
 SCHEMBL1036899

 57 59  0  0  0  0  0  0  0  0999 V2000
    5.5509   -4.8670   -2.1742 C   0  0  0  0  0
    6.5476   -3.8747   -1.5724 C   0  0  0  0  0
    7.4416   -3.2276   -2.6332 C   0  0  0  0  0
    6.7186   -2.1979   -3.5066 C   0  0  0  0  0
    5.9012   -1.2422   -2.7582 N   0  0  0  0  0
    5.0807   -1.8145   -1.6847 C   0  0  0  0  0
    5.8510   -2.7687   -0.7804 C   0  0  0  0  0
    5.3421   -0.1058   -3.3637 C   0  0  0  0  0
    4.2832    0.3741   -2.9394 O   0  0  0  0  0
    6.1140    0.6913   -4.4333 C   0  0  0  0  0
    7.3836    1.3309   -3.8446 C   0  0  0  0  0
    7.1386    2.2268   -2.6218 C   0  0  0  0  0
    6.4127    3.4565   -2.9096 N   0  0  0  0  0
    5.0572    3.6089   -2.7609 C   0  0  0  0  0
    4.7291    4.9065   -3.0806 C   0  0  0  0  0
    5.9322    5.5734   -3.4052 C   0  0  0  0  0
    6.9612    4.6597   -3.2871 C   0  0  0  0  0
    8.3483    4.9105   -3.4923 C   0  0  0  0  0
    9.4836    5.0766   -3.6534 N   0  0  0  0  0
    6.4670   -0.0231   -5.6689 N   0  0  0  0  0
    5.2723   -0.5193   -6.7263 S   0  0  0  0  0
    5.8789   -1.5520   -7.5356 O   0  0  0  0  0
    4.0554   -0.7538   -5.9872 O   0  0  0  0  0
    5.0591    0.9074   -7.7573 C   0  0  0  0  0
    5.8566    1.0515   -8.8948 C   0  0  0  0  0
    5.6554    2.1417   -9.7446 C   0  0  0  0  0
    4.6332    3.0803   -9.5038 C   0  0  0  0  0
    3.8725    2.9261   -8.3268 C   0  0  0  0  0
    4.0602    1.8385   -7.4692 C   0  0  0  0  0
    2.6388    4.0722   -7.9244 Cl  0  0  0  0  0
    4.5247    4.2486  -10.2917 N   0  0  0  0  0
    6.6764    2.2883  -11.1347 Cl  0  0  0  0  0
    4.8928   -5.2711   -1.3970 H   0  0  0  0  0
    6.0793   -5.7099   -2.6319 H   0  0  0  0  0
    4.9201   -4.4132   -2.9441 H   0  0  0  0  0
    7.1863   -4.4394   -0.8808 H   0  0  0  0  0
    7.8960   -3.9960   -3.2702 H   0  0  0  0  0
    8.2698   -2.7217   -2.1195 H   0  0  0  0  0
    7.4840   -1.6631   -4.0678 H   0  0  0  0  0
    6.0631   -2.6967   -4.2292 H   0  0  0  0  0
    4.6812   -1.0045   -1.0629 H   0  0  0  0  0
    4.2231   -2.3160   -2.1485 H   0  0  0  0  0
    6.6102   -2.1993   -0.2275 H   0  0  0  0  0
    5.1753   -3.1990   -0.0323 H   0  0  0  0  0
    5.4491    1.5098   -4.7392 H   0  0  0  0  0
    7.8868    1.9145   -4.6271 H   0  0  0  0  0
    8.0900    0.5448   -3.5509 H   0  0  0  0  0
    8.1026    2.5171   -2.1870 H   0  0  0  0  0
    6.5965    1.6970   -1.8313 H   0  0  0  0  0
    4.4257    2.7907   -2.4362 H   0  0  0  0  0
    3.7309    5.3271   -3.0616 H   0  0  0  0  0
    6.0344    6.6162   -3.6831 H   0  0  0  0  0
    7.3275   -0.5619   -5.7335 H   0  0  0  0  0
    6.6310    0.3219   -9.1242 H   0  0  0  0  0
    3.4338    1.7233   -6.5874 H   0  0  0  0  0
    3.6050    4.6826  -10.2455 H   0  0  0  0  0
    4.8661    4.1273  -11.2432 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  7  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 20  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  2  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 18 19  3  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  2  0  0  0
 26 32  1  0  0  0
 27 28  1  0  0  0
 27 31  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 55  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1036899

>  <PubChem CID>
58509213

>  <Formula>
C21H25Cl2N5O3S

>  <Molecular Weight>
498.423000

>  <IUPAC Name>
4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CCN(CC1)C(=O)C(CCN2C=CC=C2C#N)NS(=O)(=O)C3=CC(=C(C(=C3)Cl)N)Cl

>  <Isomeric SMILES>
CC1CCN(CC1)C(=O)C(CCN2C=CC=C2C#N)NS(=O)(=O)C3=CC(=C(C(=C3)Cl)N)Cl

>  <InChI Std. ID>
InChI=1S/C21H25Cl2N5O3S/c1-14-4-8-28(9-5-14)21(29)19(6-10-27-7-2-3-15(27)13-24)26-32(30,31)16-11-17(22)20(25)18(23)12-16/h2-3,7,11-12,14,19,26H,4-6,8-10,25H2,1H3

>  <InChI Key>
ZYSPBBJRIQHKDF-UHFFFAOYSA-N

