4181439
  -OEChem-10271711063D

 57 60  0     1  0  0  0  0  0999 V2000
    2.0751   -1.2889   -0.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895   -4.0462    1.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079   -1.8987   -1.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    0.5889   -1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0245    0.2603    0.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    3.3344    0.2129 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179   -3.1084    0.5306 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435    1.1287   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    1.3985    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397    2.3558   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537    2.7826    1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -0.0501   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053   -3.1190    1.1940 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0557   -2.1967    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255   -3.9164    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874    2.4654   -1.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902    0.5898    1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    0.0434   -1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298    3.4010    2.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    1.2837   -2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -3.8741   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    1.1936    2.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672    2.5787    2.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169   -3.0124   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -0.7469   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    0.4986   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210   -0.8268   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704    1.6640   -0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509    0.3386   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757    1.5841   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    0.5945   -2.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   -2.5371    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962    4.3253    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -2.7810   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967   -1.6671    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -4.7700    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -4.3399   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    3.4312   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991   -0.4907    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -0.8533   -2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    4.4799    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -2.2839   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762    1.3351   -2.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -4.2306   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098   -4.7453    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677    0.5731    3.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189    3.0281    3.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160   -3.5989   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339   -2.7039    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1163   -3.5302    2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -1.7787   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270    2.6375   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3781    1.1606    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00117

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O5/c1-29-21-10-9-16(27)13-23(21)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>
PVUVZUBTCLBJMT-UHFFFAOYSA-N

> <FORMULA>
C24H26N2O5

> <MOLECULAR_WEIGHT>
422.4736

> <EXACT_MASS>
422.184171952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.06922700564992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.8886312193633774

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.030461345973233

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.955071016042934

> <JCHEM_PKA_STRONGEST_BASIC>
8.701452918001957

> <JCHEM_POLAR_SURFACE_AREA>
95.97

> <JCHEM_REFRACTIVITY>
117.61860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$