134611614
  -OEChem-12222213173D

 47 51  0     0  0  0  0  0  0999 V2000
    3.4915    1.4753   -2.1476 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7772    0.3015   -0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742    0.0990   -0.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424    1.2489   -0.4860 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071   -2.2921    0.7085 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872   -0.5951   -0.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933   -4.0201    0.5702 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015   -4.1323    0.0149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673    0.9332   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250   -0.1587    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0780    0.4007   -1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331   -0.6321    0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761    0.1311   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -1.0431    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804    0.1220    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168   -1.0130    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    0.3025    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613   -1.9196   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -2.6969    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    1.2128   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838   -2.8847   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957    1.6854    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036   -2.7124   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    2.2914   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392    2.3728    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011    3.5847   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    3.6662    1.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447    4.2723    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1334    0.9353   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7137    1.9638   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7770    0.7735    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418   -0.9135    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0615   -0.5812   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6362    1.0839   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7323   -0.7127    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1174   -1.6203    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -1.9101    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.1408   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -4.8102    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232   -4.9089    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758   -3.1087    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597   -1.6602   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -3.2476   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004    1.9135    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    4.0712   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379    4.2008    2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145    5.2793    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  4 20  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  2  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  8 21  1  0  0  0  0
  8 40  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 37  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17384

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C2N=C(C3=CC=CC=C3Cl)C3=C(NC2=NN1)C=C(N=C3)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19ClN6O/c1-12-18-20(26-25-12)23-16-10-17(27-6-8-28-9-7-27)22-11-14(16)19(24-18)13-4-2-3-5-15(13)21/h2-5,10-11H,6-9H2,1H3,(H2,23,25,26)

> <INCHI_KEY>
DQFCVOOFMXEPOC-UHFFFAOYSA-N

> <FORMULA>
C20H19ClN6O

> <MOLECULAR_WEIGHT>
394.86

> <EXACT_MASS>
394.130887

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.26881929706983976

> <JCHEM_AVERAGE_POLARIZABILITY>
41.33462934635024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(2-chlorophenyl)-6-methyl-13-(morpholin-4-yl)-2,4,5,8,12-pentaazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3,6,8,11,13-hexaene

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.029613412

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.605812811528537

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.858116628199538

> <JCHEM_PKA_STRONGEST_BASIC>
6.565476963567727

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
113.4224

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

$$$$