
 CHEMBL1779419

 74 79  0  0  0  0  0  0  0  0999 V2000
    4.5026    4.0476   -5.6628 C   0  0  0  0  0
    5.0996    3.3017   -4.5655 N   0  0  0  0  0
    4.3218    3.4621   -3.3386 C   0  0  0  0  0
    4.9785    2.7150   -2.2013 C   0  0  0  0  0
    5.9057    3.3571   -1.3643 C   0  0  0  0  0
    6.5860    2.6704   -0.3313 C   0  0  0  0  0
    6.2541    1.3038   -0.1286 C   0  0  0  0  0
    5.3290    0.6667   -0.9653 C   0  0  0  0  0
    4.7111    1.3611   -2.0024 C   0  0  0  0  0
    6.8462    0.6646    0.9306 O   0  0  0  0  0
    6.8018   -0.7556    0.9674 C   0  0  0  0  0
    7.6278    3.4126    0.5611 C   0  0  0  0  0
    6.9380    3.9593    1.8097 C   0  0  0  0  0
    7.0890    5.3467    1.8963 C   0  0  0  0  0
    6.6014    6.0346    3.0026 C   0  0  0  0  0
    5.8958    5.3369    3.9885 C   0  0  0  0  0
    5.7112    3.9576    3.8776 C   0  0  0  0  0
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    4.8570    3.1116    5.1076 Cl  0  0  0  0  0
    7.9160    5.8637    0.8472 N   0  0  0  0  0
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    8.5382    4.9389   -1.2117 O   0  0  0  0  0
    7.6626    7.4284    0.2803 S   0  0  0  0  0
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    7.6475    8.3552    1.3931 O   0  0  0  0  0
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    9.0121    8.7466   -1.7055 C   0  0  0  0  0
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   11.4106    8.6155   -2.0451 C   0  0  0  0  0
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   12.4603    9.0669   -2.7972 O   0  0  0  0  0
   13.5981    8.2140   -2.8476 C   0  0  0  0  0
    8.7991    2.5708    0.8654 N   0  0  0  0  0
    9.5396    2.6537    2.1055 C   0  0  0  0  0
   10.5617    1.5213    1.9862 C   0  0  0  0  0
   10.3665    0.9392    0.5852 C   0  0  0  0  0
    9.6653    2.0529   -0.1979 C   0  0  0  0  0
   10.7039    2.9943   -0.7484 C   0  0  0  0  0
   11.6747    3.6350   -0.1175 N   0  0  0  0  0
   12.3758    4.2399   -1.1278 C   0  0  0  0  0
   11.7790    3.9792   -2.3339 C   0  0  0  0  0
   10.7186    3.1569   -2.1094 O   0  0  0  0  0
    5.1122    3.9214   -6.5629 H   0  0  0  0  0
    4.4481    5.1183   -5.4407 H   0  0  0  0  0
    3.4982    3.6768   -5.8911 H   0  0  0  0  0
    6.0453    3.6463   -4.3978 H   0  0  0  0  0
    3.3037    3.0764   -3.4771 H   0  0  0  0  0
    4.2253    4.5214   -3.0691 H   0  0  0  0  0
    6.0888    4.4142   -1.5523 H   0  0  0  0  0
    5.0601   -0.3761   -0.8329 H   0  0  0  0  0
    4.0146    0.8406   -2.6564 H   0  0  0  0  0
    7.4533   -1.0858    1.7826 H   0  0  0  0  0
    5.7905   -1.1105    1.1878 H   0  0  0  0  0
    7.1855   -1.1910    0.0389 H   0  0  0  0  0
    6.7570    7.0995    3.1409 H   0  0  0  0  0
    5.5053    5.8758    4.8489 H   0  0  0  0  0
    6.1093    2.1827    2.7289 H   0  0  0  0  0
    8.0464    9.1584   -1.9897 H   0  0  0  0  0
   10.0842    9.8403   -3.2199 H   0  0  0  0  0
   12.4720    7.3518   -0.6349 H   0  0  0  0  0
   10.4739    6.6804    0.5910 H   0  0  0  0  0
   14.2907    8.6253   -3.5882 H   0  0  0  0  0
   13.3203    7.2052   -3.1725 H   0  0  0  0  0
   14.1208    8.1879   -1.8865 H   0  0  0  0  0
    8.9143    2.4703    2.9843 H   0  0  0  0  0
   10.0393    3.6201    2.2299 H   0  0  0  0  0
   11.5784    1.9113    2.1054 H   0  0  0  0  0
   10.4073    0.7480    2.7464 H   0  0  0  0  0
   11.3155    0.6147    0.1446 H   0  0  0  0  0
    9.7148    0.0584    0.6488 H   0  0  0  0  0
    9.0948    1.6117   -1.0223 H   0  0  0  0  0
   13.2603    4.8292   -0.9337 H   0  0  0  0  0
   11.9654    4.2587   -3.3597 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
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  4  5  2  0  0  0
  4  9  1  0  0  0
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  5 50  1  0  0  0
  6  7  2  0  0  0
  6 12  1  0  0  0
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 38 39  1  0  0  0
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 42 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1779419

>  <PubChem CID>
54582526

>  <Formula>
C31H31ClN4O6S

>  <Molecular Weight>
623.121000

>  <IUPAC Name>
(3R)-5-chloro-3-[2-methoxy-5-(methylaminomethyl)phenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CNCC1=CC(=C(C=C1)OC)C2(C3=C(C=CC(=C3)Cl)N(C2=O)S(=O)(=O)C4=CC=C(C=C4)OC)N5CCCC5C6=NC=CO6

>  <Isomeric SMILES>
CNCC1=CC(=C(C=C1)OC)[C@@]2(C3=C(C=CC(=C3)Cl)N(C2=O)S(=O)(=O)C4=CC=C(C=C4)OC)N5CCC[C@H]5C6=NC=CO6

>  <InChI Std. ID>
InChI=1S/C31H31ClN4O6S/c1-33-19-20-6-13-28(41-3)25(17-20)31(35-15-4-5-27(35)29-34-14-16-42-29)24-18-21(32)7-12-26(24)36(30(31)37)43(38,39)23-10-8-22(40-2)9-11-23/h6-14,16-18,27,33H,4-5,15,19H2,1-3H3/t27-,31+/m0/s1

>  <InChI Key>
CCDGXHHJZYGCCT-JTSJOTPCSA-N

