
 CHEMBL29907

 53 55  0  0  0  0  0  0  0  0999 V2000
    0.3009    0.3923   -0.1076 C   0  0  0  0  0
    1.4542    0.4699    0.7216 O   0  0  0  0  0
    2.1632    1.6421    0.6705 C   0  0  0  0  0
    3.5101    1.5897    1.0569 C   0  0  0  0  0
    4.2888    2.7547    1.0111 C   0  0  0  0  0
    3.7570    3.9812    0.6229 C   0  0  0  0  0
    2.4037    4.0375    0.2871 C   0  0  0  0  0
    1.6109    2.8676    0.3059 C   0  0  0  0  0
    1.9345    5.3024   -0.0629 C   0  0  0  0  0
    2.7168    6.3816   -0.1182 N   0  0  0  0  0
    4.0053    6.2218    0.1965 C   0  0  0  0  0
    4.5478    5.0624    0.5832 N   0  0  0  0  0
    4.8657    7.3113    0.1376 N   0  0  0  0  0
    4.2507    8.5674    0.5520 C   0  0  0  0  0
    5.2192    9.7408    0.3907 C   0  0  0  0  0
    6.7190    9.5320    1.4118 S   0  0  0  0  0
    7.7194   11.2933    1.0540 S   0  0  0  0  0
    8.2953   11.1305   -0.6798 C   0  0  0  0  0
    9.1056    9.8701   -0.9857 C   0  0  0  0  0
   10.3232    9.7603   -0.2148 N   0  0  0  0  0
   11.4482   10.4992   -0.5076 C   0  0  0  0  0
   11.4920   11.2749   -1.4592 O   0  0  0  0  0
   12.5572   10.2652    0.3906 C   0  0  0  0  0
   13.8680   10.6995    0.3437 C   0  0  0  0  0
   14.5208   10.1485    1.4715 C   0  0  0  0  0
   13.5687    9.4241    2.1484 C   0  0  0  0  0
   12.3762    9.4803    1.5013 O   0  0  0  0  0
    0.5924    5.5315   -0.3931 N   0  0  0  0  0
    3.9913    0.3546    1.4120 O   0  0  0  0  0
    5.1665    0.3274    2.2105 C   0  0  0  0  0
   -0.0327   -0.6496   -0.1220 H   0  0  0  0  0
    0.5268    0.6853   -1.1392 H   0  0  0  0  0
   -0.5164    0.9950    0.3017 H   0  0  0  0  0
    5.3454    2.7295    1.2611 H   0  0  0  0  0
    0.5654    2.9446    0.0270 H   0  0  0  0  0
    5.6907    7.0475    0.6699 H   0  0  0  0  0
    3.9058    8.5038    1.5919 H   0  0  0  0  0
    3.3780    8.7896   -0.0757 H   0  0  0  0  0
    4.7135   10.6677    0.6802 H   0  0  0  0  0
    5.5209    9.8188   -0.6593 H   0  0  0  0  0
    8.8930   12.0224   -0.8945 H   0  0  0  0  0
    7.4189   11.1755   -1.3346 H   0  0  0  0  0
    9.3783    9.8797   -2.0475 H   0  0  0  0  0
    8.5243    8.9584   -0.8187 H   0  0  0  0  0
   10.3329    9.2112    0.6383 H   0  0  0  0  0
   14.2902   11.3283   -0.4287 H   0  0  0  0  0
   15.5570   10.2653    1.7559 H   0  0  0  0  0
   13.5805    8.8371    3.0565 H   0  0  0  0  0
    0.5076    6.5272   -0.5857 H   0  0  0  0  0
   -0.0200    5.2535    0.3660 H   0  0  0  0  0
    5.3068   -0.7001    2.5609 H   0  0  0  0  0
    5.0654    0.9693    3.0920 H   0  0  0  0  0
    6.0472    0.5996    1.6210 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
 29 30  1  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
 30 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL29907

>  <PubChem CID>
44277158

>  <Formula>
C19H23N5O4S2

>  <Molecular Weight>
449.544000

>  <IUPAC Name>
N-[2-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyldisulfanyl]ethyl]furan-2-carboxamide

>  <XlogP>
2.600

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)NCCSSCCNC(=O)C3=CC=CO3)N)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)NCCSSCCNC(=O)C3=CC=CO3)N)OC

>  <InChI Std. ID>
InChI=1S/C19H23N5O4S2/c1-26-15-10-12-13(11-16(15)27-2)23-19(24-17(12)20)22-6-9-30-29-8-5-21-18(25)14-4-3-7-28-14/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,21,25)(H3,20,22,23,24)

>  <InChI Key>
FNKMCGSVNLLYKM-UHFFFAOYSA-N

