3114
  -OEChem-10051719113D

 54 55  0     1  0  0  0  0  0999 V2000
    0.0194    0.9165    2.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177    0.5965   -0.3915 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156    0.8873   -1.2239 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    2.6073    1.6198 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    0.5447    0.2973 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0474    1.4753   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    1.8195   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    0.9050   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -0.1168   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -0.8673    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    0.3295   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    1.3392    1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261   -0.3798   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633    1.5924    1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    0.7543   -2.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218   -0.4931   -2.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342   -1.8597   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174   -1.0259    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121   -0.3878    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -3.1262   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -2.2924    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430   -0.5616    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058   -3.3426    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153    0.6973   -1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111   -0.0119   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755    1.4547   -1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223    2.4634   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959    2.5627   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    2.3380    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720    1.6150   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -1.0660   -1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577   -0.7432   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4005   -0.1996    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -1.1836    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051    1.6686    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273    1.0411    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    2.6208    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239    1.0005   -2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    0.1907   -3.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152    1.6741   -2.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055   -0.2511   -1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587   -0.1919   -3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633   -1.5773   -2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726   -1.7726   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199   -0.2742    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426   -0.8010    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023    3.2099    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    2.9552    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -3.9457   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -2.4597    2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149   -1.1219    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -4.3279    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304    1.1459   -2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447   -0.1342   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  2  0  0  0  0
  4 12  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
 10 17  2  0  0  0  0
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 13 32  1  0  0  0  0
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 14 35  1  0  0  0  0
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 17 20  1  0  0  0  0
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 19 22  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 22 25  2  0  0  0  0
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 25 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00280

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)

> <INCHI_KEY>
UVTNFZQICZKOEM-UHFFFAOYSA-N

> <FORMULA>
C21H29N3O

> <MOLECULAR_WEIGHT>
339.4745

> <EXACT_MASS>
339.231062565

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997188471320729

> <JCHEM_AVERAGE_POLARIZABILITY>
38.818754198814055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[bis(propan-2-yl)amino]-2-phenyl-2-(pyridin-2-yl)butanamide

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.4684364846666664

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.190354871132648

> <JCHEM_PKA_STRONGEST_BASIC>
10.419003409368996

> <JCHEM_POLAR_SURFACE_AREA>
59.220000000000006

> <JCHEM_REFRACTIVITY>
102.3002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$