23649181
  -OEChem-10051722553D

 43 45  0     1  0  0  0  0  0999 V2000
   -4.4609   -0.8065   -2.5177 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5253    1.2188    0.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4892   -1.1077    2.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968   -1.4919    0.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.4043    1.2725 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5436   -0.5518    1.3289 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -2.9225   -0.2107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994    4.1085   -0.9051 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    0.7996   -1.0692 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5612   -0.1767   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834    0.1899   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    0.0820    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527    2.1119   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575   -1.3515   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714   -0.8234    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    2.2568    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878   -0.1837    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947   -0.0002   -1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -1.9918   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984   -2.2543   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036   -0.7477    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106   -0.5642   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -0.9379    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    3.2150   -0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041   -0.8786    3.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5127   -0.5965    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    1.0331   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -1.5721   -2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744   -0.0177    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329    0.2925   -2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -3.1597   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320    4.2310    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688    3.4127    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2950   -1.1978    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4671    0.2964    1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294   -3.7655   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014   -2.7697    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258   -1.2235    4.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    0.1888    3.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236   -1.4715    2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4377   -1.1653    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6919    0.2012    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2347   -0.1613    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 19  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 24  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 20  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12925

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(=CC(Br)=C1OC)[C@@H]1C2=CC=C(N)C(N)=C2OC(N)=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H17BrN4O3/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(22)16(9)26-18(23)10(14)7-20/h3-6,14H,21-23H2,1-2H3/t14-/m1/s1

> <INCHI_KEY>
JXONINOYTKKXQQ-CQSZACIVSA-N

> <FORMULA>
C18H17BrN4O3

> <MOLECULAR_WEIGHT>
417.263

> <EXACT_MASS>
416.048403

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
38.35271573087824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
1.8289620819999999

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.514771912542271

> <JCHEM_POLAR_SURFACE_AREA>
129.54

> <JCHEM_REFRACTIVITY>
113.03299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$