
 CHEMBL342615

 87 90  0  0  0  0  0  0  0  0999 V2000
    1.6042    2.6720   -2.3675 C   0  0  0  0  0
    2.8344    2.7758   -1.4626 C   0  0  0  0  0
    2.3991    2.6588   -0.0009 C   0  0  0  0  0
    3.8699    1.7065   -1.8694 C   0  0  0  0  0
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    6.1592    0.6794   -1.5948 C   0  0  0  0  0
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    6.0813   -0.5437   -0.9641 N   0  0  0  0  0
    7.1163   -1.5818   -1.1573 C   0  0  0  0  0
    8.2506   -1.4713   -0.0966 C   0  0  0  0  0
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    8.2919   -0.2662    0.5583 N   0  0  0  0  0
    9.1310    0.0287    1.7261 C   0  0  0  0  0
    9.0414    1.5531    1.8438 C   0  0  0  0  0
    7.9219    2.0768    1.8611 O   0  0  0  0  0
   10.1787    2.3109    1.8722 N   0  0  0  0  0
   11.5587    1.8644    1.9224 C   0  0  0  0  0
   12.2647    2.9805    2.6711 C   0  0  0  0  0
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   10.0878    3.7739    1.9987 C   0  0  0  0  0
    9.4770    4.3551    0.7001 C   0  0  0  0  0
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    8.1594    4.7566    0.8316 N   0  0  0  0  0
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    5.6422    3.6250    0.9615 O   0  0  0  0  0
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    9.3956   -0.1468    4.4340 S   0  0  0  0  0
   10.7112   -0.7459    4.4151 O   0  0  0  0  0
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    5.6403   -4.2699    2.1777 N   0  0  0  0  0
    4.4170   -3.7412    1.8419 C   0  0  0  0  0
    3.2236   -3.7059    2.5720 C   0  0  0  0  0
    2.1133   -3.1106    1.9689 C   0  0  0  0  0
    2.1941   -2.5774    0.6850 C   0  0  0  0  0
    3.3960   -2.6225   -0.0323 C   0  0  0  0  0
    4.5348   -3.2100    0.5564 C   0  0  0  0  0
    1.8798    2.8160   -3.4173 H   0  0  0  0  0
    0.8646    3.4373   -2.1088 H   0  0  0  0  0
    1.1244    1.6918   -2.2725 H   0  0  0  0  0
    3.2715    3.7709   -1.6111 H   0  0  0  0  0
    1.9846    1.6685    0.2136 H   0  0  0  0  0
    1.6328    3.4058    0.2342 H   0  0  0  0  0
    3.2309    2.8323    0.6850 H   0  0  0  0  0
    4.0939    1.8218   -2.9387 H   0  0  0  0  0
    3.4243    0.7085   -1.7607 H   0  0  0  0  0
    4.9952    1.5532   -0.0183 H   0  0  0  0  0
    5.4879   -0.6410   -0.1462 H   0  0  0  0  0
    7.5959   -1.4056   -2.1279 H   0  0  0  0  0
    7.5756    0.4193    0.3450 H   0  0  0  0  0
   10.1404   -0.3363    1.5309 H   0  0  0  0  0
   11.6689    0.8998    2.4199 H   0  0  0  0  0
   11.9203    1.7838    0.8916 H   0  0  0  0  0
   12.1198    2.8546    3.7514 H   0  0  0  0  0
   13.3391    3.0119    2.4718 H   0  0  0  0  0
   11.6021    5.0418    2.9369 H   0  0  0  0  0
   11.9879    4.6011    1.2731 H   0  0  0  0  0
    9.4688    4.0134    2.8708 H   0  0  0  0  0
    7.6804    4.4066    1.6628 H   0  0  0  0  0
    7.8556    4.6030   -1.2346 H   0  0  0  0  0
    6.5052    3.0792   -2.0362 H   0  0  0  0  0
    7.5433    6.9748   -0.5855 H   0  0  0  0  0
    4.9985    5.7592   -1.7840 H   0  0  0  0  0
    6.4973    6.1008   -2.6679 H   0  0  0  0  0
    5.5592    7.4250   -1.9644 H   0  0  0  0  0
    4.9316    6.1497    0.7820 H   0  0  0  0  0
    5.5363    7.7882    0.5365 H   0  0  0  0  0
    6.4013    6.6920    1.6164 H   0  0  0  0  0
    8.5318   -1.6971    2.8916 H   0  0  0  0  0
    7.4708   -0.2894    3.1009 H   0  0  0  0  0
    9.1565   -1.4948    6.0740 H   0  0  0  0  0
    7.2943   -3.7242   -1.4310 H   0  0  0  0  0
    5.7580   -3.0620   -1.9633 H   0  0  0  0  0
    7.5522   -4.4273    1.2459 H   0  0  0  0  0
    5.8430   -4.7403    3.0492 H   0  0  0  0  0
    3.1546   -4.1292    3.5691 H   0  0  0  0  0
    1.1696   -3.0713    2.5093 H   0  0  0  0  0
    1.3135   -2.1289    0.2321 H   0  0  0  0  0
    3.4393   -2.2158   -1.0384 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
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  2  4  1  0  0  0
  2  3  1  0  0  0
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  9 57  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL342615

>  <PubChem CID>
44357212

>  <Formula>
C30H42N6O8S

>  <Molecular Weight>
646.760000

>  <IUPAC Name>
[(3R,6S,9R,12S,15R)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]methanesulfonic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C(C)C)CS(=O)(=O)O)CC3=CNC4=CC=CC=C43

>  <Isomeric SMILES>
CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N1)C(C)C)CS(=O)(=O)O)CC3=CNC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C30H42N6O8S/c1-16(2)12-21-26(37)32-22(13-18-14-31-20-9-6-5-8-19(18)20)27(38)34-23(15-45(42,43)44)30(41)36-11-7-10-24(36)28(39)35-25(17(3)4)29(40)33-21/h5-6,8-9,14,16-17,21-25,31H,7,10-13,15H2,1-4H3,(H,32,37)(H,33,40)(H,34,38)(H,35,39)(H,42,43,44)/t21-,22+,23+,24-,25+/m1/s1

>  <InChI Key>
BDGDGFUNKMWECN-MQZWXTIWSA-N

