447488
  -OEChem-10051719413D

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    6.8534   -1.3197   -0.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070    0.9380   -0.0991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558    0.4294    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6466    0.1162   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0165    1.3321   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1448    2.4843   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -0.7212   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626   -0.3267   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552   -1.2380    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -0.8515    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318   -2.0275    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -0.7429   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078    0.5267    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561   -1.6020   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889   -2.5450    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261   -2.9395    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741   -0.9241   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516    1.6285    0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9302    0.1690   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246    1.4248    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603   -0.0607   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB01771

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=[NH2+])C1=C(Cl)C=C2NC(=CC2=C1)C1=CC=CC(OC2CCCC2)=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20ClN3O2/c21-15-10-16-11(8-14(15)20(22)23)9-17(24-16)13-6-3-7-18(19(13)25)26-12-4-1-2-5-12/h3,6-10,12,24-25H,1-2,4-5H2,(H3,22,23)

> <INCHI_KEY>
QXAURVOBXQBPAP-UHFFFAOYSA-N

> <FORMULA>
C20H20ClN3O2

> <MOLECULAR_WEIGHT>
369.845

> <EXACT_MASS>
369.124404606

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9971409093438199

> <JCHEM_AVERAGE_POLARIZABILITY>
40.25432211012153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-[amino(iminiumyl)methyl]-6-chloro-1H-indol-2-yl}-6-(cyclopentyloxy)benzen-1-olate

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
3.5891561001243066

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.757121531255663

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.490081797002716

> <JCHEM_PKA_STRONGEST_BASIC>
10.142514401915756

> <JCHEM_POLAR_SURFACE_AREA>
99.69000000000001

> <JCHEM_REFRACTIVITY>
124.84309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$