66571643
  -OEChem-07282217493D

 55 58  0     1  0  0  0  0  0999 V2000
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    7.5638    2.5214   -1.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -1.4716   -1.2317 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884   -1.7979    0.6438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338   -0.9662   -1.1800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4910    0.5095   -1.0911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8066   -0.2323   -2.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -2.1774    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   -1.6942    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006    1.0061   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -1.1635   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751   -2.4370    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -1.5942   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   -2.8250    1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4278    1.1146    1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8170    1.3646   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -2.1585    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4715    1.5817    1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8606    1.8319   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861   -0.9635    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6878    1.9403    1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484   -0.9531   -0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395    0.1328    1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639    0.1537   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551    1.2396    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172    1.2502   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7667    2.4048   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213   -1.6354   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191    1.1593   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675   -0.0508   -3.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8226   -0.4901   -2.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128   -2.3391   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -3.1251   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -0.7646    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984   -2.4400    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594   -0.1746   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -1.0521   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379   -3.2389    1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -1.5408    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -2.5088   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.8066   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -2.9404    2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -3.7996    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4841    0.8381    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9755    1.3127   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -2.9651   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092   -2.5521    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3370    1.6664    3.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8061    2.1162   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5000    2.3052    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942   -1.7997   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767    0.1364    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284    0.1427   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.0709    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744    4.1570    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 55  1  0  0  0  0
  2 27  2  0  0  0  0
  3  5  1  0  0  0  0
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  3 32  1  0  0  0  0
  4 13  1  0  0  0  0
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  5  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB16895

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC=C(CN2CCC(CN[C@@H]3C[C@H]3C3=CC=CC=C3)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m0/s1

> <INCHI_KEY>
LRULVYSBRWUVGR-FCHUYYIVSA-N

> <FORMULA>
C23H28N2O2

> <MOLECULAR_WEIGHT>
364.489

> <EXACT_MASS>
364.21507815

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9920249865030162

> <JCHEM_AVERAGE_POLARIZABILITY>
42.73214118233168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]methyl}benzoic acid

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
0.9302183148755006

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6390356094619283

> <JCHEM_PKA_STRONGEST_BASIC>
10.20070640228914

> <JCHEM_POLAR_SURFACE_AREA>
52.57000000000001

> <JCHEM_REFRACTIVITY>
108.60910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[(1E)-2-phenylethenyl]pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

$$$$