3036172
  -OEChem-08071911183D

 51 53  0     0  0  0  0  0  0999 V2000
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    7.0210    1.1671   -1.0236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -1.2927    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042    0.0717    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -2.0227   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5770    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -2.2089    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221    1.0003    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309    0.7742    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    0.8210   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003   -2.2657   -1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855   -2.6471    1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889   -2.5954   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731    1.4687   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435    1.4219    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791    1.5041    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    1.2452    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091    1.2919   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -3.5085    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843   -3.4569   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456    2.3589   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160    2.3120    1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -3.9134    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669    2.7804   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6579    1.6068   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    1.5459    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880   -1.4485    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9607   -2.9813    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367    0.5769    2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623    0.6658   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992   -1.3319   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803   -2.7538   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -2.9186   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2599   -2.2463   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    1.1508   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3683   -3.8641    2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -3.7717   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968    2.7236   -2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003    2.6399    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6020    3.4734   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -4.5839    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149    0.6200   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997    2.3616   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3407    2.5204    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056    0.8295    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874    0.2440   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02714

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25NO/c1-2-23(19-9-5-3-6-10-19)24(20-11-7-4-8-12-20)21-13-15-22(16-14-21)26-18-17-25/h3-16H,2,17-18,25H2,1H3/b24-23-

> <INCHI_KEY>
MCJKBWHDNUSJLW-VHXPQNKSSA-N

> <FORMULA>
C24H25NO

> <MOLECULAR_WEIGHT>
343.4614

> <EXACT_MASS>
343.193614427

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.260844400704606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethan-1-amine

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
5.5355936246666655

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.279753334993265

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
118.36150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-didesmethyltamoxifen

> <JCHEM_VEBER_RULE>
1

$$$$