
 DIPPA

 52 54  0  0  0  0  0  0  0  0999 V2000
    0.5967   -0.1008    1.9087 C   0  0  0  0  0
    1.6016   -0.1603    0.8529 N   0  0  0  0  0
    2.4720   -1.3637    0.7896 C   0  0  0  0  0
    3.5117   -1.3882    1.9607 C   0  0  0  0  0
    4.4550   -2.5191    1.9501 N   0  0  0  0  0
    5.3654   -2.5071    0.8023 C   0  0  0  0  0
    6.4412   -3.5031    1.2097 C   0  0  0  0  0
    6.4333   -3.4975    2.7337 C   0  0  0  0  0
    5.3305   -2.5242    3.1233 C   0  0  0  0  0
    1.6290   -2.6279    0.6098 C   0  0  0  0  0
    1.3004   -3.0500   -0.6923 C   0  0  0  0  0
    0.5309   -4.2001   -0.9260 C   0  0  0  0  0
    0.0903   -4.9381    0.1828 C   0  0  0  0  0
    0.3827   -4.5226    1.4804 C   0  0  0  0  0
    1.1525   -3.3775    1.6944 C   0  0  0  0  0
    0.3288   -4.5982   -2.2610 N   0  0  0  0  0
   -0.7719   -4.8921   -2.5332 C   0  0  0  0  0
   -2.2668   -5.2945   -2.9466 S   0  0  0  0  0
    1.6715    0.7513   -0.1974 C   0  0  0  0  0
    2.5374    0.6794   -1.0750 O   0  0  0  0  0
    0.6341    1.8734   -0.2726 C   0  0  0  0  0
    1.2094    3.2284    0.0731 C   0  0  0  0  0
    1.8771    3.9808   -0.9070 C   0  0  0  0  0
    2.4208    5.2348   -0.6010 C   0  0  0  0  0
    2.3107    5.7416    0.6963 C   0  0  0  0  0
    1.6569    4.9942    1.6791 C   0  0  0  0  0
    1.1080    3.7473    1.3701 C   0  0  0  0  0
    2.9564    7.2775    1.1539 Cl  0  0  0  0  0
    3.2070    6.1035   -1.8707 Cl  0  0  0  0  0
    0.3756    0.9318    2.1781 H   0  0  0  0  0
    0.9521   -0.5983    2.8127 H   0  0  0  0  0
   -0.3178   -0.5823    1.5519 H   0  0  0  0  0
    3.0837   -1.2874   -0.1182 H   0  0  0  0  0
    2.9748   -1.4120    2.9161 H   0  0  0  0  0
    4.0620   -0.4368    1.9534 H   0  0  0  0  0
    5.8134   -1.5167    0.6524 H   0  0  0  0  0
    4.8773   -2.8165   -0.1266 H   0  0  0  0  0
    6.1987   -4.5073    0.8420 H   0  0  0  0  0
    7.4208   -3.2262    0.8065 H   0  0  0  0  0
    6.2167   -4.5052    3.1077 H   0  0  0  0  0
    7.4011   -3.1892    3.1420 H   0  0  0  0  0
    4.8058   -2.8540    4.0254 H   0  0  0  0  0
    5.7615   -1.5329    3.3121 H   0  0  0  0  0
    1.6689   -2.4860   -1.5487 H   0  0  0  0  0
   -0.4763   -5.8562    0.0455 H   0  0  0  0  0
    0.0295   -5.1027    2.3301 H   0  0  0  0  0
    1.3850   -3.0924    2.7154 H   0  0  0  0  0
   -0.2604    1.6695    0.3224 H   0  0  0  0  0
    0.2638    1.8935   -1.3070 H   0  0  0  0  0
    1.9778    3.5841   -1.9155 H   0  0  0  0  0
    1.5680    5.3799    2.6930 H   0  0  0  0  0
    0.5987    3.1929    2.1538 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 19  1  0  0  0
  2  3  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 17 18  2  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 52  1  0  0  0
M  END

>  <Chemical Name>
DIPPA

>  <PubChem CID>
127914

>  <Formula>
C22H23Cl2N3OS

>  <Molecular Weight>
448.406000

>  <IUPAC Name>
2-(3,4-dichlorophenyl)-N-[(1S)-1-(3-isothiocyanatophenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide

>  <XlogP>
6.000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C(CN1CCCC1)C2=CC(=CC=C2)N=C=S)C(=O)CC3=CC(=C(C=C3)Cl)Cl

>  <Isomeric SMILES>
CN([C@H](CN1CCCC1)C2=CC(=CC=C2)N=C=S)C(=O)CC3=CC(=C(C=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C22H23Cl2N3OS/c1-26(22(28)12-16-7-8-19(23)20(24)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)25-15-29/h4-8,11,13,21H,2-3,9-10,12,14H2,1H3/t21-/m1/s1

>  <InChI Key>
BNAKCEFXXMHXDQ-OAQYLSRUSA-N

