NP-MRD: Showing NP-Card for Nocardicyclin B (NP0023567)

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Record Information

Version

2.0

Created at

2021-01-06 08:37:59 UTC

Updated at

2021-07-15 17:42:06 UTC

NP-MRD ID

NP0023567

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nocardicyclin B

Provided By

NPAtlas

Description

Nocardicyclin B is found in Nocardia pseudobrasiliensis and Nocardia pseudobrasiliensis IFM 0624 (JCM 9894). Based on a literature review very few articles have been published on Nocardicyclin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108193D          

 82 86  0  0  0  0            999 V2000
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    7.8434   -1.7070    0.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6747   -0.9513    2.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504   -0.4035    3.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213   -0.0575    3.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    0.5000    4.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633   -0.2547    2.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8170   -0.8084    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2457   -1.0275   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412   -1.5303   -1.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7765    0.2332    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3766   -1.3114   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
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   -7.3766   -1.3114   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374    2.3281    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030    2.7307   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472    3.8890   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4187    3.0748    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    1.5099   -2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    4.2002   -2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4759    3.5513   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0786    3.4023   -3.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474   -0.8079   -5.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   -1.6349   -3.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -0.1073   -4.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    0.3593   -5.6402 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  1
 27 28  1  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35 36  1  0
 35 37  1  0
 21 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  6
 41 44  1  0
 44 45  2  0
  9  3  1  0
 18 12  1  0
 37 23  1  0
 19  8  1  0
 44 14  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
 13 52  1  0
 17 53  1  0
 21 54  1  6
 23 55  1  6
 24 56  1  0
 24 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
 28 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  1
 33 68  1  0
 33 69  1  0
 33 70  1  0
 35 71  1  1
 36 72  1  0
 36 73  1  0
 36 74  1  0
 38 75  1  6
 40 76  1  0
 40 77  1  0
 40 78  1  0
 42 79  1  0
 42 80  1  0
 42 81  1  0
 43 82  1  0
M  END


  Mrv1652307042108193D          

 82 86  0  0  0  0            999 V2000
    9.1828   -2.1192    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8434   -1.7070    0.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1448   -1.1666    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6747   -0.9513    2.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504   -0.4035    3.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213   -0.0575    3.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    0.5000    4.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633   -0.2547    2.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8170   -0.8084    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2457   -1.0275   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412   -1.5303   -1.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662   -0.6599   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651   -0.8908   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821   -0.5612   -2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -0.0089   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765    0.2332    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    0.7833    1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999   -0.1092    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    0.1169    1.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047    0.6143    2.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891    0.3064   -1.4806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7913    0.9416   -0.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    0.2955   -0.2334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1727    0.0978    1.2135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5887   -0.0782    1.7171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5444    0.4353    3.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933   -1.4402    1.8065 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2137   -2.1917    2.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.0954    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047    0.8145    0.9625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3661    0.1663    0.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7311    0.3623    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7084   -0.2917   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1342    1.1140    1.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644    1.8472    0.2236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5195    2.9152   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736    1.1752   -0.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    1.1429   -2.7585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9712    2.1340   -2.6503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382    3.3685   -2.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    0.1530   -3.8765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8207   -0.6266   -4.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    0.9029   -4.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776   -0.7496   -3.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -1.6822   -4.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2774   -2.8648    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4399   -2.5660   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8624   -1.2831    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7099   -1.2375    2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636   -0.2345    4.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417    0.6474    5.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692   -1.3200   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    1.0320    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745   -0.6393   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -0.5887   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    0.9763    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -0.7893    1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    0.4252    3.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603    1.4683    3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -0.1832    3.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6699   -3.0431    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -1.5876    3.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800   -2.6664    3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0645   -1.7162   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177   -3.1574    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179   -2.2392    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990    1.4316    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9272    0.3491   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6609   -0.4064   -0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3766   -1.3114   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374    2.3281    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030    2.7307   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472    3.8890   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4187    3.0748    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    1.5099   -2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    4.2002   -2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4759    3.5513   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0786    3.4023   -3.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474   -0.8079   -5.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   -1.6349   -3.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -0.1073   -4.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    0.3593   -5.6402 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
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 21 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  6  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
  9  3  1  0  0  0  0
 18 12  1  0  0  0  0
 37 23  1  0  0  0  0
 19  8  1  0  0  0  0
 44 14  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  0  0  0  0
  7 51  1  0  0  0  0
 13 52  1  0  0  0  0
 17 53  1  0  0  0  0
 21 54  1  6  0  0  0
 23 55  1  6  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  1  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 35 71  1  1  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 38 75  1  6  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 40 78  1  0  0  0  0
 42 79  1  0  0  0  0
 42 80  1  0  0  0  0
 42 81  1  0  0  0  0
 43 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023567

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(OC([H])([H])[H])C2=C1C(=O)C1=C(O[H])C3=C(C([H])=C1C2=O)C(=O)[C@@](O[H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]3([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@](N(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H37NO12/c1-13-29(44-14(2)34)31(3,33(5)6)12-19(43-13)45-27-21-16(28(39)32(4,40)30(27)42-8)11-15-20(25(21)37)26(38)22-17(35)9-10-18(41-7)23(22)24(15)36/h9-11,13,19,27,29-30,35,37,40H,12H2,1-8H3/t13-,19-,27+,29+,30+,31-,32-/m0/s1

> <INCHI_KEY>
KSIJUTXUYOOHKG-WAPWPLBUSA-N

> <FORMULA>
C32H37NO12

> <MOLECULAR_WEIGHT>
627.643

> <EXACT_MASS>
627.231575635

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
65.23300237692825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,6S)-4-(dimethylamino)-2,4-dimethyl-6-{[(1R,2R,3R)-3,10,12-trihydroxy-2,7-dimethoxy-3-methyl-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}oxan-3-yl acetate

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.784135623794103

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.77748647585968

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.93814727298271

> <JCHEM_PKA_STRONGEST_BASIC>
7.597475544125892

> <JCHEM_POLAR_SURFACE_AREA>
178.35999999999999

> <JCHEM_REFRACTIVITY>
158.2458

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,6S)-4-(dimethylamino)-2,4-dimethyl-6-{[(1R,2R,3R)-3,10,12-trihydroxy-2,7-dimethoxy-3-methyl-4,6,11-trioxo-1,2-dihydrotetracen-1-yl]oxy}oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    9.1828   -2.1192    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8434   -1.7070    0.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1448   -1.1666    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6747   -0.9513    2.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504   -0.4035    3.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213   -0.0575    3.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    0.5000    4.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633   -0.2547    2.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8170   -0.8084    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2457   -1.0275   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412   -1.5303   -1.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662   -0.6599   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651   -0.8908   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821   -0.5612   -2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -0.0089   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765    0.2332    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    0.7833    1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999   -0.1092    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    0.1169    1.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047    0.6143    2.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1727    0.0978    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887   -0.0782    1.7171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5444    0.4353    3.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933   -1.4402    1.8065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -2.1917    2.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.0954    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047    0.8145    0.9625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3661    0.1663    0.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7311    0.3623    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7084   -0.2917   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1342    1.1140    1.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644    1.8472    0.2236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5195    2.9152   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736    1.1752   -0.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    1.1429   -2.7585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9712    2.1340   -2.6503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382    3.3685   -2.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    0.1530   -3.8765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8207   -0.6266   -4.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    0.9029   -4.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776   -0.7496   -3.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -1.6822   -4.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2774   -2.8648    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4399   -2.5660   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8624   -1.2831    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7099   -1.2375    2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636   -0.2345    4.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417    0.6474    5.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692   -1.3200   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    1.0320    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745   -0.6393   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -0.5887   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    0.9763    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -0.7893    1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    0.4252    3.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603    1.4683    3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -0.1832    3.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6699   -3.0431    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -1.5876    3.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800   -2.6664    3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0645   -1.7162   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177   -3.1574    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179   -2.2392    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990    1.4316    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9272    0.3491   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6609   -0.4064   -0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3766   -1.3114   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374    2.3281    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030    2.7307   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472    3.8890   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4187    3.0748    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    1.5099   -2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    4.2002   -2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4759    3.5513   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0786    3.4023   -3.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474   -0.8079   -5.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   -1.6349   -3.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -0.1073   -4.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    0.3593   -5.6402 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  1
 27 28  1  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35 36  1  0
 35 37  1  0
 21 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  6
 41 44  1  0
 44 45  2  0
  9  3  1  0
 18 12  1  0
 37 23  1  0
 19  8  1  0
 44 14  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
 13 52  1  0
 17 53  1  0
 21 54  1  6
 23 55  1  6
 24 56  1  0
 24 57  1  0
 26 58  1  0
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 26 60  1  0
 28 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  1
 33 68  1  0
 33 69  1  0
 33 70  1  0
 35 71  1  1
 36 72  1  0
 36 73  1  0
 36 74  1  0
 38 75  1  6
 40 76  1  0
 40 77  1  0
 40 78  1  0
 42 79  1  0
 42 80  1  0
 42 81  1  0
 43 82  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       9.183  -2.119   0.260  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.843  -1.707   0.212  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.145  -1.167   1.253  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.675  -0.951   2.511  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.950  -0.404   3.549  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.621  -0.058   3.294  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.827   0.500   4.290  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.063  -0.255   2.066  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.817  -0.808   1.040  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.246  -1.028  -0.278  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.941  -1.530  -1.198  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.866  -0.660  -0.519  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.365  -0.891  -1.808  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.082  -0.561  -2.077  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.294  -0.009  -1.090  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.777   0.233   0.214  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.949   0.783   1.143  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.100  -0.109   0.483  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.655   0.117   1.807  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.005   0.614   2.758  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.089   0.306  -1.481  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.791   0.942  -0.506  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.024   0.296  -0.233  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.173   0.098   1.214  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.589  -0.078   1.717  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.544   0.435   3.172  0.00  0.00           C+0
HETATM   27  N   UNK     0      -3.993  -1.440   1.807  0.00  0.00           N+0
HETATM   28  C   UNK     0      -3.214  -2.192   2.730  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.406  -2.095   0.628  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.505   0.815   0.963  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.366   0.166   0.058  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.731   0.362   0.186  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.708  -0.292  -0.737  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.134   1.114   1.109  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.664   1.847   0.224  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.519   2.915  -0.396  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.974   1.175  -0.777  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.023   1.143  -2.759  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.971   2.134  -2.650  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.338   3.369  -2.882  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.389   0.153  -3.877  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.821  -0.627  -4.315  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.884   0.903  -4.938  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.478  -0.750  -3.411  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.913  -1.682  -4.119  0.00  0.00           O+0
HETATM   46  H   UNK     0       9.277  -2.865   1.083  0.00  0.00           H+0
HETATM   47  H   UNK     0       9.440  -2.566  -0.711  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.862  -1.283   0.524  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.710  -1.238   2.654  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.364  -0.235   4.535  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.242   0.647   5.205  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.969  -1.320  -2.575  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.052   1.032   2.067  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.575  -0.639  -1.836  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.048  -0.589  -0.886  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.682   0.976   1.735  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.600  -0.789   1.544  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.525   0.425   3.582  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.960   1.468   3.225  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.181  -0.183   3.829  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.670  -3.043   2.271  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.482  -1.588   3.283  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.880  -2.666   3.509  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.064  -1.716  -0.328  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.018  -3.157   0.683  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.518  -2.239   0.552  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.099   1.432   1.702  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.927   0.349  -1.609  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.661  -0.406  -0.148  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.377  -1.311  -0.999  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.937   2.328   0.875  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.803   2.731  -1.435  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.947   3.889  -0.392  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.419   3.075   0.233  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.991   1.510  -2.997  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.064   4.200  -2.805  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.476   3.551  -2.178  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.079   3.402  -3.927  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.847  -0.808  -5.400  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.878  -1.635  -3.812  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.773  -0.107  -4.051  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.287   0.359  -5.640  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   49                                                  
CONECT    5    4    6   50                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   51                                                       
CONECT    8    6    9   19                                                  
CONECT    9    8   10    3                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14   52                                                  
CONECT   14   13   15   44                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   53                                                       
CONECT   18   16   19   12                                                  
CONECT   19   18   20    8                                                  
CONECT   20   19                                                            
CONECT   21   15   22   38   54                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   37   55                                             
CONECT   24   23   25   56   57                                             
CONECT   25   24   26   27   30                                             
CONECT   26   25   58   59   60                                             
CONECT   27   25   28   29                                                  
CONECT   28   27   61   62   63                                             
CONECT   29   27   64   65   66                                             
CONECT   30   25   31   35   67                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   68   69   70                                             
CONECT   34   32                                                            
CONECT   35   30   36   37   71                                             
CONECT   36   35   72   73   74                                             
CONECT   37   35   23                                                       
CONECT   38   21   39   41   75                                             
CONECT   39   38   40                                                       
CONECT   40   39   76   77   78                                             
CONECT   41   38   42   43   44                                             
CONECT   42   41   79   80   81                                             
CONECT   43   41   82                                                       
CONECT   44   41   45   14                                                  
CONECT   45   44                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    7                                                            
CONECT   52   13                                                            
CONECT   53   17                                                            
CONECT   54   21                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   26                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
CONECT   75   38                                                            
CONECT   76   40                                                            
CONECT   77   40                                                            
CONECT   78   40                                                            
CONECT   79   42                                                            
CONECT   80   42                                                            
CONECT   81   42                                                            
CONECT   82   43                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
    9.1828   -2.1192    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8434   -1.7070    0.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1448   -1.1666    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6747   -0.9513    2.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504   -0.4035    3.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213   -0.0575    3.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    0.5000    4.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633   -0.2547    2.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8170   -0.8084    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2457   -1.0275   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412   -1.5303   -1.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662   -0.6599   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651   -0.8908   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821   -0.5612   -2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -0.0089   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765    0.2332    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    0.7833    1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999   -0.1092    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    0.1169    1.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047    0.6143    2.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891    0.3064   -1.4806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7913    0.9416   -0.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    0.2955   -0.2334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1727    0.0978    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887   -0.0782    1.7171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5444    0.4353    3.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933   -1.4402    1.8065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -2.1917    2.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.0954    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047    0.8145    0.9625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3661    0.1663    0.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7311    0.3623    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7084   -0.2917   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1342    1.1140    1.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644    1.8472    0.2236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5195    2.9152   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736    1.1752   -0.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    1.1429   -2.7585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9712    2.1340   -2.6503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382    3.3685   -2.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    0.1530   -3.8765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8207   -0.6266   -4.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    0.9029   -4.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9129   -1.6822   -4.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2774   -2.8648    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4399   -2.5660   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8624   -1.2831    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7099   -1.2375    2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636   -0.2345    4.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417    0.6474    5.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692   -1.3200   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    1.0320    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745   -0.6393   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -0.5887   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6001   -0.7893    1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    0.4252    3.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603    1.4683    3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -0.1832    3.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0645   -1.7162   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177   -3.1574    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179   -2.2392    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990    1.4316    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6609   -0.4064   -0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 43 82  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3S,4S,6S)-4-(Dimethylamino)-2,4-dimethyl-6-{[(1R,2R,3R)-3,10,12-trihydroxy-2,7-dimethoxy-3-methyl-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}oxan-3-yl acetic acid	Generator

Chemical Formula

C₃₂H₃₇NO₁₂

Average Mass

627.6430 Da

Monoisotopic Mass

627.23158 Da

IUPAC Name

(2S,3S,4S,6S)-4-(dimethylamino)-2,4-dimethyl-6-{[(1R,2R,3R)-3,10,12-trihydroxy-2,7-dimethoxy-3-methyl-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}oxan-3-yl acetate

Traditional Name

(2S,3S,4S,6S)-4-(dimethylamino)-2,4-dimethyl-6-{[(1R,2R,3R)-3,10,12-trihydroxy-2,7-dimethoxy-3-methyl-4,6,11-trioxo-1,2-dihydrotetracen-1-yl]oxy}oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@H](O[C@H]2C[C@@](C)([C@H](OC(C)=O)[C@H](C)O2)N(C)C)C2=C(C=C3C(=O)C4=C(OC)C=CC(O)=C4C(=O)C3=C2O)C(=O)[C@]1(C)O

InChI Identifier

InChI=1S/C32H37NO12/c1-13-29(44-14(2)34)31(3,33(5)6)12-19(43-13)45-27-21-16(28(39)32(4,40)30(27)42-8)11-15-20(25(21)37)26(38)22-17(35)9-10-18(41-7)23(22)24(15)36/h9-11,13,19,27,29-30,35,37,40H,12H2,1-8H3/t13-,19-,27+,29+,30+,31-,32-/m0/s1

InChI Key

KSIJUTXUYOOHKG-WAPWPLBUSA-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
Nocardia pseudobrasiliensis	NPAtlas	9402986
Nocardia pseudobrasiliensis IFM 0624 (JCM 9894)	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	2.68	ALOGPS
logP	2.78	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.94	ChemAxon
pKa (Strongest Basic)	7.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	178.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	158.25 m³·mol⁻¹	ChemAxon
Polarizability	65.23 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA014319

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016066

Chemspider ID

8614388

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10438967

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nocardicyclin B (NP0023567)

MOL for NP0023567 (Nocardicyclin B)

3D MOL for NP0023567 (Nocardicyclin B)

3D SDF for NP0023567 (Nocardicyclin B)

3D-SDF for NP0023567 (Nocardicyclin B)

PDB for NP0023567 (Nocardicyclin B)

3D PDB for NP0023567 (Nocardicyclin B)

SMILES for NP0023567 (Nocardicyclin B)

INCHI for NP0023567 (Nocardicyclin B)

Structure for NP0023567 (Nocardicyclin B)

3D Structure for NP0023567 (Nocardicyclin B)