3D structure for 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE (DB08569)

16122642
  -OEChem-10051721233D

49 52  0     1  0  0  0  0  0999 V2000
   -3.3143   -4.4217    2.2691 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342    2.8954   -0.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837    2.7629   -1.9418 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   -2.9750   -0.7916 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809   -2.0331   -0.4852 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    3.8883    1.7148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075    1.7115   -0.9917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3642    0.3914   -1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1769    1.6373   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062   -0.7862   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -1.2488   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    0.8861    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565   -0.9379   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -0.3950   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    1.9040    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707   -2.5578   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379    2.8786    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    1.2436    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026    1.8898   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674    0.3507    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -1.5900   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9814   -1.0412    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    2.9107    1.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -3.4562   -1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132    3.8467    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633   -2.6778    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442   -2.1290    1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353   -2.9474    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901    2.0001   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4506    0.5338   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0277    0.1337   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    0.8658   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674    1.3716   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -0.7027   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317    2.5324   -2.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    3.6375   -1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    2.2608    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054    1.1515   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027    0.6435    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163   -1.3913   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8462   -0.4081    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066   -3.8945   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544    2.9789    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848   -3.5527   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845   -4.4600   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -3.0635   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    4.6421    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944   -3.3053   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4330   -2.3249    2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 42  1  0  0  0  0
  5 13  2  0  0  0  0
  6 23  2  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  2  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 26  1  0  0  0  0
 21 40  1  0  0  0  0
 22 27  2  0  0  0  0
 22 41  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08569

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](N)(COC1=CN=CC(=C1)C1=CC2=C(NN=C2C)C=C1)CC1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21BrN4O/c1-14-21-10-16(4-7-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-2-5-18(23)6-3-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/t19-/m0/s1

> <INCHI_KEY>
VLPMRZSKJUTRBQ-IBGZPJMESA-N

> <FORMULA>
C22H21BrN4O

> <MOLECULAR_WEIGHT>
437.332

> <EXACT_MASS>
436.089873961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9971918412818997

> <JCHEM_AVERAGE_POLARIZABILITY>
44.09271352895492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(4-bromophenyl)-3-{[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy}propan-2-amine

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.744229735666666

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.173014456118514

> <JCHEM_PKA_STRONGEST_BASIC>
9.279285991874636

> <JCHEM_POLAR_SURFACE_AREA>
76.82

> <JCHEM_REFRACTIVITY>
114.71750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE (DB08569)

Structure for 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE (DB08569)