NP-MRD: Showing NP-Card for Chrondramide 10 (NP0012035)

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Record Information

Version

2.0

Created at

2021-01-05 21:32:18 UTC

Updated at

2021-07-15 17:10:39 UTC

NP-MRD ID

NP0012035

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chrondramide 10

Provided By

NPAtlas

Description

Chrondramide 10 is found in Chondromyces. Based on a literature review very few articles have been published on {2-chloro-4-[(3S,7R,10S,13S,15Z,17S,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl]phenoxy}phosphonic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121583D          

 98101  0  0  0  0            999 V2000
   -0.7561    4.2765   -1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    3.0588   -2.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637    2.2473   -1.3517 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5171    1.9539   -2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    0.8698   -2.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    2.9221   -2.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.5320   -1.3371 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1545    5.0395   -1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    3.0911   -1.5672 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4349    4.2314   -2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887    2.7765   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611    1.6218    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781    1.3491    1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    0.5705   -0.2136 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7689   -0.8283    0.0407 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6014   -1.6954   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -1.4419    1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049   -1.9464    2.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163   -1.5247    1.5696 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   -1.9485    0.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0362   -3.3578    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -1.8962    1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036   -1.4629    2.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -2.2378    0.9708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404   -3.0537    1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461   -1.9024   -0.2264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4227   -2.8937   -0.8760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5734   -3.4561   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7571   -2.8054    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924   -1.1338   -0.2319 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5967   -3.6882    0.5965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9995   -4.8857    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4072   -6.1248    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867   -7.2288    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173   -7.1278    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -5.8926    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309   -4.7592    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -1.3935   -1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -2.2598   -2.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -0.0452   -1.6884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    1.0718   -0.7525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7150    1.5520   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333    1.7963   -1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778    2.2193   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649    2.4242    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5073    2.8438    0.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1770    3.1675    2.3467 P   0  0  1  0  0  5  0  0  0  0  0  0
   -6.2769    1.9725    3.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4492    4.4310    3.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7987    3.6852    2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654    2.1876    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101    2.4060    3.1297 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039    1.7547    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    4.8302   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1245    4.9171   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    2.8623   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3709    5.4512   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916    5.5474   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553    5.3602   -2.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500    2.2379   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073    3.8080   -2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    4.8639   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    4.8232   -2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    3.5138    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036    0.7918    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1709    2.3192    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8368    0.8025    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    0.6656   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150    0.6600    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751   -0.6875    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337   -1.4379   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -1.4746   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559   -2.7673   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320   -1.2589    2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -1.2353   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059   -3.3677   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -3.7623    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -3.9505    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916   -2.7345    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504   -4.1296    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855   -2.8383    2.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332   -1.0341    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -2.4228   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -3.7232   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5757   -3.5220    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4153   -6.1844    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260   -8.2011    1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837   -8.0022    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -5.8295   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    0.2689   -2.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    0.6896    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    1.6520   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7466    2.3945   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643    4.4240    4.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6986    4.6293    1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682    1.5875    1.7358 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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 53 42  1  0  0  0  0
 37 28  1  0  0  0  0
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  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
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  3 57  1  1  0  0  0
  7 58  1  1  0  0  0
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M  END

     RDKit          3D

 98101  0  0  0  0  0  0  0  0999 V2000
   -0.7561    4.2765   -1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    3.0588   -2.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7441    0.8698   -2.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    2.9221   -2.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.5320   -1.3371 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1545    5.0395   -1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    3.0911   -1.5672 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4349    4.2314   -2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887    2.7765   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611    1.6218    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781    1.3491    1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    0.5705   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689   -0.8283    0.0407 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.9778    2.2193   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649    2.4242    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5073    2.8438    0.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121583D          

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  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  3 57  1  1  0  0  0
  7 58  1  1  0  0  0
  8 59  1  0  0  0  0
  8 60  1  0  0  0  0
  8 61  1  0  0  0  0
  9 62  1  6  0  0  0
 10 63  1  0  0  0  0
 10 64  1  0  0  0  0
 10 65  1  0  0  0  0
 11 66  1  0  0  0  0
 13 67  1  0  0  0  0
 13 68  1  0  0  0  0
 13 69  1  0  0  0  0
 14 70  1  0  0  0  0
 14 71  1  0  0  0  0
 15 72  1  1  0  0  0
 16 73  1  0  0  0  0
 16 74  1  0  0  0  0
 16 75  1  0  0  0  0
 19 76  1  0  0  0  0
 20 77  1  6  0  0  0
 21 78  1  0  0  0  0
 21 79  1  0  0  0  0
 21 80  1  0  0  0  0
 25 81  1  0  0  0  0
 25 82  1  0  0  0  0
 25 83  1  0  0  0  0
 26 84  1  1  0  0  0
 27 85  1  0  0  0  0
 27 86  1  0  0  0  0
 31 87  1  0  0  0  0
 33 88  1  0  0  0  0
 34 89  1  0  0  0  0
 35 90  1  0  0  0  0
 36 91  1  0  0  0  0
 40 92  1  0  0  0  0
 41 93  1  1  0  0  0
 43 94  1  0  0  0  0
 44 95  1  0  0  0  0
 49 96  1  0  0  0  0
 50 97  1  0  0  0  0
 53 98  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012035

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[P](=O)(O[H])OC1=C([H])C([H])=C(C([H])=C1Cl)[C@@]1([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@@]1([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C(Cl)N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C36H45Cl2N4O10P/c1-18-14-19(2)22(5)51-36(46)31(50-7)30(23-12-13-29(26(37)16-23)52-53(47,48)49)41-34(44)28(17-25-24-10-8-9-11-27(24)40-32(25)38)42(6)35(45)21(4)39-33(43)20(3)15-18/h8-14,16,19-22,28,30-31,40H,15,17H2,1-7H3,(H,39,43)(H,41,44)(H2,47,48,49)/b18-14-/t19-,20-,21-,22+,28+,30+,31-/m0/s1

> <INCHI_KEY>
DDAIRXLBIPWGAO-PPAQWXKVSA-N

> <FORMULA>
C36H45Cl2N4O10P

> <MOLECULAR_WEIGHT>
795.65

> <EXACT_MASS>
794.2250361

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
79.40744466899537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-chloro-4-[(3S,4R,7R,10S,13S,15Z,17S,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]phenoxy}phosphonic acid

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.404564744666667

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.7085131388627826

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7432442570992537

> <JCHEM_PKA_STRONGEST_BASIC>
-1.043397236490327

> <JCHEM_POLAR_SURFACE_AREA>
196.58999999999995

> <JCHEM_REFRACTIVITY>
198.51119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-4-[(3S,4R,7R,10S,13S,15Z,17S,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]phenoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98101  0  0  0  0  0  0  0  0999 V2000
   -0.7561    4.2765   -1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    3.0588   -2.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637    2.2473   -1.3517 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5171    1.9539   -2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    0.8698   -2.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    2.9221   -2.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.5320   -1.3371 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1545    5.0395   -1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    3.0911   -1.5672 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4349    4.2314   -2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887    2.7765   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611    1.6218    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781    1.3491    1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    0.5705   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689   -0.8283    0.0407 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6014   -1.6954   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -1.4419    1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049   -1.9464    2.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163   -1.5247    1.5696 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   -1.9485    0.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0362   -3.3578    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -1.8962    1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036   -1.4629    2.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -2.2378    0.9708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404   -3.0537    1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461   -1.9024   -0.2264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4227   -2.8937   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -3.4561   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7571   -2.8054    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924   -1.1338   -0.2319 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5967   -3.6882    0.5965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9995   -4.8857    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4072   -6.1248    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867   -7.2288    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173   -7.1278    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -5.8926    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309   -4.7592    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -1.3935   -1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -2.2598   -2.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -0.0452   -1.6884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    1.0718   -0.7525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7150    1.5520   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333    1.7963   -1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778    2.2193   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649    2.4242    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5073    2.8438    0.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1770    3.1675    2.3467 P   0  0  1  0  0  5  0  0  0  0  0  0
   -6.2769    1.9725    3.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4492    4.4310    3.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7987    3.6852    2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654    2.1876    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101    2.4060    3.1297 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039    1.7547    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    4.8302   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116    4.1524   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245    4.9171   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    2.8623   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    3.2495   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    5.4512   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916    5.5474   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553    5.3602   -2.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500    2.2379   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073    3.8080   -2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    4.8639   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    4.8232   -2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    3.5138    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036    0.7918    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1709    2.3192    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8368    0.8025    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    0.6656   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150    0.6600    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751   -0.6875    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337   -1.4379   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -1.4746   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559   -2.7673   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320   -1.2589    2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -1.2353   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059   -3.3677   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -3.7623    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -3.9505    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916   -2.7345    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504   -4.1296    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855   -2.8383    2.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332   -1.0341    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -2.4228   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -3.7232   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5757   -3.5220    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4153   -6.1844    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260   -8.2011    1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837   -8.0022    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -5.8295   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    0.2689   -2.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    0.6896    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    1.6520   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7466    2.3945   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643    4.4240    4.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6986    4.6293    1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682    1.5875    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 26 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 47 46  1  6
 47 48  2  0
 47 49  1  0
 47 50  1  0
 45 51  1  0
 51 52  1  0
 51 53  2  0
 41  3  1  0
 53 42  1  0
 37 28  1  0
 37 32  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  1
  7 58  1  1
  8 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  6
 10 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 13 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  1
 16 73  1  0
 16 74  1  0
 16 75  1  0
 19 76  1  0
 20 77  1  6
 21 78  1  0
 21 79  1  0
 21 80  1  0
 25 81  1  0
 25 82  1  0
 25 83  1  0
 26 84  1  1
 27 85  1  0
 27 86  1  0
 31 87  1  0
 33 88  1  0
 34 89  1  0
 35 90  1  0
 36 91  1  0
 40 92  1  0
 41 93  1  1
 43 94  1  0
 44 95  1  0
 49 96  1  0
 50 97  1  0
 53 98  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      -0.756   4.277  -1.451  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.562   3.059  -2.053  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.364   2.247  -1.352  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.517   1.954  -2.182  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.744   0.870  -2.814  0.00  0.00           O+0
HETATM    6  O   UNK     0       2.492   2.922  -2.331  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.253   3.532  -1.337  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.155   5.040  -1.420  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.706   3.091  -1.567  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.435   4.231  -2.287  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.389   2.777  -0.308  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.161   1.622   0.296  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.878   1.349   1.572  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.232   0.571  -0.214  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.769  -0.828   0.041  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.601  -1.695  -1.201  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.165  -1.442   1.251  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.005  -1.946   2.082  0.00  0.00           O+0
HETATM   19  N   UNK     0       2.816  -1.525   1.570  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.725  -1.948   0.676  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.036  -3.358   0.146  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.435  -1.896   1.392  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.504  -1.463   2.613  0.00  0.00           O+0
HETATM   24  N   UNK     0      -0.850  -2.238   0.971  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.640  -3.054   1.925  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.546  -1.902  -0.226  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.423  -2.894  -0.876  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.573  -3.456  -0.233  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.757  -2.805   0.044  0.00  0.00           C+0
HETATM   30 Cl   UNK     0      -5.192  -1.134  -0.232  0.00  0.00          Cl+0
HETATM   31  N   UNK     0      -5.597  -3.688   0.597  0.00  0.00           N+0
HETATM   32  C   UNK     0      -5.000  -4.886   0.686  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.407  -6.125   1.157  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.587  -7.229   1.125  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.317  -7.128   0.615  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.916  -5.893   0.149  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.731  -4.759   0.171  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.666  -1.393  -1.344  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.057  -2.260  -2.006  0.00  0.00           O+0
HETATM   40  N   UNK     0      -0.487  -0.045  -1.688  0.00  0.00           N+0
HETATM   41  C   UNK     0      -0.364   1.072  -0.753  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.715   1.552  -0.354  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.733   1.796  -1.252  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.978   2.219  -0.870  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.265   2.424   0.494  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.507   2.844   0.858  0.00  0.00           O+0
HETATM   47  P   UNK     0      -6.177   3.167   2.347  0.00  0.00           P+0
HETATM   48  O   UNK     0      -6.277   1.972   3.272  0.00  0.00           O+0
HETATM   49  O   UNK     0      -5.449   4.431   3.200  0.00  0.00           O+0
HETATM   50  O   UNK     0      -7.799   3.685   2.077  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.265   2.188   1.405  0.00  0.00           C+0
HETATM   52 Cl   UNK     0      -3.510   2.406   3.130  0.00  0.00          Cl+0
HETATM   53  C   UNK     0      -2.004   1.755   0.967  0.00  0.00           C+0
HETATM   54  H   UNK     0      -1.494   4.830  -2.079  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.212   4.152  -0.442  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.125   4.917  -1.362  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.687   2.862  -0.484  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.943   3.249  -0.308  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.371   5.451  -0.724  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.092   5.547  -1.094  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.855   5.360  -2.443  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.750   2.238  -2.286  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.207   3.808  -2.982  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.956   4.864  -1.557  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.744   4.823  -2.885  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.079   3.514   0.109  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.204   0.792   2.282  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.171   2.319   2.039  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.837   0.803   1.407  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.984   0.666  -1.272  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.315   0.660   0.444  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.875  -0.688   0.156  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.634  -1.438  -1.713  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.405  -1.475  -1.944  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.656  -2.767  -0.968  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.532  -1.259   2.556  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.662  -1.235  -0.182  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.206  -3.368  -0.933  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.900  -3.762   0.726  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.121  -3.950   0.350  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.692  -2.735   1.938  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.450  -4.130   1.794  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.286  -2.838   2.971  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.233  -1.034   0.082  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.748  -2.423  -1.861  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.727  -3.723  -1.253  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.576  -3.522   0.925  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.415  -6.184   1.555  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.926  -8.201   1.501  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.684  -8.002   0.597  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.911  -5.830  -0.249  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.440   0.269  -2.714  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.135   0.690   0.153  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.549   1.652  -2.309  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.747   2.394  -1.631  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.664   4.424   4.144  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.699   4.629   1.732  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.268   1.587   1.736  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   41   57                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   58                                             
CONECT    8    7   59   60   61                                             
CONECT    9    7   10   11   62                                             
CONECT   10    9   63   64   65                                             
CONECT   11    9   12   66                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   67   68   69                                             
CONECT   14   12   15   70   71                                             
CONECT   15   14   16   17   72                                             
CONECT   16   15   73   74   75                                             
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   76                                                  
CONECT   20   19   21   22   77                                             
CONECT   21   20   78   79   80                                             
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24   81   82   83                                             
CONECT   26   24   27   38   84                                             
CONECT   27   26   28   85   86                                             
CONECT   28   27   29   37                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   87                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   88                                                  
CONECT   34   33   35   89                                                  
CONECT   35   34   36   90                                                  
CONECT   36   35   37   91                                                  
CONECT   37   36   28   32                                                  
CONECT   38   26   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   92                                                  
CONECT   41   40   42    3   93                                             
CONECT   42   41   43   53                                                  
CONECT   43   42   44   94                                                  
CONECT   44   43   45   95                                                  
CONECT   45   44   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47   96                                                       
CONECT   50   47   97                                                       
CONECT   51   45   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   42   98                                                  
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    3                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61    8                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   10                                                            
CONECT   65   10                                                            
CONECT   66   11                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   14                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   16                                                            
CONECT   75   16                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   21                                                            
CONECT   80   21                                                            
CONECT   81   25                                                            
CONECT   82   25                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   27                                                            
CONECT   87   31                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   43                                                            
CONECT   95   44                                                            
CONECT   96   49                                                            
CONECT   97   50                                                            
CONECT   98   53                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  202    0
END

RDKit          3D

98101  0  0  0  0  0  0  0  0999 V2000
   -0.7561    4.2765   -1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    3.0588   -2.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637    2.2473   -1.3517 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5171    1.9539   -2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    0.8698   -2.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    2.9221   -2.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.5320   -1.3371 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1545    5.0395   -1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    3.0911   -1.5672 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4349    4.2314   -2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887    2.7765   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611    1.6218    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781    1.3491    1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    0.5705   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689   -0.8283    0.0407 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6014   -1.6954   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -1.4419    1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049   -1.9464    2.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163   -1.5247    1.5696 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   -1.9485    0.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0362   -3.3578    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -1.8962    1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036   -1.4629    2.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -2.2378    0.9708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404   -3.0537    1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461   -1.9024   -0.2264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4227   -2.8937   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -3.4561   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7571   -2.8054    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924   -1.1338   -0.2319 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5967   -3.6882    0.5965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9995   -4.8857    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4072   -6.1248    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867   -7.2288    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173   -7.1278    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -5.8926    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309   -4.7592    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -1.3935   -1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -2.2598   -2.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -0.0452   -1.6884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    1.0718   -0.7525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7150    1.5520   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333    1.7963   -1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778    2.2193   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649    2.4242    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5073    2.8438    0.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1770    3.1675    2.3467 P   0  0  1  0  0  5  0  0  0  0  0  0
   -6.2769    1.9725    3.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4492    4.4310    3.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7987    3.6852    2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654    2.1876    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101    2.4060    3.1297 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039    1.7547    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    4.8302   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116    4.1524   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245    4.9171   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    2.8623   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    3.2495   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    5.4512   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916    5.5474   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553    5.3602   -2.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500    2.2379   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073    3.8080   -2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    4.8639   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    4.8232   -2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    3.5138    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036    0.7918    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1709    2.3192    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8368    0.8025    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    0.6656   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150    0.6600    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751   -0.6875    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337   -1.4379   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -1.4746   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559   -2.7673   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320   -1.2589    2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -1.2353   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059   -3.3677   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -3.7623    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -3.9505    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916   -2.7345    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504   -4.1296    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855   -2.8383    2.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332   -1.0341    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -2.4228   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -3.7232   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5757   -3.5220    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4153   -6.1844    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260   -8.2011    1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837   -8.0022    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -5.8295   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    0.2689   -2.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    0.6896    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    1.6520   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7466    2.3945   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643    4.4240    4.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6986    4.6293    1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682    1.5875    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 26 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 47 46  1  6
 47 48  2  0
 47 49  1  0
 47 50  1  0
 45 51  1  0
 51 52  1  0
 51 53  2  0
 41  3  1  0
 53 42  1  0
 37 28  1  0
 37 32  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  1
  7 58  1  1
  8 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  6
 10 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 13 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  1
 16 73  1  0
 16 74  1  0
 16 75  1  0
 19 76  1  0
 20 77  1  6
 21 78  1  0
 21 79  1  0
 21 80  1  0
 25 81  1  0
 25 82  1  0
 25 83  1  0
 26 84  1  1
 27 85  1  0
 27 86  1  0
 31 87  1  0
 33 88  1  0
 34 89  1  0
 35 90  1  0
 36 91  1  0
 40 92  1  0
 41 93  1  1
 43 94  1  0
 44 95  1  0
 49 96  1  0
 50 97  1  0
 53 98  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
{2-chloro-4-[(3S,7R,10S,13S,15Z,17S,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl]phenoxy}phosphonate	Generator

Chemical Formula

C₃₆H₄₅Cl₂N₄O₁₀P

Average Mass

795.6500 Da

Monoisotopic Mass

794.22504 Da

IUPAC Name

{2-chloro-4-[(3S,4R,7R,10S,13S,15Z,17S,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]phenoxy}phosphonic acid

Traditional Name

2-chloro-4-[(3S,4R,7R,10S,13S,15Z,17S,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]phenoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CO[C@H]1C(NC(=O)[C@@H](CC2=C(Cl)NC3=CC=CC=C23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\C(C)=C/[C@H](C)[C@@H](C)OC1=O)C1=CC(Cl)=C(OP(O)(O)=O)C=C1

InChI Identifier

InChI=1S/C36H45Cl2N4O10P/c1-18-14-19(2)22(5)51-36(46)31(50-7)30(23-12-13-29(26(37)16-23)52-53(47,48)49)41-34(44)28(17-25-24-10-8-9-11-27(24)40-32(25)38)42(6)35(45)21(4)39-33(43)20(3)15-18/h8-14,16,19-22,28,30-31,40H,15,17H2,1-7H3,(H,39,43)(H,41,44)(H2,47,48,49)/b18-14-/t19-,20-,21-,22+,28+,30?,31-/m0/s1

InChI Key

DDAIRXLBIPWGAO-PPAQWXKVSA-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
Chondromyces	NPAtlas	23959765

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	4.2	ALOGPS
logP	4.4	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	196.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	198.51 m³·mol⁻¹	ChemAxon
Polarizability	79.41 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	Yes	ChemAxon

External Links

NPAtlas ID

NPA009520

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442620

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585733

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Chrondramide 10 (NP0012035)

MOL for NP0012035 (Chrondramide 10)

3D MOL for NP0012035 (Chrondramide 10)

3D SDF for NP0012035 (Chrondramide 10)

3D-SDF for NP0012035 (Chrondramide 10)

PDB for NP0012035 (Chrondramide 10)

3D PDB for NP0012035 (Chrondramide 10)

SMILES for NP0012035 (Chrondramide 10)

INCHI for NP0012035 (Chrondramide 10)

Structure for NP0012035 (Chrondramide 10)

3D Structure for NP0012035 (Chrondramide 10)