10026520
  -OEChem-02042013133D

 55 58  0     1  0  0  0  0  0999 V2000
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    4.0639   -2.4780    2.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    1.5174   -0.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910    1.6558   -0.1185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2051   -1.2117    0.3713 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    2.3038    0.7101 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807    1.9500    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409    0.5386   -0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236    2.5773    0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    1.1342   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    0.9530    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656    0.5997   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130    1.4449    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163    0.0371   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7075    0.4222   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4702    0.9368   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    0.2029   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932   -1.3410   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8801   -0.9475    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0093    1.1240    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476   -1.8525   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9576   -0.0328    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238   -0.9349    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    0.2641   -1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -2.0709   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714   -0.8720   -2.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560   -2.0393   -1.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7609   -0.4919    2.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    1.1009    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    2.6966    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543    0.2443   -1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086   -0.3709   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    2.8113    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729    3.5198    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    1.9541   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340    0.3577   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1261    0.0704    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5720   -0.1042   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9548    1.8103    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3526    1.6267   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4290    3.1342    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028    1.1699   -2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02994

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CS(=O)C1=CC=CC=C1C(=N)N1CCN(CCC2=C(Cl)C=C3NC(=O)CC3=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25ClN4O2S/c1-30(29)20-5-3-2-4-17(20)22(24)27-10-8-26(9-11-27)7-6-15-12-16-13-21(28)25-19(16)14-18(15)23/h2-5,12,14,24H,6-11,13H2,1H3,(H,25,28)

> <INCHI_KEY>
HPOSSXUVDXJKJW-UHFFFAOYSA-N

> <FORMULA>
C22H25ClN4O2S

> <MOLECULAR_WEIGHT>
444.98

> <EXACT_MASS>
444.1386749

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0022185063414708

> <JCHEM_AVERAGE_POLARIZABILITY>
47.36794324029083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-chloro-5-{2-[4-(2-methanesulfinylbenzenecarboximidoyl)piperazin-1-yl]ethyl}-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.729817342

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.775371551736997

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208098037030565

> <JCHEM_PKA_STRONGEST_BASIC>
9.26404329940478

> <JCHEM_POLAR_SURFACE_AREA>
76.5

> <JCHEM_REFRACTIVITY>
135.91080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(piperazin-1-yl)-1,2-benzothiazole

> <JCHEM_VEBER_RULE>
0

$$$$