Mrv2104 05272301232D
26 31 0 0 0 0 999 V2000
-1.2740 0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4796 0.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1102 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9790 0.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9486 1.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5863 0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4484 0.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6801 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1224 -1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3185 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7556 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6060 -0.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9714 -1.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7947 -1.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2526 -1.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1601 -2.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0695 -0.3814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2197 -0.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2663 -1.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5446 -0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1981 -0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9609 -0.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0703 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4168 0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6539 0.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0168 1.2359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
4 11 1 0 0 0 0
11 12 1 0 0 0 0
8 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
10 17 1 0 0 0 0
6 17 1 0 0 0 0
17 18 1 0 0 0 0
3 18 1 0 0 0 0
18 19 1 0 0 0 0
8 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
20 25 1 0 0 0 0
25 26 1 0 0 0 0
7 26 1 0 0 0 0
M END
> <DATABASE_ID>
NP0339643
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC1C(O)N2C3CC45C(NC6=CC=CC=C46)C2CC1C3C5OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3
> <INCHI_KEY>
VAOXSMUPPRUEKF-UHFFFAOYNA-N
> <FORMULA>
C21H26N2O3
> <MOLECULAR_WEIGHT>
354.45
> <EXACT_MASS>
354.194342705
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
52
> <JCHEM_AVERAGE_POLARIZABILITY>
38.68512635490997
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
13-ethyl-14-hydroxy-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-trien-18-yl acetate
> <JCHEM_LOGP>
1.6566674659999991
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
18.91847719598582
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.325570619839493
> <JCHEM_PKA_STRONGEST_BASIC>
7.076703263369189
> <JCHEM_POLAR_SURFACE_AREA>
61.8
> <JCHEM_REFRACTIVITY>
97.4825
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
13-ethyl-14-hydroxy-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-trien-18-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$