547559
  -OEChem-10271711053D

 41 43  0     0  0  0  0  0  0999 V2000
    1.3965   -1.3115    1.4561 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597   -2.3702    1.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274    0.3473   -0.7410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393    1.4190    0.7801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277    1.3131   -1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843    2.5035   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874    0.7656   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611   -0.9930   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768    2.1363    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    0.0450    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -1.8751    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8874    1.8727   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -1.5185   -1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959    0.4353    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -3.2203    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    2.2513   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749   -2.8577   -1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9607    1.5310    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -3.7098   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464    2.2607    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173    0.9755    2.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307    1.6415   -2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    0.9123   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258    3.2231   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    3.0659   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    3.0542    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523    1.5214    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623    2.4573   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754   -0.9312   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977   -0.1046    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -3.8992    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    3.1051   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576   -3.2335   -2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9842    1.8229    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505   -4.7510   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743    3.2242    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0191    1.7539    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    2.4407   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7107    1.8162    2.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835    0.3129    2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406    0.3945    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00107

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2S(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2OS/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)21(20)17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3

> <INCHI_KEY>
KSHDHDWHIWBNHA-UHFFFAOYSA-N

> <FORMULA>
C17H20N2OS

> <MOLECULAR_WEIGHT>
300.418

> <EXACT_MASS>
300.129633962

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.512310668470576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[3-(dimethylamino)propyl]-10H-5lambda4-phenothiazin-5-one

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.556813509

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.096976959577985

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
90.32320000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[3-(dimethylamino)propyl]-5lambda4-phenothiazin-5-one

> <JCHEM_VEBER_RULE>
1

$$$$