
 135PAM1

 61 64  0  0  0  0  0  0  0  0999 V2000
    3.3251   -2.2371   -0.6624 C   0  0  0  0  0
    2.6897   -1.0792   -1.1923 O   0  0  0  0  0
    3.4059    0.0880   -1.1435 C   0  0  0  0  0
    2.6471    1.2451   -1.3726 C   0  0  0  0  0
    3.2609    2.5155   -1.3418 C   0  0  0  0  0
    4.6341    2.5748   -1.1085 C   0  0  0  0  0
    5.4159    1.4349   -0.8896 C   0  0  0  0  0
    4.7758    0.1890   -0.9090 C   0  0  0  0  0
    4.9950    3.9003   -1.1468 N   0  0  0  0  0
    3.8968    4.6840   -1.3775 C   0  0  0  0  0
    2.7898    3.8632   -1.4869 C   0  0  0  0  0
    1.3682    4.3077   -1.6785 C   0  0  0  0  0
    0.8746    5.1499   -0.4881 C   0  0  0  0  0
   -0.5834    5.1172   -0.2880 N   0  0  0  0  0
   -1.3471    6.3187   -0.5976 C   0  0  0  0  0
   -1.5377    6.5806   -2.0716 C   0  0  0  0  0
   -2.6114    5.9946   -2.7609 C   0  0  0  0  0
   -2.8329    6.2738   -4.1137 C   0  0  0  0  0
   -1.9697    7.1370   -4.7949 C   0  0  0  0  0
   -0.8885    7.7117   -4.1210 C   0  0  0  0  0
   -0.6736    7.4360   -2.7681 C   0  0  0  0  0
   -2.1857    7.5434   -6.4603 Cl  0  0  0  0  0
   -4.1972    5.5369   -4.8760 Cl  0  0  0  0  0
   -1.2770    3.9485   -0.0097 C   0  0  0  0  0
   -2.4638    3.7867   -0.2869 O   0  0  0  0  0
   -0.5665    2.9152    0.5413 N   0  0  0  0  0
    0.1267    2.9671    1.7723 C   0  0  0  0  0
    0.9085    1.8648    2.1295 C   0  0  0  0  0
    1.6356    1.8649    3.3298 C   0  0  0  0  0
    1.5349    2.9706    4.1911 C   0  0  0  0  0
    0.7296    4.0717    3.8612 C   0  0  0  0  0
    0.0326    4.0577    2.6438 C   0  0  0  0  0
    0.5946    5.2613    4.7810 C   0  0  0  0  0
    0.9808    6.4232    4.1843 F   0  0  0  0  0
   -0.6882    5.4591    5.1909 F   0  0  0  0  0
    1.3395    5.1583    5.9160 F   0  0  0  0  0
    2.5272    0.7035    3.7011 C   0  0  0  0  0
    3.8210    1.0836    3.8912 F   0  0  0  0  0
    2.1395    0.1105    4.8644 F   0  0  0  0  0
    2.5595   -0.2883    2.7696 F   0  0  0  0  0
    2.6021   -3.0580   -0.6932 H   0  0  0  0  0
    3.6128   -2.0837    0.3831 H   0  0  0  0  0
    4.1857   -2.5337   -1.2707 H   0  0  0  0  0
    1.5832    1.1558   -1.5694 H   0  0  0  0  0
    6.4842    1.5049   -0.7118 H   0  0  0  0  0
    5.3898   -0.6916   -0.7484 H   0  0  0  0  0
    5.9375    4.2404   -1.0140 H   0  0  0  0  0
    3.9936    5.7602   -1.4256 H   0  0  0  0  0
    0.7313    3.4291   -1.8269 H   0  0  0  0  0
    1.2890    4.8924   -2.6030 H   0  0  0  0  0
    1.1939    6.1914   -0.6176 H   0  0  0  0  0
    1.3574    4.8189    0.4340 H   0  0  0  0  0
   -0.8438    7.1705   -0.1227 H   0  0  0  0  0
   -2.3318    6.2604   -0.1159 H   0  0  0  0  0
   -3.2899    5.3261   -2.2315 H   0  0  0  0  0
   -0.2132    8.3854   -4.6436 H   0  0  0  0  0
    0.1655    7.9069   -2.2598 H   0  0  0  0  0
   -0.9505    2.0051    0.3194 H   0  0  0  0  0
    0.9904    1.0165    1.4510 H   0  0  0  0  0
    2.0940    2.9707    5.1307 H   0  0  0  0  0
   -0.6028    4.9078    2.3989 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
 10 11  2  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 13 52  1  0  0  0
 14 24  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 15 54  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 55  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 56  1  0  0  0
 21 57  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 37  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 32 61  1  0  0  0
 33 36  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 37 40  1  0  0  0
 37 39  1  0  0  0
 37 38  1  0  0  0
M  END

>  <Chemical Name>
135PAM1

>  <PubChem CID>
56953333

>  <Formula>
C27H21Cl2F6N3O2

>  <Molecular Weight>
604.374000

>  <IUPAC Name>
3-[3,5-bis(trifluoromethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea

>  <XlogP>
7.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC2=C(C=C1)NC=C2CCN(CC3=CC(=C(C=C3)Cl)Cl)C(=O)NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)NC=C2CCN(CC3=CC(=C(C=C3)Cl)Cl)C(=O)NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C27H21Cl2F6N3O2/c1-40-20-3-5-24-21(12-20)16(13-36-24)6-7-38(14-15-2-4-22(28)23(29)8-15)25(39)37-19-10-17(26(30,31)32)9-18(11-19)27(33,34)35/h2-5,8-13,36H,6-7,14H2,1H3,(H,37,39)

>  <InChI Key>
FAXDMTURZKFXIY-UHFFFAOYSA-N

