
 CHEMBL3955335

 65 68  0  0  0  0  0  0  0  0999 V2000
    3.0304    2.0393    2.6597 C   0  0  0  0  0
    2.6031    3.1561    1.7175 C   0  0  0  0  0
    3.2956    3.0766    0.3610 C   0  0  0  0  0
    4.7732    3.3675    0.4623 C   0  0  0  0  0
    5.2275    4.4299    0.8545 O   0  0  0  0  0
    5.4798    2.2856    0.0438 O   0  0  0  0  0
    6.9338    2.2758    0.0683 C   0  0  0  0  0
    7.3314    0.9436   -0.6159 C   0  0  0  0  0
    6.9359    0.9008   -2.1003 C   0  0  0  0  0
    7.5827    2.0369   -2.9694 C   0  0  0  0  0
    7.1320    3.3540   -2.2403 C   0  0  0  0  0
    7.5410    3.4157   -0.7628 C   0  0  0  0  0
    7.0101    1.9917   -4.4153 C   0  0  0  0  0
    6.7265    0.7711   -5.0577 C   0  0  0  0  0
    6.1905    0.7395   -6.3449 C   0  0  0  0  0
    5.9264    1.9070   -7.0428 C   0  0  0  0  0
    6.2172    3.1281   -6.4470 C   0  0  0  0  0
    6.7575    3.1675   -5.1549 C   0  0  0  0  0
    5.9261   -0.4427   -6.9159 F   0  0  0  0  0
    9.0768    1.9323   -2.9336 N   0  0  0  0  0
    9.6364    0.6366   -3.3269 C   0  0  0  0  0
    9.7947    2.9905   -3.6498 C   0  0  0  0  0
    7.3463    2.2362    1.5322 C   0  0  0  0  0
    8.1202    3.0605    2.3496 C   0  0  0  0  0
    8.1142    2.4872    3.6683 C   0  0  0  0  0
    8.6940    2.8502    4.9030 C   0  0  0  0  0
    8.4787    2.0520    6.0326 C   0  0  0  0  0
    7.6979    0.9029    5.9486 C   0  0  0  0  0
    7.1101    0.5220    4.7403 C   0  0  0  0  0
    7.3370    1.3353    3.6233 C   0  0  0  0  0
    6.8810    1.2148    2.3378 N   0  0  0  0  0
    8.8218    4.3230    1.9823 C   0  0  0  0  0
    2.4529    2.0874    3.5882 H   0  0  0  0  0
    4.0888    2.1252    2.9207 H   0  0  0  0  0
    2.8645    1.0568    2.2068 H   0  0  0  0  0
    2.8029    4.1238    2.1931 H   0  0  0  0  0
    1.5186    3.0902    1.5653 H   0  0  0  0  0
    2.8651    3.8130   -0.3283 H   0  0  0  0  0
    3.1305    2.0911   -0.0919 H   0  0  0  0  0
    6.8238    0.0999   -0.1315 H   0  0  0  0  0
    8.4086    0.7645   -0.5050 H   0  0  0  0  0
    7.1778   -0.0988   -2.4750 H   0  0  0  0  0
    5.8409    0.9688   -2.1758 H   0  0  0  0  0
    7.5327    4.2514   -2.7218 H   0  0  0  0  0
    6.0399    3.4560   -2.3109 H   0  0  0  0  0
    8.6351    3.3886   -0.6996 H   0  0  0  0  0
    7.2400    4.3974   -0.3859 H   0  0  0  0  0
    6.9184   -0.1844   -4.5818 H   0  0  0  0  0
    5.5053    1.8580   -8.0409 H   0  0  0  0  0
    6.0263    4.0544   -6.9835 H   0  0  0  0  0
    6.9786    4.1494   -4.7448 H   0  0  0  0  0
    9.2726   -0.1822   -2.7008 H   0  0  0  0  0
   10.7240    0.6352   -3.1838 H   0  0  0  0  0
    9.4443    0.3940   -4.3763 H   0  0  0  0  0
    9.5074    3.9917   -3.3206 H   0  0  0  0  0
    9.6655    2.9250   -4.7349 H   0  0  0  0  0
   10.8692    2.9208   -3.4405 H   0  0  0  0  0
    9.3020    3.7462    4.9841 H   0  0  0  0  0
    8.9249    2.3364    6.9819 H   0  0  0  0  0
    7.5405    0.2948    6.8362 H   0  0  0  0  0
    6.4980   -0.3713    4.6768 H   0  0  0  0  0
    6.2650    0.4778    2.0263 H   0  0  0  0  0
    9.3631    4.7487    2.8320 H   0  0  0  0  0
    8.1059    5.0772    1.6444 H   0  0  0  0  0
    9.5576    4.1429    1.1942 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  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 20  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
 18 51  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 23 24  2  0  0  0
 23 31  1  0  0  0
 24 25  1  0  0  0
 24 32  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 32 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3955335

>  <PubChem CID>
134144744

>  <Formula>
C27H33FN2O2

>  <Molecular Weight>
436.571000

>  <IUPAC Name>
[4-(dimethylamino)-4-(3-fluorophenyl)-1-(3-methyl-1H-indol-2-yl)cyclohexyl] butanoate

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC(=O)OC1(CCC(CC1)(C2=CC(=CC=C2)F)N(C)C)C3=C(C4=CC=CC=C4N3)C

>  <Isomeric SMILES>
CCCC(=O)OC1(CCC(CC1)(C2=CC(=CC=C2)F)N(C)C)C3=C(C4=CC=CC=C4N3)C

>  <InChI Std. ID>
InChI=1S/C27H33FN2O2/c1-5-9-24(31)32-27(25-19(2)22-12-6-7-13-23(22)29-25)16-14-26(15-17-27,30(3)4)20-10-8-11-21(28)18-20/h6-8,10-13,18,29H,5,9,14-17H2,1-4H3

>  <InChI Key>
BHEOTZCBJJMAMZ-UHFFFAOYSA-N

