Mrv0541 02231217532D          

 48 51  0  0  1  0            999 V2000
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    0.8345   -3.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6087   -2.3606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8068   -3.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0142    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3921   -0.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829   -1.6742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5811   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737   -2.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866   -3.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774   -1.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7896   -1.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1782   -0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6062    0.0754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7509    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1198    1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190    1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831    1.9213    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145    2.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2163    3.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1789    2.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8640   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363    0.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6189   -3.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0234   -4.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8161   -8.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  6  0  0  0
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M  END
> <DATABASE_ID>
DB04748

> <DATABASE_NAME>
drugbank

> <SMILES>
C(C)(C)CN(C[C@@H](O)[C@@H](NC(=O)[C@H](C(C)C)N1CCN(CC2=CSC(C)=N2)C1=O)CC1=CC=CC=C1)S(=O)(=O)C1=CC=C(C=C1)\C=N\O

> <INCHI_IDENTIFIER>
InChI=1S/C34H46N6O6S2/c1-23(2)19-39(48(45,46)29-13-11-27(12-14-29)18-35-44)21-31(41)30(17-26-9-7-6-8-10-26)37-33(42)32(24(3)4)40-16-15-38(34(40)43)20-28-22-47-25(5)36-28/h6-14,18,22-24,30-32,41,44H,15-17,19-21H2,1-5H3,(H,37,42)/b35-18+/t30-,31+,32-/m0/s1

> <INCHI_KEY>
PJLSJXTZOMOVBI-KKWNBLJUSA-N

> <FORMULA>
C34H46N6O6S2

> <MOLECULAR_WEIGHT>
698.896

> <EXACT_MASS>
698.292024614

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8875969156948342

> <JCHEM_AVERAGE_POLARIZABILITY>
74.41074711723023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)4-[(E)-(hydroxyimino)methyl]benzenesulfonamido]-1-phenylbutan-2-yl]-3-methyl-2-{3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl}butanamide

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.562079731

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.235321996000973

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.10248387042066

> <JCHEM_PKA_STRONGEST_BASIC>
2.892594425218593

> <JCHEM_POLAR_SURFACE_AREA>
155.73999999999998

> <JCHEM_REFRACTIVITY>
185.98339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04748

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
OXIMINOARYLSULFONAMIDE

$$$$