
 (+)-Butaclamol

 58 62  0  0  0  0  0  0  0  0999 V2000
    1.5550   -1.2539   -0.7990 C   0  0  0  0  0
    2.6304   -0.6080    0.1087 C   0  0  0  0  0
    2.1115   -0.7244    1.5628 C   0  0  0  0  0
    3.9064   -1.4715    0.0079 C   0  0  0  0  0
    2.8827    0.9045   -0.3038 C   0  0  0  0  0
    3.4498    1.0465   -1.7266 C   0  0  0  0  0
    3.7083    2.5065   -2.0891 C   0  0  0  0  0
    4.6181    3.1617   -1.1405 N   0  0  0  0  0
    4.9033    4.5334   -1.6065 C   0  0  0  0  0
    5.1428    5.6610   -0.5569 C   0  0  0  0  0
    4.0960    6.7670   -0.4979 C   0  0  0  0  0
    2.7468    6.5558   -0.8183 C   0  0  0  0  0
    1.8211    7.5948   -0.7211 C   0  0  0  0  0
    2.2265    8.8532   -0.2861 C   0  0  0  0  0
    3.5572    9.0747    0.0646 C   0  0  0  0  0
    4.4971    8.0389   -0.0283 C   0  0  0  0  0
    5.9327    8.2700    0.3863 C   0  0  0  0  0
    6.3626    7.4906    1.6388 C   0  0  0  0  0
    6.1102    5.9974    1.7877 C   0  0  0  0  0
    5.4597    5.1691    0.8420 C   0  0  0  0  0
    5.0547    3.8579    1.1919 C   0  0  0  0  0
    5.4448    3.3435    2.4384 C   0  0  0  0  0
    6.1767    4.1172    3.3344 C   0  0  0  0  0
    6.4835    5.4363    3.0218 C   0  0  0  0  0
    4.1073    3.1196    0.2362 C   0  0  0  0  0
    3.8249    1.6561    0.6607 C   0  0  0  0  0
    1.6115    1.5845   -0.2997 O   0  0  0  0  0
    1.8778   -1.2989   -1.8436 H   0  0  0  0  0
    0.6083   -0.7050   -0.7587 H   0  0  0  0  0
    1.3447   -2.2841   -0.4875 H   0  0  0  0  0
    1.1925   -0.1507    1.7176 H   0  0  0  0  0
    2.8564   -0.3822    2.2882 H   0  0  0  0  0
    1.8832   -1.7671    1.8154 H   0  0  0  0  0
    4.2762   -1.5370   -1.0197 H   0  0  0  0  0
    3.7085   -2.4992    0.3358 H   0  0  0  0  0
    4.7127   -1.0854    0.6385 H   0  0  0  0  0
    2.7466    0.6479   -2.4660 H   0  0  0  0  0
    4.3899    0.4937   -1.8311 H   0  0  0  0  0
    4.1530    2.5267   -3.0923 H   0  0  0  0  0
    2.7548    3.0470   -2.1521 H   0  0  0  0  0
    4.1744    4.8741   -2.3534 H   0  0  0  0  0
    5.8349    4.4343   -2.1833 H   0  0  0  0  0
    6.0702    6.1116   -0.9347 H   0  0  0  0  0
    2.3921    5.5783   -1.1357 H   0  0  0  0  0
    0.7798    7.4178   -0.9774 H   0  0  0  0  0
    1.5022    9.6599   -0.2073 H   0  0  0  0  0
    3.8534   10.0586    0.4205 H   0  0  0  0  0
    6.0874    9.3390    0.5851 H   0  0  0  0  0
    6.5993    8.0511   -0.4562 H   0  0  0  0  0
    5.8611    7.9706    2.4920 H   0  0  0  0  0
    7.4392    7.6597    1.7747 H   0  0  0  0  0
    5.1802    2.3374    2.7481 H   0  0  0  0  0
    6.4700    3.7049    4.2960 H   0  0  0  0  0
    7.0000    6.0432    3.7629 H   0  0  0  0  0
    3.1498    3.6582    0.2900 H   0  0  0  0  0
    4.7753    1.1161    0.7484 H   0  0  0  0  0
    3.3608    1.6841    1.6537 H   0  0  0  0  0
    1.2972    1.6461    0.6180 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 25  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 20  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 58  1  0  0  0
M  END

>  <Chemical Name>
(+)-Butaclamol

>  <PubChem CID>
37459

>  <Formula>
C25H31NO

>  <Molecular Weight>
361.529000

>  <IUPAC Name>


>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)(C)C1(CCN2CC3C4=CC=CC=C4CCC5=C3C(=CC=C5)C2C1)O

>  <Isomeric SMILES>
CC(C)(C)[C@@]1(CCN2C[C@H]3C4=CC=CC=C4CCC5=C3C(=CC=C5)[C@@H]2C1)O

>  <InChI Std. ID>
InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1

>  <InChI Key>
ZZJYIKPMDIWRSN-HWBMXIPRSA-N

