Mrv0541 02241205402D          

 63 67  0  0  0  0            999 V2000
    1.0019   -2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3904   -1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.2361    0.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217    2.2366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    2.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    2.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2324    2.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    3.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    3.7699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910    3.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4334    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530    3.5836    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    4.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    3.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    2.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0022   -0.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5591    4.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555    4.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2627    4.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542    5.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185    5.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    6.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4352    6.6446    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
    6.5766    4.6109    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
    7.3355    3.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824    2.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    2.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0973    2.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5701    2.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9282    2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3591

> <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(O)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(C)O)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C39H53N9O14S/c1-5-16(2)31-36(59)41-12-28(52)42-26-15-63(62)38-22(21-7-6-19(50)8-23(21)45-38)10-24(33(56)40-13-29(53)46-31)43-37(60)32(17(3)18(4)49)47-35(58)27-9-20(51)14-48(27)39(61)25(11-30(54)55)44-34(26)57/h6-8,16-18,20,24-27,31-32,45,49-51H,5,9-15H2,1-4H3,(H,40,56)(H,41,59)(H,42,52)(H,43,60)(H,44,57)(H,46,53)(H,47,58)(H,54,55)

> <INCHI_KEY>
OFILNAORONITPV-UHFFFAOYSA-N

> <FORMULA>
C39H53N9O14S

> <MOLECULAR_WEIGHT>
903.955

> <EXACT_MASS>
903.343268139

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
88.48894329315296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[34-(butan-2-yl)-8,22-dihydroxy-13-(3-hydroxybutan-2-yl)-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]acetic acid

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-5.807427160333333

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.392466707055117

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6469860606765017

> <JCHEM_PKA_STRONGEST_BASIC>
-5.529577316852756

> <JCHEM_POLAR_SURFACE_AREA>
354.85999999999996

> <JCHEM_REFRACTIVITY>
217.94100000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amanin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3591

> <NAME>
Amanin

> <CAS>
21150-21-0

> <SYNONYMS>
1-L-aspartic acid-4-(2-mercapto-L-tryptophan)-alpha-amanitin

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

$$$$