
 CHEMBL1320515

 41 43  0  0  0  0  0  0  0  0999 V2000
   -1.6184    0.8079    1.5338 C   0  0  0  0  0
   -2.9328    0.0606    1.6655 C   0  0  0  0  0
   -3.2840   -0.2662    3.4140 S   0  0  0  0  0
   -2.6526    1.2406    4.1614 C   0  0  0  0  0
   -2.8785    1.3664    5.5432 C   0  0  0  0  0
   -2.4604    2.5001    6.2370 C   0  0  0  0  0
   -1.8083    3.5202    5.5571 C   0  0  0  0  0
   -1.5829    3.4108    4.1827 C   0  0  0  0  0
   -2.0036    2.2817    3.4582 C   0  0  0  0  0
   -1.7382    2.1829    2.0441 N   0  0  0  0  0
   -1.7756    3.3144    1.2217 C   0  0  0  0  0
   -2.0597    4.4500    1.6153 O   0  0  0  0  0
   -1.4534    3.1074   -0.2554 C   0  0  0  0  0
   -1.6401    4.3736   -1.0890 C   0  0  0  0  0
   -0.4489    5.3101   -0.9877 C   0  0  0  0  0
    0.3729    5.3677   -1.8961 O   0  0  0  0  0
   -0.4274    6.0218    0.1943 N   0  0  0  0  0
    0.4840    7.0168    0.5937 C   0  0  0  0  0
    1.5308    7.4825   -0.2027 C   0  0  0  0  0
    2.3723    8.5011    0.2597 C   0  0  0  0  0
    2.1678    9.0538    1.5215 C   0  0  0  0  0
    1.1331    8.5914    2.3300 C   0  0  0  0  0
    0.2944    7.5738    1.8656 C   0  0  0  0  0
    3.1927   10.3159    2.0816 Cl  0  0  0  0  0
   -1.3110    0.7996    0.4867 H   0  0  0  0  0
   -0.8052    0.3087    2.0785 H   0  0  0  0  0
   -2.8795   -0.9000    1.1444 H   0  0  0  0  0
   -3.7585    0.6364    1.2336 H   0  0  0  0  0
   -3.3918    0.5789    6.0913 H   0  0  0  0  0
   -2.6426    2.5835    7.3054 H   0  0  0  0  0
   -1.4671    4.4021    6.0934 H   0  0  0  0  0
   -1.0360    4.2157    3.6987 H   0  0  0  0  0
   -2.1500    2.3602   -0.6503 H   0  0  0  0  0
   -0.4260    2.7378   -0.3442 H   0  0  0  0  0
   -2.5561    4.9145   -0.8229 H   0  0  0  0  0
   -1.7409    4.0959   -2.1460 H   0  0  0  0  0
   -1.1561    5.7853    0.8714 H   0  0  0  0  0
    1.7157    7.0813   -1.1946 H   0  0  0  0  0
    3.1783    8.8584   -0.3755 H   0  0  0  0  0
    0.9690    9.0194    3.3148 H   0  0  0  0  0
   -0.5125    7.2281    2.5078 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  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
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1320515

>  <PubChem CID>
16019269

>  <Formula>
C18H17ClN2O2S

>  <Molecular Weight>
360.856000

>  <IUPAC Name>
N-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CSC2=CC=CC=C2N1C(=O)CCC(=O)NC3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1CSC2=CC=CC=C2N1C(=O)CCC(=O)NC3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C18H17ClN2O2S/c19-13-5-7-14(8-6-13)20-17(22)9-10-18(23)21-11-12-24-16-4-2-1-3-15(16)21/h1-8H,9-12H2,(H,20,22)

>  <InChI Key>
AAJKQJBOESZBSI-UHFFFAOYSA-N

