Mrv0541 02231217482D          

 46 51  0  0  1  0            999 V2000
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    2.4805    5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    5.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6239    5.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383    5.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528    5.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5679    4.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4818    5.1709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4818    4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673    3.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528    2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383    3.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528    4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    5.5834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1962    6.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    5.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    4.3459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7312    4.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0667    5.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5818    5.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9174    6.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7378    6.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2228    6.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872    5.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    4.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7547    3.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3677    3.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    2.3060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8946    1.7539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7151    1.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8866    0.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5591    1.0003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.3409    0.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693    1.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0822    3.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8359    3.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04623

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOCCOC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@]1(CC2=CC=CC=C2)NC=C([C@@H]2[C@@H]3OC(=O)N[C@@H]3C3=CC=CC=C23)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H39N3O7/c1-2-44-17-18-45-34(42)38-28(19-23-11-5-3-6-12-23)29(40)21-36(20-24-13-7-4-8-14-24)33(41)27(22-37-36)30-25-15-9-10-16-26(25)31-32(30)46-35(43)39-31/h3-16,22,28-32,37,40H,2,17-21H2,1H3,(H,38,42)(H,39,43)/t28-,29-,30+,31+,32-,36-/m0/s1

> <INCHI_KEY>
CGBRFCVAMLJVEA-ZGURCIGKSA-N

> <FORMULA>
C36H39N3O7

> <MOLECULAR_WEIGHT>
625.7108

> <EXACT_MASS>
625.278800617

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.047338101930295e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
66.64008692243978

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethoxyethyl N-[(2S,3S)-4-[(2S)-4-[(3aR,8R,8aS)-2-oxo-2H,3H,3aH,8H,8aH-indeno[1,2-d][1,3]oxazol-8-yl]-2-benzyl-3-oxo-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
4.456159733999997

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.911525594423003

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.161413074398366

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0205431295637624

> <JCHEM_POLAR_SURFACE_AREA>
135.22

> <JCHEM_REFRACTIVITY>
170.55010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04623

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL-8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE

$$$$