Mrv1572004221606092D          

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M  END
> <DATABASE_ID>
CHEM019828

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(N(CC1=CN=C(C)NC1=N)C=O)=C(/CCOC(=O)C1=CC=CC=C1)SS\C(CCOC(=O)C1=CC=CC=C1)=C(\C)N(CC1=CN=C(C)NC1=N)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25-,34-26-

> <INCHI_KEY>
IWXAZSAGYJHXPX-LYWFMZLMSA-N

> <FORMULA>
C38H42N8O6S2

> <MOLECULAR_WEIGHT>
770.92

> <EXACT_MASS>
770.266873452

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
79.81176048897373

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-3-{[(2Z)-5-[(Z,Z)-benzoyloxy]-2-{N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-2-en-3-yl]disulfanyl}-4-{N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-3-en-1-yl benzoate

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
1.5392448886666656

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.0641123703297

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.462053535518873

> <JCHEM_PKA_STRONGEST_BASIC>
3.188449557394583

> <JCHEM_POLAR_SURFACE_AREA>
189.69999999999996

> <JCHEM_REFRACTIVITY>
236.45819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-{[(2Z)-5-[(Z,Z)-benzoyloxy]-2-{N-[(4-imino-2-methyl-3H-pyrimidin-5-yl)methyl]formamido}pent-2-en-3-yl]disulfanyl}-4-{N-[(4-imino-2-methyl-3H-pyrimidin-5-yl)methyl]formamido}pent-3-en-1-yl benzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bisbentiamine

> <CAS>
2667-89-2

> <SYNONYMS>
bibentiamine

$$$$