132203
  -OEChem-09191911423D

 53 56  0     0  0  0  0  0  0999 V2000
    3.7218    0.9429    1.6491 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6044   -0.3935   -0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3616    0.0121   -0.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0863   -2.0926   -0.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180    0.1434    0.7034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -0.0910    0.6819 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -1.1870    0.4762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -0.9210   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    1.3423    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -1.2862    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113    1.0277    1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261    0.4608    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -0.0844    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3425   -0.7514    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763    1.2219   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    1.7914    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    1.9148   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -1.3180    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -0.4945    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    3.0556   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5104   -1.4880   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868    3.1685   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -2.4070   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    3.7396   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4443   -0.7608    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822   -2.6642   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8408   -1.0390   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815   -1.8422   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -0.6141   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -1.8502   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536    2.1197    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271    1.7520   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -1.7479    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288   -2.0319   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    1.9376    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.7429    2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    0.8229   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998    1.2723    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4738   -1.0885    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651   -1.5822   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362    1.4858   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462    3.5200    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1101   -2.3154   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6478   -1.8192    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    3.7005   -2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -3.0720   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649    4.7172   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2308   -0.1174    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356   -3.5124   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5578   -1.8650   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7127   -0.6513   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2111    0.2768   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426   -1.4246   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02794

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCOCCN1CCN(CC1)C1=NC2=C(SC3=CC=CC=C13)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O3S/c25-12-14-27-13-11-23-7-9-24(10-8-23)21-17-3-1-2-4-19(17)28-20-15-16(26)5-6-18(20)22-21/h1-6,15,25-26H,7-14H2

> <INCHI_KEY>
VEGVCHRFYPFJFO-UHFFFAOYSA-N

> <FORMULA>
C21H25N3O3S

> <MOLECULAR_WEIGHT>
399.51

> <EXACT_MASS>
399.161662851

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.82227118614361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.327363564350934

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.121227789545097

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.476061185867097

> <JCHEM_PKA_STRONGEST_BASIC>
7.059419883227086

> <JCHEM_POLAR_SURFACE_AREA>
68.53

> <JCHEM_REFRACTIVITY>
116.06629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene

> <JCHEM_VEBER_RULE>
0

$$$$