Mrv1909 03182218372D          

 37 40  0  0  1  0            999 V2000
   10.6529   -2.6101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6529   -3.4351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3541   -3.8476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0554   -3.4351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0554   -2.6101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3541   -2.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0341   -3.8476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1579   -4.4664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8591   -4.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8591   -5.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3541   -1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9103   -2.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7979   -2.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0554   -5.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7979   -4.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7979   -3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3541   -4.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0554   -5.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7979   -3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4991   -5.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2416   -4.6726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2416   -3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4991   -3.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9428   -5.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6854   -4.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6854   -3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9428   -3.4351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9428   -4.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9428   -2.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9103   -3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2916   -3.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5904   -3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8479   -3.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054   -3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054   -4.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8479   -5.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5904   -4.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 11  2  0  0  0  0
  1 12  1  6  0  0  0
  5 13  1  1  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
  3 17  1  1  0  0  0
 17 14  1  0  0  0  0
 14 18  2  0  0  0  0
  4 19  1  1  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 16 23  2  0  0  0  0
 21 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
 22 27  1  0  0  0  0
 21 28  1  6  0  0  0
 27 29  1  6  0  0  0
  2 30  1  1  0  0  0
  7 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16766

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12[C@H](CC3=CC=CC=C3)NC(=O)[C@]11OC(=O)\C=C\[C@H](O)CCC[C@@H](C)C\C=C\[C@@]1([H])[C@H](O)C(=C)[C@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1

> <INCHI_KEY>
GBOGMAARMMDZGR-TYHYBEHESA-N

> <FORMULA>
C29H37NO5

> <MOLECULAR_WEIGHT>
479.617

> <EXACT_MASS>
479.267173295

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.559595491439178e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
51.77864773336623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,9R,12aS,13S,15S,15aS,16S,18aS)-16-benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylidene-2H,5H,6H,7H,8H,9H,10H,12aH,13H,14H,15H,15aH,16H,17H,18H-oxacyclotetradeca[3,2-e]isoindole-2,18-dione

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.082356843333333

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.162265226988744

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.1102968524651

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8716115820565564

> <JCHEM_POLAR_SURFACE_AREA>
95.86

> <JCHEM_REFRACTIVITY>
136.41699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cytochalasin B

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16766

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cytochalasin B

> <SYNONYMS>
Cytochalasin-B; Phomin

$$$$