4748
  -OEChem-10051719243D

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   -8.8792   -0.1118   -1.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932   -0.4739    0.6765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185    0.3041   -0.2514 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    0.2112    0.6447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -0.7072    1.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8808    0.7002   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1215    0.5355   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113   -0.3144    1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352   -0.1352    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5012    0.1463   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -0.0114    1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7551    0.0222   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -0.9333    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041    1.5496    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034   -0.8295   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705    1.8993   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063   -2.2155    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452    2.5817    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823   -1.9665   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    3.2268   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -3.3415   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    3.8985    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2742   -3.2174   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943    4.2219   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0479    0.1176    2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   -1.6238    2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9654    1.6195    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9670   -1.0023    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446   -1.7884    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651   -0.2904   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478    1.4513   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259    0.5396    2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -1.2089    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -0.9762   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    0.7390    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4146   -0.7224   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6170    1.0192   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -0.8985    2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    0.8016    2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9000    0.9095    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7585   -0.8674    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -2.3793    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    2.4223    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -1.8889   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8188   -4.0810   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00850

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2

> <INCHI_KEY>
RGCVKNLCSQQDEP-UHFFFAOYSA-N

> <FORMULA>
C21H26ClN3OS

> <MOLECULAR_WEIGHT>
403.969

> <EXACT_MASS>
403.148510866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8661390376183031

> <JCHEM_AVERAGE_POLARIZABILITY>
44.77499971815116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethan-1-ol

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.6920178093333327

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593097818112456

> <JCHEM_PKA_STRONGEST_BASIC>
7.810901034601559

> <JCHEM_POLAR_SURFACE_AREA>
29.950000000000003

> <JCHEM_REFRACTIVITY>
116.09870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$