Mrv1902 03291922232D          

 30 30  0  0  0  0            999 V2000
    5.2671    2.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    2.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747    2.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    2.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4526    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910    3.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    3.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629    1.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0166    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6839    1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5978    0.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441    0.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767    1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093    0.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5892   -0.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7642   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    1.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274    0.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    0.9372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986    0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158    0.9372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303    0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    0.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592    0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737    0.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882    0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986   -0.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0166    3.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7311    3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  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 16  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 15  1  0  0  0  0
 21 28  2  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001797

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.CCCCCNC(=N)N\N=C\C1=CNC2=C1C=C(OC)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8)/b20-11+;2-1-

> <INCHI_KEY>
CPDDZSSEAVLMRY-FEQFWAPWSA-N

> <FORMULA>
C20H27N5O5

> <MOLECULAR_WEIGHT>
417.466

> <EXACT_MASS>
417.201218989

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
34.96184660086094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; N'-[(E)-[(5-methoxy-1H-indol-3-yl)methylidene]amino]-N-pentylguanidine

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.9544107576666665

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.66715939993961

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.241234919487255

> <JCHEM_PKA_STRONGEST_BASIC>
8.500745257569724

> <JCHEM_POLAR_SURFACE_AREA>
85.29

> <JCHEM_REFRACTIVITY>
110.24959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tegaserod maleate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001797

> <NAME>
Tegaserod maleate

> <DRUG_DRUGBANK_ID>
DB01079

> <DRUG_NAME>
Tegaserod

> <CAS_NUMBER>
189188-57-6

> <UNII>
E5XNT3RF5A

$$$$