
 Vismodegib

 41 43  0  0  0  0  0  0  0  0999 V2000
    0.8982    3.7562    4.1744 C   0  0  0  0  0
    2.0099    2.8184    3.1598 S   0  0  0  0  0
    2.8333    1.9941    4.0230 O   0  0  0  0  0
    1.2525    2.2341    2.0700 O   0  0  0  0  0
    3.0617    4.0646    2.4532 C   0  0  0  0  0
    2.7035    4.6654    1.2436 C   0  0  0  0  0
    3.5161    5.6636    0.6896 C   0  0  0  0  0
    4.6999    6.0527    1.3372 C   0  0  0  0  0
    5.0504    5.4112    2.5443 C   0  0  0  0  0
    4.2444    4.4191    3.1015 C   0  0  0  0  0
    5.6316    7.1332    0.8864 C   0  0  0  0  0
    6.2783    7.7083    1.7569 O   0  0  0  0  0
    5.6925    7.3926   -0.4684 N   0  0  0  0  0
    6.5323    8.3169   -1.1264 C   0  0  0  0  0
    7.5839    8.9970   -0.5059 C   0  0  0  0  0
    8.4295    9.8985   -1.2017 C   0  0  0  0  0
    8.1705   10.0912   -2.5704 C   0  0  0  0  0
    7.1093    9.4241   -3.1985 C   0  0  0  0  0
    6.3013    8.5389   -2.4836 C   0  0  0  0  0
    9.1513   11.0888   -3.5915 Cl  0  0  0  0  0
    9.5285   10.5387   -0.4464 C   0  0  0  0  0
    9.8379   11.8961   -0.5191 C   0  0  0  0  0
   10.8642   12.4080    0.2750 C   0  0  0  0  0
   11.5388   11.5645    1.1467 C   0  0  0  0  0
   11.1649   10.2347    1.1798 C   0  0  0  0  0
   10.1917    9.7111    0.4050 N   0  0  0  0  0
    2.9354    6.3839   -0.7713 Cl  0  0  0  0  0
    0.3489    4.4593    3.5455 H   0  0  0  0  0
    1.4716    4.2856    4.9379 H   0  0  0  0  0
    0.2021    3.0607    4.6484 H   0  0  0  0  0
    1.7891    4.3630    0.7373 H   0  0  0  0  0
    5.9682    5.6928    3.0645 H   0  0  0  0  0
    4.5440    3.9388    4.0316 H   0  0  0  0  0
    5.0306    6.9045   -1.0604 H   0  0  0  0  0
    7.7998    8.8260    0.5466 H   0  0  0  0  0
    6.9159    9.5795   -4.2582 H   0  0  0  0  0
    5.4939    8.0314   -3.0050 H   0  0  0  0  0
    9.2852   12.5662   -1.1689 H   0  0  0  0  0
   11.1230   13.4615    0.2208 H   0  0  0  0  0
   12.3293   11.9344    1.7889 H   0  0  0  0  0
   11.6454    9.5328    1.8535 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 33  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 36  1  0  0  0
 19 37  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 38  1  0  0  0
 23 24  2  0  0  0
 23 39  1  0  0  0
 24 25  1  0  0  0
 24 40  1  0  0  0
 25 26  2  0  0  0
 25 41  1  0  0  0
M  END

>  <Chemical Name>
Vismodegib

>  <PubChem CID>
24776445

>  <Formula>
C19H14Cl2N2O3S

>  <Molecular Weight>
421.292000

>  <IUPAC Name>
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)C3=CC=CC=N3)Cl

>  <Isomeric SMILES>
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)C3=CC=CC=N3)Cl

>  <InChI Std. ID>
InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)

>  <InChI Key>
BPQMGSKTAYIVFO-UHFFFAOYSA-N

