Mrv0541 02231216402D          

 44 45  0  0  1  0            999 V2000
   -4.3597    8.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896    7.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417    7.0175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5637    6.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751    5.8827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3390    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    4.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    3.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    2.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    2.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682    2.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1732    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1278    1.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9932    2.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2177    1.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7393    2.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3306    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7032    4.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8165    4.8201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6412    4.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0338    5.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6583    5.6298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4309    5.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5667    6.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3394    7.0221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9299    7.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2458    6.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8826    6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6237    6.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8593    7.1966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0397    8.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356    7.2420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9448    8.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805    4.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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  9 16  1  0  0  0  0
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 16 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  2  0  0  0  0
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 19 43  1  0  0  0  0
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 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03080

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@@H]1C[C@@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)\C(C)=C/C=C\[C@@H](OC)[C@H](OC(N)=O)\C(C)=C/[C@@H](C)[C@H]1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10-,21-16-/t18-,20+,25+,26+,28+,30+/m0/s1

> <INCHI_KEY>
InChIKey=KUFRQPKVAWMTJO-QSTRRNJOSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
66.01366330716125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
616.347214532

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H48N4O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R,9R,12R,13R,14R,16S)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.8524112903333325

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
616.7455

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.92131137982518

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.775153710756392

> <JCHEM_PKA_STRONGEST_BASIC>
7.312816734670348

> <JCHEM_POLAR_SURFACE_AREA>
169.51999999999998

> <JCHEM_REFRACTIVITY>
172.3793

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R,9R,12R,13R,14R,16S)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03080

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
17-Dmag

$$$$