
 SCHEMBL15774302

 73 78  0  0  0  0  0  0  0  0999 V2000
    1.1851   -1.0860   -2.3972 C   0  0  0  0  0
    2.3916   -0.9952   -3.3204 C   0  0  0  0  0
    3.6461   -1.3027   -2.6479 N   0  0  0  0  0
    4.6391   -0.3882   -2.3435 C   0  0  0  0  0
    5.6305   -1.0818   -1.6515 C   0  0  0  0  0
    6.7669   -0.3800   -1.1791 C   0  0  0  0  0
    6.9504    0.9777   -1.4611 C   0  0  0  0  0
    5.9254    1.6356   -2.1613 C   0  0  0  0  0
    4.7604    0.9846   -2.5988 C   0  0  0  0  0
    8.1328    1.7713   -1.0548 C   0  0  0  0  0
    8.0646    3.0850   -0.8790 N   0  0  0  0  0
    9.3333    3.5351   -0.6547 C   0  0  0  0  0
   10.2352    2.4841   -0.6818 C   0  0  0  0  0
    9.4493    1.3609   -0.8825 N   0  0  0  0  0
   10.0017    0.0247   -0.8919 C   0  0  0  0  0
   10.2976   -0.5140   -2.2828 C   0  0  0  0  0
   10.8614   -1.8194   -2.1298 O   0  0  0  0  0
   11.2493   -2.3797   -3.3773 C   0  0  0  0  0
   11.6158    2.6710   -0.5278 C   0  0  0  0  0
   12.0650    3.9792   -0.3138 C   0  0  0  0  0
   11.1659    5.0535   -0.2518 C   0  0  0  0  0
    9.7894    4.8406   -0.4322 C   0  0  0  0  0
   11.6215    6.4418    0.0165 C   0  0  0  0  0
   10.9631    7.4066   -0.3346 O   0  0  0  0  0
   12.8358    6.5462    0.7185 N   0  0  0  0  0
   13.4636    7.9941    1.2413 S   0  0  0  0  0
   14.6255    7.6380    2.0347 O   0  0  0  0  0
   13.6303    8.8676    0.0988 O   0  0  0  0  0
   12.2063    8.6772    2.3243 C   0  0  0  0  0
   11.9770    7.7259    3.4652 C   0  0  0  0  0
   12.5998    7.8764    4.7128 C   0  0  0  0  0
   12.2665    6.9659    5.7249 C   0  0  0  0  0
   11.3557    5.9460    5.4795 C   0  0  0  0  0
   10.7995    5.8636    4.2201 C   0  0  0  0  0
   11.0939    6.7181    3.2172 N   0  0  0  0  0
   13.5496    8.9971    5.0237 C   0  0  0  0  0
    5.2433   -2.4551   -1.5938 C   0  0  0  0  0
    5.8499   -3.6123   -1.0603 C   0  0  0  0  0
    5.2253   -4.8534   -1.2105 C   0  0  0  0  0
    4.0119   -4.9540   -1.8820 C   0  0  0  0  0
    3.3884   -3.8216   -2.4141 C   0  0  0  0  0
    4.0209   -2.5765   -2.2544 C   0  0  0  0  0
    0.2743   -0.8078   -2.9368 H   0  0  0  0  0
    1.2931   -0.4187   -1.5360 H   0  0  0  0  0
    1.0446   -2.1015   -2.0135 H   0  0  0  0  0
    2.4552    0.0115   -3.7425 H   0  0  0  0  0
    2.2919   -1.6898   -4.1617 H   0  0  0  0  0
    7.4667   -0.9476   -0.5868 H   0  0  0  0  0
    6.0255    2.7010   -2.3755 H   0  0  0  0  0
    3.9967    1.5438   -3.1290 H   0  0  0  0  0
    9.3621   -0.6417   -0.3148 H   0  0  0  0  0
   10.9299    0.0330   -0.3069 H   0  0  0  0  0
   11.0151    0.1369   -2.7967 H   0  0  0  0  0
    9.3857   -0.5763   -2.8863 H   0  0  0  0  0
   11.6423   -3.3835   -3.1938 H   0  0  0  0  0
   12.0376   -1.7757   -3.8363 H   0  0  0  0  0
   10.3894   -2.4564   -4.0489 H   0  0  0  0  0
   12.3209    1.8475   -0.5815 H   0  0  0  0  0
   13.1371    4.1437   -0.2257 H   0  0  0  0  0
    9.0796    5.6618   -0.3985 H   0  0  0  0  0
   13.1232    5.7757    1.3148 H   0  0  0  0  0
   11.2917    8.8352    1.7471 H   0  0  0  0  0
   12.5537    9.6588    2.6569 H   0  0  0  0  0
   12.7103    7.0539    6.7144 H   0  0  0  0  0
   11.0823    5.2403    6.2558 H   0  0  0  0  0
   10.0753    5.0912    3.9763 H   0  0  0  0  0
   12.9937    9.9287    5.1680 H   0  0  0  0  0
   14.2816    9.1337    4.2233 H   0  0  0  0  0
   14.1180    8.7937    5.9378 H   0  0  0  0  0
    6.8041   -3.5439   -0.5467 H   0  0  0  0  0
    5.6968   -5.7447   -0.8049 H   0  0  0  0  0
    3.5401   -5.9273   -1.9960 H   0  0  0  0  0
    2.4420   -3.9167   -2.9364 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  2 47  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 49  1  0  0  0
  9 50  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 22  1  0  0  0
 13 19  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 18 57  1  0  0  0
 19 20  2  0  0  0
 19 58  1  0  0  0
 20 21  1  0  0  0
 20 59  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 60  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 61  1  0  0  0
 26 29  1  0  0  0
 26 28  2  0  0  0
 26 27  2  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 32 33  2  0  0  0
 32 64  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 34 35  2  0  0  0
 34 66  1  0  0  0
 36 67  1  0  0  0
 36 68  1  0  0  0
 36 69  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 70  1  0  0  0
 39 40  2  0  0  0
 39 71  1  0  0  0
 40 41  1  0  0  0
 40 72  1  0  0  0
 41 42  2  0  0  0
 41 73  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL15774302

>  <PubChem CID>
76280919

>  <Formula>
C32H31N5O4S

>  <Molecular Weight>
581.691000

>  <IUPAC Name>
2-(9-ethylcarbazol-3-yl)-1-(2-methoxyethyl)-N-[(3-methylpyridin-2-yl)methylsulfonyl]benzimidazole-5-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN1C2=C(C=C(C=C2)C3=NC4=C(N3CCOC)C=CC(=C4)C(=O)NS(=O)(=O)CC5=C(C=CC=N5)C)C6=CC=CC=C61

>  <Isomeric SMILES>
CCN1C2=C(C=C(C=C2)C3=NC4=C(N3CCOC)C=CC(=C4)C(=O)NS(=O)(=O)CC5=C(C=CC=N5)C)C6=CC=CC=C61

>  <InChI Std. ID>
InChI=1S/C32H31N5O4S/c1-4-36-28-10-6-5-9-24(28)25-18-22(11-13-29(25)36)31-34-26-19-23(12-14-30(26)37(31)16-17-41-3)32(38)35-42(39,40)20-27-21(2)8-7-15-33-27/h5-15,18-19H,4,16-17,20H2,1-3H3,(H,35,38)

>  <InChI Key>
ASAIEOHQNCLUAA-UHFFFAOYSA-N

