9979639
  -OEChem-10271711063D

 57 60  0     1  0  0  0  0  0999 V2000
    2.2952    1.9769    0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    4.6844    0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -4.5724    1.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333    0.5901    0.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -0.2624   -1.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422   -2.6602   -0.2260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    2.7873    0.7188 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190   -0.4348   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809   -0.9719    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048   -1.5122   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -2.3619    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    0.8727   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963    3.9945    0.0573 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5183    2.8428   -0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    3.5366    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -1.3498   -1.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460   -0.4010    1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -3.2122    1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174    1.0512   -1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864   -0.0452   -2.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -1.2384    2.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    2.7207    1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -2.6230    2.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860    1.9007    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -0.0814   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -0.5066   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -0.3385    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676   -1.1890   -2.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833   -1.0209   -0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286   -1.4460   -2.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -0.7304   -2.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014   -3.5967   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    4.7050   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    3.2649   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    2.2869   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368    4.4407    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    2.9556    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -2.2033   -2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480    0.6733    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9914    2.0483   -1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744    0.1146   -3.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    1.8478    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    3.7256    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994    2.2501    2.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -0.8011    3.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -3.2451    3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448    1.8364    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346    2.3855    0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    4.9995   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283   -4.9682    2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3986   -0.0207    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252   -1.5493   -3.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6426   -1.2228   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4795   -1.9780   -2.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -0.4453   -2.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744   -0.2430   -3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -1.8230   -2.6582 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
  2 49  1  0  0  0  0
  3 18  1  0  0  0  0
  3 50  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 31  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
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 13 33  1  0  0  0  0
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 14 35  1  0  0  0  0
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 16 20  2  0  0  0  0
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 21 23  1  0  0  0  0
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 28 30  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00115

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=C(N2)C(O)=CC=C1

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

> <INCHI_KEY>
GPPVNZVFGNMPNR-UHFFFAOYSA-N

> <FORMULA>
C24H26N2O5

> <MOLECULAR_WEIGHT>
422.4736

> <EXACT_MASS>
422.184171952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.01173559725855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-1-ol

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.8453399534547703

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.074918846090629

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.691079097231635

> <JCHEM_PKA_STRONGEST_BASIC>
8.689794601609917

> <JCHEM_POLAR_SURFACE_AREA>
95.97

> <JCHEM_REFRACTIVITY>
117.61860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$