118059983
  -OEChem-02152317153D

 55 59  0     1  0  0  0  0  0999 V2000
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    5.8354    3.2072    0.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -2.4921    1.2833 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9550   -0.1127    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2954    0.2606    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -2.8462    2.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936   -3.6522    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    1.5617   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422    0.5690    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    2.0400   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725    2.3881   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -3.8067   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    1.0045   -1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344    0.5847    1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423    1.4905   -0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654    3.1045    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3633    1.4555   -1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8409    1.0358    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449   -4.8758   -1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554    1.4712   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   -5.5043   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569    0.3614   -1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    4.0577    1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -5.7454   -1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6179    1.9412   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -2.2857    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0989   -0.4206    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -3.0734    2.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -2.0094    3.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874   -3.7200    3.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    3.4092   -0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -3.1222   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    0.9967   -1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6443    1.7849   -2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5204    1.0412    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -5.0306   -2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819   -6.1530    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255    0.3149   -2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811    0.4515   -2.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777   -0.5838   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277    3.5450    2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170    4.8141    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0774   -6.5852   -1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17543

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(N1C=C(C2=C1C=C(C=N2)C1=C(C)ON=C1C)C1=CC=C(C=C1)C(O)=O)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)

> <INCHI_KEY>
AMSUHYUVOVCWTP-UHFFFAOYSA-N

> <FORMULA>
C26H22N4O3

> <MOLECULAR_WEIGHT>
438.487

> <EXACT_MASS>
438.169190584

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.991841363655577

> <JCHEM_AVERAGE_POLARIZABILITY>
47.70387065699135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[1-(pyridin-2-yl)ethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
3.0540787247662666

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.015803282437543

> <JCHEM_PKA_STRONGEST_BASIC>
4.875624654221272

> <JCHEM_POLAR_SURFACE_AREA>
94.04

> <JCHEM_REFRACTIVITY>
124.6515

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-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

$$$$