
 CHEMBL194870

 51 54  0  0  0  0  0  0  0  0999 V2000
    4.3390  -11.0167   -3.3809 C   0  0  0  0  0
    3.7337  -10.4225   -2.1385 C   0  0  0  0  0
    4.0775   -9.5359   -3.2829 C   0  0  0  0  0
    5.1119   -8.5680   -2.7942 C   0  0  0  0  0
    4.9916   -8.6078   -1.3177 N   0  0  0  0  0
    4.5701   -9.9874   -0.9771 C   0  0  0  0  0
    4.0074   -7.6078   -0.8669 C   0  0  0  0  0
    3.9222   -7.5675    0.6014 C   0  0  0  0  0
    3.8277   -7.6258    1.7987 C   0  0  0  0  0
    3.6870   -7.8073    3.2419 C   0  0  0  0  0
    4.3553   -6.7577    3.9600 N   0  0  0  0  0
    3.6843   -5.6776    4.5011 C   0  0  0  0  0
    2.4633   -5.5511    4.4174 O   0  0  0  0  0
    4.6312   -4.6527    5.2439 C   0  0  0  0  0
    4.9473   -3.4994    4.2752 C   0  0  0  0  0
    3.9045   -2.7003    3.7626 C   0  0  0  0  0
    4.1739   -1.6437    2.8903 C   0  0  0  0  0
    5.4857   -1.3730    2.5256 C   0  0  0  0  0
    6.5345   -2.1388    3.0162 C   0  0  0  0  0
    6.2678   -3.1981    3.8867 C   0  0  0  0  0
    5.7439   -0.3575    1.6913 F   0  0  0  0  0
    4.0743   -4.1868    6.6063 C   0  0  0  0  0
    4.5602   -3.0086    7.2130 C   0  0  0  0  0
    4.0923   -2.5919    8.4623 C   0  0  0  0  0
    3.1503   -3.3583    9.1321 C   0  0  0  0  0
    2.6758   -4.5394    8.5813 C   0  0  0  0  0
    3.1417   -4.9571    7.3312 C   0  0  0  0  0
    2.7014   -2.9596   10.3291 F   0  0  0  0  0
    5.8563   -5.3600    5.5530 O   0  0  0  0  0
    5.3633  -11.3686   -3.3402 H   0  0  0  0  0
    3.6931  -11.6056   -4.0217 H   0  0  0  0  0
    2.6931  -10.5904   -1.9024 H   0  0  0  0  0
    3.2776   -9.0873   -3.8536 H   0  0  0  0  0
    4.9722   -7.5642   -3.2100 H   0  0  0  0  0
    6.1140   -8.9060   -3.0833 H   0  0  0  0  0
    4.0300  -10.0736   -0.0293 H   0  0  0  0  0
    5.4621  -10.6200   -0.8943 H   0  0  0  0  0
    3.0120   -7.7959   -1.2892 H   0  0  0  0  0
    4.3175   -6.6130   -1.2110 H   0  0  0  0  0
    4.1566   -8.7480    3.5468 H   0  0  0  0  0
    2.6312   -7.8515    3.5266 H   0  0  0  0  0
    5.3692   -6.7050    3.9386 H   0  0  0  0  0
    2.8695   -2.8983    4.0414 H   0  0  0  0  0
    3.3684   -1.0331    2.4951 H   0  0  0  0  0
    7.5528   -1.9085    2.7200 H   0  0  0  0  0
    7.1042   -3.7843    4.2632 H   0  0  0  0  0
    5.3116   -2.3972    6.7155 H   0  0  0  0  0
    4.4598   -1.6760    8.9142 H   0  0  0  0  0
    1.9436   -5.1292    9.1242 H   0  0  0  0  0
    2.7480   -5.8911    6.9338 H   0  0  0  0  0
    5.7007   -5.8193    6.3968 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  3  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
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 12 13  2  0  0  0
 14 29  1  0  0  0
 14 22  1  0  0  0
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 15 20  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
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 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL194870

>  <PubChem CID>
44400762

>  <Formula>
C23H22F2N2O2

>  <Molecular Weight>
396.438000

>  <IUPAC Name>
N-[4-(3-azabicyclo[3.1.0]hexan-3-yl)but-2-ynyl]-2,2-bis(4-fluorophenyl)-2-hydroxyacetamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C2C1CN(C2)CC#CCNC(=O)C(C3=CC=C(C=C3)F)(C4=CC=C(C=C4)F)O

>  <Isomeric SMILES>
C1C2C1CN(C2)CC#CCNC(=O)C(C3=CC=C(C=C3)F)(C4=CC=C(C=C4)F)O

>  <InChI Std. ID>
InChI=1S/C23H22F2N2O2/c24-20-7-3-18(4-8-20)23(29,19-5-9-21(25)10-6-19)22(28)26-11-1-2-12-27-14-16-13-17(16)15-27/h3-10,16-17,29H,11-15H2,(H,26,28)

>  <InChI Key>
CSRMKZBLAHZGOX-UHFFFAOYSA-N

