
 CHEMBL362060

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.3493   -0.3920   -0.3850 C   0  0  0  0  0
    0.2556    0.5182   -1.5242 N   0  0  0  0  0
    1.4563    1.3739   -1.6410 C   0  0  0  0  0
    2.7383    0.6640   -2.1304 C   0  0  0  0  0
    2.5032   -0.0892   -3.3911 N   0  0  0  0  0
    1.3237   -0.9816   -3.3013 C   0  0  0  0  0
    0.0785   -0.2179   -2.7949 C   0  0  0  0  0
    3.6176   -0.4090   -4.1950 C   0  0  0  0  0
    3.9273   -1.6687   -4.5663 C   0  0  0  0  0
    5.0291   -2.1477   -5.2900 N   0  0  0  0  0
    5.0558   -3.3138   -6.0690 C   0  0  0  0  0
    6.3232   -3.4411   -6.6183 C   0  0  0  0  0
    7.1193   -2.3904   -6.1335 C   0  0  0  0  0
    6.3236   -1.6373   -5.3055 C   0  0  0  0  0
    6.8389   -0.3450   -4.2532 S   0  0  0  0  0
    5.7235    0.9007   -4.8615 C   0  0  0  0  0
    6.2917    2.0487   -5.4402 C   0  0  0  0  0
    5.4868    3.0598   -5.9638 C   0  0  0  0  0
    4.1049    2.9353   -5.9094 C   0  0  0  0  0
    3.5345    1.8031   -5.3255 C   0  0  0  0  0
    4.3282    0.7682   -4.7864 C   0  0  0  0  0
    3.9458   -4.2120   -6.3158 C   0  0  0  0  0
    2.8126   -4.1177   -5.8540 O   0  0  0  0  0
   -0.5665   -0.9878   -0.2991 H   0  0  0  0  0
    0.4389    0.1752    0.5484 H   0  0  0  0  0
    1.1975   -1.0813   -0.4448 H   0  0  0  0  0
    1.6565    1.8691   -0.6830 H   0  0  0  0  0
    1.2204    2.1814   -2.3466 H   0  0  0  0  0
    3.5163    1.4245   -2.2675 H   0  0  0  0  0
    3.1045   -0.0309   -1.3646 H   0  0  0  0  0
    1.0867   -1.3846   -4.2938 H   0  0  0  0  0
    1.5476   -1.8279   -2.6411 H   0  0  0  0  0
   -0.2139    0.5120   -3.5618 H   0  0  0  0  0
   -0.7676   -0.9111   -2.7109 H   0  0  0  0  0
    3.2516   -2.4614   -4.2680 H   0  0  0  0  0
    6.6458   -4.2332   -7.2842 H   0  0  0  0  0
    8.1717   -2.2244   -6.3256 H   0  0  0  0  0
    7.3729    2.1558   -5.4968 H   0  0  0  0  0
    5.9399    3.9373   -6.4180 H   0  0  0  0  0
    3.4671    3.7130   -6.3215 H   0  0  0  0  0
    2.4491    1.7193   -5.2969 H   0  0  0  0  0
    4.1801   -5.0536   -6.9908 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8 21  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  2  0  0  0
 11 22  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL362060

>  <PubChem CID>
9945168

>  <Formula>
C18H19N3OS

>  <Molecular Weight>
325.430000

>  <IUPAC Name>
6-(4-methylpiperazin-1-yl)pyrrolo[2,1-b][1,3]benzothiazepine-3-carbaldehyde

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCN(CC1)C2=CN3C(=CC=C3SC4=CC=CC=C42)C=O

>  <Isomeric SMILES>
CN1CCN(CC1)C2=CN3C(=CC=C3SC4=CC=CC=C42)C=O

>  <InChI Std. ID>
InChI=1S/C18H19N3OS/c1-19-8-10-20(11-9-19)16-12-21-14(13-22)6-7-18(21)23-17-5-3-2-4-15(16)17/h2-7,12-13H,8-11H2,1H3

>  <InChI Key>
BNUHYEGPJNDGQR-UHFFFAOYSA-N

