
 CHEMBL388972

 84 89  0  0  0  0  0  0  0  0999 V2000
    4.9167    1.9073   -5.6176 C   0  0  0  0  0
    5.2870    1.6884   -3.8882 S   0  0  0  0  0
    4.0473    1.6854   -3.1380 O   0  0  0  0  0
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    6.1110    3.1496   -3.5222 N   0  0  0  0  0
    7.0224    3.0218   -2.3465 C   0  0  0  0  0
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    5.2178    4.3351   -3.4129 C   0  0  0  0  0
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    5.5254    6.8978   -0.5426 N   0  0  0  0  0
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    3.6987    7.9733    0.9102 C   0  0  0  0  0
    2.3470    7.7000    1.5472 C   0  0  0  0  0
    1.3043    7.4952    0.4671 C   0  0  0  0  0
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    5.5020   11.5408   -1.3369 C   0  0  0  0  0
    5.2855   14.1601   -1.9454 Cl  0  0  0  0  0
    7.6904   12.6646    2.3478 Cl  0  0  0  0  0
    5.8484    2.0920   -6.1552 H   0  0  0  0  0
    4.2146    2.7312   -5.7458 H   0  0  0  0  0
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    7.7155    2.1891   -2.5065 H   0  0  0  0  0
    6.4423    2.8144   -1.4410 H   0  0  0  0  0
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    6.6379    5.7412   -4.1910 H   0  0  0  0  0
    4.5511    4.2108   -2.5568 H   0  0  0  0  0
    4.5991    4.4247   -4.3107 H   0  0  0  0  0
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    5.5865    4.8030   -0.5929 H   0  0  0  0  0
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    4.4365    8.1677    1.6979 H   0  0  0  0  0
    2.4116    6.8201    2.1999 H   0  0  0  0  0
    2.0782    8.5387    2.2004 H   0  0  0  0  0
    1.2974    5.2703    0.8676 H   0  0  0  0  0
   -0.1928    5.8833    0.0437 H   0  0  0  0  0
    1.1742    6.8700   -1.7200 H   0  0  0  0  0
    3.2287    5.3492   -1.2914 H   0  0  0  0  0
    3.4056    6.9547   -1.9703 H   0  0  0  0  0
    1.1959    9.2090   -1.6961 H   0  0  0  0  0
   -2.0161   11.7230   -0.3643 H   0  0  0  0  0
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    7.0386   10.0825    1.3210 H   0  0  0  0  0
    4.9397   11.3408   -2.2410 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL388972

>  <PubChem CID>
44424259

>  <Formula>
C31H41Cl2N5O4S

>  <Molecular Weight>
650.660000

>  <IUPAC Name>
3-(2,6-dichloropyridin-4-yl)-1-[(3R,6S)-6-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]urea

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CS(=O)(=O)N1CCC(CC1)CN(C2CCC3(CC3C2)C4=CC(=CC=C4)CN5CCC(C5)O)C(=O)NC6=CC(=NC(=C6)Cl)Cl

>  <Isomeric SMILES>
CS(=O)(=O)N1CCC(CC1)CN([C@@H]2CC[C@@]3(CC3C2)C4=CC(=CC=C4)CN5CC[C@@H](C5)O)C(=O)NC6=CC(=NC(=C6)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C31H41Cl2N5O4S/c1-43(41,42)37-11-6-21(7-12-37)19-38(30(40)34-25-15-28(32)35-29(33)16-25)26-5-9-31(17-24(31)14-26)23-4-2-3-22(13-23)18-36-10-8-27(39)20-36/h2-4,13,15-16,21,24,26-27,39H,5-12,14,17-20H2,1H3,(H,34,35,40)/t24?,26-,27+,31-/m1/s1

>  <InChI Key>
HQSKPDKYNHSDCK-NXCHCBTASA-N

