Mrv1718011211814502D          

 52 53  0  0  0  0            999 V2000
   -7.8348    3.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    3.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    3.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    2.2111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4058    1.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    0.9736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6914    2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6914    0.5611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6914   -0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058   -0.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769   -0.6763    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624   -0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8348    1.7986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    0.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    2.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769   -1.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6914   -1.9138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4058   -1.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203   -1.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624   -1.9138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5479   -1.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -1.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -2.7388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -1.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009   -3.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460   -4.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210   -4.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661   -3.2238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3814   -2.9689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7684   -3.5209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0162   -3.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877   -2.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -3.8181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139   -3.5632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0269   -4.1152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8116   -3.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246   -4.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094   -4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809   -3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678   -2.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831   -3.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6914   -2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624   -2.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769   -3.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827   -3.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099   -2.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399   -4.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -2.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554   -4.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4253   -1.9070    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  1  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  4 13  1  1  0  0  0
 13 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5  7  2  0  0  0  0
  9 10  2  0  0  0  0
 11 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 39  2  0  0  0  0
 43 38  1  0  0  0  0
 19 44  1  1  0  0  0
 22 45  1  1  0  0  0
 45 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 25 30  1  0  0  0  0
 30 47  1  1  0  0  0
 32 49  1  6  0  0  0
 36 50  1  6  0  0  0
 31 48  1  6  0  0  0
 33 34  2  0  0  0  0
 37 51  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 48 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02167

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCN1C(=O)C[C@@H](OC)C([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C)[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34?,35+,36+/m0/s1

> <INCHI_KEY>
DASWEROEPLKSEI-AWNAIHLBSA-N

> <FORMULA>
C39H67N5O7

> <MOLECULAR_WEIGHT>
717.993

> <EXACT_MASS>
717.504049517

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
79.81785880309583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R)-2-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl}-1-methoxy-2-methylethyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[(2S)-3-methyl-2-(methylamino)butanamido]butanamide

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.5133711503333345

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.88303330766281

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.648095619136086

> <JCHEM_PKA_STRONGEST_BASIC>
8.902440817556021

> <JCHEM_POLAR_SURFACE_AREA>
149.54

> <JCHEM_REFRACTIVITY>
198.30099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R)-2-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl}-1-methoxy-2-methylethyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[(2S)-3-methyl-2-(methylamino)butanamido]butanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02167

> <NAME>
Monomethyl Auristatin E (MMAE)

$$$$