
 CHEMBL94988

 59 64  0  0  0  0  0  0  0  0999 V2000
    1.8731   -4.9207   -4.3540 C   0  0  0  0  0
    1.2888   -4.2185   -3.1677 C   0  0  0  0  0
    2.0008   -3.5780   -2.1619 C   0  0  0  0  0
    0.9602   -2.8436   -1.0163 S   0  0  0  0  0
   -0.4547   -3.4212   -1.7876 C   0  0  0  0  0
   -0.1452   -4.1387   -2.9436 C   0  0  0  0  0
   -1.2252   -4.6642   -3.7014 C   0  0  0  0  0
   -2.5442   -4.4703   -3.2844 C   0  0  0  0  0
   -2.8246   -3.7597   -2.1279 C   0  0  0  0  0
   -1.7851   -3.2237   -1.3655 C   0  0  0  0  0
   -3.8345   -5.1238   -4.2176 Cl  0  0  0  0  0
    3.7452   -3.3399   -1.8028 S   0  0  0  0  0
    4.4753   -4.1350   -2.7633 O   0  0  0  0  0
    3.9110   -1.9049   -1.7266 O   0  0  0  0  0
    4.0370   -3.9467   -0.2388 N   0  0  0  0  0
    3.8592   -5.3500   -0.0533 C   0  0  0  0  0
    2.6666   -5.8391    0.4678 C   0  0  0  0  0
    2.4477   -7.2264    0.6363 C   0  0  0  0  0
    1.2379   -7.7601    1.1631 C   0  0  0  0  0
    1.1173   -9.1474    1.2484 C   0  0  0  0  0
    2.1747   -9.9374    0.8371 C   0  0  0  0  0
    3.3328   -9.4552    0.3450 N   0  0  0  0  0
    3.4633   -8.1254    0.2409 C   0  0  0  0  0
    4.6419   -7.6127   -0.2885 C   0  0  0  0  0
    4.8475   -6.2386   -0.4466 C   0  0  0  0  0
    0.2103   -6.8925    1.5813 N   0  0  0  0  0
   -1.1991   -7.3411    1.4250 C   0  0  0  0  0
   -2.1837   -6.1652    1.7005 C   0  0  0  0  0
   -1.9167   -5.5524    3.0085 N   0  0  0  0  0
   -2.7058   -4.3726    3.3334 C   0  0  0  0  0
   -1.8646   -3.6752    4.4107 C   0  0  0  0  0
   -0.5087   -4.3887    4.4060 C   0  0  0  0  0
   -0.5122   -5.1063    3.0727 C   0  0  0  0  0
    0.4580   -6.2883    2.9198 C   0  0  0  0  0
    2.9592   -4.9921   -4.3289 H   0  0  0  0  0
    1.5985   -4.3885   -5.2715 H   0  0  0  0  0
    1.4829   -5.9421   -4.4196 H   0  0  0  0  0
   -1.0249   -5.2243   -4.6113 H   0  0  0  0  0
   -3.8536   -3.6107   -1.8100 H   0  0  0  0  0
   -2.0021   -2.6614   -0.4614 H   0  0  0  0  0
    3.5658   -3.3551    0.4451 H   0  0  0  0  0
    1.8774   -5.1482    0.7465 H   0  0  0  0  0
    0.2310   -9.6244    1.6469 H   0  0  0  0  0
    2.1168  -11.0202    0.8990 H   0  0  0  0  0
    5.4229   -8.3053   -0.5955 H   0  0  0  0  0
    5.7799   -5.8785   -0.8738 H   0  0  0  0  0
   -1.4209   -8.1565    2.1255 H   0  0  0  0  0
   -1.3670   -7.7052    0.4042 H   0  0  0  0  0
   -3.2095   -6.5498    1.6735 H   0  0  0  0  0
   -2.0848   -5.4231    0.8987 H   0  0  0  0  0
   -3.6984   -4.6389    3.7095 H   0  0  0  0  0
   -2.8270   -3.7063    2.4701 H   0  0  0  0  0
   -2.3301   -3.7433    5.3993 H   0  0  0  0  0
   -1.7422   -2.6141    4.1650 H   0  0  0  0  0
   -0.4534   -5.0956    5.2428 H   0  0  0  0  0
    0.3233   -3.6839    4.5000 H   0  0  0  0  0
   -0.3107   -4.3774    2.2721 H   0  0  0  0  0
    1.4858   -5.9219    3.0203 H   0  0  0  0  0
    0.2962   -7.0376    3.7061 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 40  1  0  0  0
 12 15  1  0  0  0
 12 14  2  0  0  0
 12 13  2  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 25  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 26  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
 26 27  1  0  0  0
 26 34  1  0  0  0
 27 28  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
 28 29  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
 29 30  1  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
 31 32  1  0  0  0
 31 53  1  0  0  0
 31 54  1  0  0  0
 32 33  1  0  0  0
 32 55  1  0  0  0
 32 56  1  0  0  0
 33 34  1  0  0  0
 33 57  1  0  0  0
 34 58  1  0  0  0
 34 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL94988

>  <PubChem CID>
44328732

>  <Formula>
C25H25ClN4O2S2

>  <Molecular Weight>
513.071000

>  <IUPAC Name>
N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinolin-6-yl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(SC2=C1C=C(C=C2)Cl)S(=O)(=O)NC3=CC4=C(C=CN=C4C=C3)N5CCN6CCCC6C5

>  <Isomeric SMILES>
CC1=C(SC2=C1C=C(C=C2)Cl)S(=O)(=O)NC3=CC4=C(C=CN=C4C=C3)N5CCN6CCC[C@H]6C5

>  <InChI Std. ID>
InChI=1S/C25H25ClN4O2S2/c1-16-20-13-17(26)4-7-24(20)33-25(16)34(31,32)28-18-5-6-22-21(14-18)23(8-9-27-22)30-12-11-29-10-2-3-19(29)15-30/h4-9,13-14,19,28H,2-3,10-12,15H2,1H3/t19-/m0/s1

>  <InChI Key>
AGPJNLXSJLVUTM-IBGZPJMESA-N

