17676
  -OEChem-10051719293D

 58 61  0     0  0  0  0  0  0999 V2000
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    7.2964   -0.5289    1.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162    4.4589   -0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958   -1.7767   -0.0451 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -1.7523    0.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -0.1138   -0.6358 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -2.4193   -1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990   -1.7896    1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806   -1.7374   -1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671   -1.1089    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -2.4297    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216   -2.3096   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2873   -1.1011   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -0.8745   -1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0311   -1.1567    1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262    1.0357   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755   -0.5490   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203    1.6054    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629   -0.1364    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847    1.6820   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514   -1.3802   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758    2.7500    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493    2.8220   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1536   -0.5652    1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446    3.3547    0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3358   -1.7993   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861   -1.3942    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    3.4453   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665    2.8652   -2.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -3.4883   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504   -2.3356   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -1.2471    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -2.8175    1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717   -2.2762   -1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -0.7087   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -0.0386    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -1.2049    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -3.4932    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -1.9845    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486   -2.8634   -2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569   -2.8532   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937   -0.0567   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965   -1.6040   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -0.4889   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509   -0.8578   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940   -2.1906    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307   -0.6044    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    1.3447   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -1.7101   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717    3.1831    2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6033   -0.2563    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7581   -0.5932    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315    4.2376    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2156    1.8370   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023    3.4565   -2.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB01063

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3

> <INCHI_KEY>
WNTYBHLDCKXEOT-UHFFFAOYSA-N

> <FORMULA>
C23H29N3O2S

> <MOLECULAR_WEIGHT>
411.56

> <EXACT_MASS>
411.198047877

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8563849244487454

> <JCHEM_AVERAGE_POLARIZABILITY>
46.677076581019584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
2.6456206516666665

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.184498235944965

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.464546947541699

> <JCHEM_PKA_STRONGEST_BASIC>
7.775443052584321

> <JCHEM_POLAR_SURFACE_AREA>
47.02

> <JCHEM_REFRACTIVITY>
121.69669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$