22323
  -OEChem-12181916443D

 33 33  0     0  0  0  0  0  0999 V2000
   -2.8702   -2.8417    0.1134 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413   -1.2204   -0.2924 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -0.6345    0.2298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288    1.6814    0.4700 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    0.2001   -0.4506 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    0.3734   -1.9377 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    2.3015    0.5407 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896   -0.9157    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109    0.2719    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -2.1931    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    0.9767    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -0.4178    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    1.6759    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357   -0.0289   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693    1.3204    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339   -1.1139    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273    0.9798   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283   -0.4150   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7190   -1.1120   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820    0.0810    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647    1.1793   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244    0.4805    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9184   -2.4375    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -3.0372    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -2.0977    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    2.6438    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -0.9828    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444    2.7628    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0489    1.5404   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    0.8295   -2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    0.2819   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354    3.1445    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566    2.2145    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  3  0  0  0
  6 14  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 15  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12314

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NC(=N)NC(=N)NC1=CC=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15Cl2N5/c1-6(2)16-10(14)18-11(15)17-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H5,14,15,16,17,18)

> <INCHI_KEY>
ISZNZKHCRKXXAU-UHFFFAOYSA-N

> <FORMULA>
C11H15Cl2N5

> <MOLECULAR_WEIGHT>
288.18

> <EXACT_MASS>
287.0704509

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.834236188422175

> <JCHEM_AVERAGE_POLARIZABILITY>
28.87483724654895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[N'-(3,4-dichlorophenyl)carbamimidamido]-N-(propan-2-yl)methanimidamide

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.9851448460000007

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.998449674055303

> <JCHEM_POLAR_SURFACE_AREA>
83.78999999999999

> <JCHEM_REFRACTIVITY>
96.458

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

$$$$