Mrv1909 11302221172D          

 35 35  0  0  0  0            999 V2000
    0.7739    2.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727    1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    1.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012    2.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    2.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594    2.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    2.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829    2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945    2.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158    1.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330    1.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3496    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    0.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912   -0.1478    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -0.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830    0.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080   -0.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795    0.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    2.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    1.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    1.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    3.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916   -2.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207   -2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496   -2.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207   -3.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -3.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207   -1.4937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1  7  1  0  0  0  0
 12 15  1  0  0  0  0
  3  4  2  0  0  0  0
 15 16  1  0  0  0  0
  7  8  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
 18 20  2  0  0  0  0
  9 10  2  0  0  0  0
 18 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3 22  1  0  0  0  0
 10 11  1  0  0  0  0
  5 23  1  0  0  0  0
  5  6  2  0  0  0  0
  4 24  1  0  0  0  0
 11 12  2  0  0  0  0
 22 25  1  0  0  0  0
  6  1  1  0  0  0  0
 24 26  1  0  0  0  0
 12 13  1  0  0  0  0
 23 27  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
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003314

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(CO)(CO)CO.COC1=CC=C(\C=C/C2=CC(OC)=C(OC)C(OC)=C2)C=C1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H21O8P.C4H11NO3/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3;5-4(1-6,2-7)3-8/h5-11H,1-4H3,(H2,19,20,21);6-8H,1-3,5H2/b6-5-;

> <INCHI_KEY>
FIDMEHCRMLKKPZ-YSMBQZINSA-N

> <FORMULA>
C22H32NO11P

> <MOLECULAR_WEIGHT>
517.468

> <EXACT_MASS>
517.171297852

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8373864879186226

> <JCHEM_AVERAGE_POLARIZABILITY>
38.1787052733516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-2-(hydroxymethyl)propane-1,3-diol; {2-methoxy-5-[(1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy}phosphonic acid

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.724971321333334

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.5892473200866455

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.621986131251456

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3170434466051075

> <JCHEM_POLAR_SURFACE_AREA>
103.68

> <JCHEM_REFRACTIVITY>
100.21940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-({3-bromo-4-[3-(¹⁸F)fluoropropoxy]phenyl}methyl)guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003314

> <NAME>
Fosbretabulin tromethamine

> <DRUG_DRUGBANK_ID>
DB12577

> <DRUG_NAME>
Fosbretabulin

> <CAS_NUMBER>
404886-32-4

> <UNII>
GBW044919E

$$$$