5002
  -OEChem-10051719323D

 52 55  0     0  0  0  0  0  0999 V2000
    4.0306    0.6729    1.5993 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3585   -0.2356   -0.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0967    0.2584   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.1445    0.7124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -0.1886    0.6495 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -1.3470    0.3851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339   -0.9172   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518    1.3109    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885   -1.3490    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.9290    1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1461    0.5255    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900   -0.2176    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042   -0.6547    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761    1.0835   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    1.5939    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699    1.8319   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952   -1.5149    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -0.7446    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175    2.8555    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3026   -1.2977   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407    3.0823   -1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    3.5950   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090   -2.5890   -0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767   -1.0475    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6224   -0.7843   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323   -2.8825   -1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9658   -2.1130   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416   -1.8254   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960   -0.5825   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071    1.7471   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026    2.0854    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -1.8366    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -2.0903   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    1.8158    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412    0.6163    2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0620    0.9171   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844    1.3348    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2361   -1.0196    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7632   -1.4789   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583    1.4490   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326    3.2748    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9385   -2.1174   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4373   -1.6608    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    3.6575   -2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    4.5700   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -3.2138   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988   -0.4533    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3744   -1.5775   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4935   -0.3620   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544   -3.7164   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966   -2.3410   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2310   -0.1192    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 25  1  0  0  0  0
  3 52  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 14  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
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 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  2  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 25  1  0  0  0  0
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 21 22  2  0  0  0  0
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 23 26  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  1  0  0  0  0
 24 47  1  0  0  0  0
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 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01224

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2

> <INCHI_KEY>
URKOMYMAXPYINW-UHFFFAOYSA-N

> <FORMULA>
C21H25N3O2S

> <MOLECULAR_WEIGHT>
383.507

> <EXACT_MASS>
383.166747749

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5371783435582596

> <JCHEM_AVERAGE_POLARIZABILITY>
42.77504087282555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.8079425159999998

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121227695042846

> <JCHEM_PKA_STRONGEST_BASIC>
7.064644315947066

> <JCHEM_POLAR_SURFACE_AREA>
48.300000000000004

> <JCHEM_REFRACTIVITY>
114.08540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$