2794
  -OEChem-10051719243D

 55 59  0     0  0  0  0  0  0999 V2000
   -6.7741    2.8684   -0.5717 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3273   -1.3447   -1.0583 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -0.7641    0.0646 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -2.4931    0.3732 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    1.1158    0.6377 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966    2.8856    0.3546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510   -0.2176    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   -1.2040    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098   -2.1902    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253    1.0867    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550    1.6108    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814   -3.0176    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    0.6196    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456   -0.6813    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    0.0998   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -2.8027   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    3.7158    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -4.4122    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    0.5621    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517    0.4964   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060   -4.1926   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847   -4.9976    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240    0.5339    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294    5.0260    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    3.9434   -1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0214    1.4173    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433    1.3516   -1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4282    1.8120   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057    0.8001    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653   -0.3205   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8099    0.2210    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -0.8997   -1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -0.6289   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545    1.7492    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121   -1.4398    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4774   -2.2150   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837    3.3598    0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565   -5.0511    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    2.0464    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228    0.2617    2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263    0.1446   -2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886   -4.6435   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869   -6.0784    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025    4.8453    2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402    5.6846    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    5.5608    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    4.5878   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181    3.0100   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217    4.4317   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5453    1.7685    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0487    1.6512   -2.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948    1.4603    1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791   -0.5296   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7155    0.4406    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6810   -1.5549   -2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 33  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  5 39  1  0  0  0  0
  6 11  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 36  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 19 26  1  0  0  0  0
 19 40  1  0  0  0  0
 20 27  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 29  2  0  0  0  0
 23 30  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 29 31  1  0  0  0  0
 29 52  1  0  0  0  0
 30 32  2  0  0  0  0
 30 53  1  0  0  0  0
 31 33  2  0  0  0  0
 31 54  1  0  0  0  0
 32 33  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00845

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3

> <INCHI_KEY>
WDQPAMHFFCXSNU-UHFFFAOYSA-N

> <FORMULA>
C27H22Cl2N4

> <MOLECULAR_WEIGHT>
473.396

> <EXACT_MASS>
472.122152138

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2953146275973638

> <JCHEM_AVERAGE_POLARIZABILITY>
51.515715586702704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,5-bis(4-chlorophenyl)-3-[(propan-2-yl)imino]-3,5-dihydrophenazin-2-amine

> <ALOGPS_LOGP>
7.39

> <JCHEM_LOGP>
7.304315287333333

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.154109521708968

> <JCHEM_PKA_STRONGEST_BASIC>
6.63337385238456

> <JCHEM_POLAR_SURFACE_AREA>
39.99

> <JCHEM_REFRACTIVITY>
142.5521

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$