
 CHEMBL2336758

 78 82  0  0  0  0  0  0  0  0999 V2000
    1.6775    1.1154   -2.3796 C   0  0  0  0  0
    2.2882    2.5114   -2.2198 C   0  0  0  0  0
    2.3565    3.1884   -3.5974 C   0  0  0  0  0
    1.4467    3.3970   -1.2927 C   0  0  0  0  0
    3.6708    2.3806   -1.8013 O   0  0  0  0  0
    3.9870    1.9664   -0.5488 C   0  0  0  0  0
    3.1883    1.8083    0.3657 O   0  0  0  0  0
    5.3228    1.6859   -0.4247 N   0  0  0  0  0
    6.3450    1.8317   -1.4368 C   0  0  0  0  0
    7.3875    0.8029   -0.9981 C   0  0  0  0  0
    7.2496    0.7108    0.5253 C   0  0  0  0  0
    5.9371    1.4320    0.8622 C   0  0  0  0  0
    6.1553    2.7354    1.6677 C   0  0  0  0  0
    6.6061    3.9130    0.8918 N   0  0  0  0  0
    7.5592    3.7724   -0.2073 C   0  0  0  0  0
    6.8856    3.2647   -1.4883 C   0  0  0  0  0
    6.7574    5.0636    1.6750 C   0  0  0  0  0
    7.2713    6.1704    1.1278 N   0  0  0  0  0
    7.4126    7.2626    1.8813 C   0  0  0  0  0
    7.9451    8.4029    1.2906 C   0  0  0  0  0
    8.1604    9.5974    1.9955 C   0  0  0  0  0
    7.8377    9.6375    3.3577 C   0  0  0  0  0
    7.2699    8.5027    3.9535 C   0  0  0  0  0
    7.0572    7.3067    3.2259 C   0  0  0  0  0
    6.5130    6.1163    3.7290 C   0  0  0  0  0
    6.3722    5.0276    2.9536 N   0  0  0  0  0
    6.0953    6.0465    5.0886 N   0  0  0  0  0
    5.4084    4.9714    5.7035 C   0  0  0  0  0
    5.6244    4.7013    7.0640 C   0  0  0  0  0
    4.9915    3.6237    7.6933 C   0  0  0  0  0
    4.1147    2.8209    6.9638 C   0  0  0  0  0
    3.8151    3.1231    5.6367 C   0  0  0  0  0
    4.4532    4.2027    5.0215 C   0  0  0  0  0
    3.3761    1.3909    7.7136 S   0  0  0  0  0
    3.9025    1.2779    9.0614 O   0  0  0  0  0
    1.9509    1.4652    7.4719 O   0  0  0  0  0
    4.0407    0.0388    6.7715 C   0  0  0  0  0
    7.9860   10.6682    4.2469 O   0  0  0  0  0
    8.6803   11.8366    3.8350 C   0  0  0  0  0
    8.6810   10.7202    1.4105 O   0  0  0  0  0
    8.8003   10.7462   -0.0070 C   0  0  0  0  0
    1.6491    0.5790   -1.4255 H   0  0  0  0  0
    2.2833    0.5045   -3.0591 H   0  0  0  0  0
    0.6574    1.1645   -2.7736 H   0  0  0  0  0
    2.9907    2.6177   -4.2852 H   0  0  0  0  0
    2.8064    4.1850   -3.5165 H   0  0  0  0  0
    1.3639    3.2940   -4.0481 H   0  0  0  0  0
    1.2108    2.8989   -0.3477 H   0  0  0  0  0
    0.4876    3.6550   -1.7561 H   0  0  0  0  0
    1.9765    4.3233   -1.0467 H   0  0  0  0  0
    5.9397    1.5719   -2.4211 H   0  0  0  0  0
    8.4054    1.0446   -1.3179 H   0  0  0  0  0
    7.1352   -0.1747   -1.4288 H   0  0  0  0  0
    7.1944   -0.3421    0.8266 H   0  0  0  0  0
    8.1147    1.1353    1.0440 H   0  0  0  0  0
    5.2937    0.7684    1.4531 H   0  0  0  0  0
    5.1821    2.9814    2.1144 H   0  0  0  0  0
    6.8505    2.5258    2.4919 H   0  0  0  0  0
    8.0218    4.7271   -0.4857 H   0  0  0  0  0
    8.4001    3.1386    0.0924 H   0  0  0  0  0
    6.0720    3.9504   -1.7572 H   0  0  0  0  0
    7.6222    3.3195   -2.3002 H   0  0  0  0  0
    8.1975    8.3212    0.2370 H   0  0  0  0  0
    6.9918    8.5607    5.0038 H   0  0  0  0  0
    6.8354    6.4039    5.6825 H   0  0  0  0  0
    6.3072    5.3149    7.6462 H   0  0  0  0  0
    5.1951    3.4196    8.7425 H   0  0  0  0  0
    3.0935    2.5378    5.0716 H   0  0  0  0  0
    4.1984    4.4341    3.9892 H   0  0  0  0  0
    3.6975    0.1131    5.7381 H   0  0  0  0  0
    3.6785   -0.8922    7.2128 H   0  0  0  0  0
    5.1312    0.0713    6.8209 H   0  0  0  0  0
    9.6871   11.6033    3.4741 H   0  0  0  0  0
    8.7961   12.4785    4.7144 H   0  0  0  0  0
    8.0980   12.3992    3.0990 H   0  0  0  0  0
    9.1321   11.7483   -0.2950 H   0  0  0  0  0
    7.8353   10.5636   -0.4915 H   0  0  0  0  0
    9.5592   10.0356   -0.3497 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
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  2  5  1  0  0  0
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  5  6  1  0  0  0
  6  8  1  0  0  0
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  8  9  1  0  0  0
  8 12  1  0  0  0
  9 16  1  0  0  0
  9 10  1  0  0  0
  9 51  1  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2336758

>  <PubChem CID>
71717681

>  <Formula>
C29H37N5O6S

>  <Molecular Weight>
583.704000

>  <IUPAC Name>
tert-butyl 4-[6,7-dimethoxy-4-(4-methylsulfonylanilino)quinazolin-2-yl]-4,9-diazabicyclo[4.2.1]nonane-9-carboxylate

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1C2CCC1CN(CC2)C3=NC4=CC(=C(C=C4C(=N3)NC5=CC=C(C=C5)S(=O)(=O)C)OC)OC

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1C2CCC1CN(CC2)C3=NC4=CC(=C(C=C4C(=N3)NC5=CC=C(C=C5)S(=O)(=O)C)OC)OC

>  <InChI Std. ID>
InChI=1S/C29H37N5O6S/c1-29(2,3)40-28(35)34-19-9-10-20(34)17-33(14-13-19)27-31-23-16-25(39-5)24(38-4)15-22(23)26(32-27)30-18-7-11-21(12-8-18)41(6,36)37/h7-8,11-12,15-16,19-20H,9-10,13-14,17H2,1-6H3,(H,30,31,32)

>  <InChI Key>
AVZUGDCGZCTJAU-UHFFFAOYSA-N

