
 CHEMBL227600

 73 77  0  0  0  0  0  0  0  0999 V2000
   -1.7550   -3.4206   -2.4094 C   0  0  0  0  0
   -1.3578   -3.4371   -0.9413 C   0  0  0  0  0
   -0.1131   -2.5710   -0.8806 C   0  0  0  0  0
    0.5438   -2.8799   -2.1527 N   0  0  0  0  0
   -0.5336   -2.8877   -3.1498 C   0  0  0  0  0
    1.5932   -1.9222   -2.5132 C   0  0  0  0  0
    2.7814   -1.9380   -1.5762 C   0  0  0  0  0
    2.8783   -1.0021   -0.5362 C   0  0  0  0  0
    3.9868   -0.9876    0.3118 C   0  0  0  0  0
    5.0373   -1.8884    0.1182 C   0  0  0  0  0
    4.9286   -2.8480   -0.9012 C   0  0  0  0  0
    3.8069   -2.8779   -1.7345 C   0  0  0  0  0
    6.2844   -1.8130    0.9599 C   0  0  0  0  0
    6.3347   -0.4990    1.7380 C   0  0  0  0  0
    4.9609   -0.1966    2.3084 C   0  0  0  0  0
    3.9829   -0.0206    1.2807 O   0  0  0  0  0
    6.3715   -2.9671    1.8462 N   0  0  0  0  0
    7.5854   -3.4822    2.2369 C   0  0  0  0  0
    8.6575   -2.9846    1.9106 O   0  0  0  0  0
    7.4890   -4.7219    3.0971 C   0  0  0  0  0
    8.6731   -5.6764    2.8323 C   0  0  0  0  0
    8.6890   -6.7793    3.8843 C   0  0  0  0  0
    9.8390   -6.9769    4.6691 C   0  0  0  0  0
    9.8999   -8.0241    5.5913 C   0  0  0  0  0
    8.8137   -8.8767    5.7328 C   0  0  0  0  0
    7.6612   -8.6958    4.9794 C   0  0  0  0  0
    7.5961   -7.6473    4.0594 C   0  0  0  0  0
    8.8832   -9.8979    6.5970 F   0  0  0  0  0
    8.5562   -6.2035    1.4467 N   0  0  0  0  0
    9.7587   -7.2327    0.8555 S   0  0  0  0  0
    9.6806   -7.1295   -0.5864 O   0  0  0  0  0
   10.9856   -6.9734    1.5706 O   0  0  0  0  0
    9.1478   -8.8433    1.2765 C   0  0  0  0  0
    9.9423   -9.7190    2.0154 C   0  0  0  0  0
    9.4233  -10.9572    2.3975 C   0  0  0  0  0
    8.1164  -11.3092    2.0453 C   0  0  0  0  0
    7.3135  -10.4335    1.2967 C   0  0  0  0  0
    7.8472   -9.1964    0.8994 C   0  0  0  0  0
    5.8907  -10.7870    0.9379 C   0  0  0  0  0
    5.0059   -9.8437    1.3693 F   0  0  0  0  0
    5.7002  -10.8941   -0.4042 F   0  0  0  0  0
    5.4678  -11.9644    1.4755 F   0  0  0  0  0
   -2.0318   -4.4249   -2.7467 H   0  0  0  0  0
   -2.6156   -2.7612   -2.5699 H   0  0  0  0  0
   -1.1238   -4.4635   -0.6332 H   0  0  0  0  0
   -2.1556   -3.0636   -0.2925 H   0  0  0  0  0
   -0.3947   -1.5124   -0.8124 H   0  0  0  0  0
    0.5023   -2.8331   -0.0147 H   0  0  0  0  0
   -0.7537   -1.8792   -3.5235 H   0  0  0  0  0
   -0.2780   -3.5195   -4.0067 H   0  0  0  0  0
    1.1954   -0.9001   -2.5783 H   0  0  0  0  0
    1.9654   -2.1577   -3.5200 H   0  0  0  0  0
    2.0870   -0.2718   -0.3846 H   0  0  0  0  0
    5.7302   -3.5649   -1.0670 H   0  0  0  0  0
    3.7438   -3.6242   -2.5239 H   0  0  0  0  0
    7.1557   -1.8339    0.2918 H   0  0  0  0  0
    7.0868   -0.5299    2.5338 H   0  0  0  0  0
    6.6115    0.3096    1.0487 H   0  0  0  0  0
    5.0000    0.7401    2.8747 H   0  0  0  0  0
    4.6210   -0.9770    3.0000 H   0  0  0  0  0
    5.5066   -3.3830    2.1694 H   0  0  0  0  0
    6.5324   -5.2236    2.9067 H   0  0  0  0  0
    7.4890   -4.3876    4.1423 H   0  0  0  0  0
    9.6033   -5.0962    2.8946 H   0  0  0  0  0
   10.7093   -6.3334    4.5455 H   0  0  0  0  0
   10.7939   -8.1877    6.1851 H   0  0  0  0  0
    6.8306   -9.3847    5.0958 H   0  0  0  0  0
    6.7005   -7.5396    3.4513 H   0  0  0  0  0
    8.3888   -5.4924    0.7312 H   0  0  0  0  0
   10.9503   -9.4421    2.3145 H   0  0  0  0  0
   10.0306  -11.6402    2.9863 H   0  0  0  0  0
    7.7249  -12.2727    2.3692 H   0  0  0  0  0
    7.2426   -8.5015    0.3201 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 49  1  0  0  0
  5 50  1  0  0  0
  6  7  1  0  0  0
  6 51  1  0  0  0
  6 52  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 53  1  0  0  0
  9 16  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 54  1  0  0  0
 12 55  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 13 56  1  0  0  0
 14 15  1  0  0  0
 14 57  1  0  0  0
 14 58  1  0  0  0
 15 16  1  0  0  0
 15 59  1  0  0  0
 15 60  1  0  0  0
 17 18  1  0  0  0
 17 61  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 62  1  0  0  0
 20 63  1  0  0  0
 21 29  1  0  0  0
 21 22  1  0  0  0
 21 64  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 65  1  0  0  0
 24 25  2  0  0  0
 24 66  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 67  1  0  0  0
 27 68  1  0  0  0
 29 30  1  0  0  0
 29 69  1  0  0  0
 30 33  1  0  0  0
 30 32  2  0  0  0
 30 31  2  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 70  1  0  0  0
 35 36  2  0  0  0
 35 71  1  0  0  0
 36 37  1  0  0  0
 36 72  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 38 73  1  0  0  0
 39 42  1  0  0  0
 39 41  1  0  0  0
 39 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL227600

>  <PubChem CID>
16221108

>  <Formula>
C30H31F4N3O4S

>  <Molecular Weight>
605.649000

>  <IUPAC Name>
(3R)-3-(4-fluorophenyl)-N-[(4R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CCN(C1)CC2=CC3=C(C=C2)C(CCO3)NC(=O)CC(C4=CC=C(C=C4)F)NS(=O)(=O)C5=CC=CC(=C5)C(F)(F)F

>  <Isomeric SMILES>
C1CCN(C1)CC2=CC3=C(C=C2)[C@@H](CCO3)NC(=O)C[C@H](C4=CC=C(C=C4)F)NS(=O)(=O)C5=CC=CC(=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C30H31F4N3O4S/c31-23-9-7-21(8-10-23)27(36-42(39,40)24-5-3-4-22(17-24)30(32,33)34)18-29(38)35-26-12-15-41-28-16-20(6-11-25(26)28)19-37-13-1-2-14-37/h3-11,16-17,26-27,36H,1-2,12-15,18-19H2,(H,35,38)/t26-,27-/m1/s1

>  <InChI Key>
RWSNBZPLWHLFHV-KAYWLYCHSA-N

