Mrv1652310201623512D          

 58 60  0  0  1  0            999 V2000
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   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    6.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0000    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    1.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    2.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  6  0  0  0
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  6  7  2  0  0  0  0
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  5 29  1  0  0  0  0
 26 30  1  1  0  0  0
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M  END
> <DATABASE_ID>
DB12292

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC(=O)CCSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC1=O)[C@H](C)CC)C(=O)N(C)[C@H](CO)CCCN

> <INCHI_IDENTIFIER>
InChI=1S/C40H63N9O8S/c1-6-23(3)34-38(55)46-31(20-32(42)51)36(53)45-29(40(57)49(5)26(22-50)11-10-16-41)14-17-58-18-15-33(52)44-30(19-25-21-43-28-13-9-8-12-27(25)28)37(54)47-35(24(4)7-2)39(56)48-34/h8-9,12-13,21,23-24,26,29-31,34-35,43,50H,6-7,10-11,14-20,22,41H2,1-5H3,(H2,42,51)(H,44,52)(H,45,53)(H,46,55)(H,47,54)(H,48,56)/t23-,24+,26+,29+,30-,31+,34+,35+/m1/s1

> <INCHI_KEY>
UGNGRKKDUVKQDF-IHOMMZCZSA-N

> <FORMULA>
C40H63N9O8S

> <MOLECULAR_WEIGHT>
830.06

> <EXACT_MASS>
829.452031199

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
86.06003439715569

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,7S,10S,13S,16R)-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-10-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-7-(carbamoylmethyl)-16-[(1H-indol-3-yl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
-0.659073741333336

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.19367234246815

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.736011668248041

> <JCHEM_PKA_STRONGEST_BASIC>
9.89686446623844

> <JCHEM_POLAR_SURFACE_AREA>
270.94

> <JCHEM_REFRACTIVITY>
220.2031

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7S,10S,13S,16R)-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-10-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-7-(carbamoylmethyl)-16-(1H-indol-3-ylmethyl)-N-methyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12292

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Barusiban

> <SYNONYMS>
Barusiban

$$$$