9846537
  -OEChem-01172013353D

 56 58  0     1  0  0  0  0  0999 V2000
   -3.5552    2.1357    0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242   -0.4056   -3.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2834   -1.2260   -2.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7793   -0.8118    1.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   -0.2014    3.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857    0.1916   -0.8605 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344   -2.3967   -0.8178 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -3.1506    0.5288 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -1.6260    1.8086 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335   -4.6638   -0.7504 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666    2.9606    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    3.7334   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911    1.5343    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288    3.1482   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9439   -0.4993   -1.0144 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0691    0.5169    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830   -0.8098    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218    1.2284   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    2.1894   -1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492    3.5593    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336    2.0526   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -1.8025   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -1.1313   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    1.6416   -1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320    3.0116    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283   -0.0935   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985    1.4696   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977   -1.8729    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197   -1.6073    1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -0.7426   -2.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -3.3375   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018   -0.8014    2.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632   -2.1930    1.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911    2.9675    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291    3.4872    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363    4.7723    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206    3.7944   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498    0.1525   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    0.7765    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737    2.0088   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752    1.8698   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729    4.3028    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8851   -2.3143   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1840   -2.4858   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    0.9232   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804    3.3403    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513   -0.3108   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416   -0.3064   -1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -2.4351    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -0.9197    2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   -2.8111    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -2.0780    2.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3381   -5.4057   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -4.8553   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3728   -0.2824    2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB05616

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=CC=C(CCC3=CC=C(C=C3)C(=O)NC(CC(=C)C(O)=O)C(O)=O)C=C2C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23N5O5/c1-12(21(30)31)10-18(22(32)33)26-20(29)15-7-4-13(5-8-15)2-3-14-6-9-17-16(11-14)19(24)28-23(25)27-17/h4-9,11,18H,1-3,10H2,(H,26,29)(H,30,31)(H,32,33)(H4,24,25,27,28)

> <INCHI_KEY>
NAWXUBYGYWOOIX-UHFFFAOYSA-N

> <FORMULA>
C23H23N5O5

> <MOLECULAR_WEIGHT>
449.467

> <EXACT_MASS>
449.169918861

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2705200547616455

> <JCHEM_AVERAGE_POLARIZABILITY>
46.73320045920586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]phenyl}formamido)-4-methylidenepentanedioic acid

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
0.41253703878948844

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7899414367228945

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3437736057241234

> <JCHEM_PKA_STRONGEST_BASIC>
7.427414251576034

> <JCHEM_POLAR_SURFACE_AREA>
181.51999999999998

> <JCHEM_REFRACTIVITY>
122.52089999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motesanib

> <JCHEM_VEBER_RULE>
0

$$$$