Mrv0541 02241205402D          

 62 66  0  0  0  0            999 V2000
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    1.2527   -1.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4101   -1.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5674    0.0853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5340    2.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3530    3.5836    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6048    4.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2627    4.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0073    5.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    5.8844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    6.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137    4.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5681    4.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5360    3.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6824    2.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5616    2.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3588

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)C1NC(=O)CNC(=O)C2CC3=C(NC4=CC(O)=CC=C34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)CC)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C39H54N10O12S/c1-5-17(3)31-36(58)42-13-29(53)43-26-16-62(61)38-22(21-8-7-19(50)9-23(21)46-38)11-24(33(55)41-14-30(54)47-31)44-37(59)32(18(4)6-2)48-35(57)27-10-20(51)15-49(27)39(60)25(12-28(40)52)45-34(26)56/h7-9,17-18,20,24-27,31-32,46,50-51H,5-6,10-16H2,1-4H3,(H2,40,52)(H,41,55)(H,42,58)(H,43,53)(H,44,59)(H,45,56)(H,47,54)(H,48,57)

> <INCHI_KEY>
QQLVIKWYAVVKKF-UHFFFAOYSA-N

> <FORMULA>
C39H54N10O12S

> <MOLECULAR_WEIGHT>
886.971

> <EXACT_MASS>
886.364337932

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
88.07029780740064

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[13,34-bis(butan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ⁴-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0⁶,¹⁰.0¹⁸,²⁶.0¹⁹,²⁴]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-5.191254243999999

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.122531826337312

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.385735943676053

> <JCHEM_PKA_STRONGEST_BASIC>
-5.529577316852756

> <JCHEM_POLAR_SURFACE_AREA>
340.41999999999996

> <JCHEM_REFRACTIVITY>
218.11550000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amanullin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3588

> <NAME>
Amanullin

> <CAS>
21803-57-6

> <SYNONYMS>
3-Isoleucine-alpha-amanitin

> <TYPES>
Organic Compound; Amine; Amide; Mycotoxin; Fungal Toxin; Natural Compound

$$$$