Mrv1909 01172019022D          

 41 40  0  0  0  0            999 V2000
    0.6161   -0.5205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025   -1.2846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5150   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289   -2.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164   -2.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311   -3.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322   -0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248   -1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239   -1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -2.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453   -2.3733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493   -3.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623   -2.9177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   -3.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.3486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2481    1.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    1.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123    0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    1.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182    0.8981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    1.6627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8564    2.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396    3.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    3.7869    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0633    3.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655    1.0045    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2623    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    0.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0061    0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833    1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009    1.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    1.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -1.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  1  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 32 27  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 33  1  0  0  0  0
 18 37  1  1  0  0  0
 37 38  1  0  0  0  0
 39 38  1  0  0  0  0
 38 40  1  0  0  0  0
 41 17  2  0  0  0  0
M  CHG  2  30  -1  33   1
M  END
> <DATABASE_ID>
DB06124

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(OCC)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)N[C@H](CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H53N7O7/c1-8-40-26(41-9-2)20(11-10-14-30-27(28)29)33-25(39)21(15-18(3)4)32-23(36)13-12-22(35)31-19(16-24(37)38)17-34(5,6)7/h18-21,26H,8-17H2,1-7H3,(H7-,28,29,30,31,32,33,35,36,37,38,39)/t19-,20+,21+/m1/s1

> <INCHI_KEY>
JOITUBWXBFATOR-HKBOAZHASA-N

> <FORMULA>
C27H53N7O7

> <MOLECULAR_WEIGHT>
587.763

> <EXACT_MASS>
587.400647075

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.001229074653566

> <JCHEM_AVERAGE_POLARIZABILITY>
65.49361498271813

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-(3-{[(1S)-1-{[(2S)-5-carbamimidamido-1,1-diethoxypentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}propanamido)-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-6.397069057648168

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.581409684192081

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.706595575233008

> <JCHEM_PKA_STRONGEST_BASIC>
11.853288829179519

> <JCHEM_POLAR_SURFACE_AREA>
207.79

> <JCHEM_REFRACTIVITY>
187.3362

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motesanib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06124

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
L-aminocarnityl-succinyl-leucyl-argininal-diethylacetal

> <INTERNATIONAL_BRANDS>
Myodur

$$$$