20194
  -OEChem-10051719513D

 58 60  0     1  0  0  0  0  0999 V2000
    3.1200    1.8152   -2.8903 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2520   -3.9731   -0.6862 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    5.4007    0.1950 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085   -2.6381   -0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049   -1.3524   -0.4016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.1669    2.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    1.9000   -1.3343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -1.5275    2.3974 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5925   -1.6233    2.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -1.4563    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856   -1.4924    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    0.5344    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -2.1187    3.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    0.0442   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805   -1.8469   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    0.0680    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333    1.6844    0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638    0.7919   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    2.3450   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    0.1190   -2.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821   -3.3621   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286   -1.0847    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102    2.1755    1.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887    0.3324   -2.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    3.4904   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449   -1.5232   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691    3.3227    1.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747   -0.8128   -2.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878    3.9812    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4209   -3.0264   -1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -2.1681    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -2.6055    2.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362   -0.8746    3.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113   -0.5307    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781   -2.2691    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -0.7128    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799   -2.4500    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280    0.4050    3.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -2.0555    3.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -3.1736    3.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085   -1.5859    4.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    0.5350   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610    0.6289   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070   -1.4485   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649   -1.5251    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126   -0.3906   -2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822   -0.3100   -2.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -3.6804   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063   -3.8633    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -1.6165    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    1.6875    2.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286    0.8725   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    4.0134   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4836   -1.0901   -2.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    3.6873    2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9601   -3.9322   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128   -3.2869   -2.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1746   -2.2662   -2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 29  1  0  0  0  0
  4 26  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 38  1  0  0  0  0
  7 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 21  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  2  0  0  0  0
 22 50  1  0  0  0  0
 23 27  2  0  0  0  0
 23 51  1  0  0  0  0
 24 28  2  0  0  0  0
 24 52  1  0  0  0  0
 25 29  2  0  0  0  0
 25 53  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 55  1  0  0  0  0
 28 54  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02240

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC2=C(NC(C)CCCN(CCCl)CCCl)C3=CC=C(Cl)C=C3N=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)

> <INCHI_KEY>
UKOBAUFLOGFCMV-UHFFFAOYSA-N

> <FORMULA>
C23H28Cl3N3O

> <MOLECULAR_WEIGHT>
468.85

> <EXACT_MASS>
467.1297956

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
50.90590045742113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{5-[bis(2-chloroethyl)amino]pentan-2-yl}-6-chloro-2-methoxyacridin-9-amine

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
5.766900736666667

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.383203671423509

> <JCHEM_POLAR_SURFACE_AREA>
37.39

> <JCHEM_REFRACTIVITY>
128.15379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinacrine mustard

> <JCHEM_VEBER_RULE>
0

$$$$