Mrv1909 08072018262D          

 44 45  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
    1.6279    1.0371    0.0000 C   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
  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
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 21 22  1  0  0  0  0
 18 21  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 29 33  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 37 40  1  0  0  0  0
 37 39  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03203

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H54N4O7/c1-9-21(4)29(36(6)32(40)28(34)20(2)3)26(43-7)19-27(38)37-17-13-16-25(37)30(44-8)22(5)31(39)35-24(33(41)42)18-23-14-11-10-12-15-23/h10-12,14-15,20-22,24-26,28-30H,9,13,16-19,34H2,1-8H3,(H,35,39)(H,41,42)

> <INCHI_KEY>
VHVKZNDNLSOWHJ-UHFFFAOYSA-N

> <FORMULA>
C33H54N4O7

> <MOLECULAR_WEIGHT>
618.816

> <EXACT_MASS>
618.399250095

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.029359900610783418

> <JCHEM_AVERAGE_POLARIZABILITY>
68.92979793208082

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-({1-[4-(2-amino-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl}(methoxy)methyl)propanamido]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.6578531258013215

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.69700120433367

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6110648521217663

> <JCHEM_PKA_STRONGEST_BASIC>
8.507069181907013

> <JCHEM_POLAR_SURFACE_AREA>
151.5

> <JCHEM_REFRACTIVITY>
167.43700000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03203

> <NAME>
Monomethyl Auristatin-F M3 Metabolite

$$$$