0
    4.5561   -1.2502   -0.8972 H   0  0  0  0  0
    7.0316    0.4070   -0.9004 H   0  0  0  0  0
    6.9724    1.7368    0.2704 H   0  0  0  0  0
    8.0170    2.1587   -2.4113 H   0  0  0  0  0
    7.6589    3.6337   -1.4891 H   0  0  0  0  0
    8.1264    4.2202   -3.7805 H   0  0  0  0  0
    6.4149    4.5561   -3.4804 H   0  0  0  0  0
    5.8379    2.4791   -4.5904 H   0  0  0  0  0
    5.3285    3.0978   -8.7808 H   0  0  0  0  0
    7.2161    4.5823   -9.5292 H   0  0  0  0  0
    8.8695    5.2338   -7.7498 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3963436

>  <PubChem CID>
134151044

>  <Formula>
C14H20N4OS

>  <Molecular Weight>
292.401000

>  <IUPAC Name>
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyrimidin-2-amine

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C)CC1=CC=C(O1)CSCCNC2=NC=CC=N2

>  <Isomeric SMILES>
CN(C)CC1=CC=C(O1)CSCCNC2=NC=CC=N2

>  <InChI Std. ID>
InChI=1S/C14H20N4OS/c1-18(2)10-12-4-5-13(19-12)11-20-9-8-17-14-15-6-3-7-16-14/h3-7H,8-11H2,1-2H3,(H,15,16,17)

>  <InChI Key>
HOYUJCRHOOCRBJ-UHFFFAOYSA-N

