
 CHEMBL29730

 82 87  0  0  0  0  0  0  0  0999 V2000
    2.6548    2.4619   -4.9145 C   0  0  0  0  0
    4.0161    2.5827   -4.2473 C   0  0  0  0  0
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    4.7534   10.2353    0.1811 C   0  0  0  0  0
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    1.9960    3.2823   -4.6125 H   0  0  0  0  0
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    4.4851    3.5245   -4.5552 H   0  0  0  0  0
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    3.4262    1.5912   -2.4232 H   0  0  0  0  0
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    9.5098    0.4712    2.7577 H   0  0  0  0  0
    8.4094    2.5139    2.0462 H   0  0  0  0  0
    8.9866   -4.0541    1.9187 H   0  0  0  0  0
    7.9881   -5.2918    0.2543 H   0  0  0  0  0
    6.7269   -4.6331   -0.7850 H   0  0  0  0  0
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    2.8509   -4.4375    2.0958 H   0  0  0  0  0
    5.5675   -7.3656    3.7138 H   0  0  0  0  0
    7.2965   -6.6261    2.1374 H   0  0  0  0  0
    1.8216   -7.1482    2.3208 H   0  0  0  0  0
   -0.1571   -7.6828    3.6755 H   0  0  0  0  0
   -0.1788   -7.1516    6.0975 H   0  0  0  0  0
    1.7680   -6.1413    7.1536 H   0  0  0  0  0
    3.6744   -7.6049    7.8909 H   0  0  0  0  0
    3.3158   -6.1484    8.8926 H   0  0  0  0  0
    4.8800   -6.9934    9.0488 H   0  0  0  0  0
    7.5934    5.9000   -1.4923 H   0  0  0  0  0
    6.3368    7.9611   -2.0267 H   0  0  0  0  0
    3.4756    7.0086    1.0633 H   0  0  0  0  0
    4.7589    4.9670    1.6190 H   0  0  0  0  0
    5.8044   10.3097   -0.1068 H   0  0  0  0  0
    4.6680    9.8737    1.2084 H   0  0  0  0  0
    4.2896   11.2219    0.1072 H   0  0  0  0  0
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  3  4  1  0  0  0
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  6 37  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL29730

>  <PubChem CID>
44277653

>  <Formula>
C36H35N7O3S

>  <Molecular Weight>
645.782000

>  <IUPAC Name>
4-methylsulfinyl-N-[3-[[4-[2-(1-methyltetrazol-5-yl)phenyl]phenyl]methyl]-4-oxoquinazolin-6-yl]-N-pentylbenzamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCCN(C1=CC2=C(C=C1)N=CN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=NN5C)C(=O)C6=CC=C(C=C6)S(=O)C

>  <Isomeric SMILES>
CCCCCN(C1=CC2=C(C=C1)N=CN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=NN5C)C(=O)C6=CC=C(C=C6)S(=O)C

>  <InChI Std. ID>
InChI=1S/C36H35N7O3S/c1-4-5-8-21-43(35(44)27-15-18-29(19-16-27)47(3)46)28-17-20-33-32(22-28)36(45)42(24-37-33)23-25-11-13-26(14-12-25)30-9-6-7-10-31(30)34-38-39-40-41(34)2/h6-7,9-20,22,24H,4-5,8,21,23H2,1-3H3

>  <InChI Key>
AKFWPKUOGSKYLT-UHFFFAOYSA-N

