
 AC1MTPJP

 78 82  0  0  0  0  0  0  0  0999 V2000
    9.3116   -8.8849    0.3183 C   0  0  0  0  0
    8.4524   -7.7615    0.8714 C   0  0  0  0  0
    9.1275   -6.5049    0.6983 O   0  0  0  0  0
   10.0435   -6.2012    1.6729 C   0  0  0  0  0
   10.2321   -6.8928    2.6697 O   0  0  0  0  0
   10.8092   -4.9882    1.3894 C   0  0  0  0  0
   10.6492   -4.1207    0.3009 C   0  0  0  0  0
   11.7873   -2.8287    0.3206 S   0  0  0  0  0
   12.4694   -3.3917    1.7260 C   0  0  0  0  0
   11.8809   -4.5220    2.2094 C   0  0  0  0  0
   12.5539   -4.9810    3.4530 C   0  0  0  0  0
   13.4598   -3.7623    3.8177 C   0  0  0  0  0
   13.6113   -2.9016    2.5273 C   0  0  0  0  0
    9.7342   -4.2310   -0.7425 N   0  0  0  0  0
    9.5328   -3.3204   -1.7778 C   0  0  0  0  0
   10.0642   -2.2188   -1.8874 O   0  0  0  0  0
    8.4597   -3.7955   -2.7684 C   0  0  0  0  0
    7.1120   -3.2318   -2.3258 C   0  0  0  0  0
    8.8099   -3.2390   -4.4729 S   0  0  0  0  0
   10.3010   -4.0869   -4.8016 C   0  0  0  0  0
   11.5609   -3.6083   -4.5362 C   0  0  0  0  0
   12.4631   -4.5405   -4.9763 N   0  0  0  0  0
   11.8012   -5.6322   -5.5053 C   0  0  0  0  0
   12.2895   -6.8229   -6.0681 C   0  0  0  0  0
   11.3643   -7.7448   -6.5657 C   0  0  0  0  0
    9.9980   -7.4902   -6.5089 C   0  0  0  0  0
    9.5190   -6.3044   -5.9421 C   0  0  0  0  0
   10.4295   -5.3577   -5.4251 C   0  0  0  0  0
   13.9062   -4.3808   -4.9052 C   0  0  0  0  0
   14.4969   -3.8701   -6.2173 C   0  0  0  0  0
   15.9472   -3.7354   -6.1596 N   0  0  0  0  0
   16.7178   -3.8686   -7.2992 C   0  0  0  0  0
   16.2672   -4.2608   -8.3698 O   0  0  0  0  0
   18.1673   -3.5356   -7.1872 C   0  0  0  0  0
   18.6559   -2.6023   -6.2652 C   0  0  0  0  0
   20.0233   -2.2965   -6.2322 C   0  0  0  0  0
   20.9091   -2.9051   -7.1420 C   0  0  0  0  0
   20.4154   -3.8287   -8.0662 C   0  0  0  0  0
   19.0521   -4.1404   -8.0883 C   0  0  0  0  0
   22.2169   -2.4955   -7.0852 O   0  0  0  0  0
   23.1971   -3.3882   -7.5971 C   0  0  0  0  0
   20.5596   -1.3612   -5.3803 O   0  0  0  0  0
   19.9570   -1.2763   -4.0948 C   0  0  0  0  0
    8.7817   -9.8403    0.3639 H   0  0  0  0  0
   10.2465   -8.9788    0.8808 H   0  0  0  0  0
    9.5873   -8.6792   -0.7209 H   0  0  0  0  0
    8.1862   -7.9339    1.9206 H   0  0  0  0  0
    7.5157   -7.7027    0.3081 H   0  0  0  0  0
   11.8505   -5.2000    4.2610 H   0  0  0  0  0
   13.1660   -5.8666    3.2521 H   0  0  0  0  0
   14.4282   -4.0741    4.2211 H   0  0  0  0  0
   12.9601   -3.1636    4.5903 H   0  0  0  0  0
   14.5597   -3.1215    2.0270 H   0  0  0  0  0
   13.5541   -1.8335    2.7535 H   0  0  0  0  0
    9.1510   -5.0612   -0.7112 H   0  0  0  0  0
    8.4101   -4.8904   -2.7760 H   0  0  0  0  0
    7.1447   -2.1401   -2.2266 H   0  0  0  0  0
    6.8332   -3.6307   -1.3441 H   0  0  0  0  0
    6.3108   -3.4920   -3.0264 H   0  0  0  0  0
   11.8801   -2.6775   -4.0827 H   0  0  0  0  0
   13.3536   -7.0268   -6.1364 H   0  0  0  0  0
   11.7211   -8.6685   -7.0160 H   0  0  0  0  0
    9.2958   -8.2127   -6.9168 H   0  0  0  0  0
    8.4510   -6.1086   -5.9157 H   0  0  0  0  0
   14.3394   -5.3475   -4.6244 H   0  0  0  0  0
   14.1272   -3.6852   -4.0864 H   0  0  0  0  0
   14.0967   -2.8775   -6.4558 H   0  0  0  0  0
   14.2248   -4.5326   -7.0465 H   0  0  0  0  0
   16.3612   -3.3758   -5.3120 H   0  0  0  0  0
   17.9693   -2.0662   -5.6224 H   0  0  0  0  0
   21.0554   -4.2979   -8.8057 H   0  0  0  0  0
   18.6774   -4.8432   -8.8312 H   0  0  0  0  0
   23.1792   -4.3378   -7.0528 H   0  0  0  0  0
   24.1779   -2.9284   -7.4400 H   0  0  0  0  0
   23.0847   -3.5465   -8.6736 H   0  0  0  0  0
   18.9923   -0.7626   -4.1461 H   0  0  0  0  0
   20.6146   -0.6784   -3.4566 H   0  0  0  0  0
   19.8510   -2.2653   -3.6354 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  2 48  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
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 12 51  1  0  0  0
 12 52  1  0  0  0
 13 53  1  0  0  0
 13 54  1  0  0  0
 14 15  1  0  0  0
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 15 17  1  0  0  0
 15 16  2  0  0  0
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 19 20  1  0  0  0
 20 28  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
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 24 25  1  0  0  0
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 31 32  1  0  0  0
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 34 35  2  0  0  0
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 36 37  2  0  0  0
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 37 38  1  0  0  0
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 43 77  1  0  0  0
 43 78  1  0  0  0
M  END

>  <Chemical Name>
AC1MTPJP

>  <PubChem CID>
3653523

>  <Formula>
C32H35N3O6S2

>  <Molecular Weight>
621.767000

>  <IUPAC Name>
ethyl 2-[2-[1-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC(=O)C1=C(SC2=C1CCC2)NC(=O)C(C)SC3=CN(C4=CC=CC=C43)CCNC(=O)C5=CC(=C(C=C5)OC)OC

>  <Isomeric SMILES>
CCOC(=O)C1=C(SC2=C1CCC2)NC(=O)C(C)SC3=CN(C4=CC=CC=C43)CCNC(=O)C5=CC(=C(C=C5)OC)OC

>  <InChI Std. ID>
InChI=1S/C32H35N3O6S2/c1-5-41-32(38)28-22-10-8-12-26(22)43-31(28)34-29(36)19(2)42-27-18-35(23-11-7-6-9-21(23)27)16-15-33-30(37)20-13-14-24(39-3)25(17-20)40-4/h6-7,9,11,13-14,17-19H,5,8,10,12,15-16H2,1-4H3,(H,33,37)(H,34,36)

>  <InChI Key>
ABOQNHQAUAQISW-UHFFFAOYSA-N

