219095
  -OEChem-10061700243D

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    4.0303   -1.2350   -0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4073    3.6352    0.4856 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    1.3038    1.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    1.4355    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7993    3.2387   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    0.1985    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    1.2019   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382    0.2073    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -1.0918   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    2.4981    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419    3.9898   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3187   -1.0205    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2675   -1.9434   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8236   -0.8954   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1809   -1.1840    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954   -2.1140   -1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178   -2.4373   -2.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402   -0.6855    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453   -1.8429   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050   -1.4440    1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7399   -2.4021    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7919   -1.1606    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2968   -0.1420    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13534

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCC1=C(N=CC2=C1C1=C(N2)C=CC=C1OC1=CC=C(Cl)C=C1)C(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H21ClN2O4/c1-13(2)29-23(27)22-16(12-28-3)20-18(11-25-22)26-17-5-4-6-19(21(17)20)30-15-9-7-14(24)8-10-15/h4-11,13,26H,12H2,1-3H3

> <INCHI_KEY>
SLYDYLLJUXFULK-UHFFFAOYSA-N

> <FORMULA>
C23H21ClN2O4

> <MOLECULAR_WEIGHT>
424.88

> <EXACT_MASS>
424.1189849

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
44.076596074992956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl 5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.816032127

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.577843263212927

> <JCHEM_PKA_STRONGEST_BASIC>
2.428403690213776

> <JCHEM_POLAR_SURFACE_AREA>
73.44

> <JCHEM_REFRACTIVITY>
114.74870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gedocarnil

> <JCHEM_VEBER_RULE>
0

$$$$