62867
  -OEChem-10051719393D

 65 68  0     0  0  0  0  0  0999 V2000
    4.6452    0.8153   -1.3277 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    3.2747   -0.1107 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8995   -0.2439   -1.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    4.4959   -0.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    2.2325   -0.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692   -2.2963    0.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739   -0.8003   -0.3549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    3.6994    1.5642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7124   -1.8796   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948   -2.9992   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823   -0.7358    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7334   -3.4349    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -1.2465    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8073   -1.3806   -1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361   -2.7374    1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735   -1.8099    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9101   -0.6655   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -1.6608   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676    0.5911   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333   -1.4171   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    1.4336   -0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -0.7735   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215    1.2018   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216    2.5755   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535   -2.6783    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    2.8144   -1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    3.3821   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8756   -1.3862   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -3.2804    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576   -2.6352    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    4.9387    1.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088    2.6061    2.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1784   -2.2981    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016   -2.6600   -1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5378   -3.8639   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338    0.0231    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778   -0.2391   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569   -4.1925   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -3.9122    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -1.6157    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -0.3939    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2589   -2.2256   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3976   -0.7267   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090   -2.8390    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039   -3.7333    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -0.8342    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   -2.1885    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3824   -1.3313    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5335    0.2206    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040   -2.6483   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -1.2739   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5949    0.2067   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    0.6148    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -3.2617    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179    3.4640   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    4.4526   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987   -0.8952   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   -4.2571    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9248   -3.1002    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    4.7892    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484    5.2206    2.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355    5.7697    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    1.7237    2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213    2.9280    3.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    2.3425    2.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 52  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  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
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 28  2  0  0  0  0
 23 24  2  0  0  0  0
 23 53  1  0  0  0  0
 24 27  1  0  0  0  0
 25 29  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  2  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  2  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01621

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3

> <INCHI_KEY>
JOMHSQGEWSNUKU-UHFFFAOYSA-N

> <FORMULA>
C24H33N3O3S2

> <MOLECULAR_WEIGHT>
475.667

> <EXACT_MASS>
475.196333317

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9863077164374837

> <JCHEM_AVERAGE_POLARIZABILITY>
53.30208664380321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl}-N,N-dimethyl-10H-phenothiazine-2-sulfonamide

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
3.1296137433333326

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.086569164709193

> <JCHEM_PKA_STRONGEST_BASIC>
8.857536507071535

> <JCHEM_POLAR_SURFACE_AREA>
64.09

> <JCHEM_REFRACTIVITY>
134.1231

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$