9802264
  -OEChem-06132013263D

 51 54  0     0  0  0  0  0  0999 V2000
    4.3254    3.3121    1.2731 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7884    3.8389   -1.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882    0.5179   -0.8692 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    0.6533    0.9993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    1.6659    1.6403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -0.4052    2.4711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505    1.6478    2.7106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955    0.4416    3.2363 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -1.6352    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918   -0.1306    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -0.0654   -1.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7366   -2.2069    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940   -0.2091   -1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073    1.8504   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7041   -3.7340    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    1.9091    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789    0.8287   -1.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   -1.3775   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026   -0.4739   -1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    0.6957   -1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168   -1.5106   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787   -4.3091    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082   -0.6124   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442    2.9073   -1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297   -0.2119    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559   -1.1627   -1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907   -0.3610    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7169   -1.3119   -1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919    0.3596    1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2344   -0.9111   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -1.9116    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322   -2.1157   -0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -1.0166   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841    0.5792   -2.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -1.8098    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4673   -1.8844   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501   -4.1388   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982   -4.0603    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    1.7408   -2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -2.2046   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112    1.5127   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -2.4306   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4514   -3.9491    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8001   -4.0284    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319   -5.4018    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439    2.8230   -2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720   -1.4813   -2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8118   -0.0546    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3739   -1.7401   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2941   -1.0274    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    2.4972    3.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 24  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  2  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  2  0  0  0  0
  6  8  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 22  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 30  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00009

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C(=O)C1=C(Cl)N=C(CCCC)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,25,26,27,28)

> <INCHI_KEY>
FQZSMTSTFMNWQF-UHFFFAOYSA-N

> <FORMULA>
C22H21ClN6O

> <MOLECULAR_WEIGHT>
420.895

> <EXACT_MASS>
420.146537031

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9982264558746059

> <JCHEM_AVERAGE_POLARIZABILITY>
44.282863894618714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-butyl-4-chloro-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carbaldehyde

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.687038407562606

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.235843943644335

> <JCHEM_PKA_STRONGEST_BASIC>
2.8277567849765455

> <JCHEM_POLAR_SURFACE_AREA>
89.35000000000001

> <JCHEM_REFRACTIVITY>
131.61770000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$