
 CHEMBL359922

 55 57  0  0  0  0  0  0  0  0999 V2000
    3.2433    5.0315    0.8414 C   0  0  0  0  0
    2.7760    3.5956    0.6203 C   0  0  0  0  0
    3.4649    2.6156    1.4747 N   0  0  0  0  0
    2.8705    1.2726    1.3851 C   0  0  0  0  0
    1.4799    1.1998    2.0103 C   0  0  0  0  0
    4.9278    2.5705    1.2748 C   0  0  0  0  0
    5.4446    2.2769   -0.1519 C   0  0  0  0  0
    6.8945    2.2339   -0.2022 N   0  0  0  0  0
    7.6790    1.0864   -0.0200 C   0  0  0  0  0
    7.2595   -0.2288    0.0534 C   0  0  0  0  0
    8.2181   -1.2293    0.2729 C   0  0  0  0  0
    9.5687   -0.8725    0.4640 C   0  0  0  0  0
    9.9994    0.4711    0.3931 C   0  0  0  0  0
    9.0315    1.4379    0.1076 C   0  0  0  0  0
    9.1766    2.9375   -0.0768 C   0  0  0  0  0
    7.6810    3.3894   -0.1733 C   0  0  0  0  0
    7.2843    4.5469   -0.1618 O   0  0  0  0  0
    9.9498    3.3432   -1.3319 C   0  0  0  0  0
   11.0566    4.2097   -1.2630 C   0  0  0  0  0
   11.7580    4.5770   -2.4158 C   0  0  0  0  0
   11.3623    4.0849   -3.6553 C   0  0  0  0  0
   10.2693    3.2299   -3.7531 C   0  0  0  0  0
    9.5670    2.8632   -2.6013 C   0  0  0  0  0
   12.2281    4.5325   -5.0724 Cl  0  0  0  0  0
    9.7521    3.4700    1.1081 O   0  0  0  0  0
   11.4468    0.8180    0.6569 C   0  0  0  0  0
   12.0368    1.4857   -0.3675 F   0  0  0  0  0
   11.6287    1.5683    1.7744 F   0  0  0  0  0
   12.2175   -0.2951    0.8454 F   0  0  0  0  0
    7.7378   -2.6418    0.2977 C   0  0  0  0  0
    6.5459   -2.9053    0.1914 O   0  0  0  0  0
    8.6522   -3.6493    0.4182 N   0  0  0  0  0
    2.6172    5.7187    0.2623 H   0  0  0  0  0
    4.2775    5.1835    0.5195 H   0  0  0  0  0
    3.1602    5.3136    1.8963 H   0  0  0  0  0
    2.8706    3.3350   -0.4404 H   0  0  0  0  0
    1.7040    3.5914    0.8446 H   0  0  0  0  0
    3.4965    0.5621    1.9399 H   0  0  0  0  0
    2.8304    0.9206    0.3476 H   0  0  0  0  0
    1.4742    1.6344    3.0158 H   0  0  0  0  0
    1.1641    0.1550    2.0971 H   0  0  0  0  0
    0.7307    1.7173    1.4041 H   0  0  0  0  0
    5.3533    1.8287    1.9646 H   0  0  0  0  0
    5.3564    3.5181    1.6242 H   0  0  0  0  0
    5.1290    3.0798   -0.8277 H   0  0  0  0  0
    5.0324    1.3438   -0.5467 H   0  0  0  0  0
    6.2140   -0.4981   -0.0656 H   0  0  0  0  0
   10.3115   -1.6352    0.6840 H   0  0  0  0  0
   11.4013    4.5982   -0.3063 H   0  0  0  0  0
   12.6142    5.2417   -2.3353 H   0  0  0  0  0
    9.9578    2.8450   -4.7208 H   0  0  0  0  0
    8.7147    2.1949   -2.7126 H   0  0  0  0  0
    9.4438    4.3953    1.1548 H   0  0  0  0  0
    9.6534   -3.5417    0.4455 H   0  0  0  0  0
    8.2872   -4.5937    0.3980 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  2  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 25  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 51  1  0  0  0
 23 52  1  0  0  0
 25 53  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 54  1  0  0  0
 32 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL359922

>  <PubChem CID>
44390869

>  <Formula>
C22H23ClF3N3O3

>  <Molecular Weight>
469.889000

>  <IUPAC Name>
(3R)-3-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-3-hydroxy-2-oxo-4-(trifluoromethyl)indole-6-carboxamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCN(CC)CCN1C2=CC(=CC(=C2C(C1=O)(C3=CC=C(C=C3)Cl)O)C(F)(F)F)C(=O)N

>  <Isomeric SMILES>
CCN(CC)CCN1C2=CC(=CC(=C2[C@@](C1=O)(C3=CC=C(C=C3)Cl)O)C(F)(F)F)C(=O)N

>  <InChI Std. ID>
InChI=1S/C22H23ClF3N3O3/c1-3-28(4-2)9-10-29-17-12-13(19(27)30)11-16(22(24,25)26)18(17)21(32,20(29)31)14-5-7-15(23)8-6-14/h5-8,11-12,32H,3-4,9-10H2,1-2H3,(H2,27,30)/t21-/m1/s1

>  <InChI Key>
AZCHWMYWPONDHB-OAQYLSRUSA-N

