
 CHEMBL3808576

 50 54  0  0  0  0  0  0  0  0999 V2000
    5.4577   -0.6790   -0.2662 C   0  0  0  0  0
    4.4757    0.1033   -1.1261 C   0  0  0  0  0
    4.5813    1.5721   -0.8743 C   0  0  0  0  0
    5.6845    2.2799   -1.0604 N   0  0  0  0  0
    5.3749    3.5646   -0.6919 C   0  0  0  0  0
    4.0466    3.6528   -0.3049 C   0  0  0  0  0
    3.5560    2.3771   -0.4203 N   0  0  0  0  0
    2.1788    2.0066   -0.1394 C   0  0  0  0  0
    2.0034    1.4826    1.2657 C   0  0  0  0  0
    2.1963    2.3275    2.3702 C   0  0  0  0  0
    2.0464    1.8626    3.6855 C   0  0  0  0  0
    1.6661    0.5324    3.9147 C   0  0  0  0  0
    1.4712   -0.3119    2.8102 C   0  0  0  0  0
    1.6303    0.1564    1.5016 C   0  0  0  0  0
    1.5559   -0.0027    5.2096 N   0  0  0  0  0
    1.7279    0.6878    6.4222 C   0  0  0  0  0
    1.5919   -0.0174    7.6292 C   0  0  0  0  0
    1.8060    0.6104    8.8582 C   0  0  0  0  0
    2.1713    1.9513    8.8981 C   0  0  0  0  0
    2.3265    2.6615    7.7080 C   0  0  0  0  0
    2.1153    2.0377    6.4688 C   0  0  0  0  0
    2.3482    3.0272    5.0030 S   0  0  0  0  0
    3.3795    4.7439    0.1172 N   0  0  0  0  0
    4.1573    5.8515    0.1732 C   0  0  0  0  0
    5.5087    5.8882   -0.1904 C   0  0  0  0  0
    6.1587    4.7283   -0.6490 C   0  0  0  0  0
    7.6056    4.7684   -1.0278 C   0  0  0  0  0
    3.5017    7.1046    0.6810 C   0  0  0  0  0
    5.3691   -1.7506   -0.4691 H   0  0  0  0  0
    5.2671   -0.5153    0.7995 H   0  0  0  0  0
    6.4912   -0.3814   -0.4729 H   0  0  0  0  0
    3.4666   -0.2741   -0.9418 H   0  0  0  0  0
    4.6923   -0.0855   -2.1845 H   0  0  0  0  0
    1.8690    1.2709   -0.8894 H   0  0  0  0  0
    1.5401    2.8847   -0.2919 H   0  0  0  0  0
    2.4767    3.3680    2.2066 H   0  0  0  0  0
    1.1967   -1.3531    2.9627 H   0  0  0  0  0
    1.4630   -0.5299    0.6748 H   0  0  0  0  0
    1.0985   -0.9013    5.2783 H   0  0  0  0  0
    1.3226   -1.0703    7.6205 H   0  0  0  0  0
    1.6947    0.0491    9.7824 H   0  0  0  0  0
    2.3429    2.4445    9.8511 H   0  0  0  0  0
    2.6208    3.7080    7.7519 H   0  0  0  0  0
    6.0625    6.8206   -0.1131 H   0  0  0  0  0
    7.7775    5.5397   -1.7853 H   0  0  0  0  0
    7.9361    3.8107   -1.4421 H   0  0  0  0  0
    8.2184    4.9893   -0.1482 H   0  0  0  0  0
    3.9967    7.4435    1.5965 H   0  0  0  0  0
    2.4464    6.9262    0.9113 H   0  0  0  0  0
    3.5576    7.8944   -0.0740 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5 26  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 22  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 28  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 27  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
 27 47  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3808576

>  <PubChem CID>
127044215

>  <Formula>
C23H22N4S

>  <Molecular Weight>
386.517000

>  <IUPAC Name>
3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-10H-phenothiazine

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=NC2=C(N1CC3=CC4=C(C=C3)NC5=CC=CC=C5S4)N=C(C=C2C)C

>  <Isomeric SMILES>
CCC1=NC2=C(N1CC3=CC4=C(C=C3)NC5=CC=CC=C5S4)N=C(C=C2C)C

>  <InChI Std. ID>
InChI=1S/C23H22N4S/c1-4-21-26-22-14(2)11-15(3)24-23(22)27(21)13-16-9-10-18-20(12-16)28-19-8-6-5-7-17(19)25-18/h5-12,25H,4,13H2,1-3H3

>  <InChI Key>
NKAANKFUNNICAL-UHFFFAOYSA-N

