3033767
  -OEChem-05212113513D

 58 60  0     0  0  0  0  0  0999 V2000
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   -4.6719    3.4602    1.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9972    0.7940   -0.4966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    0.0901   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554   -1.1273   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310    0.1932    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302   -1.3587   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    1.3214   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791   -2.3866   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237    0.2943   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672    0.1908    1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6610   -1.5385    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655    0.3899    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302    1.8062    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709    1.9095   -1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767    0.3929   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201    0.2896    1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -3.0045    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575   -2.9011   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0179    0.7061    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091    0.5861    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143    2.9519    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547    3.0549   -1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -4.1876    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280   -4.0841   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264    3.5762   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358   -4.7274   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216    1.9548   -1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3534    0.8669    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553   -2.2391   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446   -0.5269   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    0.2964   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635    0.1123    2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410   -0.7045    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7226   -1.6064    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -2.4608    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373    1.3207    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529    1.5098   -2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    0.4647   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    0.2871    2.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -2.5916    1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -2.4089   -2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202   -0.1763    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767    1.5709    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581    1.4873   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -0.3095   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427    3.5407   -2.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -4.6875    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685   -4.5045   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360    4.4686   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327   -5.6482    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401    1.8016   -1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6003    2.8779   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5451    2.1147   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5715   -0.0151    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839    2.9032    2.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15641

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3/b26-25+

> <INCHI_KEY>
ZQZFYGIXNQKOAV-OCEACIFDSA-N

> <FORMULA>
C26H29NO2

> <MOLECULAR_WEIGHT>
387.523

> <EXACT_MASS>
387.219829178

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.953862331608261

> <JCHEM_AVERAGE_POLARIZABILITY>
45.338194640349954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1E)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
5.467312349922966

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.094866145275432

> <JCHEM_PKA_STRONGEST_BASIC>
8.490900773800139

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
130.41170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zoptarelin doxorubicin

> <JCHEM_VEBER_RULE>
1

$$$$