
 MLS001030841

 67 71  0  0  0  0  0  0  0  0999 V2000
    0.9788   -1.2756   -5.3330 C   0  0  0  0  0
    0.9357   -0.0151   -4.5126 C   0  0  0  0  0
    1.0967    1.2162   -5.1737 C   0  0  0  0  0
    1.0449    2.4209   -4.4751 C   0  0  0  0  0
    0.8330    2.4148   -3.1036 C   0  0  0  0  0
    0.6764    1.2031   -2.4320 C   0  0  0  0  0
    0.7125   -0.0269   -3.1187 C   0  0  0  0  0
    0.4980   -1.3142   -2.3355 C   0  0  0  0  0
   -0.8907   -1.8167   -2.3827 N   0  0  0  0  0
   -1.9187   -0.9856   -1.8170 C   0  0  0  0  0
   -3.1120   -0.6799   -2.4983 C   0  0  0  0  0
   -4.0026    0.2597   -1.9603 C   0  0  0  0  0
   -3.7310    0.8843   -0.7434 C   0  0  0  0  0
   -2.5734    0.5669   -0.0295 C   0  0  0  0  0
   -1.6807   -0.3692   -0.5712 C   0  0  0  0  0
   -2.3169    1.2928    1.2514 C   0  0  0  0  0
   -2.9692    2.3014    1.5127 O   0  0  0  0  0
   -1.3468    0.7955    2.0971 N   0  0  0  0  0
   -0.9572    1.5187    3.2962 C   0  0  0  0  0
   -0.4563    0.5674    4.3791 C   0  0  0  0  0
   -0.1389    1.3336    5.6689 C   0  0  0  0  0
    0.3836    0.4799    6.7514 N   0  0  0  0  0
   -0.6131   -0.5167    7.2074 C   0  0  0  0  0
   -0.1254   -1.3020    8.4361 C   0  0  0  0  0
    0.1933   -0.4249    9.5223 O   0  0  0  0  0
    1.2151    0.4941    9.1177 C   0  0  0  0  0
    0.7616    1.3278    7.9093 C   0  0  0  0  0
   -3.5560   -1.4007   -4.0682 S   0  0  0  0  0
   -3.5708   -3.0889   -3.5154 C   0  0  0  0  0
   -4.7768   -3.8030   -3.5476 C   0  0  0  0  0
   -4.8298   -5.1294   -3.1124 C   0  0  0  0  0
   -3.6755   -5.7576   -2.6527 C   0  0  0  0  0
   -2.4718   -5.0545   -2.6188 C   0  0  0  0  0
   -2.4197   -3.7118   -3.0296 C   0  0  0  0  0
   -1.0927   -3.0524   -3.0181 C   0  0  0  0  0
   -0.1691   -3.7125   -3.5012 O   0  0  0  0  0
    1.3676   -1.0815   -6.3391 H   0  0  0  0  0
   -0.0267   -1.6915   -5.4388 H   0  0  0  0  0
    1.6459   -2.0156   -4.8816 H   0  0  0  0  0
    1.2629    1.2420   -6.2488 H   0  0  0  0  0
    1.1684    3.3621   -5.0042 H   0  0  0  0  0
    0.7856    3.3521   -2.5549 H   0  0  0  0  0
    0.5177    1.2327   -1.3566 H   0  0  0  0  0
    0.7976   -1.1771   -1.2905 H   0  0  0  0  0
    1.2035   -2.0690   -2.6986 H   0  0  0  0  0
   -4.9129    0.5283   -2.4946 H   0  0  0  0  0
   -4.4282    1.6270   -0.3574 H   0  0  0  0  0
   -0.7772   -0.6197   -0.0321 H   0  0  0  0  0
   -0.8039   -0.0158    1.8524 H   0  0  0  0  0
   -1.8089    2.1010    3.6644 H   0  0  0  0  0
   -0.1697    2.2235    3.0060 H   0  0  0  0  0
    0.4365    0.0373    4.0250 H   0  0  0  0  0
   -1.2283   -0.1891    4.5561 H   0  0  0  0  0
   -1.0335    1.8750    6.0039 H   0  0  0  0  0
    0.6191    2.0906    5.4268 H   0  0  0  0  0
   -0.8164   -1.2419    6.4137 H   0  0  0  0  0
   -1.5541   -0.0116    7.4609 H   0  0  0  0  0
   -0.9161   -1.9780    8.7780 H   0  0  0  0  0
    0.7521   -1.9136    8.1945 H   0  0  0  0  0
    1.4179    1.1545    9.9666 H   0  0  0  0  0
    2.1356   -0.0594    8.8986 H   0  0  0  0  0
   -0.0964    1.9425    8.2131 H   0  0  0  0  0
    1.5768    2.0026    7.6240 H   0  0  0  0  0
   -5.6874   -3.3306   -3.9114 H   0  0  0  0  0
   -5.7706   -5.6738   -3.1416 H   0  0  0  0  0
   -3.7088   -6.7961   -2.3316 H   0  0  0  0  0
   -1.5662   -5.5560   -2.2828 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 28  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 48  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 26 61  1  0  0  0
 27 62  1  0  0  0
 27 63  1  0  0  0
 28 29  1  0  0  0
 29 34  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 64  1  0  0  0
 31 32  2  0  0  0
 31 65  1  0  0  0
 32 33  1  0  0  0
 32 66  1  0  0  0
 33 34  2  0  0  0
 33 67  1  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
M  END

>  <Chemical Name>
MLS001030841

>  <PubChem CID>
5091342

>  <Formula>
C29H31N3O3S

>  <Molecular Weight>
501.645000

>  <IUPAC Name>
5-[(2-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=CC=C1CN2C3=C(C=CC(=C3)C(=O)NCCCN4CCOCC4)SC5=CC=CC=C5C2=O

>  <Isomeric SMILES>
CC1=CC=CC=C1CN2C3=C(C=CC(=C3)C(=O)NCCCN4CCOCC4)SC5=CC=CC=C5C2=O

>  <InChI Std. ID>
InChI=1S/C29H31N3O3S/c1-21-7-2-3-8-23(21)20-32-25-19-22(28(33)30-13-6-14-31-15-17-35-18-16-31)11-12-27(25)36-26-10-5-4-9-24(26)29(32)34/h2-5,7-12,19H,6,13-18,20H2,1H3,(H,30,33)

>  <InChI Key>
BKZWTDSEUPHOEH-UHFFFAOYSA-N

