Mrv1909 12201917582D          

 43 46  0  0  0  0            999 V2000
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   -3.3502    6.0596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -1.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -5.4904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2068   -5.0779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2221   -5.0779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2068   -4.2528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2221   -2.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4126    1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925    1.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  1 43  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23  3  1  6  0  0  0
  3 31  1  0  0  0  0
 15  4  1  1  0  0  0
 16  5  1  1  0  0  0
 21  6  1  6  0  0  0
  7 27  1  0  0  0  0
  8 34  2  0  0  0  0
  9 38  2  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03524

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCN1CCN(CCCNC(=O)C2=CC(NC(=O)CC3=CC=CS3)=CC(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H43N5O8S/c30-5-2-7-33-9-11-34(12-10-33)8-3-6-31-28(40)19-14-20(32-24(36)17-22-4-1-13-43-22)16-21(15-19)41-29-27(39)26(38)25(37)23(18-35)42-29/h1,4,13-16,23,25-27,29,35,37-39H,2-3,5-12,17-18,30H2,(H,31,40)(H,32,36)/t23-,25+,26+,27-,29+/m1/s1

> <INCHI_KEY>
ZIXIINLBMSXOQV-ADWZMSLQSA-N

> <FORMULA>
C29H43N5O8S

> <MOLECULAR_WEIGHT>
621.745

> <EXACT_MASS>
621.283234067

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.1052430526158044

> <JCHEM_AVERAGE_POLARIZABILITY>
66.53784455894356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
-1.350439908333333

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.948306230301228

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.162784205169357

> <JCHEM_PKA_STRONGEST_BASIC>
9.87563831414075

> <JCHEM_POLAR_SURFACE_AREA>
190.08000000000004

> <JCHEM_REFRACTIVITY>
162.38299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03524

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01953

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3-[(2-thiophen-2-ylacetyl)amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide

$$$$