10180
  -OEChem-10051720453D

 48 50  0     0  0  0  0  0  0999 V2000
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   -0.4834   -1.6051    0.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249   -0.5506   -0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    0.0125   -0.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -0.8883   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7549    0.3646   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356    0.9730   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    0.6453    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8525   -1.7559   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    0.4039    0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    1.6591   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663    2.9913   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -0.7850    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385    2.2988   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849   -1.2578    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132    3.3093   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734   -0.3822    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581   -2.7618   -1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8752    0.8156    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295    4.1397   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -2.6460    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1736   -0.9136    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032   -3.1586    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3876   -2.2916    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040   -1.4000    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -1.5588   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    0.8574   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    1.0527    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216   -0.9659   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027   -1.5151   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973   -2.2286    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8732    1.3448    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2519    0.0115    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    2.6093   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    4.3383   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276   -3.2856   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628   -2.2940   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339   -3.5320   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5696    0.0330    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073    1.0964   -0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0811    1.6895    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188    4.0363   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930    4.2149    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155    5.0988   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801   -3.3511    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0424   -0.2581    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630   -4.2325    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3992   -2.6844   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
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  7  8  2  0  0  0  0
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  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
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 21 23  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04967

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCNC1=C2C(=O)C3=CC=CC=C3SC2=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3

> <INCHI_KEY>
FBQPGGIHOFZRGH-UHFFFAOYSA-N

> <FORMULA>
C20H24N2OS

> <MOLECULAR_WEIGHT>
340.482

> <EXACT_MASS>
340.16093409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9947510415712328

> <JCHEM_AVERAGE_POLARIZABILITY>
39.60037771660034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[2-(diethylamino)ethyl]amino}-4-methyl-9H-thioxanthen-9-one

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
5.0165624493333345

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.841315559332447

> <JCHEM_PKA_STRONGEST_BASIC>
9.27728489708154

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
106.01090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$