Mrv1652306231722412D          

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    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB13416

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C(=O)OCC\C(SS\C(CCOC(=O)C(C)C)=C(/C)N(CC1=C(N)N=C(C)N=C1)C=O)=C(\C)N(CC1=C(N)N=C(C)N=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21+,28-22+

> <INCHI_KEY>
CKHJPWQVLKHBIH-GPAWKIAZSA-N

> <FORMULA>
C32H46N8O6S2

> <MOLECULAR_WEIGHT>
702.89

> <EXACT_MASS>
702.298173581

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
73.89345604885611

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-4-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-3-{[(2E)-2-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-5-[(2-methylpropanoyl)oxy]pent-2-en-3-yl]disulfanyl}pent-3-en-1-yl 2-methylpropanoate

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
0.8162995380000007

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.560405266002353

> <JCHEM_POLAR_SURFACE_AREA>
196.82

> <JCHEM_REFRACTIVITY>
195.9660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulbutiamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13416

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sulbutiamine

> <SYNONYMS>
Sulbutiamina; Sulbutiamine

$$$$