
 CHEMBL565654

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.3910    4.3445    2.6402 C   0  0  0  0  0
    2.7348    4.0274    2.2994 O   0  0  0  0  0
    3.3256    4.7982    1.3355 C   0  0  0  0  0
    2.7635    5.9153    0.7233 C   0  0  0  0  0
    3.4788    6.6053   -0.2550 C   0  0  0  0  0
    4.7557    6.1777   -0.6279 C   0  0  0  0  0
    5.3518    5.0565   -0.0268 C   0  0  0  0  0
    4.6123    4.3858    0.9650 C   0  0  0  0  0
    6.6926    4.5894   -0.4369 C   0  0  0  0  0
    6.9696    3.2229   -0.6070 C   0  0  0  0  0
    8.2451    2.7534   -1.0234 C   0  0  0  0  0
    9.2610    3.6757   -1.2954 C   0  0  0  0  0
    8.9911    5.0257   -1.1214 C   0  0  0  0  0
    7.7372    5.4829   -0.6954 C   0  0  0  0  0
   10.4749    3.3132   -1.7211 N   0  0  0  0  0
   10.6791    2.0030   -1.8918 C   0  0  0  0  0
    9.7967    1.0255   -1.6604 N   0  0  0  0  0
    8.5856    1.3993   -1.2120 C   0  0  0  0  0
    7.6191    0.4047   -0.9613 N   0  0  0  0  0
    8.0619   -0.9676   -1.1880 C   0  0  0  0  0
    6.9640   -1.9639   -0.9262 C   0  0  0  0  0
    5.9579   -2.3658   -1.7839 C   0  0  0  0  0
    5.0887   -3.3247   -1.1891 C   0  0  0  0  0
    5.4546   -3.6169    0.1057 C   0  0  0  0  0
    6.8362   -2.7373    0.5976 S   0  0  0  0  0
    1.0504    3.6103    3.3767 H   0  0  0  0  0
    0.7318    4.2705    1.7687 H   0  0  0  0  0
    1.3266    5.3349    3.1022 H   0  0  0  0  0
    1.7736    6.2750    0.9823 H   0  0  0  0  0
    3.0390    7.4748   -0.7368 H   0  0  0  0  0
    5.2755    6.7232   -1.4124 H   0  0  0  0  0
    5.0369    3.5207    1.4706 H   0  0  0  0  0
    6.1718    2.4983   -0.4479 H   0  0  0  0  0
    9.7770    5.7485   -1.3267 H   0  0  0  0  0
    7.5934    6.5535   -0.5687 H   0  0  0  0  0
   11.6570    1.7037   -2.2523 H   0  0  0  0  0
    7.2612    0.5141   -0.0167 H   0  0  0  0  0
    8.9281   -1.2012   -0.5545 H   0  0  0  0  0
    8.3790   -1.0897   -2.2326 H   0  0  0  0  0
    5.8517   -1.9828   -2.7922 H   0  0  0  0  0
    4.2364   -3.7735   -1.6847 H   0  0  0  0  0
    4.9747   -4.3030    0.7902 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  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 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 32  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL565654

>  <PubChem CID>
3235398

>  <Formula>
C20H17N3OS

>  <Molecular Weight>
347.436000

>  <IUPAC Name>
6-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC(=C1)C2=CC3=C(C=C2)N=CN=C3NCC4=CC=CS4

>  <Isomeric SMILES>
COC1=CC=CC(=C1)C2=CC3=C(C=C2)N=CN=C3NCC4=CC=CS4

>  <InChI Std. ID>
InChI=1S/C20H17N3OS/c1-24-16-5-2-4-14(10-16)15-7-8-19-18(11-15)20(23-13-22-19)21-12-17-6-3-9-25-17/h2-11,13H,12H2,1H3,(H,21,22,23)

>  <InChI Key>
ACIBITXFBJEMDM-UHFFFAOYSA-N

