1079
  Mrv0541 02231215132D          

 22 23  0  0  0  0            999 V2000
    2.0930   -1.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316   -2.1201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4097    0.5023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952    0.1620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0515    0.9462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    1.9005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5753    0.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1263   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2170    0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316   -0.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9336   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -1.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9879   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8588    1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  2  0  0  0  0
  3 10  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01079

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC\N=C(/N)NN\C=C1/C=NC2=C1C=C(CO)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O/c1-2-3-4-7-18-16(17)21-20-10-13-9-19-15-6-5-12(11-22)8-14(13)15/h5-6,8-10,20,22H,2-4,7,11H2,1H3,(H3,17,18,21)/b13-10+

> <INCHI_KEY>
InChIKey=URPUECXJHQGUDU-JLHYYAGUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.41304145534522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
301.190260383

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H23N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-1-({[(3Z)-5-(hydroxymethyl)-3H-indol-3-ylidene]methyl}amino)-2-pentylguanidine

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.6087857400000007

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
301.3867

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.905367339220799

> <JCHEM_PKA_STRONGEST_BASIC>
9.796281552796561

> <JCHEM_POLAR_SURFACE_AREA>
95.03

> <JCHEM_REFRACTIVITY>
112.1576

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tegaserod

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01079

> <DRUG_GROUPS>
investigational; withdrawn

> <GENERIC_NAME>
Tegaserod

$$$$