Mrv0541 02231215452D          

 46 51  0  0  1  0            999 V2000
   -1.4087    0.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5983   -3.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -4.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838   -5.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -5.1349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0272   -4.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272   -3.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272   -2.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -5.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272   -6.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -5.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272   -7.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -7.6099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8279   -8.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349   -8.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474   -7.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953   -7.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -4.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -4.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -5.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -5.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132   -4.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777   -3.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -3.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -2.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 21 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 37  1  0  0  0  0
 17 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 17 45  1  0  0  0  0
 14 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01824

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](O)O[C@H]1CC2=CC=CC=C2C1[C@H]1CN[C@](C[C@@H](O)[C@@H](CC2=CC=CC=C2)NC(=O)O[C@@H]2CCOC2)(CC2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/t26-,28-,29-,30-,31+,32?,34+,36+/m1/s1

> <INCHI_KEY>
InChIKey=BYWKHOXUUACYRY-CHRNOOLASA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
68.04826738962426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
629.310100745

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H43N3O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-oxolan-3-yl N-[(2R,3R)-4-[(2S,4S)-4-[(2S)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxopyrrolidin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
3.9172196859999993

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MASS>
629.7425

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.9135721059138

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.402553462925741

> <JCHEM_PKA_STRONGEST_BASIC>
7.687913317188075

> <JCHEM_POLAR_SURFACE_AREA>
152.37

> <JCHEM_REFRACTIVITY>
171.92279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-oxolan-3-yl N-[(2R,3R)-4-[(2S,4S)-4-[(2S)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxopyrrolidin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01824

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3s)-Tetrahydrofuran-3-Yl (1r,2s)-3-[4-((1r)-2-{[(S)-Amino(Hydroxy)Methyl]Oxy}-2,3-Dihydro-1h-Inden-1-Yl)-2-Benzyl-3-Oxopyrrolidin-2-Yl]-1-Benzyl-2-Hydroxypropylcarbamate

$$$$