
 CHEMBL537701

 54 55  0  0  0  0  0  0  0  0999 V2000
    4.5633   -5.3167   -0.9308 C   0  0  0  0  0
    4.3720   -3.8687   -1.0718 N   0  0  0  0  0
    5.3496   -2.8927   -0.4812 C   0  0  0  0  0
    6.6061   -3.5112    0.2270 C   0  0  0  0  0
    7.5820   -4.2025   -0.7530 C   0  0  0  0  0
    7.9930   -3.2634   -1.8931 C   0  0  0  0  0
    6.7755   -2.6067   -2.5680 C   0  0  0  0  0
    5.9044   -1.8425   -1.5333 C   0  0  0  0  0
    6.7144   -0.7740   -0.8698 N   0  0  0  0  0
    6.0754   -0.0322    0.2410 C   0  0  0  0  0
    6.2701    1.4507   -0.0462 C   0  0  0  0  0
    7.5640    1.4357   -0.8152 C   0  0  0  0  0
    7.2971    0.2608   -1.7461 C   0  0  0  0  0
    3.2013   -3.4075   -1.6697 C   0  0  0  0  0
    2.9635   -2.2084   -1.6925 O   0  0  0  0  0
    2.1151   -4.3368   -2.2432 C   0  0  0  0  0
    2.4857   -5.2786   -3.3836 C   0  0  0  0  0
    1.5080   -6.1711   -3.8534 C   0  0  0  0  0
    1.8206   -7.1251   -4.8444 C   0  0  0  0  0
    3.1226   -7.1916   -5.3504 C   0  0  0  0  0
    4.0854   -6.2803   -4.9239 C   0  0  0  0  0
    3.7639   -5.3154   -3.9679 C   0  0  0  0  0
    0.8466   -8.0280   -5.3491 N   0  0  0  0  0
   -0.3922   -7.8056   -5.2676 C   0  0  0  0  0
   -1.7744   -7.5446   -5.1714 S   0  0  0  0  0
   -2.5775    6.5054   -0.2168 Br  0  0  0  0  0
    3.6272   -5.8227   -0.6244 H   0  0  0  0  0
    5.2816   -5.6056   -0.1560 H   0  0  0  0  0
    4.9465   -5.7613   -1.8605 H   0  0  0  0  0
    4.7854   -2.3608    0.3089 H   0  0  0  0  0
    6.3202   -4.1920    1.0545 H   0  0  0  0  0
    7.1732   -2.6923    0.7181 H   0  0  0  0  0
    8.4942   -4.5264   -0.2037 H   0  0  0  0  0
    7.1401   -5.1150   -1.1890 H   0  0  0  0  0
    8.5863   -3.8350   -2.6417 H   0  0  0  0  0
    8.6428   -2.4646   -1.4834 H   0  0  0  0  0
    7.1323   -1.9195   -3.3640 H   0  0  0  0  0
    6.1712   -3.3799   -3.0713 H   0  0  0  0  0
    5.0745   -1.3475   -2.0723 H   0  0  0  0  0
    6.6496   -0.2917    1.1573 H   0  0  0  0  0
    4.9990   -0.2361    0.4054 H   0  0  0  0  0
    5.4667    1.7932   -0.7377 H   0  0  0  0  0
    6.2545    2.0935    0.8607 H   0  0  0  0  0
    7.8016    2.3946   -1.3246 H   0  0  0  0  0
    8.3960    1.1754   -0.1213 H   0  0  0  0  0
    6.5539    0.5728   -2.5173 H   0  0  0  0  0
    8.2286   -0.0736   -2.2494 H   0  0  0  0  0
    1.2557   -3.7198   -2.5929 H   0  0  0  0  0
    1.7184   -4.9556   -1.4085 H   0  0  0  0  0
    0.5107   -6.1341   -3.4338 H   0  0  0  0  0
    3.3827   -7.9362   -6.0945 H   0  0  0  0  0
    5.0873   -6.3231   -5.3311 H   0  0  0  0  0
    4.5247   -4.6245   -3.6656 H   0  0  0  0  0
   -2.1367    5.1281   -0.7132 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 14  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
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 23 24  2  0  0  0
 24 25  2  0  0  0
 26 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL537701

>  <PubChem CID>
14632726

>  <Formula>
C20H28BrN3OS

>  <Molecular Weight>
438.428000

>  <IUPAC Name>
2-(3-isothiocyanatophenyl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrobromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C1CCCCC1N2CCCC2)C(=O)CC3=CC(=CC=C3)N=C=S.Br

>  <Isomeric SMILES>
CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)CC3=CC(=CC=C3)N=C=S.Br

>  <InChI Std. ID>
InChI=1S/C20H27N3OS.BrH/c1-22(18-9-2-3-10-19(18)23-11-4-5-12-23)20(24)14-16-7-6-8-17(13-16)21-15-25;/h6-8,13,18-19H,2-5,9-12,14H2,1H3;1H/t18-,19-;/m1./s1

>  <InChI Key>
DEKFHJMGOPKPKQ-STYNFMPRSA-N

