Mrv0541 02231216362D          

 43 44  0  0  1  0            999 V2000
   -2.7402   -3.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207   -3.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -4.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177   -4.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -4.5982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -5.2606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8658   -6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132   -5.1660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5049   -5.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771   -6.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688   -7.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410   -8.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -8.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -8.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -8.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463   -9.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -9.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380  -10.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297   -7.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -6.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -7.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816   -6.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177   -8.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410   -4.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -3.7465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0297   -3.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771   -2.9894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6854   -2.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132   -1.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688   -0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606   -0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967   -2.8948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4884   -3.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1606   -4.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079   -3.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7997   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372   -4.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621   -3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914   -4.7874    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
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  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  0  0  0  0
 17 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  9 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  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
 30 35  1  0  0  0  0
 28 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02977

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCN[C@H](O)[C@@H](CC1=CC=C(OCC(O)=O)C(=C1)C(O)=O)N[C@@H](O)[C@@H](CC1=CC=CC=C1)N[C@H](O)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-/m1/s1

> <INCHI_KEY>
InChIKey=WVFJFYADATXBBE-ZKBMQHRLSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
65.78047658377633

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
605.331230117

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H47N3O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2R,3R)-2-{[(1S,2R)-2-{[(R)-(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>
0.7963427761923878

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MASS>
605.7196

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.871655712569045

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7373306727272038

> <JCHEM_PKA_STRONGEST_BASIC>
8.391036116356181

> <JCHEM_POLAR_SURFACE_AREA>
189.83999999999997

> <JCHEM_REFRACTIVITY>
159.93650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02977

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PNU177836

$$$$