NP-MRD: Showing NP-Card for {[(7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}acetic acid (NP0213786)

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Record Information

Version

1.0

Created at

2022-09-05 12:52:41 UTC

Updated at

2022-09-05 12:52:41 UTC

NP-MRD ID

NP0213786

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{[(7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}acetic acid

Description

Not Available

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121353D          

104106  0  0  0  0            999 V2000
   -7.1137   -1.6367    1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6607   -1.2842    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6895   -2.0995    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363   -2.2224    0.9449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1264   -3.6833    0.5918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4075   -4.3338    1.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   -3.8314   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -3.8961   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -3.1998   -0.3028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2750   -1.8099   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028   -4.0461   -0.3532 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7773   -4.8559    0.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520   -3.3509   -0.3881 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3526   -2.7429   -1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -2.6893    0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -2.4358    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -2.6586    2.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049   -1.9278    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295   -2.4753    0.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -0.8281   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -1.0869   -1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910   -2.2834   -1.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538   -0.1781   -2.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218   -0.4969   -3.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    1.0085   -2.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971    1.3475   -1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    0.4054   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    0.9214    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435    0.3144    2.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037    2.2838    1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    2.5057    2.7008 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    1.3580    3.9275 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5893    1.4249    4.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422    0.6294    5.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242    2.3594    3.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    3.1838    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    4.5377    0.0164 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604    4.8500   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    6.0260   -0.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328    3.9716   -1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    4.3788   -2.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941    2.7458   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737    2.3592    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    3.1796    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    4.2305    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    4.0289   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    2.7084   -0.4656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0166    2.9069   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985    2.3110    0.8844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7390    2.6273    1.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009    0.8681    1.2395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3361    0.0056    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0746    0.4801   -0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3910    2.6779   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    3.2824   -2.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5732   -1.4597    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2741   -2.6855    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6172   -0.9223    2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7852   -2.7114    2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493   -1.7298   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165   -1.8071    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -4.1769    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682   -5.2806    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773   -3.8859   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061   -4.4712   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -3.0122    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028   -1.8045   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -1.1514   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -1.3253   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -4.7901   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064   -5.6373    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -4.2639   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -1.6742   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -3.0632   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -3.2331   -2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553   -2.3386    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870   -3.7011    3.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368   -2.0292    3.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731   -2.3960    3.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731   -3.0962   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7523    0.1616   -4.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -1.5733   -4.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792   -0.1899   -3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    1.7315   -3.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338    1.6592    4.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    0.3242    3.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    2.1924    3.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832    5.4836    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133    4.6315   -2.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    5.2351   -3.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671    3.5273   -3.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    2.0015   -1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475    1.3290    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    3.0475    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897    5.2264    0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059    4.8156   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712    1.9725   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1443    2.0943   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8475    3.8306   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9817    3.0965   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354    2.9203    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1715    2.0139    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861    0.4286    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950    0.8218    2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 31 32  1  0  0  0  0
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 27 20  1  0  0  0  0
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  3 59  1  0  0  0  0
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 51104  1  0  0  0  0
M  END

     RDKit          3D

104106  0  0  0  0  0  0  0  0999 V2000
   -7.1137   -1.6367    1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6607   -1.2842    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6895   -2.0995    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363   -2.2224    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -3.6833    0.5918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4075   -4.3338    1.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   -3.8314   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -3.8961   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -3.1998   -0.3028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2750   -1.8099   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028   -4.0461   -0.3532 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7773   -4.8559    0.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520   -3.3509   -0.3881 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3526   -2.7429   -1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -2.6893    0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -2.4358    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -2.6586    2.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049   -1.9278    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295   -2.4753    0.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -0.8281   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8910   -2.2834   -1.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538   -0.1781   -2.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218   -0.4969   -3.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    1.0085   -2.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971    1.3475   -1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    0.4054   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    0.9214    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435    0.3144    2.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037    2.2838    1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    2.5057    2.7008 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    1.3580    3.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    1.4249    4.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422    0.6294    5.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242    2.3594    3.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121353D          

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   -3.8354    2.9203    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2861    0.4286    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950    0.8218    2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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 27 20  1  0  0  0  0
 54 26  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  3 59  1  0  0  0  0
  4 60  1  0  0  0  0
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  5 62  1  6  0  0  0
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 49101  1  1  0  0  0
 50102  1  0  0  0  0
 51103  1  0  0  0  0
 51104  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0213786

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])SC1=C2N([H])C(=O)\C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)\C(=C([H])/C([H])([H])[C@]([H])(O[H])\C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(\C([H])=C(/C(=O)C3=C(O[H])C(=C([H])C(C2=O)=C3C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H49NO11S/c1-21-11-9-8-10-12-24(4)42(54)43-35-39(52)29-18-27(7)38(51)34(33(29)40(53)41(35)55-20-32(47)48)37(50)26(6)17-25(5)36(49)23(3)14-16-28(44)15-13-22(2)31(46)19-30(21)45/h8-14,16-18,21,23,25,28,30,36,44-45,49,51H,15,19-20H2,1-7H3,(H,43,54)(H,47,48)/b10-8-,11-9-,16-14-,22-13-,24-12-,26-17-/t21-,23-,25-,28-,30-,36-/m0/s1

> <INCHI_KEY>
ABYOOPVZTWKBKI-IYJDDRHTSA-N

> <FORMULA>
C42H49NO11S

> <MOLECULAR_WEIGHT>
775.91

> <EXACT_MASS>
775.302632576

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
80.52516076522399

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(7Z,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl}acetic acid

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.780075000666666

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.465929154023608

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.21429116423153

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7504550547998338

> <JCHEM_POLAR_SURFACE_AREA>
215.59999999999997

> <JCHEM_REFRACTIVITY>
219.78070000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(7Z,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104106  0  0  0  0  0  0  0  0999 V2000
   -7.1137   -1.6367    1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6607   -1.2842    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6895   -2.0995    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363   -2.2224    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -3.6833    0.5918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4075   -4.3338    1.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   -3.8314   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -3.8961   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -3.1998   -0.3028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2750   -1.8099   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028   -4.0461   -0.3532 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7773   -4.8559    0.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520   -3.3509   -0.3881 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3526   -2.7429   -1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -2.6893    0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -2.4358    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -2.6586    2.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9011    0.4054   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    0.9214    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435    0.3144    2.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6599    2.5057    2.7008 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0462    4.5377    0.0164 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2407    4.2305    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3985    2.3110    0.8844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7390    2.6273    1.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009    0.8681    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361    0.0056    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0746    0.4801   -0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3910    2.6779   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    3.2824   -2.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2741   -2.6855    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4159   -1.1514   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2064   -5.6373    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
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 40 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  2  0
 36 54  1  0
 54 55  2  0
 52  2  1  0
 27 20  1  0
 54 26  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  6
  6 63  1  0
  7 64  1  0
  8 65  1  0
  9 66  1  1
 10 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  6
 12 71  1  0
 13 72  1  1
 14 73  1  0
 14 74  1  0
 14 75  1  0
 15 76  1  0
 17 77  1  0
 17 78  1  0
 17 79  1  0
 22 80  1  0
 24 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  0
 32 85  1  0
 32 86  1  0
 35 87  1  0
 37 88  1  0
 41 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  0
 43 93  1  0
 44 94  1  0
 45 95  1  0
 46 96  1  0
 47 97  1  6
 48 98  1  0
 48 99  1  0
 48100  1  0
 49101  1  1
 50102  1  0
 51103  1  0
 51104  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.114  -1.637   1.600  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.661  -1.284   1.414  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.689  -2.099   1.745  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.436  -2.222   0.945  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.126  -3.683   0.592  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.408  -4.334   1.552  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.701  -3.831  -0.796  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.442  -3.896  -1.097  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.409  -3.200  -0.303  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.275  -1.810  -0.904  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.803  -4.046  -0.353  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.777  -4.856   0.811  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.152  -3.351  -0.388  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.353  -2.743  -1.696  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.358  -2.689   0.862  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.500  -2.436   1.476  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.660  -2.659   2.966  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.605  -1.928   0.673  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.729  -2.475   0.828  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.547  -0.828  -0.299  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.245  -1.087  -1.464  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.891  -2.283  -1.697  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.354  -0.178  -2.494  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.122  -0.497  -3.743  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.724   1.008  -2.297  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.997   1.347  -1.146  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.901   0.405  -0.111  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.131   0.921   0.998  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.844   0.314   2.102  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.504   2.284   1.070  0.00  0.00           C+0
HETATM   31  S   UNK     0       1.660   2.506   2.701  0.00  0.00           S+0
HETATM   32  C   UNK     0       2.144   1.358   3.928  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.589   1.425   4.339  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.042   0.629   5.198  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.424   2.359   3.775  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.606   3.184   0.061  0.00  0.00           C+0
HETATM   37  N   UNK     0       2.046   4.538   0.016  0.00  0.00           N+0
HETATM   38  C   UNK     0       0.760   4.850  -0.598  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.267   6.026  -0.385  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.033   3.972  -1.434  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.545   4.379  -2.803  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.394   2.746  -1.099  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.774   2.359   0.249  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.386   3.180   1.099  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.241   4.231   0.589  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.121   4.029  -0.372  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.855   2.708  -0.466  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.017   2.907  -1.401  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.399   2.311   0.884  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.739   2.627   1.033  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.201   0.868   1.240  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.336   0.006   0.841  0.00  0.00           C+0
HETATM   53  O   UNK     0      -6.075   0.480  -0.100  0.00  0.00           O+0
HETATM   54  C   UNK     0       3.391   2.678  -1.095  0.00  0.00           C+0
HETATM   55  O   UNK     0       3.676   3.282  -2.226  0.00  0.00           O+0
HETATM   56  H   UNK     0      -7.573  -1.460   0.583  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.274  -2.686   1.831  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.617  -0.922   2.279  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.785  -2.711   2.624  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.549  -1.730  -0.048  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.616  -1.807   1.557  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.151  -4.177   0.659  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.668  -5.281   1.672  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.477  -3.886  -1.592  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.106  -4.471  -1.960  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.701  -3.012   0.747  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.203  -1.805  -2.001  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.416  -1.151  -0.366  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.289  -1.325  -0.717  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.793  -4.790  -1.190  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.206  -5.637   0.704  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.859  -4.264  -0.405  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.179  -1.674  -1.832  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.320  -3.063  -2.214  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.611  -3.233  -2.406  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.455  -2.339   1.415  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.487  -3.701   3.263  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.937  -2.029   3.528  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.673  -2.396   3.299  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.973  -3.096  -1.195  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.752   0.162  -4.546  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.067  -1.573  -4.002  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.179  -0.190  -3.556  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.815   1.732  -3.127  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.634   1.659   4.943  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.846   0.324   3.811  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.091   2.192   3.061  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.483   5.484   0.395  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.613   4.632  -2.775  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.010   5.235  -3.214  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.367   3.527  -3.494  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.401   2.002  -1.874  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.548   1.329   0.610  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.229   3.047   2.196  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.190   5.226   0.994  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.306   4.816  -1.084  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.171   1.972  -0.908  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.144   2.094  -2.119  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.848   3.831  -2.031  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.982   3.096  -0.894  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.835   2.920   1.636  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.172   2.014   1.694  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.286   0.429   0.859  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.095   0.822   2.365  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   52                                                  
CONECT    3    2    4   59                                                  
CONECT    4    3    5   60   61                                             
CONECT    5    4    6    7   62                                             
CONECT    6    5   63                                                       
CONECT    7    5    8   64                                                  
CONECT    8    7    9   65                                                  
CONECT    9    8   10   11   66                                             
CONECT   10    9   67   68   69                                             
CONECT   11    9   12   13   70                                             
CONECT   12   11   71                                                       
CONECT   13   11   14   15   72                                             
CONECT   14   13   73   74   75                                             
CONECT   15   13   16   76                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   77   78   79                                             
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   80                                                       
CONECT   23   21   24   25                                                  
CONECT   24   23   81   82   83                                             
CONECT   25   23   26   84                                                  
CONECT   26   25   27   54                                                  
CONECT   27   26   28   20                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   85   86                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   87                                                       
CONECT   36   30   37   54                                                  
CONECT   37   36   38   88                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40   89   90   91                                             
CONECT   42   40   43   92                                                  
CONECT   43   42   44   93                                                  
CONECT   44   43   45   94                                                  
CONECT   45   44   46   95                                                  
CONECT   46   45   47   96                                                  
CONECT   47   46   48   49   97                                             
CONECT   48   47   98   99  100                                             
CONECT   49   47   50   51  101                                             
CONECT   50   49  102                                                       
CONECT   51   49   52  103  104                                             
CONECT   52   51   53    2                                                  
CONECT   53   52                                                            
CONECT   54   36   55   26                                                  
CONECT   55   54                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   14                                                            
CONECT   74   14                                                            
CONECT   75   14                                                            
CONECT   76   15                                                            
CONECT   77   17                                                            
CONECT   78   17                                                            
CONECT   79   17                                                            
CONECT   80   22                                                            
CONECT   81   24                                                            
CONECT   82   24                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   35                                                            
CONECT   88   37                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   41                                                            
CONECT   92   42                                                            
CONECT   93   43                                                            
CONECT   94   44                                                            
CONECT   95   45                                                            
CONECT   96   46                                                            
CONECT   97   47                                                            
CONECT   98   48                                                            
CONECT   99   48                                                            
CONECT  100   48                                                            
CONECT  101   49                                                            
CONECT  102   50                                                            
CONECT  103   51                                                            
CONECT  104   51                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  212    0
END

RDKit          3D

104106  0  0  0  0  0  0  0  0999 V2000
   -7.1137   -1.6367    1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6607   -1.2842    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6895   -2.0995    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363   -2.2224    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -3.6833    0.5918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4075   -4.3338    1.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   -3.8314   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -3.8961   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -3.1998   -0.3028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2750   -1.8099   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028   -4.0461   -0.3532 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7773   -4.8559    0.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520   -3.3509   -0.3881 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3526   -2.7429   -1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -2.6893    0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -2.4358    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -2.6586    2.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049   -1.9278    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295   -2.4753    0.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -0.8281   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -1.0869   -1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910   -2.2834   -1.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538   -0.1781   -2.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218   -0.4969   -3.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    1.0085   -2.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971    1.3475   -1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    0.4054   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    0.9214    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435    0.3144    2.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037    2.2838    1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    2.5057    2.7008 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    1.3580    3.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    1.4249    4.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422    0.6294    5.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242    2.3594    3.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    3.1838    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    4.5377    0.0164 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604    4.8500   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    6.0260   -0.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328    3.9716   -1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    4.3788   -2.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941    2.7458   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737    2.3592    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    3.1796    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    4.2305    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    4.0289   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    2.7084   -0.4656 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.3985    2.3110    0.8844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7390    2.6273    1.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009    0.8681    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361    0.0056    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0746    0.4801   -0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3910    2.6779   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    3.2824   -2.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5732   -1.4597    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2741   -2.6855    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6172   -0.9223    2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7852   -2.7114    2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493   -1.7298   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165   -1.8071    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -4.1769    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682   -5.2806    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773   -3.8859   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061   -4.4712   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -3.0122    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028   -1.8045   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4553   -2.3386    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9368   -2.0292    3.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731   -2.3960    3.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731   -3.0962   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7523    0.1616   -4.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -1.5733   -4.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792   -0.1899   -3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    1.7315   -3.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338    1.6592    4.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    0.3242    3.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    2.1924    3.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832    5.4836    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133    4.6315   -2.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    5.2351   -3.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671    3.5273   -3.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    2.0015   -1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475    1.3290    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    3.0475    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897    5.2264    0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059    4.8156   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712    1.9725   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0950    0.8218    2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
2-{[(7Z,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26Z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0,]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}acetate	Generator
2-{[(7Z,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26Z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0,]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulphanyl}acetate	Generator
2-{[(7Z,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26Z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0,]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulphanyl}acetic acid	Generator

Chemical Formula

C₄₂H₄₉NO₁₁S

Average Mass

775.9100 Da

Monoisotopic Mass

775.30263 Da

IUPAC Name

2-{[(7Z,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl}acetic acid

Traditional Name

{[(7Z,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl}acetic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])SC1=C2N([H])C(=O)\C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)\C(=C([H])/C([H])([H])[C@]([H])(O[H])\C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(\C([H])=C(/C(=O)C3=C(O[H])C(=C([H])C(C2=O)=C3C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C42H49NO11S/c1-21-11-9-8-10-12-24(4)42(54)43-35-39(52)29-18-27(7)38(51)34(33(29)40(53)41(35)55-20-32(47)48)37(50)26(6)17-25(5)36(49)23(3)14-16-28(44)15-13-22(2)31(46)19-30(21)45/h8-14,16-18,21,23,25,28,30,36,44-45,49,51H,15,19-20H2,1-7H3,(H,43,54)(H,47,48)/b10-8-,11-9-,16-14-,22-13-,24-12-,26-17-/t21-,23-,25-,28-,30-,36-/m0/s1

InChI Key

ABYOOPVZTWKBKI-IYJDDRHTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Aryl ketone
Quinone
Vinylogous thioester
Vinylogous acid
Cyclic carboximidic acid
Cyclic ketone
Thioenolether
Secondary alcohol
Ketone
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.88	ALOGPS
logP	4.78	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	-0.75	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	215.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	219.78 m³·mol⁻¹	ChemAxon
Polarizability	80.53 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

79715940

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {[(7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}acetic acid (NP0213786)

MOL for NP0213786 ({[(7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}acetic acid)

3D MOL for NP0213786 ({[(7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}acetic acid)

3D SDF for NP0213786 ({[(7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}acetic acid)

3D-SDF for NP0213786 ({[(7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}acetic acid)

PDB for NP0213786 ({[(7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}acetic acid)

3D PDB for NP0213786 ({[(7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}acetic acid)

SMILES for NP0213786 ({[(7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}acetic acid)

INCHI for NP0213786 ({[(7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}acetic acid)

Structure for NP0213786 ({[(7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}acetic acid)

3D Structure for NP0213786 ({[(7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}acetic acid)