
 CHEMBL400038

 54 57  0  0  0  0  0  0  0  0999 V2000
    3.7269    0.0949   -2.8271 C   0  0  0  0  0
    4.4432    0.2848   -1.4719 N   0  0  0  0  0
    4.0555   -0.8220   -0.4734 C   0  0  0  0  0
    2.6019   -0.4727   -0.1194 C   0  0  0  0  0
    2.4978    1.0481   -0.2727 C   0  0  0  0  0
    3.8933    1.5119   -0.7199 C   0  0  0  0  0
    4.7831    1.8203    0.4943 C   0  0  0  0  0
    4.9639    0.6310    1.4593 C   0  0  0  0  0
    4.9621   -0.7446    0.7666 C   0  0  0  0  0
    3.9007    0.6155    2.4400 O   0  0  0  0  0
    3.9979    1.5169    3.4674 C   0  0  0  0  0
    4.9187    2.3285    3.5130 O   0  0  0  0  0
    2.9162    1.5074    4.3592 N   0  0  0  0  0
    2.7586    2.7335    5.1541 C   0  0  0  0  0
    2.0576    3.8387    4.3833 C   0  0  0  0  0
    0.6646    3.9886    4.4311 C   0  0  0  0  0
    0.0254    4.9898    3.6953 C   0  0  0  0  0
    0.7698    5.8550    2.8949 C   0  0  0  0  0
    2.1587    5.7241    2.8343 C   0  0  0  0  0
    2.7968    4.7255    3.5813 C   0  0  0  0  0
    2.9288    6.5834    1.9850 C   0  0  0  0  0
    3.5589    7.2453    1.2687 N   0  0  0  0  0
    2.0420    0.3992    4.5196 C   0  0  0  0  0
    2.2608   -0.8839    4.0484 C   0  0  0  0  0
    0.9957   -1.9818    4.3990 S   0  0  0  0  0
    0.1488   -0.7925    5.2727 C   0  0  0  0  0
    0.8186    0.4121    5.2769 C   0  0  0  0  0
    5.9289    0.3526   -1.8261 C   0  0  0  0  0
    2.6465    0.0387   -2.6893 H   0  0  0  0  0
    4.0915   -0.8352   -3.2734 H   0  0  0  0  0
    3.9735    0.9514   -3.4619 H   0  0  0  0  0
    4.1485   -1.7923   -0.9731 H   0  0  0  0  0
    2.3178   -0.8088    0.8822 H   0  0  0  0  0
    1.9092   -0.9645   -0.8126 H   0  0  0  0  0
    1.7487    1.2949   -1.0343 H   0  0  0  0  0
    2.1664    1.5350    0.6503 H   0  0  0  0  0
    3.8575    2.3599   -1.4123 H   0  0  0  0  0
    5.7671    2.1554    0.1478 H   0  0  0  0  0
    4.3499    2.6799    1.0193 H   0  0  0  0  0
    5.9154    0.7296    1.9973 H   0  0  0  0  0
    4.6465   -1.5171    1.4795 H   0  0  0  0  0
    5.9866   -1.0095    0.4819 H   0  0  0  0  0
    3.7474    3.0921    5.4695 H   0  0  0  0  0
    2.2295    2.5245    6.0902 H   0  0  0  0  0
    0.0540    3.3363    5.0489 H   0  0  0  0  0
   -1.0568    5.0950    3.7488 H   0  0  0  0  0
    0.2586    6.6296    2.3255 H   0  0  0  0  0
    3.8829    4.6401    3.5373 H   0  0  0  0  0
    3.1125   -1.2794    3.5192 H   0  0  0  0  0
   -0.7917   -1.0290    5.7531 H   0  0  0  0  0
    0.4151    1.2618    5.8086 H   0  0  0  0  0
    6.5414    0.4876   -0.9351 H   0  0  0  0  0
    6.0782    1.2001   -2.5019 H   0  0  0  0  0
    6.2031   -0.5867   -2.3159 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2 28  1  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 40  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 23  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 48  1  0  0  0
 21 22  3  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 51  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
M  CHG  1   2   1
M  END

>  <Chemical Name>
CHEMBL400038

>  <PubChem CID>
44434306

>  <Formula>
C22H26N3O2S+

>  <Molecular Weight>
396.529000

>  <IUPAC Name>
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[(3-cyanophenyl)methyl]-N-thiophen-3-ylcarbamate

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C[N+]1(C2CCC1CC(C2)OC(=O)N(CC3=CC=CC(=C3)C#N)C4=CSC=C4)C

>  <Isomeric SMILES>
C[N+]1(C2CCC1CC(C2)OC(=O)N(CC3=CC=CC(=C3)C#N)C4=CSC=C4)C

>  <InChI Std. ID>
InChI=1S/C22H26N3O2S/c1-25(2)19-6-7-20(25)12-21(11-19)27-22(26)24(18-8-9-28-15-18)14-17-5-3-4-16(10-17)13-23/h3-5,8-10,15,19-21H,6-7,11-12,14H2,1-2H3/q+1

>  <InChI Key>
AJGAELFOKNDDKC-UHFFFAOYSA-N

