4572774
  -OEChem-10271711063D

 57 60  0     1  0  0  0  0  0999 V2000
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   -4.1769    3.3249    1.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023    2.3659   -0.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203   -0.3040   -1.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716   -1.5485    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689   -3.5802    0.1981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622    3.1192    0.5427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400   -1.4474   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853   -1.5164    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587   -2.7502   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485   -2.8595    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395   -0.3930   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110    2.6263    1.1594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4330    1.5905    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144    3.6551    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422   -3.0539   -1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756   -0.5569    1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3264   -0.6809   -1.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684   -3.2934    2.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -1.9925   -2.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    4.0983   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433   -0.9754    2.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592   -2.3241    2.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    3.5176   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    1.3880   -0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    0.0504   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816    1.7387   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -0.9363   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358    0.7521    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405   -0.5856   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   -0.3390   -2.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772    2.1257    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -4.5843    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359    2.0787   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529    0.8948    0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183    4.5285    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3563    4.0132   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954   -4.0752   -1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095    0.4978    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673    0.1192   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -4.3437    2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572    2.2760   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146   -2.1950   -3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    4.3869   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    4.9983    0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -0.2384    3.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -2.6284    3.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215    4.2599   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    3.2800    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865    2.6667    1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641    2.7696   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606   -1.9793   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1297   -0.6525   -3.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1752   -1.1284    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00116

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OCCNCC(O)COC2=CC=CC3=C2C2=CC=CC=C2N3)C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O5/c1-29-23-13-16(27)9-10-21(23)30-12-11-25-14-17(28)15-31-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,17,25-28H,11-12,14-15H2,1H3

> <INCHI_KEY>
ZCJHEORDHXCJNB-UHFFFAOYSA-N

> <FORMULA>
C24H26N2O5

> <MOLECULAR_WEIGHT>
422.4736

> <EXACT_MASS>
422.184171952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.06986947244105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)-3-methoxyphenol

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.8772461126137174

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.030464804543595

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949963114609648

> <JCHEM_PKA_STRONGEST_BASIC>
8.72742705620115

> <JCHEM_POLAR_SURFACE_AREA>
95.97

> <JCHEM_REFRACTIVITY>
117.61860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)-3-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$