9871945
  -OEChem-11212212313D

 42 45  0     0  0  0  0  0  0999 V2000
    4.4749    1.9563    0.1294 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1012   -2.6514    0.3706 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   -0.1725   -0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278    1.4455    2.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716   -0.8332    2.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621    4.5982   -0.3005 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478   -4.9599    0.1929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392   -0.0600   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036    1.1607   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749   -1.2625   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874   -0.0084   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725    1.0391   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -1.3417   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    2.4508   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -2.5233   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    0.0934    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    2.1636   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520   -2.5238    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -0.0648   -2.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628    3.4348   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    3.5785   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -3.7102   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -3.8067    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    0.1396    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122   -0.0187   -2.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6175    0.0834   -1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381    0.1555    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861    1.6378    3.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867    2.6074   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443   -2.5253   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.1438   -2.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    4.5627   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610   -4.6267   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686    0.2193    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0742   -0.0622   -3.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6841    0.1193   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    4.5164   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    5.5100   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -5.7200    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203    1.1469    3.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    1.2510    4.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    2.7112    3.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 27  2  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 23  2  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 21  2  0  0  0  0
 14 29  1  0  0  0  0
 15 22  2  0  0  0  0
 15 30  1  0  0  0  0
 16 24  2  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 24 26  1  0  0  0  0
 24 34  1  0  0  0  0
 25 26  2  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17148

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)C1=C(C=CC=C1)C1=C2C=CC(=N)C(Br)=C2OC2=C1C=CC(N)=C2Br

> <INCHI_IDENTIFIER>
InChI=1S/C21H14Br2N2O3/c1-27-21(26)11-5-3-2-4-10(11)16-12-6-8-14(24)17(22)19(12)28-20-13(16)7-9-15(25)18(20)23/h2-9,24H,25H2,1H3

> <INCHI_KEY>
QDBPSMVYZMGGGG-UHFFFAOYSA-N

> <FORMULA>
C21H14Br2N2O3

> <MOLECULAR_WEIGHT>
502.162

> <EXACT_MASS>
499.937118

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9885054343852135

> <JCHEM_AVERAGE_POLARIZABILITY>
42.927663771212025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-(6-amino-4,5-dibromo-3-imino-3H-xanthen-9-yl)benzoate

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
4.440437278333333

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.067366722434105

> <JCHEM_POLAR_SURFACE_AREA>
85.4

> <JCHEM_REFRACTIVITY>
138.6053

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
th-9402 free base

> <JCHEM_VEBER_RULE>
0

$$$$