Mrv1909 01172004002D          

 27 26  0  0  0  0            999 V2000
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1451    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8596   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8596   -0.2062    0.0000 N   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
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
 14 15  1  0  0  0  0
 11 14  1  0  0  0  0
  9 10  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 25  1  0  0  0  0
  7 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12692

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCNCCCCNC(=O)C(O)NC(=O)CCCCCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C17H37N7O3/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23)

> <INCHI_KEY>
IDINUJSAMVOPCM-UHFFFAOYSA-N

> <FORMULA>
C17H37N7O3

> <MOLECULAR_WEIGHT>
387.529

> <EXACT_MASS>
387.295788079

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9189885065197516

> <JCHEM_AVERAGE_POLARIZABILITY>
44.42597408181451

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[({4-[(3-aminopropyl)amino]butyl}carbamoyl)(hydroxy)methyl]-7-carbamimidamidoheptanamide

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-3.1374416400577094

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
11.506707587481511

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.37168757212991

> <JCHEM_PKA_STRONGEST_BASIC>
12.27857731172999

> <JCHEM_POLAR_SURFACE_AREA>
178.38

> <JCHEM_REFRACTIVITY>
115.74579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromopride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12692

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Gusperimus

> <SYNONYMS>
Gusperimus

> <SALTS>
Gusperimus hydrochloride

$$$$