182523
  -OEChem-10271711063D

 57 60  0     1  0  0  0  0  0999 V2000
    2.0683    2.0381   -0.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    4.7937   -0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -2.6107   -1.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    0.5249    0.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -0.6727   -1.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722   -2.5263    0.5988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694    2.7494    0.2276 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290   -0.3430    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -0.7236    1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154   -1.4888   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244   -2.0909    1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    0.8744   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    3.9365   -0.5363 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3073    2.6769   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946    3.6509    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649   -1.4800   -1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190   -0.0283    2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    0.8990   -1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -2.7999    2.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205   -0.2621   -1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    2.8139    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -0.7236    3.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995   -2.0890    3.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739    1.8393    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -0.3665   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -0.9642   -1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630   -0.6742    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -1.8697   -1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5611   -1.5797   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053   -2.1773   -1.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286   -1.3265   -2.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990   -3.4799    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354    4.4740   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695    2.9777   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545    1.9885   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    4.6182    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    3.2615    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586    1.0354    1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    1.8280   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684   -3.8635    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537   -0.2079   -2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201    1.7945    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941    3.8255    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    2.5545    2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -0.1901    3.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -2.6107    4.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822    1.8798    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    2.1150   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    4.9955   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370   -2.3838   -2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5626   -0.2228    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266   -2.3725   -2.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6150   -1.8208   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2721   -2.8827   -2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074   -0.9736   -2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257   -1.0476   -3.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997   -2.4115   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
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  3 16  1  0  0  0  0
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 31 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00119

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC=C1OCCNCC(O)COC1=C2C(NC3=CC=CC=C23)=C(O)C=C1

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

> <INCHI_KEY>
UQJJKVKQRTUYJW-UHFFFAOYSA-N

> <FORMULA>
C24H26N2O5

> <MOLECULAR_WEIGHT>
422.4736

> <EXACT_MASS>
422.184171952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.080289319904466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-1-ol

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.7002671789378816

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.073588766880977

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.272379251133806

> <JCHEM_PKA_STRONGEST_BASIC>
8.589856956214057

> <JCHEM_POLAR_SURFACE_AREA>
95.97

> <JCHEM_REFRACTIVITY>
117.61860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$