Mrv0541 08291401052D
32 34 0 0 0 0 999 V2000
0.2492 1.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8626 -0.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0445 0.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9924 3.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4109 3.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4760 -0.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 2.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2232 1.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6917 -0.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4390 -1.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9446 1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6918 2.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6208 0.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6797 0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 -0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0306 -0.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1154 -0.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6519 3.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8608 0.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3711 0.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8737 0.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2531 1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2974 0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5501 0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5524 2.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2880 2.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1264 0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6517 -0.4559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6113 1.2497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7488 2.1957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7896 0.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8906 2.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 1 2 0 0 0 0
10 9 1 0 0 0 0
12 11 2 0 0 0 0
13 9 1 0 0 0 0
17 2 1 0 0 0 0
17 3 1 0 0 0 0
17 10 2 0 0 0 0
18 4 1 0 0 0 0
18 5 1 0 0 0 0
19 14 1 0 0 0 0
19 15 2 0 0 0 0
20 14 1 0 0 0 0
20 16 1 0 0 0 0
21 11 1 0 0 0 0
22 12 1 0 0 0 0
23 19 1 0 0 0 0
23 22 2 0 0 0 0
24 21 2 0 0 0 0
24 23 1 0 0 0 0
25 18 1 0 0 0 0
26 25 1 0 0 0 0
27 6 1 0 0 0 0
27 8 1 0 0 0 0
27 13 1 0 0 0 0
27 21 1 0 0 0 0
28 15 1 0 0 0 0
28 24 1 0 0 0 0
29 20 1 4 0 0 0
29 26 2 0 0 0 0
30 7 1 0 0 0 0
30 22 1 0 0 0 0
30 25 1 0 0 0 0
31 16 1 0 0 0 0
32 26 1 0 0 0 0
M END
> <DATABASE_ID>
T3D4088
> <DATABASE_NAME>
t3db
> <SMILES>
CC(C)C1N(C)C2=C3C(CC(CO)N=C1O)=CNC3=C(C=C2)C(C)(CCC=C(C)C)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)
> <INCHI_KEY>
KISDGNGREAJPQR-UHFFFAOYSA-N
> <FORMULA>
C27H39N3O2
> <MOLECULAR_WEIGHT>
437.6175
> <EXACT_MASS>
437.304227507
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
71
> <JCHEM_AVERAGE_POLARIZABILITY>
51.82882114273466
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-(3,7-dimethylocta-1,6-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-(propan-2-yl)-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-1,4,6,8(15),11-pentaen-11-ol
> <ALOGPS_LOGP>
5.22
> <JCHEM_LOGP>
5.718160800069639
> <ALOGPS_LOGS>
-5.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.081800095121668
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.149220750010379
> <JCHEM_PKA_STRONGEST_BASIC>
5.203897585381636
> <JCHEM_POLAR_SURFACE_AREA>
71.85000000000001
> <JCHEM_REFRACTIVITY>
134.7735
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.36e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
teleocidin
> <JCHEM_VEBER_RULE>
0
> <T3DB_ID>
T3D4088
> <NAME>
Lyngbyatoxin A
> <CAS>
70497-14-2
> <SYNONYMS>
Lyngbyatoxin A; Lyngbyatoxin-a
> <TYPES>
Organic Compound; Amine; Marine Toxin; Bacterial Toxin; Natural Compound
$$$$