66753191
  -OEChem-10061700303D

 56 58  0     0  0  0  0  0  0999 V2000
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   -3.8587    1.6439   -0.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623   -0.1436    2.5908 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4780    1.6814    2.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    1.5121   -1.1941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046   -1.1047    2.1178 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507   -0.2702   -0.2802 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    0.9912    2.2354 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1622    2.4322   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    2.7337   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3726   -3.0867   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003    2.3335   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -1.0087   -1.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518    2.6250   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -3.8732   -1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323    1.8689   -1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -1.8379   -1.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835    1.9575   -2.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511    0.9251   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -1.8160   -1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196   -2.2595   -1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504    1.6701   -2.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911    2.0191    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -1.1493    2.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224   -0.8263    3.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738    1.5452    1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    3.2479   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    3.4550   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8774   -2.4370    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185   -3.2265    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115   -0.3340   -2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664   -1.6675   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    2.9900    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637   -4.0333   -2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697   -4.8632   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -1.1912   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -2.3535   -2.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797    1.0046   -2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    1.8074   -3.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1889   -0.6714    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103   -2.0076   -2.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 51  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <DATABASE_ID>
DB13760

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CC1=CC=C(CSCCNC(NCC2=CC=C3OCOC3=C2)=C[N+]([O-])=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N4O5S/c1-23(2)11-16-4-5-17(29-16)13-30-8-7-21-20(12-24(25)26)22-10-15-3-6-18-19(9-15)28-14-27-18/h3-6,9,12,21-22H,7-8,10-11,13-14H2,1-2H3

> <INCHI_KEY>
HXRSXEDVVARPHP-UHFFFAOYSA-N

> <FORMULA>
C20H26N4O5S

> <MOLECULAR_WEIGHT>
434.51

> <EXACT_MASS>
434.162391127

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.923262818739545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2H-1,3-benzodioxol-5-yl)methyl][1-({2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}amino)-2-nitroethenyl]amine

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
2.338485051333333

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.796122490094026

> <JCHEM_POLAR_SURFACE_AREA>
102.04

> <JCHEM_REFRACTIVITY>
124.52829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niperotidine

> <JCHEM_VEBER_RULE>
0

$$$$