Mrv1652310211605352D          

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   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13137

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC[C@H](OC1=O)[C@@H](C)\C=C(/C)\C=C/C=C\C(=O)N[C@H](C(=O)N\C=C/C[C@H](C\C=C/C)OC(N)=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H45N3O7/c1-8-9-14-23(40-30(32)38)15-12-19-33-28(36)27(31(4,5)6)34-26(35)16-11-10-13-21(2)20-22(3)24-17-18-25(39-7)29(37)41-24/h8-13,16,18-20,22-24,27H,14-15,17H2,1-7H3,(H2,32,38)(H,33,36)(H,34,35)/b9-8-,13-10-,16-11-,19-12-,21-20+/t22-,23-,24-,27+/m0/s1

> <INCHI_KEY>
IEKGSKLKBICCHQ-BDOJOPHNSA-N

> <FORMULA>
C31H45N3O7

> <MOLECULAR_WEIGHT>
571.715

> <EXACT_MASS>
571.325750801

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
63.25183766748792

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z,4S,6Z)-1-[(2S)-2-[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienamido]-3,3-dimethylbutanamido]octa-1,6-dien-4-yl carbamate

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.206831359333334

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.063868807012497

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.169896103350709

> <JCHEM_PKA_STRONGEST_BASIC>
-0.23332824441645583

> <JCHEM_POLAR_SURFACE_AREA>
146.05000000000004

> <JCHEM_REFRACTIVITY>
163.4103

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z,4S,6Z)-1-[(2S)-2-[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamido]-3,3-dimethylbutanamido]octa-1,6-dien-4-yl carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13137

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PM-060184

$$$$