Mrv1652310201623482D          

 31 32  0  0  1  0            999 V2000
    1.7719    0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111    0.7862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0543    1.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    2.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511    1.8236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005    1.1317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9282    0.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    0.0635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386   -0.1500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521   -0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -1.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719   -1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885   -1.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250   -1.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4114   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146   -0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -1.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    0.1207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502   -1.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336   -1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   -0.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304   -1.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138   -0.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3003   -0.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5034    0.0635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899    0.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749    1.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107   -1.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  2 18  1  0  0  0  0
 14 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  2  0  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 23 31  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12279

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@H]1NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)C[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H31N3O6S2/c1-11(2)18-15(24)9-17(26)29-13-6-4-5-7-30-31-10-14(20(28)23-18)22-19(27)12(3)21-16(25)8-13/h4,6,11-15,18,24H,5,7-10H2,1-3H3,(H,21,25)(H,22,27)(H,23,28)/b6-4+/t12-,13-,14-,15+,18-/m1/s1

> <INCHI_KEY>
XFLBOEMFLGLWFF-HDXRNPEWSA-N

> <FORMULA>
C20H31N3O6S2

> <MOLECULAR_WEIGHT>
473.6

> <EXACT_MASS>
473.165428078

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.38654909755765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5S,6R,9S,15E,20R)-5-hydroxy-20-methyl-6-(propan-2-yl)-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.16099125566666742

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.043768346680437

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.836686642004558

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2122530052278373

> <JCHEM_POLAR_SURFACE_AREA>
133.82999999999998

> <JCHEM_REFRACTIVITY>
120.28689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spiruchostatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12279

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
OBP-801

$$$$