Mrv1909 11231915572D          

 59 65  0  0  0  0            999 V2000
   -0.7058   -4.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0336   -4.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -1.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447    0.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    0.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450    2.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -0.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177    3.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    1.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    3.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -0.4717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -0.4717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197    0.9570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -2.6152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9572   -4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -1.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696   -5.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926   -1.1863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9572    0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177   -1.1863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7822    0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177    0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012    1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012    0.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676   -2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676   -1.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820    0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -1.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9964    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9964    0.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177    1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7108    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7108    0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301    2.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552    2.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    3.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301    3.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    3.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303    3.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    4.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6427    4.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    5.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303    5.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
 24  3  1  1  0  0  0
  4 25  2  0  0  0  0
  5 31  2  0  0  0  0
  6 32  2  0  0  0  0
  7 33  2  0  0  0  0
  8 48  1  0  0  0  0
  8 52  1  0  0  0  0
  9 49  1  0  0  0  0
  9 53  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  1  0  0  0  0
 11 25  1  0  0  0  0
 26 12  1  1  0  0  0
 12 31  1  0  0  0  0
 13 29  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 34  2  0  0  0  0
 30 35  1  0  0  0  0
 31 38  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  2  0  0  0  0
 36 37  1  0  0  0  0
 36 42  2  0  0  0  0
 37 43  2  0  0  0  0
 38 44  2  0  0  0  0
 38 45  1  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 44 49  1  0  0  0  0
 45 48  2  0  0  0  0
 46 47  2  0  0  0  0
 48 50  1  0  0  0  0
 49 50  2  0  0  0  0
 51 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  2  0  0  0  0
 57 59  2  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03063

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC(OC)=C1OCC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC[C@@H]1CCC2OCOC2C1)C(=O)CCN1C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H51N3O10/c1-55-40-25-33(26-41(56-2)43(40)57-28-32-13-7-4-8-14-32)44(52)47-36(23-30-11-5-3-6-12-30)37(50)27-48(21-19-31-17-18-38-39(24-31)59-29-58-38)42(51)20-22-49-45(53)34-15-9-10-16-35(34)46(49)54/h3-16,25-26,31,36-39,50H,17-24,27-29H2,1-2H3,(H,47,52)/t31-,36-,37-,38?,39?/m0/s1

> <INCHI_KEY>
PJQGNNQTZMYXOB-HAMMGQCISA-N

> <FORMULA>
C46H51N3O10

> <MOLECULAR_WEIGHT>
805.9112

> <EXACT_MASS>
805.357444867

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
87.17668644578333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S)-3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl]-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
5.086672745333333

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.66163636356413

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.984084830561232

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7413306130352205

> <JCHEM_POLAR_SURFACE_AREA>
153.17000000000002

> <JCHEM_REFRACTIVITY>
219.4745999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03063

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01332

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(2S,3S)-4-[2-[(5S)-3a,4,5,6,7,7a-Hexahydro-1,3-benzodioxol-5-yl]ethyl-[3-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-dimethoxy-4-phenylmethoxybenzamide

$$$$