
 betaxolol

 51 52  0  0  0  0  0  0  0  0999 V2000
    5.7713    7.3625   -1.8979 C   0  0  0  0  0
    6.4781    6.4698   -0.8743 C   0  0  0  0  0
    7.1242    7.3395    0.2055 C   0  0  0  0  0
    5.4847    5.5524   -0.3081 N   0  0  0  0  0
    6.0733    4.4729    0.4982 C   0  0  0  0  0
    4.9914    3.4724    0.9478 C   0  0  0  0  0
    3.9227    4.1381    1.8238 C   0  0  0  0  0
    3.0540    3.1016    2.3247 O   0  0  0  0  0
    2.0425    3.6703    3.0525 C   0  0  0  0  0
    0.7820    3.7774    2.4728 C   0  0  0  0  0
   -0.2536    4.3750    3.1892 C   0  0  0  0  0
   -0.0381    4.8594    4.4880 C   0  0  0  0  0
    1.2251    4.6981    5.0751 C   0  0  0  0  0
    2.2629    4.0973    4.3600 C   0  0  0  0  0
   -1.1646    5.5261    5.2444 C   0  0  0  0  0
   -1.9099    4.5713    6.1770 C   0  0  0  0  0
   -2.5991    3.5864    5.4053 O   0  0  0  0  0
   -3.4260    2.7257    6.1872 C   0  0  0  0  0
   -2.6058    1.8630    7.0946 C   0  0  0  0  0
   -2.5610    2.1395    8.5777 C   0  0  0  0  0
   -3.2779    0.9235    8.0634 C   0  0  0  0  0
    4.3784    2.8853   -0.2137 O   0  0  0  0  0
    5.3364    6.7657   -2.7074 H   0  0  0  0  0
    6.4770    8.0675   -2.3508 H   0  0  0  0  0
    4.9655    7.9444   -1.4357 H   0  0  0  0  0
    7.2571    5.9056   -1.4019 H   0  0  0  0  0
    6.3685    7.8565    0.8077 H   0  0  0  0  0
    7.7698    8.1015   -0.2451 H   0  0  0  0  0
    7.7482    6.7455    0.8806 H   0  0  0  0  0
    4.9634    5.0983   -1.0653 H   0  0  0  0  0
    6.5698    4.8780    1.3859 H   0  0  0  0  0
    6.8168    3.9365   -0.1036 H   0  0  0  0  0
    5.4630    2.6507    1.4992 H   0  0  0  0  0
    3.3280    4.8427    1.2282 H   0  0  0  0  0
    4.4020    4.6632    2.6587 H   0  0  0  0  0
    0.6084    3.4111    1.4658 H   0  0  0  0  0
   -1.2382    4.4599    2.7315 H   0  0  0  0  0
    1.4087    5.0413    6.0902 H   0  0  0  0  0
    3.2375    3.9700    4.8208 H   0  0  0  0  0
   -1.8669    5.9661    4.5253 H   0  0  0  0  0
   -0.7531    6.3601    5.8266 H   0  0  0  0  0
   -2.6395    5.1421    6.7627 H   0  0  0  0  0
   -1.2052    4.0895    6.8632 H   0  0  0  0  0
   -3.9661    2.0835    5.4834 H   0  0  0  0  0
   -4.1731    3.3186    6.7276 H   0  0  0  0  0
   -1.7081    1.5005    6.6052 H   0  0  0  0  0
   -3.1631    2.9473    8.9782 H   0  0  0  0  0
   -1.6161    1.9970    9.0898 H   0  0  0  0  0
   -2.8168   -0.0437    8.2297 H   0  0  0  0  0
   -4.3610    0.9111    8.1078 H   0  0  0  0  0
    3.6012    2.3967    0.1201 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6 22  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 51  1  0  0  0
M  END

>  <Chemical Name>
betaxolol

>  <PubChem CID>
2369

>  <Formula>
C18H29NO3

>  <Molecular Weight>
307.434000

>  <IUPAC Name>
1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O

>  <Isomeric SMILES>
CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O

>  <InChI Std. ID>
InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3

>  <InChI Key>
NWIUTZDMDHAVTP-UHFFFAOYSA-N

