10296883
  -OEChem-12181916533D

 55 60  0     0  0  0  0  0  0999 V2000
    0.9878    2.3003   -3.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939   -0.6953   -2.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273    0.0607   -0.1436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3939   -1.6646   -0.3557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754    0.5258   -0.6631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568    1.8471    0.9694 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182    0.8790   -3.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274   -1.4318    2.2564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505   -1.3412   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3480    0.3557    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200   -1.8726   -1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5728   -0.2314   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    0.8361    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5912   -2.2250   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    1.2952   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    0.9149   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417    0.0357   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335    2.3513    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -0.7816    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583    2.5961    1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162   -2.1037    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625    1.4702   -2.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    0.0015   -2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -2.4868    1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809   -0.3978    1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    3.1409    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697    3.6451    2.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -3.0123   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -3.7383    2.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366    4.1828    1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623    4.4349    2.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -4.2678    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734   -4.6231    1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051   -1.9429    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -1.4614   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5064    1.4375    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594   -0.0533    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4471   -0.0739    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4605   -2.1018   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4713   -3.3019   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8162   -1.7535   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982    0.5175    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655    1.0661   -3.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    2.9680    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -1.4226    3.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763    3.8631    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12369

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CC1)C1=NC(C2=C(C(=O)NC2=O)C2=CNC3=C2C=CC=C3)=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)

> <INCHI_KEY>
OAVGBZOFDPFGPJ-UHFFFAOYSA-N

> <FORMULA>
C25H22N6O2

> <MOLECULAR_WEIGHT>
438.4812

> <EXACT_MASS>
438.180423978

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7143246561415311

> <JCHEM_AVERAGE_POLARIZABILITY>
46.82428044010417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.2706511663333337

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.992333012170938

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.655961276676669

> <JCHEM_PKA_STRONGEST_BASIC>
7.402735707359718

> <JCHEM_POLAR_SURFACE_AREA>
94.21999999999998

> <JCHEM_REFRACTIVITY>
126.13730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

$$$$