Mrv0541 02231215482D          

 60 63  0  0  1  0            999 V2000
   23.5805   -0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1680    0.2923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3430    0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9305   -0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1055   -0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6930    0.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6930   -1.1366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8680   -1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4555   -1.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6305   -1.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2180   -2.5656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3930   -2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9805   -1.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9805   -3.2800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3930   -3.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1555   -3.2800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7430   -2.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7430   -3.9945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1555   -4.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9180   -3.9945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5055   -3.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5055   -4.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6805   -4.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1055   -1.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9305   -1.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3430   -2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1680   -2.5656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5805   -3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1680   -3.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4055   -3.2800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8180   -2.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8180   -3.9945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.4055   -4.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6430   -3.9945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.0555   -3.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0555   -4.7090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6430   -5.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8805   -4.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2930   -5.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5805    1.0068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.2449    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8580    2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5725    1.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3571    2.1549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5286    2.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3132    3.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9263    2.6648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7109    2.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3240    2.3677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.1087    2.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1525    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3679    1.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7548    1.8578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5833    1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9702    1.6029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.7986    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0140    0.5410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8425   -0.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4009    1.0930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1460    0.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40  2  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 47 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 44 55  1  0  0  0  0
 55 56  1  1  0  0  0
 56 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
 40 59  1  0  0  0  0
 43 59  1  0  0  0  0
 59 60  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01890

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](CCC(=O)N(CCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23+,24+,25+,26+,27+,28+,29-,30-,31-,33-,34-,35+,36+,37+,38+,41+,42-/m1/s1

> <INCHI_KEY>
InChIKey=OJSUWTDDXLCUFR-YVKIRAPASA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
94.25060586572734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_EXACT_MASS>
861.519818745

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C42H75N3O15

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R)-N-{3-[(4R)-4-[(1S,2S,5S,7S,10R,11S,14S,15R,16R)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-N-{3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamido]propyl}pentanamido]propyl}-2,3,4,5,6-pentahydroxyhexanamide

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-4.777483354666664

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
862.056

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.221676186457403

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.70189721084371

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5179021185664814

> <JCHEM_POLAR_SURFACE_AREA>
321.27000000000004

> <JCHEM_REFRACTIVITY>
216.58500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deoxy-bigchap

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01890

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Deoxy-Bigchap

$$$$