
 BDBM50115530

 67 70  0  0  0  0  0  0  0  0999 V2000
    4.9973   -2.7959   -2.1471 C   0  0  0  0  0
    4.5130   -1.4926   -2.7195 C   0  0  0  0  0
    3.1579   -1.2417   -3.0144 C   0  0  0  0  0
    2.7699   -0.0721   -3.7043 C   0  0  0  0  0
    3.7468    0.8910   -3.9992 C   0  0  0  0  0
    5.0817    0.6759   -3.6620 C   0  0  0  0  0
    5.4658   -0.5167   -3.0525 C   0  0  0  0  0
    1.3579    0.1896   -4.1517 C   0  0  0  0  0
    2.1260   -2.2000   -2.5586 C   0  0  0  0  0
    2.0324   -3.2760   -3.1473 O   0  0  0  0  0
    1.3089   -1.8263   -1.4836 N   0  0  0  0  0
    1.5622   -0.6840   -0.6124 C   0  0  0  0  0
    0.2725    0.0701   -0.3121 C   0  0  0  0  0
   -0.9043   -0.7958    0.2232 C   0  0  0  0  0
   -0.9717   -2.1439   -0.5741 C   0  0  0  0  0
    0.3586   -2.7938   -0.9559 C   0  0  0  0  0
   -2.2219   -0.0475   -0.1595 C   0  0  0  0  0
   -0.9186   -1.0006    1.7169 N   0  0  0  0  0
   -1.1143    0.2251    2.5137 C   0  0  0  0  0
   -1.2821   -0.0406    4.0166 C   0  0  0  0  0
   -0.1283   -0.8589    4.6122 C   0  0  0  0  0
   -0.0300   -2.1372    3.7606 C   0  0  0  0  0
    0.1435   -1.8468    2.2654 C   0  0  0  0  0
    1.2109   -0.0554    4.6969 C   0  0  0  0  0
    1.2146    1.2333    5.5170 C   0  0  0  0  0
    0.4140    1.4095    6.6574 C   0  0  0  0  0
    0.4907    2.5840    7.4146 C   0  0  0  0  0
    1.3863    3.5870    7.0526 C   0  0  0  0  0
    2.2015    3.4308    5.9370 C   0  0  0  0  0
    2.1149    2.2621    5.1744 C   0  0  0  0  0
    1.5082    5.1598    8.0934 Br  0  0  0  0  0
    2.3566   -0.9274    5.1680 N   0  0  0  0  0
    2.1006   -1.5368    6.2138 O   0  0  0  0  0
    5.8377   -2.6277   -1.4627 H   0  0  0  0  0
    5.3365   -3.4486   -2.9596 H   0  0  0  0  0
    4.2287   -3.3197   -1.5751 H   0  0  0  0  0
    3.4705    1.8127   -4.5062 H   0  0  0  0  0
    5.8299    1.4290   -3.9007 H   0  0  0  0  0
    6.5208   -0.6857   -2.8398 H   0  0  0  0  0
    0.9547    1.0642   -3.6311 H   0  0  0  0  0
    0.6866   -0.6529   -3.9720 H   0  0  0  0  0
    1.3447    0.3801   -5.2313 H   0  0  0  0  0
    2.2762    0.0136   -1.0548 H   0  0  0  0  0
    2.0443   -1.0629    0.2913 H   0  0  0  0  0
    0.4938    0.9034    0.3632 H   0  0  0  0  0
   -0.0443    0.5432   -1.2521 H   0  0  0  0  0
   -1.5985   -2.8709   -0.0429 H   0  0  0  0  0
   -1.4927   -1.9637   -1.5254 H   0  0  0  0  0
    0.8385   -3.2885   -0.1085 H   0  0  0  0  0
    0.1642   -3.5786   -1.6956 H   0  0  0  0  0
   -2.3555   -0.0026   -1.2481 H   0  0  0  0  0
   -2.2241    0.9941    0.1769 H   0  0  0  0  0
   -3.1023   -0.5540    0.2537 H   0  0  0  0  0
   -2.0325    0.7388    2.2169 H   0  0  0  0  0
   -0.2898    0.9274    2.3665 H   0  0  0  0  0
   -1.4071    0.9132    4.5392 H   0  0  0  0  0
   -2.2199   -0.5906    4.1727 H   0  0  0  0  0
   -0.4198   -1.1663    5.6247 H   0  0  0  0  0
    0.7872   -2.7809    4.1029 H   0  0  0  0  0
   -0.9473   -2.7255    3.9005 H   0  0  0  0  0
    1.1244   -1.3950    2.1108 H   0  0  0  0  0
    0.1384   -2.8229    1.7775 H   0  0  0  0  0
    1.5057    0.2149    3.6750 H   0  0  0  0  0
   -0.2702    0.6318    6.9872 H   0  0  0  0  0
   -0.1401    2.6970    8.2940 H   0  0  0  0  0
    2.9160    4.2005    5.6607 H   0  0  0  0  0
    2.7807    2.1486    4.3189 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 23 61  1  0  0  0
 23 62  1  0  0  0
 24 32  1  0  0  0
 24 25  1  0  0  0
 24 63  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 64  1  0  0  0
 27 28  2  0  0  0
 27 65  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 66  1  0  0  0
 30 67  1  0  0  0
 32 33  2  0  0  0
M  END

>  <Chemical Name>
BDBM50115530

>  <PubChem CID>
91932030

>  <Formula>
C27H34BrN3O2

>  <Molecular Weight>
512.492000

>  <IUPAC Name>
[4-[4-[(4-bromophenyl)-nitrosomethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(C4=CC=C(C=C4)Br)N=O

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(C4=CC=C(C=C4)Br)N=O

>  <InChI Std. ID>
InChI=1S/C27H34BrN3O2/c1-19-5-4-6-20(2)24(19)26(32)30-17-13-27(3,14-18-30)31-15-11-22(12-16-31)25(29-33)21-7-9-23(28)10-8-21/h4-10,22,25H,11-18H2,1-3H3

>  <InChI Key>
ALVZFSRLNGMOQD-UHFFFAOYSA-N

