Mrv1572004221604532D          

 31 34  0  0  0  0            999 V2000
    1.6603    5.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313    2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    4.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313    3.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    5.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    4.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    4.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    4.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    3.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    4.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    1.8985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -0.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    4.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    3.7578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    2.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  2  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  2  0  0  0  0
 24 19  1  0  0  0  0
 25 14  2  0  0  0  0
 25 23  1  0  0  0  0
 26 20  1  0  0  0  0
 26 24  2  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 16  1  0  0  0  0
 28 15  1  0  0  0  0
 28 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 22  2  0  0  0  0
 31 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018480

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CC)CC1CCCCN1CC(=O)N1C2=CC=CC=C2C(O)=NC2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)

> <INCHI_KEY>
UBRKDAVQCKZSPO-UHFFFAOYSA-N

> <FORMULA>
C24H31N5O2

> <MOLECULAR_WEIGHT>
421.545

> <EXACT_MASS>
421.247775258

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.29397668028696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(diethylamino)methyl]piperidin-1-yl}-1-{10-hydroxy-2,4,9-triazatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl}ethan-1-one

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
0.758254108828779

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.013085165698975

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.638581564532791

> <JCHEM_PKA_STRONGEST_BASIC>
9.622513054298633

> <JCHEM_POLAR_SURFACE_AREA>
72.27000000000001

> <JCHEM_REFRACTIVITY>
124.95919999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[(diethylamino)methyl]piperidin-1-yl}-1-{10-hydroxy-2,4,9-triazatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl}ethanone

> <JCHEM_VEBER_RULE>
0

> <NAME>
AF-DX 116

> <CAS>
102394-31-0

$$$$