11609586
  -OEChem-10051722393D

 45 48  0     0  0  0  0  0  0999 V2000
    4.5950    0.3894    2.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    1.2601   -0.3126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834   -0.8555   -0.8339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8129   -0.0214    1.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594    1.1356    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843    1.9218   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834    0.0717   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    1.3350   -1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667   -0.3787    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025    1.3073    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322   -0.5533   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750   -1.4271    1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    0.7371   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3420   -1.6034   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062   -2.0319    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444    0.2364   -1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677    0.6956    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -0.3229   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299   -0.2895   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530    0.1697    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3992   -0.5759   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3504   -1.5774   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6547    0.7027    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5299   -1.2518    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8654    0.9263    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393    2.0129   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223    2.9462   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    1.9700   -2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    0.3350   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012    2.0000    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6761    0.2897    3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240    1.6770    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581   -0.2329   -2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592   -1.7614    2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681   -2.0894   -1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145   -2.8493    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    0.2443   -2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451    1.0708    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552   -0.6694   -2.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887    0.1361    1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559   -1.5855   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1842   -2.5857   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554    1.5228    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3032   -1.9972    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1148    1.9073    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 32  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  3 41  1  0  0  0  0
  4 24  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12027

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(CC1=CNC2=CC=CC=C12)NC1=CC=C(NC2=CC=NC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N4/c1-2-4-21-20(3-1)16(15-24-21)9-14-23-17-5-7-18(8-6-17)25-19-10-12-22-13-11-19/h1-8,10-13,15,23-24H,9,14H2,(H,22,25)

> <INCHI_KEY>
CEGSUKYESLWKJP-UHFFFAOYSA-N

> <FORMULA>
C21H20N4

> <MOLECULAR_WEIGHT>
328.419

> <EXACT_MASS>
328.16879666

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.8248085174707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N1-[2-(1H-indol-3-yl)ethyl]-N4-(pyridin-4-yl)benzene-1,4-diamine

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
3.780173606999999

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.163160173306842

> <JCHEM_PKA_STRONGEST_BASIC>
8.000768723254232

> <JCHEM_POLAR_SURFACE_AREA>
52.74

> <JCHEM_REFRACTIVITY>
103.0352

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N1-[2-(1H-indol-3-yl)ethyl]-N4-(pyridin-4-yl)benzene-1,4-diamine

> <JCHEM_VEBER_RULE>
0

$$$$