9547909
  -OEChem-10051720583D

 61 65  0     1  0  0  0  0  0999 V2000
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    6.4311   -0.6193    0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8498   -2.2409   -1.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -0.6501   -0.3374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574   -1.2438    1.4113 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916    3.7240   -0.2817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975   -3.7334    2.0655 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8150   -0.5609   -1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6087    0.2656    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    0.6626   -1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5271   -3.6119    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833   -2.4627    2.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336    0.0702   -3.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0965    4.7618    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590    4.6490    1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9502    1.8567   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2576   -2.1238   -1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531    0.8722    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272   -0.3096    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07216

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C2CCN(CC2)S(C)(=O)=O)C2=C(C=C(Cl)C=C2)C(=CC2=C1N=CC=C2)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3/t23-/m0/s1

> <INCHI_KEY>
ZMGCFGGMTCMSDP-QHCPKHFHSA-N

> <FORMULA>
C24H29ClN4O2S

> <MOLECULAR_WEIGHT>
473.031

> <EXACT_MASS>
472.169974589

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9945760364706429

> <JCHEM_AVERAGE_POLARIZABILITY>
50.167048128135036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-13-chloro-2-(1-methanesulfonylpiperidin-4-yl)-10-(piperazin-1-yl)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
1.8205063249999993

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.230601454795773

> <JCHEM_POLAR_SURFACE_AREA>
65.54

> <JCHEM_REFRACTIVITY>
129.91179999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$