3519
  -OEChem-10051719283D

 24 24  0     0  0  0  0  0  0999 V2000
    0.3268   -2.5685   -0.3483 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5577    2.7422   -0.4689 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331    0.5627    1.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    0.9415    0.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329    0.1053   -0.4353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520   -1.3299    0.1316 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681    0.0585   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.3802   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479   -1.2654   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    1.0878   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669   -1.5633    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121    0.7896    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.6137    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -0.5360    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -0.0184   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -0.4102   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    1.2661   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847   -2.5910    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509    1.5784    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259   -0.7681    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3334   -0.7059   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1432    1.0150   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269   -2.0767    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207   -1.6105    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  2  0  0  0  0
  4 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 15  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01018

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/INJOMKTZOLKMBF-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)

> <INCHI_KEY>
INJOMKTZOLKMBF-UHFFFAOYSA-N

> <FORMULA>
C9H9Cl2N3O

> <MOLECULAR_WEIGHT>
246.093

> <EXACT_MASS>
245.012267339

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9779610188942207

> <JCHEM_AVERAGE_POLARIZABILITY>
22.43986771506134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-carbamimidoyl-2-(2,6-dichlorophenyl)acetamide

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.7370317963333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.637576399951366

> <JCHEM_PKA_STRONGEST_BASIC>
8.64759452831

> <JCHEM_POLAR_SURFACE_AREA>
78.97

> <JCHEM_REFRACTIVITY>
69.63409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$