Mrv1902 04091903402D          

 59 60  0  0  0  0            999 V2000
    1.1188   -0.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550   -3.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    0.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664    1.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786    4.9443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346    3.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    3.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526    2.3832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482    5.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    5.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372    0.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    1.4154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922    2.1710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    4.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752    5.2582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766    0.8085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7765    0.4158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.5021    0.8085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8510    0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    2.9931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0443   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    0.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323    3.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0088    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -3.1694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0452   -3.7915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4604    2.9931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2578    3.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    3.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -4.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286   -2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -1.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -3.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    4.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    4.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192   -5.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    3.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555    4.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    4.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    5.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289   -5.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -5.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -4.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110    6.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855    6.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708   -5.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -6.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029   -6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    6.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372   -0.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635    1.1357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881    2.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574    4.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
 30  2  1  1  0  0  0
  2 49  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  2  0  0  0  0
  5 40  1  0  0  0  0
  6 42  1  0  0  0  0
  7 40  2  0  0  0  0
  8 42  2  0  0  0  0
  9 44  2  0  0  0  0
 10 45  2  0  0  0  0
 11 17  1  0  0  0  0
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 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
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 15 44  1  0  0  0  0
 15 46  1  0  0  0  0
 15 50  1  0  0  0  0
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 21 34  1  6  0  0  0
 22 33  2  0  0  0  0
 27 40  1  1  0  0  0
 29 30  1  0  0  0  0
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 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04738

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1[C@H](CCC(=O)N(C)\C(=C/C)C(=O)N([H])[C@H]([C@H](C)C(=O)N([H])[C@@H](C(C)C)C(=O)N([H])[C@@H](\C=C\C(\C)=C\[C@H](C)[C@H](CC2=CC=CC=C2)OC)[C@H](C)C1=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H57N5O10/c1-10-30-37(49)44-34(40(53)54)26(7)36(48)43-33(22(2)3)38(50)41-28(25(6)35(47)42-29(39(51)52)18-19-32(46)45(30)8)17-16-23(4)20-24(5)31(55-9)21-27-14-12-11-13-15-27/h10-17,20,22,24-26,28-29,31,33-34H,18-19,21H2,1-9H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)(H,51,52)(H,53,54)/b17-16+,23-20+,30-10-/t24-,25-,26-,28-,29+,31-,33-,34+/m0/s1

> <INCHI_KEY>
GIRIHYQVGVTBIP-NJYUBDSESA-N

> <FORMULA>
C40H57N5O10

> <MOLECULAR_WEIGHT>
767.921

> <EXACT_MASS>
767.410543055

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
81.14985861176503

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,5R,6S,9S,12S,13S,16R)-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-(propan-2-yl)-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.5674093493333348

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.048782523281094

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4348245398418387

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5996702825304671

> <JCHEM_POLAR_SURFACE_AREA>
220.54

> <JCHEM_REFRACTIVITY>
206.54940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6S)-3-fluoro-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04738

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Motuporin

> <SYNONYMS>
(-)-Motuporin; Nodularin V

$$$$