
 AM251

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.1762    2.6149    0.8031 C   0  0  0  0  0
    3.3577    2.6100   -0.1016 C   0  0  0  0  0
    3.8455    3.6089   -0.9541 C   0  0  0  0  0
    5.1335    3.1465   -1.2757 N   0  0  0  0  0
    5.2056    1.8007   -1.1662 N   0  0  0  0  0
    4.1678    1.4675   -0.3831 C   0  0  0  0  0
    3.9518    0.0669    0.0367 C   0  0  0  0  0
    3.0271   -0.2714    0.7709 O   0  0  0  0  0
    4.8846   -0.8019   -0.5160 N   0  0  0  0  0
    4.7699   -2.1887   -0.3247 N   0  0  0  0  0
    5.9185   -2.7218    0.4137 C   0  0  0  0  0
    5.7126   -4.2038    0.7277 C   0  0  0  0  0
    5.4403   -5.0095   -0.5387 C   0  0  0  0  0
    4.3060   -4.3829   -1.3443 C   0  0  0  0  0
    4.5519   -2.8937   -1.5922 C   0  0  0  0  0
    6.3265    3.8959   -1.5098 C   0  0  0  0  0
    7.3902    3.4050   -2.2900 C   0  0  0  0  0
    8.5577    4.1672   -2.4362 C   0  0  0  0  0
    8.6735    5.4042   -1.8077 C   0  0  0  0  0
    7.6321    5.8971   -1.0292 C   0  0  0  0  0
    6.4639    5.1470   -0.8760 C   0  0  0  0  0
   10.1089    6.3315   -2.0018 Cl  0  0  0  0  0
    7.3349    1.9429   -3.2174 Cl  0  0  0  0  0
    3.2086    4.8418   -1.4996 C   0  0  0  0  0
    1.9794    5.3152   -1.0141 C   0  0  0  0  0
    1.3312    6.4245   -1.5770 C   0  0  0  0  0
    1.9090    7.0962   -2.6450 C   0  0  0  0  0
    3.1172    6.6503   -3.1632 C   0  0  0  0  0
    3.7427    5.5229   -2.6098 C   0  0  0  0  0
    0.9531    8.7347   -3.4838 I   0  0  0  0  0
    2.2622    1.8583    1.5866 H   0  0  0  0  0
    1.2533    2.4344    0.2448 H   0  0  0  0  0
    2.1028    3.5666    1.3391 H   0  0  0  0  0
    5.5697   -0.3990   -1.1554 H   0  0  0  0  0
    6.0365   -2.1803    1.3602 H   0  0  0  0  0
    6.8455   -2.5842   -0.1577 H   0  0  0  0  0
    6.5981   -4.6011    1.2361 H   0  0  0  0  0
    4.8685   -4.3175    1.4202 H   0  0  0  0  0
    6.3486   -5.0432   -1.1524 H   0  0  0  0  0
    5.1883   -6.0433   -0.2781 H   0  0  0  0  0
    4.1993   -4.9061   -2.3014 H   0  0  0  0  0
    3.3606   -4.5130   -0.8025 H   0  0  0  0  0
    5.4111   -2.7631   -2.2631 H   0  0  0  0  0
    3.6747   -2.4792   -2.1043 H   0  0  0  0  0
    9.3758    3.7992   -3.0532 H   0  0  0  0  0
    7.7256    6.8590   -0.5296 H   0  0  0  0  0
    5.6831    5.5432   -0.2275 H   0  0  0  0  0
    1.4594    4.8256   -0.2008 H   0  0  0  0  0
    0.3694    6.7343   -1.1739 H   0  0  0  0  0
    3.5797    7.1498   -4.0107 H   0  0  0  0  0
    4.6513    5.1863   -3.1014 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  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 50  1  0  0  0
 29 51  1  0  0  0
M  END

>  <Chemical Name>
AM251

>  <PubChem CID>
2125

>  <Formula>
C22H21Cl2IN4O

>  <Molecular Weight>
555.241000

>  <IUPAC Name>
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide

>  <XlogP>
6.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)I

>  <Isomeric SMILES>
CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)I

>  <InChI Std. ID>
InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)

>  <InChI Key>
BUZAJRPLUGXRAB-UHFFFAOYSA-N

