3468
  -OEChem-10051719143D

 58 60  0     0  0  0  0  0  0999 V2000
   -4.9861    2.6950   -0.0231 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744    2.7144    0.0243 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -5.4284    0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.0270   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    0.7286   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    0.7336    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -1.3164   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    1.0434   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866    1.0493    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    1.0415    1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    1.0504   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -2.0511   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622   -2.0450    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425    2.0297   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    2.0443    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094   -4.1444    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217    1.7016   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    1.7122    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334    1.6997    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256    1.7133   -1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724   -3.3910   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876   -3.3849    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9388    2.4786    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333    3.5930   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9279    2.5031   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    3.6125    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -6.2019    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519   -6.2081   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4145    0.7931    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    0.7914    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    0.7997   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174   -1.5567   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -1.5464    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747    1.9331   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    1.9444    2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844    1.9513    2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    1.9678   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -3.8965   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -3.8858    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957    1.4201    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9483    2.7794    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704    3.0679    1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6756    3.0311   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6573    3.0924   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9890    1.4453   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    4.2388    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6627    3.0508    1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1246    4.2942    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8473   -5.9626   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0299   -7.2788   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB00406

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1

> <INCHI_KEY>
LGLFFNDHMLKUMI-UHFFFAOYSA-N

> <FORMULA>
C25H30N3

> <MOLECULAR_WEIGHT>
372.5258

> <EXACT_MASS>
372.243972975

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.008294333246166

> <JCHEM_AVERAGE_POLARIZABILITY>
45.603551563258975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.3955111288615885

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
4.826430924312215

> <JCHEM_POLAR_SURFACE_AREA>
9.49

> <JCHEM_REFRACTIVITY>
146.00389999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$