
 CHEMBL3221195

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.6003   -2.2483    0.5015 C   0  0  0  0  0
    2.7935   -1.6415   -0.2407 C   0  0  0  0  0
    2.6190   -0.2005   -0.7051 C   0  0  0  0  0
    1.9540    0.8397    0.6050 S   0  0  0  0  0
    0.2573    0.5886    0.4002 C   0  0  0  0  0
   -0.5583    1.5885    0.5216 N   0  0  0  0  0
   -1.7990    1.0446    0.3029 C   0  0  0  0  0
   -2.9887    1.6609    0.3110 C   0  0  0  0  0
   -3.2221    3.0896    0.5766 C   0  0  0  0  0
   -4.2797    3.7389   -0.0697 C   0  0  0  0  0
   -4.5404    5.0964    0.1661 C   0  0  0  0  0
   -3.7624    5.8430    1.0654 C   0  0  0  0  0
   -2.7241    5.1736    1.7305 C   0  0  0  0  0
   -2.4614    3.8191    1.4948 C   0  0  0  0  0
   -4.0188    7.2766    1.3065 C   0  0  0  0  0
   -5.3208    7.7627    1.5153 C   0  0  0  0  0
   -5.5577    9.1200    1.7544 C   0  0  0  0  0
   -4.4949   10.0186    1.7914 C   0  0  0  0  0
   -3.1967    9.5620    1.5856 C   0  0  0  0  0
   -2.9631    8.2055    1.3429 C   0  0  0  0  0
   -1.6519   -0.4082    0.0129 C   0  0  0  0  0
   -2.5301   -1.1923   -0.2993 O   0  0  0  0  0
   -0.3040   -0.6218    0.1429 N   0  0  0  0  0
    0.2616   -1.9323   -0.1509 C   0  0  0  0  0
    1.5970   -1.9325    1.5519 H   0  0  0  0  0
    1.7405   -3.3364    0.5145 H   0  0  0  0  0
    3.6780   -1.7167    0.4053 H   0  0  0  0  0
    3.0161   -2.2563   -1.1221 H   0  0  0  0  0
    1.9773   -0.1457   -1.5911 H   0  0  0  0  0
    3.5939    0.2005   -1.0028 H   0  0  0  0  0
   -3.8801    1.0782    0.0861 H   0  0  0  0  0
   -4.9054    3.2026   -0.7799 H   0  0  0  0  0
   -5.3538    5.5715   -0.3787 H   0  0  0  0  0
   -2.1051    5.7005    2.4538 H   0  0  0  0  0
   -1.6475    3.3488    2.0418 H   0  0  0  0  0
   -6.1675    7.0795    1.5097 H   0  0  0  0  0
   -6.5729    9.4721    1.9169 H   0  0  0  0  0
   -4.6779   11.0728    1.9812 H   0  0  0  0  0
   -2.3628   10.2586    1.6117 H   0  0  0  0  0
   -1.9397    7.8767    1.1716 H   0  0  0  0  0
    0.3236   -2.0288   -1.2415 H   0  0  0  0  0
   -0.4690   -2.6805    0.1818 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  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  7 21  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 15  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
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 41  1  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3221195

>  <PubChem CID>
11244542

>  <Formula>
C20H18N2OS

>  <Molecular Weight>
334.437000

>  <IUPAC Name>
(2Z)-2-[(4-phenylphenyl)methylidene]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]thiazepin-3-one

>  <XlogP>
4.600

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCSC2=NC(=CC3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N2C1

>  <Isomeric SMILES>
C1CCSC2=N/C(=C\C3=CC=C(C=C3)C4=CC=CC=C4)/C(=O)N2C1

>  <InChI Std. ID>
InChI=1S/C20H18N2OS/c23-19-18(21-20-22(19)12-4-5-13-24-20)14-15-8-10-17(11-9-15)16-6-2-1-3-7-16/h1-3,6-11,14H,4-5,12-13H2/b18-14-

>  <InChI Key>
SMXWEELYOFIWGW-JXAWBTAJSA-N

