Mrv1909 02102018162D          

 34 35  0  0  0  0            999 V2000
   -1.7125    1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    2.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    2.9049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836    2.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962    1.5702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862    0.5843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8613    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -0.8382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6812   -0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985   -0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416   -0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386   -1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -2.0817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8642   -1.6740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4386    1.4122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4386    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635    1.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467    1.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004   -0.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754    1.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784    1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784    2.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -0.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442   -2.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784   -2.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914   -1.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115    0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115   -0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972    1.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115    2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 11  1  0  0  0  0
  5  1  1  0  0  0  0
 17 22  2  0  0  0  0
  6  7  1  0  0  0  0
 15 23  1  1  0  0  0
  1  2  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25  1  1  0  0  0  0
 12 13  1  0  0  0  0
 20 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  1  0  0  0
 14  8  1  0  0  0  0
 14 28  1  1  0  0  0
 15 16  1  0  0  0  0
  8 29  1  1  0  0  0
  2  3  1  0  0  0  0
  9 30  2  0  0  0  0
  3  4  1  0  0  0  0
 10 31  1  0  0  0  0
  4  5  2  0  0  0  0
 10 32  1  0  0  0  0
  6 10  1  0  0  0  0
  6 33  1  6  0  0  0
 15 18  1  0  0  0  0
  4 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05903

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1\C=C\C\C(C)=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\C1=CSC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C27H39NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h8,10-11,13,15,17,19,22-23,25,29,31H,9,12,14H2,1-7H3/b10-8+,16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1

> <INCHI_KEY>
XAYAKDZVINDZGB-BMVMHAJPSA-N

> <FORMULA>
C27H39NO5S

> <MOLECULAR_WEIGHT>
489.67

> <EXACT_MASS>
489.254894534

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.313912865732921e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
54.40702745089051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,7R,8S,9S,10E,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
4.734387615999999

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.692003965849946

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.067904911321941

> <JCHEM_PKA_STRONGEST_BASIC>
2.7263000317922517

> <JCHEM_POLAR_SURFACE_AREA>
96.72000000000001

> <JCHEM_REFRACTIVITY>
137.1597

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxyminocycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05903

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
KOS-1584

> <SYNONYMS>
(E)-9,10-Dehydroepothilone D; (E)-9,10-Didehydroepothilone D

$$$$