NP-MRD: Showing NP-Card for Ansamitocin P-3 (NP0011096)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-01-05 20:54:03 UTC

Updated at

2021-07-15 17:07:57 UTC

NP-MRD ID

NP0011096

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ansamitocin P-3

Provided By

NPAtlas

Description

Ansamitocin P-3 is found in Actinomyces sp., Actinosynnema pretiosum and Nocardia sp. No. C-15003 (N-1). It was first documented in 1990 (PMID: 2298279). Based on a literature review very few articles have been published on (1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]Hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-methylpropanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121363D          

 87 90  0  0  0  0            999 V2000
   -2.5375    6.3189   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7679   -0.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    4.4971    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    3.7574   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110    2.4605    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    1.8843    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    2.6132    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    3.9078    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686    4.9155    0.7959 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    2.3144    1.8934 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    3.3350    2.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552    1.0957    1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    0.7439    2.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    0.2229    0.6227 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7894   -0.5566    0.6316 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8562    0.1870    0.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746    0.4683    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0379    0.0588    2.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    1.2450    0.3123 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1937    1.3976    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6443    0.5285   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -1.8502   -0.1348 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3035   -3.0315    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -1.8521   -1.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659   -1.9277   -1.0531 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9573   -3.2828   -1.2156 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6545   -3.9861   -2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -2.9888   -1.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2176   -2.9304   -0.1946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4957   -2.1033   -0.5006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9121   -0.9976   -1.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221   -2.8876   -1.4405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -3.7070   -2.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114   -4.2267   -3.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -3.9483   -2.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -1.8628    0.7883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4252   -3.1778    1.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874   -3.4055    2.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231   -1.2090    0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950   -0.8277   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253   -0.0281   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605    1.1566   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506    1.8068   -2.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924    1.9188    0.2193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3262    6.4973   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330    5.6251   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    7.2819   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293    4.2181   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478    0.8377    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    2.7268    3.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    3.5930    2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    4.0964    3.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -0.4086    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    0.8577   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591   -0.7917    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522    2.2486    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750    2.2027    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1846    1.6120    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172    0.4420    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165    0.7403   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    0.9217   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352   -0.5551   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918   -3.8063   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -3.5185    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535   -2.7660    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -1.0107   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -3.8680   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   -3.6514   -2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -3.7065   -3.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707   -5.0841   -2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -2.0491   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -3.9525    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -2.4525    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885   -0.9550   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2563   -2.8663   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   -1.4877    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676   -2.6723    3.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856   -4.3920    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -3.4365    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816   -1.0361    1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2424   -1.1789    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -0.3658   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569    2.6993   -2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    2.1469   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737    1.1552   -3.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020    2.7893   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7581    1.5056    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  8  3  1  0  0  0  0
 25 22  1  0  0  0  0
 35 28  1  0  0  0  0
 44  5  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  4 48  1  0  0  0  0
  6 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  1  0  0  0
 19 56  1  6  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 25 66  1  6  0  0  0
 26 67  1  1  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  6  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 36 76  1  1  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 39 80  1  0  0  0  0
 40 81  1  0  0  0  0
 41 82  1  0  0  0  0
 43 83  1  0  0  0  0
 43 84  1  0  0  0  0
 43 85  1  0  0  0  0
 44 86  1  0  0  0  0
 44 87  1  0  0  0  0
M  END

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
   -2.5375    6.3189   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7679   -0.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    4.4971    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    3.7574   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110    2.4605    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    1.8843    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    2.6132    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    3.9078    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686    4.9155    0.7959 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    2.3144    1.8934 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    3.3350    2.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552    1.0957    1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    0.7439    2.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    0.2229    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894   -0.5566    0.6316 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8562    0.1870    0.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746    0.4683    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0379    0.0588    2.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    1.2450    0.3123 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1937    1.3976    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6443    0.5285   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -1.8502   -0.1348 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3035   -3.0315    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -1.8521   -1.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659   -1.9277   -1.0531 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9573   -3.2828   -1.2156 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6545   -3.9861   -2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -2.9888   -1.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2176   -2.9304   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -2.1033   -0.5006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9121   -0.9976   -1.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221   -2.8876   -1.4405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -3.7070   -2.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114   -4.2267   -3.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -3.9483   -2.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -1.8628    0.7883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4252   -3.1778    1.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874   -3.4055    2.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231   -1.2090    0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950   -0.8277   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253   -0.0281   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605    1.1566   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506    1.8068   -2.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924    1.9188    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262    6.4973   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330    5.6251   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    7.2819   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293    4.2181   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478    0.8377    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    2.7268    3.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    3.5930    2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    4.0964    3.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -0.4086    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    0.8577   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591   -0.7917    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522    2.2486    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750    2.2027    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1846    1.6120    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172    0.4420    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165    0.7403   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    0.9217   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352   -0.5551   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918   -3.8063   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -3.5185    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535   -2.7660    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -1.0107   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -3.8680   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   -3.6514   -2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -3.7065   -3.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707   -5.0841   -2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -2.0491   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -3.9525    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -2.4525    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885   -0.9550   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2563   -2.8663   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   -1.4877    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676   -2.6723    3.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856   -4.3920    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -3.4365    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816   -1.0361    1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2424   -1.1789    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -0.3658   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569    2.6993   -2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    2.1469   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737    1.1552   -3.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020    2.7893   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7581    1.5056    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 15 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 30 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
  8  3  1  0
 25 22  1  0
 35 28  1  0
 44  5  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  6 49  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  1
 19 56  1  6
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  6
 26 67  1  1
 27 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  6
 29 72  1  0
 29 73  1  0
 31 74  1  0
 32 75  1  0
 36 76  1  1
 38 77  1  0
 38 78  1  0
 38 79  1  0
 39 80  1  0
 40 81  1  0
 41 82  1  0
 43 83  1  0
 43 84  1  0
 43 85  1  0
 44 86  1  0
 44 87  1  0
M  END


  Mrv1652307012121363D          

 87 90  0  0  0  0            999 V2000
   -2.5375    6.3189   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7679   -0.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    4.4971    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    3.7574   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110    2.4605    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    1.8843    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    2.6132    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    3.9078    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686    4.9155    0.7959 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    2.3144    1.8934 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    3.3350    2.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552    1.0957    1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    0.7439    2.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    0.2229    0.6227 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7894   -0.5566    0.6316 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8562    0.1870    0.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746    0.4683    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0379    0.0588    2.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    1.2450    0.3123 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1937    1.3976    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6443    0.5285   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -1.8502   -0.1348 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3035   -3.0315    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -1.8521   -1.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659   -1.9277   -1.0531 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9573   -3.2828   -1.2156 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6545   -3.9861   -2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -2.9888   -1.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2176   -2.9304   -0.1946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4957   -2.1033   -0.5006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9121   -0.9976   -1.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221   -2.8876   -1.4405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -3.7070   -2.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114   -4.2267   -3.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -3.9483   -2.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -1.8628    0.7883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4252   -3.1778    1.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874   -3.4055    2.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231   -1.2090    0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950   -0.8277   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253   -0.0281   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605    1.1566   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506    1.8068   -2.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924    1.9188    0.2193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3262    6.4973   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330    5.6251   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    7.2819   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293    4.2181   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478    0.8377    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    2.7268    3.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    3.5930    2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    4.0964    3.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -0.4086    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    0.8577   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591   -0.7917    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522    2.2486    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750    2.2027    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1846    1.6120    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172    0.4420    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165    0.7403   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    0.9217   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352   -0.5551   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918   -3.8063   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -3.5185    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535   -2.7660    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -1.0107   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -3.8680   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   -3.6514   -2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -3.7065   -3.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707   -5.0841   -2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -2.0491   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -3.9525    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -2.4525    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885   -0.9550   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2563   -2.8663   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   -1.4877    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676   -2.6723    3.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856   -4.3920    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -3.4365    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816   -1.0361    1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2424   -1.1789    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -0.3658   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569    2.6993   -2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    2.1469   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737    1.1552   -3.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020    2.7893   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7581    1.5056    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  8  3  1  0  0  0  0
 25 22  1  0  0  0  0
 35 28  1  0  0  0  0
 44  5  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  4 48  1  0  0  0  0
  6 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  1  0  0  0
 19 56  1  6  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 25 66  1  6  0  0  0
 26 67  1  1  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  6  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 36 76  1  1  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 39 80  1  0  0  0  0
 40 81  1  0  0  0  0
 41 82  1  0  0  0  0
 43 83  1  0  0  0  0
 43 84  1  0  0  0  0
 43 85  1  0  0  0  0
 44 86  1  0  0  0  0
 44 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011096

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12N([H])C(=O)O[C@@]([H])(C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])O[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N(C1=C(Cl)C(OC([H])([H])[H])=C([H])C(=C1[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/b11-9-,18-10-/t19-,23+,24-,25+,28+,31+,32+/m1/s1

> <INCHI_KEY>
OPQNCARIZFLNLF-HSBZPDDFSA-N

> <FORMULA>
C32H43ClN2O9

> <MOLECULAR_WEIGHT>
635.15

> <EXACT_MASS>
634.2657087

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
66.07042242656343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10,12,14(26),16,18-pentaen-6-yl 2-methylpropanoate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
4.582630966333331

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.717030343604327

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.39237696835929

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5370574461895496

> <JCHEM_POLAR_SURFACE_AREA>
136.16

> <JCHEM_REFRACTIVITY>
163.16070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10,12,14(26),16,18-pentaen-6-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
   -2.5375    6.3189   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7679   -0.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    4.4971    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    3.7574   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110    2.4605    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    1.8843    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    2.6132    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    3.9078    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686    4.9155    0.7959 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    2.3144    1.8934 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    3.3350    2.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552    1.0957    1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    0.7439    2.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    0.2229    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894   -0.5566    0.6316 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8562    0.1870    0.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746    0.4683    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0379    0.0588    2.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    1.2450    0.3123 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1937    1.3976    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6443    0.5285   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -1.8502   -0.1348 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3035   -3.0315    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -1.8521   -1.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659   -1.9277   -1.0531 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9573   -3.2828   -1.2156 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6545   -3.9861   -2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -2.9888   -1.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2176   -2.9304   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -2.1033   -0.5006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9121   -0.9976   -1.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221   -2.8876   -1.4405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -3.7070   -2.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114   -4.2267   -3.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -3.9483   -2.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -1.8628    0.7883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4252   -3.1778    1.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874   -3.4055    2.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231   -1.2090    0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950   -0.8277   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253   -0.0281   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605    1.1566   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506    1.8068   -2.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924    1.9188    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262    6.4973   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330    5.6251   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    7.2819   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293    4.2181   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478    0.8377    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    2.7268    3.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    3.5930    2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    4.0964    3.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -0.4086    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    0.8577   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591   -0.7917    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522    2.2486    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750    2.2027    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1846    1.6120    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172    0.4420    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165    0.7403   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    0.9217   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352   -0.5551   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918   -3.8063   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -3.5185    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535   -2.7660    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -1.0107   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -3.8680   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   -3.6514   -2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -3.7065   -3.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707   -5.0841   -2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -2.0491   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -3.9525    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -2.4525    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885   -0.9550   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2563   -2.8663   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   -1.4877    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676   -2.6723    3.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856   -4.3920    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -3.4365    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816   -1.0361    1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2424   -1.1789    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -0.3658   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569    2.6993   -2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    2.1469   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737    1.1552   -3.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020    2.7893   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7581    1.5056    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 15 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 30 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
  8  3  1  0
 25 22  1  0
 35 28  1  0
 44  5  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  6 49  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  1
 19 56  1  6
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  6
 26 67  1  1
 27 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  6
 29 72  1  0
 29 73  1  0
 31 74  1  0
 32 75  1  0
 36 76  1  1
 38 77  1  0
 38 78  1  0
 38 79  1  0
 39 80  1  0
 40 81  1  0
 41 82  1  0
 43 83  1  0
 43 84  1  0
 43 85  1  0
 44 86  1  0
 44 87  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      -2.538   6.319  -1.226  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.429   5.768  -0.546  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.534   4.497   0.013  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.679   3.757  -0.075  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.811   2.461   0.485  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.754   1.884   1.157  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.577   2.613   1.262  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.496   3.908   0.685  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       0.969   4.915   0.796  0.00  0.00          Cl+0
HETATM   10  N   UNK     0       0.669   2.314   1.893  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.355   3.335   2.754  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.455   1.096   1.825  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.144   0.744   2.841  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.504   0.223   0.623  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.789  -0.557   0.632  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.856   0.187   0.076  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.975   0.468   0.836  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.038   0.059   2.022  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.129   1.245   0.312  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.194   1.398   1.349  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.644   0.529  -0.932  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.732  -1.850  -0.135  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.304  -3.031   0.593  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.993  -1.852  -1.500  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.666  -1.928  -1.053  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.957  -3.283  -1.216  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.655  -3.986  -2.360  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.473  -2.989  -1.506  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.218  -2.930  -0.195  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.496  -2.103  -0.501  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.912  -0.998  -1.152  0.00  0.00           O+0
HETATM   32  N   UNK     0      -3.222  -2.888  -1.440  0.00  0.00           N+0
HETATM   33  C   UNK     0      -2.549  -3.707  -2.377  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.211  -4.227  -3.310  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.157  -3.948  -2.282  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.117  -1.863   0.788  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.425  -3.178   1.276  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.787  -3.406   2.470  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.423  -1.209   0.924  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.195  -0.828  -0.057  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.725  -0.028  -1.149  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.160   1.157  -1.045  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.451   1.807  -2.198  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.192   1.919   0.219  0.00  0.00           C+0
HETATM   45  H   UNK     0      -3.326   6.497  -0.469  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.933   5.625  -2.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.287   7.282  -1.680  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.529   4.218  -0.622  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.848   0.838   1.610  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.539   2.727   3.698  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.341   3.593   2.416  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.681   4.096   3.127  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.601  -0.409   0.529  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.519   0.858  -0.289  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.059  -0.792   1.678  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.752   2.249   0.010  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.875   2.203   2.053  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.185   1.612   0.915  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.217   0.442   1.932  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.716   0.740  -1.054  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.072   0.922  -1.811  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.535  -0.555  -0.799  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.592  -3.806  -0.144  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.573  -3.519   1.271  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.253  -2.766   1.143  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.105  -1.011  -1.349  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.008  -3.868  -0.275  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.717  -3.651  -2.396  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.181  -3.707  -3.313  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.671  -5.084  -2.186  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.501  -2.049  -2.087  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.465  -3.953   0.107  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.636  -2.453   0.605  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.188  -0.955  -2.120  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.256  -2.866  -1.447  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.375  -1.488   1.516  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.068  -2.672   3.262  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.086  -4.392   2.914  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.689  -3.437   2.433  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.782  -1.036   1.932  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.242  -1.179   0.007  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.834  -0.366  -2.187  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.057   2.699  -2.457  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.450   2.147  -1.926  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.474   1.155  -3.096  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.902   2.789  -0.068  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.758   1.506   1.036  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   48                                                  
CONECT    5    4    6   44                                                  
CONECT    6    5    7   49                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9    3                                                  
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10   50   51   52                                             
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   53   54                                             
CONECT   15   14   16   22   55                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   56                                             
CONECT   20   19   57   58   59                                             
CONECT   21   19   60   61   62                                             
CONECT   22   15   23   24   25                                             
CONECT   23   22   63   64   65                                             
CONECT   24   22   25                                                       
CONECT   25   24   26   22   66                                             
CONECT   26   25   27   28   67                                             
CONECT   27   26   68   69   70                                             
CONECT   28   26   29   35   71                                             
CONECT   29   28   30   72   73                                             
CONECT   30   29   31   32   36                                             
CONECT   31   30   74                                                       
CONECT   32   30   33   75                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28                                                       
CONECT   36   30   37   39   76                                             
CONECT   37   36   38                                                       
CONECT   38   37   77   78   79                                             
CONECT   39   36   40   80                                                  
CONECT   40   39   41   81                                                  
CONECT   41   40   42   82                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   83   84   85                                             
CONECT   44   42    5   86   87                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    4                                                            
CONECT   49    6                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   36                                                            
CONECT   77   38                                                            
CONECT   78   38                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
CONECT   81   40                                                            
CONECT   82   41                                                            
CONECT   83   43                                                            
CONECT   84   43                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   44                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

RDKit          3D

87 90  0  0  0  0  0  0  0  0999 V2000
   -2.5375    6.3189   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7679   -0.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    4.4971    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    3.7574   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110    2.4605    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    1.8843    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    2.6132    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    3.9078    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686    4.9155    0.7959 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    2.3144    1.8934 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    3.3350    2.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552    1.0957    1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    0.7439    2.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    0.2229    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894   -0.5566    0.6316 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8562    0.1870    0.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746    0.4683    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0379    0.0588    2.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    1.2450    0.3123 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1937    1.3976    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6443    0.5285   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -1.8502   -0.1348 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3035   -3.0315    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -1.8521   -1.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659   -1.9277   -1.0531 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9573   -3.2828   -1.2156 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6545   -3.9861   -2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -2.9888   -1.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2176   -2.9304   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -2.1033   -0.5006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9121   -0.9976   -1.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221   -2.8876   -1.4405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -3.7070   -2.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114   -4.2267   -3.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -3.9483   -2.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -1.8628    0.7883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4252   -3.1778    1.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874   -3.4055    2.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231   -1.2090    0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950   -0.8277   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253   -0.0281   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605    1.1566   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506    1.8068   -2.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924    1.9188    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262    6.4973   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330    5.6251   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    7.2819   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293    4.2181   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478    0.8377    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    2.7268    3.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    3.5930    2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    4.0964    3.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -0.4086    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    0.8577   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591   -0.7917    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522    2.2486    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750    2.2027    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1846    1.6120    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172    0.4420    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165    0.7403   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    0.9217   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352   -0.5551   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918   -3.8063   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -3.5185    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535   -2.7660    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -1.0107   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -3.8680   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   -3.6514   -2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -3.7065   -3.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707   -5.0841   -2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -2.0491   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -3.9525    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -2.4525    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885   -0.9550   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2563   -2.8663   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   -1.4877    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676   -2.6723    3.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856   -4.3920    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -3.4365    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816   -1.0361    1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2424   -1.1789    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -0.3658   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569    2.6993   -2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    2.1469   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737    1.1552   -3.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020    2.7893   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7581    1.5056    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 15 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 30 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
  8  3  1  0
 25 22  1  0
 35 28  1  0
 44  5  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  6 49  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  1
 19 56  1  6
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  6
 26 67  1  1
 27 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  6
 29 72  1  0
 29 73  1  0
 31 74  1  0
 32 75  1  0
 36 76  1  1
 38 77  1  0
 38 78  1  0
 38 79  1  0
 39 80  1  0
 40 81  1  0
 41 82  1  0
 43 83  1  0
 43 84  1  0
 43 85  1  0
 44 86  1  0
 44 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-Chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1,.0,]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-methylpropanoic acid	Generator
Maytansinol isobutyric acid	Generator

Chemical Formula

C₃₂H₄₃ClN₂O₉

Average Mass

635.1500 Da

Monoisotopic Mass

634.26571 Da

IUPAC Name

(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10,12,14(26),16,18-pentaen-6-yl 2-methylpropanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1\C=C/C=C(C)\CC2=CC(N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]3C[C@@]1(O)NC(=O)O3)=C(Cl)C(OC)=C2

InChI Identifier

InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/b11-9-,18-10-/t19-,23+,24-,25+,28+,31+,32+/m1/s1

InChI Key

OPQNCARIZFLNLF-HSBZPDDFSA-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

Species Name	Source	Reference
Actinomyces sp.	NPAtlas	2298279
Actinosynnema pretiosum	LOTUS Database	35616633
Nocardia sp. No. C-15003 (N-1)	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	2.93	ALOGPS
logP	4.58	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.39	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.16 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	163.16 m³·mol⁻¹	ChemAxon
Polarizability	66.07 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA028323

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28540411

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131857169

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Suwanborirux K, Chang CJ, Spjut RW, Cassady JM: Ansamitocin P-3, a maytansinoid, from Claopodium crispifolium and Anomodon attenuatus or associated actinomycetes. Experientia. 1990 Jan 15;46(1):117-20. doi: 10.1007/BF01955435. [PubMed:2298279 ]

Showing NP-Card for Ansamitocin P-3 (NP0011096)

MOL for NP0011096 (Ansamitocin P-3)

3D MOL for NP0011096 (Ansamitocin P-3)

3D SDF for NP0011096 (Ansamitocin P-3)

3D-SDF for NP0011096 (Ansamitocin P-3)

PDB for NP0011096 (Ansamitocin P-3)

3D PDB for NP0011096 (Ansamitocin P-3)

SMILES for NP0011096 (Ansamitocin P-3)

INCHI for NP0011096 (Ansamitocin P-3)

Structure for NP0011096 (Ansamitocin P-3)

3D Structure for NP0011096 (Ansamitocin P-3)