
 Tilozepine

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.3774   -1.6777    0.1828 C   0  0  0  0  0
    2.6526   -1.6498   -0.5292 N   0  0  0  0  0
    2.7470   -2.7360   -1.5301 C   0  0  0  0  0
    1.9158   -2.5179   -2.8164 C   0  0  0  0  0
    2.2592   -1.2217   -3.4453 N   0  0  0  0  0
    2.0485   -0.1142   -2.4825 C   0  0  0  0  0
    2.8794   -0.3432   -1.1960 C   0  0  0  0  0
    3.3439   -1.1125   -4.3160 C   0  0  0  0  0
    4.1959   -0.1298   -4.2462 N   0  0  0  0  0
    5.2830    0.0845   -5.1116 C   0  0  0  0  0
    6.1977   -0.9075   -5.5180 C   0  0  0  0  0
    5.9725   -2.3515   -5.1411 C   0  0  0  0  0
    4.6319   -2.7816   -5.6465 C   0  0  0  0  0
    3.4285   -2.1878   -5.3083 C   0  0  0  0  0
    2.3506   -2.7751   -6.0533 C   0  0  0  0  0
    2.7705   -3.7958   -6.8776 C   0  0  0  0  0
    4.4583   -4.0454   -6.7762 S   0  0  0  0  0
    7.2920   -0.5628   -6.3313 C   0  0  0  0  0
    7.4801    0.7561   -6.7406 C   0  0  0  0  0
    6.5782    1.7344   -6.3370 C   0  0  0  0  0
    5.4951    1.4054   -5.5248 C   0  0  0  0  0
    6.8049    3.3642   -6.8433 Cl  0  0  0  0  0
    1.3588   -0.9039    0.9578 H   0  0  0  0  0
    1.2504   -2.6357    0.6988 H   0  0  0  0  0
    0.5121   -1.5266   -0.4695 H   0  0  0  0  0
    2.4677   -3.6931   -1.0727 H   0  0  0  0  0
    3.8034   -2.8394   -1.8117 H   0  0  0  0  0
    2.0709   -3.3697   -3.4834 H   0  0  0  0  0
    0.8452   -2.5179   -2.5782 H   0  0  0  0  0
    2.3000    0.8552   -2.9280 H   0  0  0  0  0
    0.9813   -0.0605   -2.2358 H   0  0  0  0  0
    3.9468   -0.2833   -1.4449 H   0  0  0  0  0
    2.6953    0.4744   -0.4886 H   0  0  0  0  0
    6.7716   -2.9862   -5.5433 H   0  0  0  0  0
    6.0190   -2.4529   -4.0491 H   0  0  0  0  0
    1.3176   -2.4579   -5.9761 H   0  0  0  0  0
    2.1686   -4.4047   -7.5387 H   0  0  0  0  0
    7.9947   -1.3247   -6.6618 H   0  0  0  0  0
    8.3244    1.0112   -7.3748 H   0  0  0  0  0
    4.8005    2.1770   -5.2032 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
 10 21  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 18  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
Tilozepine

>  <PubChem CID>
172286

>  <Formula>
C17H18ClN3S

>  <Molecular Weight>
331.862000

>  <IUPAC Name>
7-chloro-4-(4-methylpiperazin-1-yl)-10H-thieno[3,2-c][1]benzazepine

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC3=C(CC4=C2C=CS4)C=CC(=C3)Cl

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=C(CC4=C2C=CS4)C=CC(=C3)Cl

>  <InChI Std. ID>
InChI=1S/C17H18ClN3S/c1-20-5-7-21(8-6-20)17-14-4-9-22-16(14)10-12-2-3-13(18)11-15(12)19-17/h2-4,9,11H,5-8,10H2,1H3

>  <InChI Key>
SKASXEDXLXEXKN-UHFFFAOYSA-N

