
 CHEMBL346994

 52 55  0  0  0  0  0  0  0  0999 V2000
    3.3424   -0.9183   -0.0238 C   0  0  0  0  0
    4.6243   -0.2706   -0.0075 N   0  0  0  0  0
    5.1341    0.3856    0.9681 C   0  0  0  0  0
    4.5912    0.7342    2.1983 N   0  0  0  0  0
    3.1462    0.6041    2.9735 S   0  0  0  0  0
    2.5996   -0.7213    2.8122 O   0  0  0  0  0
    3.3595    1.1545    4.2959 O   0  0  0  0  0
    2.0721    1.7627    2.1432 C   0  0  0  0  0
    2.3558    3.1314    2.2127 C   0  0  0  0  0
    1.4698    4.0497    1.6415 C   0  0  0  0  0
    0.3089    3.5987    1.0109 C   0  0  0  0  0
    0.0184    2.2360    0.9535 C   0  0  0  0  0
    0.8945    1.3148    1.5329 C   0  0  0  0  0
   -0.7827    4.7337    0.3167 Cl  0  0  0  0  0
    6.4302    0.8664    0.8653 N   0  0  0  0  0
    7.2158    0.6169   -0.3420 C   0  0  0  0  0
    8.4980    1.4022   -0.0987 C   0  0  0  0  0
    8.4268    1.4796    1.4117 C   0  0  0  0  0
    7.2438    1.2635    1.9201 N   0  0  0  0  0
    9.6261    1.8160    2.2167 C   0  0  0  0  0
   10.9072    1.4476    1.7817 C   0  0  0  0  0
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   11.8737    2.4317    3.7635 C   0  0  0  0  0
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    9.4767    2.4817    3.4366 C   0  0  0  0  0
   13.2581    2.8113    4.7109 Cl  0  0  0  0  0
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    7.5065    4.9736   -1.0987 C   0  0  0  0  0
    8.5054    5.2877   -2.0146 C   0  0  0  0  0
    9.5030    4.3578   -2.2986 C   0  0  0  0  0
    9.5020    3.1103   -1.6707 C   0  0  0  0  0
    3.2144   -1.4103   -0.9937 H   0  0  0  0  0
    2.5243   -0.2090    0.0658 H   0  0  0  0  0
    3.2782   -1.7108    0.7252 H   0  0  0  0  0
    5.2960    1.1849    2.7830 H   0  0  0  0  0
    3.2445    3.4879    2.7285 H   0  0  0  0  0
    1.6797    5.1146    1.7041 H   0  0  0  0  0
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    7.4397   -0.4555   -0.4069 H   0  0  0  0  0
    9.3514    0.8114   -0.4420 H   0  0  0  0  0
   11.0629    0.8993    0.8585 H   0  0  0  0  0
   13.0188    1.4550    2.2177 H   0  0  0  0  0
   10.4831    3.3247    5.1492 H   0  0  0  0  0
    8.4898    2.7693    3.7940 H   0  0  0  0  0
    6.7064    3.5127    0.2390 H   0  0  0  0  0
    6.7251    5.6959   -0.8751 H   0  0  0  0  0
    8.5047    6.2561   -2.5078 H   0  0  0  0  0
   10.2820    4.6050   -3.0158 H   0  0  0  0  0
   10.2902    2.4020   -1.9172 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  3 15  1  0  0  0
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  4  5  1  0  0  0
  4 36  1  0  0  0
  5  8  1  0  0  0
  5  7  2  0  0  0
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  9 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL346994

>  <PubChem CID>
11363773

>  <Formula>
C23H20Cl2N4O2S

>  <Molecular Weight>
487.399000

>  <IUPAC Name>
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN=C(NS(=O)(=O)C1=CC=C(C=C1)Cl)N2CC(C(=N2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4

>  <Isomeric SMILES>
CN=C(NS(=O)(=O)C1=CC=C(C=C1)Cl)N2C[C@H](C(=N2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)/t21-/m0/s1

>  <InChI Key>
AXJQVVLKUYCICH-NRFANRHFSA-N

