
 CHEMBL3235715

 63 64  0  0  0  0  0  0  0  0999 V2000
    1.7586   -1.2867    0.9648 C   0  0  0  0  0
    3.1164   -0.7389    0.5599 C   0  0  0  0  0
    3.0819    1.0789    0.6317 S   0  0  0  0  0
    4.7874    1.4123    0.1313 C   0  0  0  0  0
    5.7261    1.7820    1.1114 C   0  0  0  0  0
    7.0301    1.9315    0.8183 N   0  0  0  0  0
    7.4085    1.7133   -0.4452 C   0  0  0  0  0
    6.5818    1.3833   -1.4497 N   0  0  0  0  0
    5.2678    1.2538   -1.1793 C   0  0  0  0  0
    4.4159    0.9130   -2.2559 N   0  0  0  0  0
    3.4678    1.9985   -2.6158 C   0  0  0  0  0
    4.0653    3.1055   -3.4984 C   0  0  0  0  0
    3.0501    4.0811   -3.7621 O   0  0  0  0  0
    3.5093    5.0884   -4.6539 C   0  0  0  0  0
    5.0915    0.3022   -3.4226 C   0  0  0  0  0
    5.5951   -1.1208   -3.1637 C   0  0  0  0  0
    6.1616   -1.6244   -4.3806 O   0  0  0  0  0
    6.6455   -2.9519   -4.2293 C   0  0  0  0  0
    8.8721    1.7930   -0.7471 C   0  0  0  0  0
    5.2694    2.0280    2.4278 N   0  0  0  0  0
    5.8941    2.5308    3.5854 C   0  0  0  0  0
    5.2866    2.3587    4.8454 C   0  0  0  0  0
    5.8457    2.8919    6.0151 C   0  0  0  0  0
    7.0273    3.6397    5.9615 C   0  0  0  0  0
    7.6432    3.8064    4.7136 C   0  0  0  0  0
    7.0819    3.2661    3.5475 C   0  0  0  0  0
    7.6699    4.2467    7.1974 C   0  0  0  0  0
    6.6619    4.8211    8.1983 C   0  0  0  0  0
    8.5812    3.2264    7.8813 C   0  0  0  0  0
    3.6622    1.3753    5.0165 Br  0  0  0  0  0
    1.7774   -2.3807    0.9460 H   0  0  0  0  0
    0.9723   -0.9573    0.2763 H   0  0  0  0  0
    1.4847   -0.9780    1.9791 H   0  0  0  0  0
    3.3622   -1.0728   -0.4517 H   0  0  0  0  0
    3.8839   -1.1114    1.2446 H   0  0  0  0  0
    3.0130    2.4712   -1.7391 H   0  0  0  0  0
    2.6211    1.5448   -3.1489 H   0  0  0  0  0
    4.4122    2.6928   -4.4512 H   0  0  0  0  0
    4.9101    3.5880   -2.9939 H   0  0  0  0  0
    2.7074    5.8192   -4.7883 H   0  0  0  0  0
    3.7502    4.6528   -5.6276 H   0  0  0  0  0
    4.3835    5.5991   -4.2408 H   0  0  0  0  0
    5.9076    0.9305   -3.8040 H   0  0  0  0  0
    4.3738    0.2379   -4.2528 H   0  0  0  0  0
    4.7610   -1.7636   -2.8570 H   0  0  0  0  0
    6.3566   -1.1371   -2.3775 H   0  0  0  0  0
    7.1058   -3.2569   -5.1718 H   0  0  0  0  0
    5.8203   -3.6326   -4.0066 H   0  0  0  0  0
    7.4011   -2.9992   -3.4403 H   0  0  0  0  0
    9.0493    1.8365   -1.8259 H   0  0  0  0  0
    9.3791    0.9097   -0.3453 H   0  0  0  0  0
    9.3059    2.6878   -0.2892 H   0  0  0  0  0
    4.4236    1.5000    2.6287 H   0  0  0  0  0
    5.3483    2.7213    6.9655 H   0  0  0  0  0
    8.5699    4.3719    4.6298 H   0  0  0  0  0
    7.5875    3.4527    2.6055 H   0  0  0  0  0
    8.2930    5.0905    6.8729 H   0  0  0  0  0
    6.0613    4.0389    8.6756 H   0  0  0  0  0
    5.9771    5.5237    7.7098 H   0  0  0  0  0
    7.1825    5.3624    8.9968 H   0  0  0  0  0
    8.0184    2.3523    8.2286 H   0  0  0  0  0
    9.0808    3.6726    8.7486 H   0  0  0  0  0
    9.3582    2.8710    7.1961 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 30  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3235715

>  <PubChem CID>
90670810

>  <Formula>
C22H33BrN4O2S

>  <Molecular Weight>
497.496000

>  <IUPAC Name>
6-N-(2-bromo-4-propan-2-ylphenyl)-5-ethylsulfanyl-4-N,4-N-bis(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCSC1=C(N=C(N=C1N(CCOC)CCOC)C)NC2=C(C=C(C=C2)C(C)C)Br

>  <Isomeric SMILES>
CCSC1=C(N=C(N=C1N(CCOC)CCOC)C)NC2=C(C=C(C=C2)C(C)C)Br

>  <InChI Std. ID>
InChI=1S/C22H33BrN4O2S/c1-7-30-20-21(26-19-9-8-17(15(2)3)14-18(19)23)24-16(4)25-22(20)27(10-12-28-5)11-13-29-6/h8-9,14-15H,7,10-13H2,1-6H3,(H,24,25,26)

>  <InChI Key>
BATBNNVBDQQJLX-UHFFFAOYSA-N

