Mrv1909 08072018192D          

 52 53  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
    5.9148   -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
    5.9148    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   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279   -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
    1.6280    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   -0.0647    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
   -1.2096    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    4.0322    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
 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
 41 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 46 49  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03200

> <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(NC(=O)C(NC)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H65N5O8/c1-12-25(6)34(43(9)38(48)33(24(4)5)42-37(47)32(40-8)23(2)3)30(51-10)22-31(45)44-20-16-19-29(44)35(52-11)26(7)36(46)41-28(39(49)50)21-27-17-14-13-15-18-27/h13-15,17-18,23-26,28-30,32-35,40H,12,16,19-22H2,1-11H3,(H,41,46)(H,42,47)(H,49,50)

> <INCHI_KEY>
MFRNYXJJRJQHNW-UHFFFAOYSA-N

> <FORMULA>
C39H65N5O8

> <MOLECULAR_WEIGHT>
731.976

> <EXACT_MASS>
731.483314073

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01155236154174244

> <JCHEM_AVERAGE_POLARIZABILITY>
81.46662413222234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
1.2329337542377021

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.63636997489327

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6110682631625717

> <JCHEM_PKA_STRONGEST_BASIC>
8.902440902018721

> <JCHEM_POLAR_SURFACE_AREA>
166.60999999999999

> <JCHEM_REFRACTIVITY>
198.50460000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03200

> <NAME>
Monomethyl Auristatin-F

$$$$