Mrv1909 02012019402D          

 27 26  0  0  0  0            999 V2000
   -5.0066    0.2032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8670    0.1913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4368    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7187   -0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1489   -0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1558   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -1.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4367    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8670    0.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256   -0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065    0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763    0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    0.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -0.2065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7115    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -1.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250   -0.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047   -1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 15  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  8  1  0  0  0  0
  8  7  1  0  0  0  0
  9 11  1  0  0  0  0
 10  9  2  0  0  0  0
 11 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23 19  1  0  0  0  0
 18 24  1  1  0  0  0
 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 27 15  1  0  0  0  0
 26  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12991

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCNCCCCNC(=O)[C@H](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)/t16-/m0/s1

> <INCHI_KEY>
IDINUJSAMVOPCM-INIZCTEOSA-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>
44.84387065662372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(S)-({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>
178.37999999999997

> <JCHEM_REFRACTIVITY>
115.74579999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-1H,3aH,4H,8H,9H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12991

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Deoxyspergualin

> <SYNONYMS>
(-)-Gusperimus; 15-Desoxyspergualin; Deoxyspergualin

$$$$