
 CGP71683A

 63 67  0  0  0  0  0  0  0  0999 V2000
    1.0485    1.5302   -0.2071 C   0  0  0  0  0
   -0.4148    1.6379    0.2221 C   0  0  0  0  0
   -1.2881    0.4990   -0.3354 C   0  0  0  0  0
   -0.6543   -0.8938   -0.1661 C   0  0  0  0  0
    0.8082   -0.9250   -0.6029 C   0  0  0  0  0
    1.6541    0.1513    0.0977 C   0  0  0  0  0
    1.7844   -0.0666    1.6216 C   0  0  0  0  0
    2.3713   -1.3629    1.9001 N   0  0  0  0  0
    2.4538   -1.6984    3.2446 C   0  0  0  0  0
    3.4716   -2.5003    3.5695 N   0  0  0  0  0
    3.5906   -2.8727    4.8484 C   0  0  0  0  0
    4.6374   -3.7122    5.2116 C   0  0  0  0  0
    4.8246   -4.1332    6.5319 C   0  0  0  0  0
    3.9517   -3.7046    7.5232 C   0  0  0  0  0
    2.8936   -2.8651    7.1838 C   0  0  0  0  0
    2.7033   -2.4527    5.8415 C   0  0  0  0  0
    1.6714   -1.6261    5.3901 C   0  0  0  0  0
    1.5461   -1.2414    4.1145 N   0  0  0  0  0
    0.6963   -1.1218    6.2613 N   0  0  0  0  0
   -2.7127    0.5585    0.2470 C   0  0  0  0  0
   -2.7247    0.1546    1.6556 N   0  0  0  0  0
   -4.1846    0.1115    2.4844 S   0  0  0  0  0
   -3.8509   -0.1967    3.8593 O   0  0  0  0  0
   -4.8859    1.3276    2.1464 O   0  0  0  0  0
   -4.9520   -1.3350    1.7787 C   0  0  0  0  0
   -4.2588   -2.5380    2.0180 C   0  0  0  0  0
   -4.6988   -3.7263    1.4548 C   0  0  0  0  0
   -5.8284   -3.7205    0.6451 C   0  0  0  0  0
   -6.5465   -2.5389    0.4017 C   0  0  0  0  0
   -7.6780   -2.5954   -0.4294 C   0  0  0  0  0
   -8.4362   -1.4601   -0.6974 C   0  0  0  0  0
   -8.0767   -0.2520   -0.1256 C   0  0  0  0  0
   -6.9505   -0.1782    0.6997 C   0  0  0  0  0
   -6.1346   -1.3077    0.9820 C   0  0  0  0  0
    1.1166    1.7211   -1.2859 H   0  0  0  0  0
    1.6319    2.3175    0.2848 H   0  0  0  0  0
   -0.8146    2.5998   -0.1232 H   0  0  0  0  0
   -0.4679    1.6692    1.3154 H   0  0  0  0  0
   -1.3791    0.6784   -1.4165 H   0  0  0  0  0
   -0.7178   -1.2322    0.8738 H   0  0  0  0  0
   -1.2203   -1.6243   -0.7577 H   0  0  0  0  0
    1.2238   -1.9230   -0.4230 H   0  0  0  0  0
    0.8582   -0.7666   -1.6882 H   0  0  0  0  0
    2.6631    0.1184   -0.3348 H   0  0  0  0  0
    0.7998    0.0136    2.0946 H   0  0  0  0  0
    2.4158    0.7253    2.0448 H   0  0  0  0  0
    3.2892   -1.5342    1.5049 H   0  0  0  0  0
    5.3295   -4.0494    4.4429 H   0  0  0  0  0
    5.6551   -4.7898    6.7786 H   0  0  0  0  0
    4.0944   -4.0180    8.5541 H   0  0  0  0  0
    2.2197   -2.5192    7.9641 H   0  0  0  0  0
    0.0378   -0.5896    5.6966 H   0  0  0  0  0
    0.2242   -1.8726    6.7531 H   0  0  0  0  0
   -3.3609   -0.1122   -0.3277 H   0  0  0  0  0
   -3.1030    1.5769    0.1486 H   0  0  0  0  0
   -1.9304    0.3544    2.2602 H   0  0  0  0  0
   -3.3606   -2.5444    2.6341 H   0  0  0  0  0
   -4.1580   -4.6521    1.6348 H   0  0  0  0  0
   -6.1512   -4.6608    0.2010 H   0  0  0  0  0
   -7.9824   -3.5377   -0.8814 H   0  0  0  0  0
   -9.3077   -1.5228   -1.3430 H   0  0  0  0  0
   -8.6680    0.6409   -0.3129 H   0  0  0  0  0
   -6.7451    0.7986    1.1248 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  9 18  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  2  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 15 16  2  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
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 17 19  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 26  2  0  0  0
 25 34  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 33 63  1  0  0  0
M  END

>  <Chemical Name>
CGP71683A

>  <PubChem CID>
5312114

>  <Formula>
C26H29N5O2S

>  <Molecular Weight>
475.611000

>  <IUPAC Name>
N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(CCC1CNC2=NC3=CC=CC=C3C(=N2)N)CNS(=O)(=O)C4=CC=CC5=CC=CC=C54

>  <Isomeric SMILES>
C1CC(CCC1CNC2=NC3=CC=CC=C3C(=N2)N)CNS(=O)(=O)C4=CC=CC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C26H29N5O2S/c27-25-22-9-3-4-10-23(22)30-26(31-25)28-16-18-12-14-19(15-13-18)17-29-34(32,33)24-11-5-7-20-6-1-2-8-21(20)24/h1-11,18-19,29H,12-17H2,(H3,27,28,30,31)

>  <InChI Key>
UULIGRNKXHCLQN-UHFFFAOYSA-N

