TN4
  Mrv0541 02241214132D          

 31 33  0  0  0  0            999 V2000
    1.4651    2.3006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    3.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    2.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    1.4756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7506    1.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    0.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361   -0.1744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4486   -0.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783    0.2381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6783    1.0631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3928    1.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    1.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -0.1744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9231   -0.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1106   -0.9497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4787   -1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219   -2.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101   -2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332   -3.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853   -2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231    0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795    3.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085    2.7131    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5418    1.7675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -0.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783    1.6470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -0.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 15 11  1  6  0  0  0
 11 29  1  6  0  0  0
 12 13  1  6  0  0  0
 12 30  1  1  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 31  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08633

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC=C(C)C)O[C@]1(C)[C@@]1([H])[C@]([H])(OC)[C@@]([H])(CC[C@]11CO1)OC(=O)NC(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1

> <INCHI_KEY>
MSHZHSPISPJWHW-PVDLLORBSA-N

> <FORMULA>
C19H28ClNO6

> <MOLECULAR_WEIGHT>
401.882

> <EXACT_MASS>
401.16051534

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0019389676540944522

> <JCHEM_AVERAGE_POLARIZABILITY>
41.459216274075416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl N-(2-chloroacetyl)carbamate

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.2436498499999997

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.711586527459572

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7149144595362564

> <JCHEM_POLAR_SURFACE_AREA>
89.69

> <JCHEM_REFRACTIVITY>
98.4515

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08633

> <SECONDARY_ACCESSION_NUMBERS>
DB12828

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TNP-470

> <SYNONYMS>
O-(chloroacetylcarbamoyl)fumagillol; O-chloroacetylcarbamoylfumagillol

$$$$