Mrv1652305152102092D
44 49 0 0 1 0 999 V2000
1.5979 -3.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7812 -2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6394 1.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3603 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 2.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9591 3.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1499 -1.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3126 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7758 2.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2105 -0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4966 3.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2455 0.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5034 1.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4959 -1.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0760 2.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3515 4.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1354 -2.3202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3188 -1.5192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1770 1.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5374 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4961 3.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3133 3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2520 -0.2707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6737 3.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2167 -0.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1528 1.8056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9695 0.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3541 1.1546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6792 -0.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0749 -0.3296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9011 0.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1084 0.4714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0793 4.3934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3938 -0.1528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9285 1.5247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5021 -0.7182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4353 -1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5520 0.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7750 -3.0623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9583 -2.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6124 -1.0128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6573 1.9616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8978 -0.3885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
7 8 1 4 0 0 0
9 5 1 0 0 0 0
10 7 2 0 0 0 0
11 6 1 0 0 0 0
13 12 1 0 0 0 0
17 1 1 1 0 0 0
17 8 1 0 0 0 0
17 14 1 0 0 0 0
18 2 1 1 0 0 0
18 14 1 0 0 0 0
19 3 1 0 0 0 0
20 4 1 0 0 0 0
20 19 2 0 0 0 0
21 15 1 0 0 0 0
21 16 2 0 0 0 0
22 9 2 0 0 0 0
22 21 1 0 0 0 0
23 10 1 0 0 0 0
24 11 2 0 0 0 0
24 22 1 0 0 0 0
25 12 2 0 0 0 0
26 15 1 6 0 0 0
27 13 2 0 0 0 0
28 19 1 0 0 0 0
28 26 1 0 0 0 0
29 18 1 0 0 0 0
29 25 1 0 0 0 0
30 20 1 0 0 0 0
30 23 1 0 0 0 0
32 23 1 0 0 0 0
32 27 1 6 0 0 0
32 28 1 0 0 0 0
32 31 1 0 0 0 0
33 16 1 0 0 0 0
33 24 1 0 0 0 0
34 25 1 0 0 0 0
34 27 1 0 0 0 0
35 26 1 0 0 0 0
35 31 2 0 0 0 0
36 29 2 0 0 0 0
30 37 1 6 0 0 0
38 31 1 0 0 0 0
17 39 1 6 0 0 0
18 40 1 6 0 0 0
23 41 1 6 0 0 0
26 42 1 1 0 0 0
28 43 1 6 0 0 0
30 44 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0006698
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(CC2=CNC3=CC=CC=C23)N=C(O)[C@@]23C4=CC=C(N4)C(=O)[C@@]([H])(C)C[C@@]([H])(C)CC=C[C@@]2([H])[C@]([H])(O)C(C)=C(C)[C@@]13[H]
> <INCHI_IDENTIFIER>
InChI=1S/C32H37N3O3/c1-17-8-7-10-23-30(37)20(4)19(3)28-26(15-21-16-33-24-11-6-5-9-22(21)24)35-31(38)32(23,28)27-13-12-25(34-27)29(36)18(2)14-17/h5-7,9-13,16-18,23,26,28,30,33-34,37H,8,14-15H2,1-4H3,(H,35,38)/t17-,18-,23-,26-,28-,30+,32+/m0/s1
> <INCHI_KEY>
KJMPCWQWZNLNTM-MMGNQZIRSA-N
> <FORMULA>
C32H37N3O3
> <MOLECULAR_WEIGHT>
511.666
> <EXACT_MASS>
511.283492063
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
75
> <JCHEM_AVERAGE_POLARIZABILITY>
57.72061174367674
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,5S,6R,9S,10R,14S,16S)-3,9-dihydroxy-5-[(1H-indol-3-yl)methyl]-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.0^{2,6}.0^{2,10}]henicosa-1(20),3,7,11,18-pentaen-17-one
> <ALOGPS_LOGP>
5.42
> <JCHEM_LOGP>
4.345484554690948
> <ALOGPS_LOGS>
-5.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.353821212256985
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1029525077726983
> <JCHEM_PKA_STRONGEST_BASIC>
5.500733317451698
> <JCHEM_POLAR_SURFACE_AREA>
101.47
> <JCHEM_REFRACTIVITY>
151.3975
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.77e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,6R,9S,10R,14S,16S)-3,9-dihydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.0^{2,6}.0^{2,10}]henicosa-1(20),3,7,11,18-pentaen-17-one
> <JCHEM_VEBER_RULE>
0
$$$$