Mrv1909 08072018322D          

 51 52  0  0  0  0            999 V2000
    7.3437    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6293    0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6293   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3437   -0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0582   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0582    0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9147   -0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858   -0.6129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003    0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4859    1.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9147    1.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569   -0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    0.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569   -1.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424    0.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   -0.2774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416   -1.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819    0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742    1.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949    0.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796    0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -0.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    1.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773    0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358    1.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    0.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    2.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919    2.6110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    2.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    3.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    2.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769    3.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6973    3.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413    4.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823    3.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0329    2.4386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0027    3.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467    4.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8534    2.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 18 20  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 28 32  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 36 39  1  0  0  0  0
 36 38  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 45 48  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03204

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(C)C(C(CC(=O)N1CCCC1C(O)C(C)C(=O)NC(CC1=CC=CC=C1)C(O)=O)OC)N(C)C(=O)C(NC(=O)C(NC)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H63N5O8/c1-11-24(6)33(42(9)37(48)32(23(4)5)41-36(47)31(39-8)22(2)3)29(51-10)21-30(44)43-19-15-18-28(43)34(45)25(7)35(46)40-27(38(49)50)20-26-16-13-12-14-17-26/h12-14,16-17,22-25,27-29,31-34,39,45H,11,15,18-21H2,1-10H3,(H,40,46)(H,41,47)(H,49,50)

> <INCHI_KEY>
VWNMLKOHSBMZAC-UHFFFAOYSA-N

> <FORMULA>
C38H63N5O8

> <MOLECULAR_WEIGHT>
717.949

> <EXACT_MASS>
717.467664009

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.011633719292617362

> <JCHEM_AVERAGE_POLARIZABILITY>
78.11650579246437

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[1-(4-{N,3-dimethyl-2-[3-methyl-2-(methylamino)butanamido]butanamido}-3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl]-3-hydroxy-2-methylpropanamido}-3-phenylpropanoic acid

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
0.5898880970058096

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.6186310456153

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.565455574031258

> <JCHEM_PKA_STRONGEST_BASIC>
8.902437338893176

> <JCHEM_POLAR_SURFACE_AREA>
177.60999999999999

> <JCHEM_REFRACTIVITY>
193.75340000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03204

> <NAME>
Monomethyl Auristatin-F M6 Metabolite

$$$$