
 CHEMBL1801166

 50 52  0  0  0  0  0  0  0  0999 V2000
    1.6277   -0.4508    0.4624 C   0  0  0  0  0
    2.4289    0.1043   -0.7284 C   0  0  0  0  0
    2.2619   -0.7643   -1.9787 C   0  0  0  0  0
    3.3960   -1.4625   -2.4378 C   0  0  0  0  0
    3.3363   -2.2677   -3.5719 C   0  0  0  0  0
    2.1466   -2.4004   -4.2781 C   0  0  0  0  0
    0.9972   -1.7185   -3.8613 C   0  0  0  0  0
   -0.1938   -1.8566   -4.5916 C   0  0  0  0  0
   -1.3435   -1.1748   -4.1982 C   0  0  0  0  0
   -1.3149   -0.3431   -3.0809 C   0  0  0  0  0
   -0.1391   -0.1909   -2.3420 C   0  0  0  0  0
    1.0377   -0.8836   -2.7085 C   0  0  0  0  0
    2.0937    1.5166   -0.9956 N   0  0  0  0  0
    2.9652    2.0841   -2.0391 C   0  0  0  0  0
    2.7057    3.5874   -2.2551 C   0  0  0  0  0
    3.6974    4.1070   -3.3380 C   0  0  0  0  0
    3.5922    5.5724   -3.7261 C   0  0  0  0  0
    4.6583    6.1662   -4.4227 C   0  0  0  0  0
    4.5990    7.5125   -4.7946 C   0  0  0  0  0
    3.4713    8.2764   -4.4841 C   0  0  0  0  0
    2.3956    7.6930   -3.8100 C   0  0  0  0  0
    2.4539    6.3463   -3.4347 C   0  0  0  0  0
    1.0653    5.5671   -2.6534 S   0  0  0  0  0
   -0.2796    5.7736   -3.3655 O   0  0  0  0  0
    0.8090    5.9723   -1.1932 O   0  0  0  0  0
    1.3064    3.8201   -2.6348 N   0  0  0  0  0
   -1.5268    2.7164    0.0955 Cl  0  0  0  0  0
    1.8240    0.1623    1.3676 H   0  0  0  0  0
    1.9535   -1.4911    0.6771 H   0  0  0  0  0
    0.5356   -0.4671    0.2975 H   0  0  0  0  0
    3.4903    0.0616   -0.3888 H   0  0  0  0  0
    4.3391   -1.3817   -1.9116 H   0  0  0  0  0
    4.2220   -2.7929   -3.9058 H   0  0  0  0  0
    2.1232   -3.0321   -5.1584 H   0  0  0  0  0
   -0.2309   -2.4920   -5.4689 H   0  0  0  0  0
   -2.2585   -1.2863   -4.7656 H   0  0  0  0  0
   -2.2093    0.1903   -2.7853 H   0  0  0  0  0
   -0.1671    0.4746   -1.4973 H   0  0  0  0  0
    2.2410    2.0630   -0.1140 H   0  0  0  0  0
    2.7863    1.5615   -3.0041 H   0  0  0  0  0
    4.0319    1.9432   -1.7509 H   0  0  0  0  0
    2.9198    4.1147   -1.2960 H   0  0  0  0  0
    3.6206    3.5064   -4.2707 H   0  0  0  0  0
    4.7152    3.9473   -2.9175 H   0  0  0  0  0
    5.5386    5.5852   -4.6696 H   0  0  0  0  0
    5.4279    7.9630   -5.3252 H   0  0  0  0  0
    3.4266    9.3174   -4.7764 H   0  0  0  0  0
    1.5153    8.2830   -3.5898 H   0  0  0  0  0
    0.6715    3.4347   -1.8997 H   0  0  0  0  0
   -1.0396    3.9931   -0.0606 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 26  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  2  0  0  0
 23 24  2  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1801166

>  <PubChem CID>
56659470

>  <Formula>
C21H23ClN2O2S

>  <Molecular Weight>
402.937000

>  <IUPAC Name>
(1R)-N-[(1,1-dioxo-3,4-dihydro-2H-1$l^{6},2-benzothiazin-3-yl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NCC3CC4=CC=CC=C4S(=O)(=O)N3.Cl

>  <Isomeric SMILES>
C[C@H](C1=CC=CC2=CC=CC=C21)NCC3CC4=CC=CC=C4S(=O)(=O)N3.Cl

>  <InChI Std. ID>
InChI=1S/C21H22N2O2S.ClH/c1-15(19-11-6-9-16-7-2-4-10-20(16)19)22-14-18-13-17-8-3-5-12-21(17)26(24,25)23-18;/h2-12,15,18,22-23H,13-14H2,1H3;1H/t15-,18?;/m1./s1

>  <InChI Key>
UFDSFVADVOCRJO-BARLLYERSA-N

