
 CHEMBL1762693

 85 89  0  0  0  0  0  0  0  0999 V2000
    2.3165    7.2773   -7.1877 C   0  0  0  0  0
    2.0626    6.9608   -5.7109 C   0  0  0  0  0
    0.6510    7.4598   -5.2976 C   0  0  0  0  0
    0.3254    7.2592   -3.8709 N   0  0  0  0  0
    1.0966    8.1432   -2.9942 C   0  0  0  0  0
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    3.3992    4.8288   -5.2719 C   0  0  0  0  0
    3.4225    3.6111   -5.4322 O   0  0  0  0  0
    4.6010    5.6160   -4.7840 C   0  0  0  0  0
    5.9397    4.9142   -4.9911 C   0  0  0  0  0
    7.0632    5.8717   -4.6053 C   0  0  0  0  0
    6.9010    6.4276   -3.2361 N   0  0  0  0  0
    5.5422    6.8963   -2.8731 C   0  0  0  0  0
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    7.8572    5.7559   -2.0067 S   0  0  0  0  0
    7.0500    4.7749   -1.3189 O   0  0  0  0  0
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    6.1502   14.1383    1.9511 C   0  0  0  0  0
    5.6792   15.4022    1.5892 C   0  0  0  0  0
    5.5747   16.4037    2.5515 C   0  0  0  0  0
    5.9387   16.1525    3.8726 C   0  0  0  0  0
    6.4087   14.8878    4.2357 C   0  0  0  0  0
    4.9954   17.9612    2.1050 Cl  0  0  0  0  0
    3.3170    6.9536   -7.4943 H   0  0  0  0  0
    2.2396    8.3537   -7.3741 H   0  0  0  0  0
    1.5931    6.7664   -7.8329 H   0  0  0  0  0
    2.8108    7.5064   -5.1319 H   0  0  0  0  0
   -0.0788    6.9072   -5.9052 H   0  0  0  0  0
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    0.8730    9.2012   -3.1703 H   0  0  0  0  0
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    1.4689    4.9155   -5.7619 H   0  0  0  0  0
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    8.0275    5.3690   -4.7240 H   0  0  0  0  0
    7.0839    6.7207   -5.3004 H   0  0  0  0  0
    5.4616    7.0857   -1.7977 H   0  0  0  0  0
    5.3773    7.8632   -3.3643 H   0  0  0  0  0
    4.5660    4.9775   -2.7155 H   0  0  0  0  0
    3.4816    6.3039   -3.0449 H   0  0  0  0  0
    8.0913    5.8630    0.8427 H   0  0  0  0  0
    8.5097   10.4903   -0.8439 H   0  0  0  0  0
    8.1795    8.6362   -2.4432 H   0  0  0  0  0
    7.4311    6.0257    4.9102 H   0  0  0  0  0
    8.5759    7.3052    5.3452 H   0  0  0  0  0
   10.2981    5.8381    5.7744 H   0  0  0  0  0
    9.0076    4.6469    6.0003 H   0  0  0  0  0
   10.9221    4.1665    4.1487 H   0  0  0  0  0
    9.2233    3.8664    3.7197 H   0  0  0  0  0
   10.8439    6.4048    3.1703 H   0  0  0  0  0
    9.9837    5.3780    1.9944 H   0  0  0  0  0
    8.8803   10.7865    4.8192 H   0  0  0  0  0
    8.8860   12.7080    2.5031 H   0  0  0  0  0
    9.0270   13.1618    4.1836 H   0  0  0  0  0
    6.7500   12.2752    4.6916 H   0  0  0  0  0
    6.5501   11.7445    3.0396 H   0  0  0  0  0
    6.2340   13.3634    1.1911 H   0  0  0  0  0
    5.3984   15.5985    0.5578 H   0  0  0  0  0
    5.8603   16.9349    4.6227 H   0  0  0  0  0
    6.6922   14.7049    5.2700 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1762693

>  <PubChem CID>
54585912

>  <Formula>
C31H42ClN7O3S

>  <Molecular Weight>
628.233000

>  <IUPAC Name>
1-[2-[2-(4-chlorophenyl)ethylamino]-4-pyrrolidin-1-ylquinazolin-6-yl]sulfonyl-N-[1-(dimethylamino)propan-2-yl]piperidine-4-carboxamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(CN(C)C)NC(=O)C1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)N=C(N=C3N4CCCC4)NCCC5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
CC(CN(C)C)NC(=O)C1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)N=C(N=C3N4CCCC4)NCCC5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C31H42ClN7O3S/c1-22(21-37(2)3)34-30(40)24-13-18-39(19-14-24)43(41,42)26-10-11-28-27(20-26)29(38-16-4-5-17-38)36-31(35-28)33-15-12-23-6-8-25(32)9-7-23/h6-11,20,22,24H,4-5,12-19,21H2,1-3H3,(H,34,40)(H,33,35,36)

>  <InChI Key>
KZWFJJHHDKUIBN-UHFFFAOYSA-N

