Mrv1652306131721592D          

 42 43  0  0  1  0            999 V2000
    2.4414    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956   -0.2042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2738   -0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611    1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278    2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    1.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    0.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    2.1328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    3.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    3.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    4.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3130    2.6887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8755    2.0851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6340    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    0.3221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7846    0.1368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5431   -0.6521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7392   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056   -1.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641   -2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    0.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510   -0.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6794    2.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2418    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    0.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0457    1.8521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1170    2.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585    3.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091    2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860    2.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253    0.8791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    1.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999    2.7189    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 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
  2 25  1  0  0  0  0
 24 26  1  1  0  0  0
 26 27  1  0  0  0  0
 23 28  1  6  0  0  0
 22 29  1  6  0  0  0
 20 30  1  0  0  0  0
 19 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 18 35  1  1  0  0  0
 35 36  1  0  0  0  0
 14 37  1  0  0  0  0
  6 38  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05626

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(O)=CC(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1

> <INCHI_KEY>
OAKGNIRUXAZDQF-TXHRRWQRSA-N

> <FORMULA>
C31H45N3O8

> <MOLECULAR_WEIGHT>
587.714

> <EXACT_MASS>
587.320665421

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.39515684105419

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-[(prop-2-en-1-yl)amino]-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.795627535333334

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.74961713482313

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.62429487108127

> <JCHEM_PKA_STRONGEST_BASIC>
4.553787077001077

> <JCHEM_POLAR_SURFACE_AREA>
172.6

> <JCHEM_REFRACTIVITY>
166.78660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-en-1-ylamino)-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05626

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Retaspimycin

> <SYNONYMS>
Retaspimycin

> <SALTS>
Retaspimycin hydrochloride

$$$$