60848
  -OEChem-10051722433D

 53 56  0     0  0  0  0  0  0999 V2000
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    6.5627    1.7659   -1.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284   -0.6822   -0.0351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -1.7271    0.7572 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.0368    1.3103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494   -0.9389   -1.4423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594    1.7654    0.9259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336   -2.1410    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6159    0.1273   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404   -2.5050    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470   -0.2777    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0562   -0.2057   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   -2.3751    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -1.5358    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700    1.0148   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583   -1.1093   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093   -0.3142   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821   -0.2851    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7906    1.4804   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6237    0.3855   -1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    0.4114    1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9324   -0.4544   -1.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4910    0.7378   -1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0871    3.1615    1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    1.0866   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8223    1.0980    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    3.6929    2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6120    2.4616   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7777    1.2061   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   -0.0613   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3726    0.2761    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -0.0212    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -1.3396   -1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391   -1.1931    2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2337    2.4113   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390    1.2899    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149    0.3813   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426    0.4203    2.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4389   -1.0709   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4447    1.0802   -1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903    3.7292    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6190    1.6257    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914    3.1651    3.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2223    2.9441   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12264

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNC1=CC=CN=C1N1CCN(CC1)C(=O)C1=CC2=CC(OC)=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19/h4-8,13-14,22,24H,3,9-12H2,1-2H3

> <INCHI_KEY>
UCPOMLWZWRTIAA-UHFFFAOYSA-N

> <FORMULA>
C21H25N5O2

> <MOLECULAR_WEIGHT>
379.464

> <EXACT_MASS>
379.200825065

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.797816031888274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-2-[4-(5-methoxy-1H-indole-2-carbonyl)piperazin-1-yl]pyridin-3-amine

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.0769410656666674

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.503905547716638

> <JCHEM_PKA_STRONGEST_BASIC>
6.884168909560549

> <JCHEM_POLAR_SURFACE_AREA>
73.49000000000001

> <JCHEM_REFRACTIVITY>
112.00460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atevirdine

> <JCHEM_VEBER_RULE>
0

$$$$