Mrv1652301121721402D          

 43 43  0  0  1  0            999 V2000
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   -1.3343   -1.6987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.9885   -0.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6341   -0.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -0.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286    0.6383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871    1.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496    2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583    2.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    2.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831    1.1942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4456    0.5906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2041   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -1.1724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3547   -1.3577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1132   -2.1466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6907   -2.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757   -2.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -3.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077   -0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   -1.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    0.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119    0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -0.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158    0.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871    1.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    2.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792    1.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    1.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552   -0.6153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023   -0.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2827    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298    1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194    0.0000    0.0000 Cl  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
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 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
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 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
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 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001989

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.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.ClH/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);1H/b11-9-,18-10+,20-15+;/t17-,19+,24+,25+,27-,29+;/m1./s1

> <INCHI_KEY>
OIRUWDYJGMHDHJ-AFXVCOSJSA-N

> <FORMULA>
C31H46ClN3O8

> <MOLECULAR_WEIGHT>
624.17

> <EXACT_MASS>
623.2973432

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
63.39504779287902

> <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 hydrochloride

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001989

> <NAME>
Retaspimycin hydrochloride

> <DRUG_DRUGBANK_ID>
DB05626

> <DRUG_NAME>
Retaspimycin

> <CAS_NUMBER>
857402-63-2

> <UNII>
928Q33Q049

$$$$