Mrv0541 05041411482D          

 48 49  0  0  1  0            999 V2000
    1.9690    5.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598    3.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433    4.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961    3.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    6.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    9.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897    8.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400    8.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    8.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699    7.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   10.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   11.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    7.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    9.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897    6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    9.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   11.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598    7.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994    9.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   10.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    8.5814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4796    6.5546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3193   11.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   12.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    8.4255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9395    7.1782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2391   10.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497    5.1514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0197    3.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    7.6459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    7.9577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   12.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   13.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    9.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    7.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   10.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    9.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598    5.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   11.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    4.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    9.2050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667    7.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994    7.8018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475    7.6018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.9309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 21 16  2  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 25 14  1  0  0  0  0
 25 22  2  0  0  0  0
 26 19  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 22  1  0  0  0  0
 31  2  1  0  0  0  0
 31  3  1  0  0  0  0
 31  4  1  0  0  0  0
 32 15  1  0  0  0  0
 32 27  1  0  0  0  0
 23 33  1  1  0  0  0
 33 28  1  0  0  0  0
 24 34  1  1  0  0  0
 34 30  1  0  0  0  0
 35 26  2  0  0  0  0
 36 26  1  0  0  0  0
 27 37  1  1  0  0  0
 28 38  1  1  0  0  0
 39 29  2  0  0  0  0
 40 29  1  0  0  0  0
 30 41  1  1  0  0  0
 42 19  1  0  0  0  0
 42 25  1  0  0  0  0
 43 30  1  0  0  0  0
 43 31  1  0  0  0  0
 23 44  1  1  0  0  0
 24 45  1  1  0  0  0
 27 46  1  1  0  0  0
 28 47  1  1  0  0  0
 30 48  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02977

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(N[C@@]([H])(CC1=CC=CC=C1)[C@]([H])(O)N[C@@]([H])(CC1=CC(C(O)=O)=C(OCC(O)=O)C=C1)[C@@]([H])(O)NCCCCC)OC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H47N3O9/c1-5-6-10-15-32-27(37)23(18-21-13-14-25(42-19-26(35)36)22(16-21)29(39)40)33-28(38)24(17-20-11-8-7-9-12-20)34-30(41)43-31(2,3)4/h7-9,11-14,16,23-24,27-28,30,32-34,37-38,41H,5-6,10,15,17-19H2,1-4H3,(H,35,36)(H,39,40)/t23-,24-,27+,28-,30-/m0/s1

> <INCHI_KEY>
WVFJFYADATXBBE-JIFQQKSFSA-N

> <FORMULA>
C31H47N3O9

> <MOLECULAR_WEIGHT>
605.7196

> <EXACT_MASS>
605.331230117

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8756695798760601

> <JCHEM_AVERAGE_POLARIZABILITY>
66.78872233832209

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2S,3R)-2-{[(1S,2S)-2-{[(S)-(tert-butoxy)(hydroxy)methyl]amino}-1-hydroxy-3-phenylpropyl]amino}-3-hydroxy-3-(pentylamino)propyl]-2-(carboxymethoxy)benzoic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.7963427761923891

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8716557125690425

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7373306727272038

> <JCHEM_PKA_STRONGEST_BASIC>
8.391036116356183

> <JCHEM_POLAR_SURFACE_AREA>
189.83999999999997

> <JCHEM_REFRACTIVITY>
159.93650000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02977

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03015

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PNU177836

$$$$