
 PINDOBIND-5-HT1A

 64 66  0  0  0  0  0  0  0  0999 V2000
    7.2621    1.5751   -2.1959 C   0  0  0  0  0
    6.1762    0.8371   -1.4481 C   0  0  0  0  0
    5.6980   -0.1834   -1.9465 O   0  0  0  0  0
    5.7475    1.3998   -0.2432 N   0  0  0  0  0
    4.5661    0.8539    0.5320 C   0  0  0  0  0
    3.3984    0.5168   -0.4470 C   0  0  0  0  0
    2.0100    0.3667    0.1704 C   0  0  0  0  0
    1.5871    1.4902    1.1288 C   0  0  0  0  0
    2.6959    1.6395    2.1822 C   0  0  0  0  0
    4.0803    1.8878    1.5945 C   0  0  0  0  0
    1.0633    2.8355    0.4677 C   0  0  0  0  0
   -0.1258    2.5054   -0.4663 C   0  0  0  0  0
    0.5320    3.7578    1.5936 C   0  0  0  0  0
    2.1259    3.5147   -0.2994 N   0  0  0  0  0
    1.7940    4.8372   -0.8467 C   0  0  0  0  0
    2.9403    5.4784   -1.6673 C   0  0  0  0  0
    2.4114    6.7916   -2.2670 C   0  0  0  0  0
    3.3990    7.3879   -3.1076 O   0  0  0  0  0
    2.9313    8.4372   -3.9009 C   0  0  0  0  0
    3.7712    8.7187   -4.9918 C   0  0  0  0  0
    3.4647    9.7286   -5.9005 C   0  0  0  0  0
    2.3140   10.4988   -5.7487 C   0  0  0  0  0
    1.4898   10.2335   -4.6484 C   0  0  0  0  0
    1.7636    9.2304   -3.7078 C   0  0  0  0  0
    0.7052    9.3137   -2.7446 C   0  0  0  0  0
   -0.1619   10.3080   -3.1220 C   0  0  0  0  0
    0.3177   10.8574   -4.2753 N   0  0  0  0  0
    4.0616    5.7674   -0.8220 O   0  0  0  0  0
    4.9992   -0.4428    1.2516 C   0  0  0  0  0
    6.9930    2.5274    0.7189 Br  0  0  0  0  0
    8.2315    1.4305   -1.7146 H   0  0  0  0  0
    7.0167    2.6389   -2.2751 H   0  0  0  0  0
    7.3258    1.1793   -3.2153 H   0  0  0  0  0
    3.6020   -0.4328   -0.9581 H   0  0  0  0  0
    3.3628    1.2591   -1.2489 H   0  0  0  0  0
    1.2717    0.2263   -0.6261 H   0  0  0  0  0
    1.9956   -0.5764    0.7338 H   0  0  0  0  0
    0.7183    1.0903    1.6756 H   0  0  0  0  0
    2.4572    2.4320    2.8988 H   0  0  0  0  0
    2.7312    0.7196    2.7806 H   0  0  0  0  0
    4.0980    2.8959    1.1671 H   0  0  0  0  0
    4.7835    1.9132    2.4381 H   0  0  0  0  0
    0.2020    2.0074   -1.3844 H   0  0  0  0  0
   -0.6744    3.4055   -0.7670 H   0  0  0  0  0
   -0.8471    1.8490    0.0336 H   0  0  0  0  0
    1.3465    4.1932    2.1827 H   0  0  0  0  0
   -0.1202    3.2061    2.2802 H   0  0  0  0  0
   -0.0623    4.5899    1.1983 H   0  0  0  0  0
    2.4372    2.9277   -1.0661 H   0  0  0  0  0
    1.5528    5.5216   -0.0287 H   0  0  0  0  0
    0.9232    4.7518   -1.5018 H   0  0  0  0  0
    3.2899    4.8076   -2.4599 H   0  0  0  0  0
    2.2148    7.4760   -1.4365 H   0  0  0  0  0
    1.5055    6.5800   -2.8436 H   0  0  0  0  0
    4.6747    8.1310   -5.1354 H   0  0  0  0  0
    4.1308    9.9183   -6.7401 H   0  0  0  0  0
    2.0758   11.2826   -6.4566 H   0  0  0  0  0
    0.5697    8.7180   -1.8537 H   0  0  0  0  0
   -1.0728   10.6735   -2.6653 H   0  0  0  0  0
   -0.1106   11.6180   -4.7820 H   0  0  0  0  0
    4.6492    6.3498   -1.3355 H   0  0  0  0  0
    4.1777   -0.8880    1.8217 H   0  0  0  0  0
    5.8229   -0.2529    1.9489 H   0  0  0  0  0
    5.3514   -1.1982    0.5401 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4 30  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 14  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 28  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 21 22  2  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 23 27  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 27 60  1  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
 29 64  1  0  0  0
M  END

>  <Chemical Name>
PINDOBIND-5-HT1A

>  <PubChem CID>
57339580

>  <Formula>
C23H34BrN3O3

>  <Molecular Weight>
480.447000

>  <IUPAC Name>
N-bromo-N-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]acetamide

>  <XlogP>
3.600

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)N(C1(CCC(CC1)C(C)(C)NCC(COC2=CC=CC3=C2C=CN3)O)C)Br

>  <Isomeric SMILES>
CC(=O)N(C1(CCC(CC1)C(C)(C)NCC(COC2=CC=CC3=C2C=CN3)O)C)Br

>  <InChI Std. ID>
InChI=1S/C23H34BrN3O3/c1-16(28)27(24)23(4)11-8-17(9-12-23)22(2,3)26-14-18(29)15-30-21-7-5-6-20-19(21)10-13-25-20/h5-7,10,13,17-18,25-26,29H,8-9,11-12,14-15H2,1-4H3

>  <InChI Key>
OOCYDHRUXZVRQG-UHFFFAOYSA-N

