Mrv1652305152108062D
42 47 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
-2.3603 0.2946 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
2.5987 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
0.2105 -0.9539 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
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
-1.0749 -0.3296 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
-1.5374 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3188 -1.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1770 1.0957 0.0000 C 0 0 2 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
-0.2520 -0.2707 0.0000 C 0 0 1 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
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
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
1.5520 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
-1.9998 1.0368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5709 -0.2118 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
6 5 2 0 0 0 0
7 8 1 4 0 0 0
9 7 2 0 0 0 0
10 5 1 0 0 0 0
11 6 1 0 0 0 0
13 12 1 0 0 0 0
18 1 1 1 0 0 0
18 8 1 0 0 0 0
18 14 1 0 0 0 0
19 2 1 0 0 0 0
19 15 2 0 0 0 0
20 3 1 4 0 0 0
20 14 2 0 0 0 0
21 4 1 1 0 0 0
21 19 1 0 0 0 0
22 16 1 0 0 0 0
22 17 2 0 0 0 0
23 9 1 0 0 0 0
23 15 1 0 0 0 0
24 10 2 0 0 0 0
24 22 1 0 0 0 0
25 11 2 0 0 0 0
25 24 1 0 0 0 0
26 12 2 0 0 0 0
27 16 1 6 0 0 0
28 13 2 0 0 0 0
29 21 1 0 0 0 0
29 27 1 0 0 0 0
30 20 1 0 0 0 0
30 26 1 0 0 0 0
32 23 1 0 0 0 0
32 28 1 6 0 0 0
32 29 1 0 0 0 0
32 31 1 0 0 0 0
33 17 1 0 0 0 0
33 25 1 0 0 0 0
34 26 1 0 0 0 0
34 28 1 0 0 0 0
35 27 1 0 0 0 0
35 31 2 0 0 0 0
36 30 2 0 0 0 0
37 31 1 0 0 0 0
18 38 1 6 0 0 0
21 39 1 6 0 0 0
23 40 1 6 0 0 0
27 41 1 1 0 0 0
29 42 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0015229
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(CC2=CNC3=CC=CC=C23)N=C(O)[C@@]23C4=CC=C(N4)C(=O)C(C)=C[C@@]([H])(C)CC=C[C@@]2([H])C=C(C)[C@@]([H])(C)[C@@]13[H]
> <INCHI_IDENTIFIER>
InChI=1S/C32H35N3O2/c1-18-8-7-9-23-15-19(2)21(4)29-27(16-22-17-33-25-11-6-5-10-24(22)25)35-31(37)32(23,29)28-13-12-26(34-28)30(36)20(3)14-18/h5-7,9-15,17-18,21,23,27,29,33-34H,8,16H2,1-4H3,(H,35,37)/t18-,21+,23-,27-,29-,32+/m0/s1
> <INCHI_KEY>
XJNCIAFVQZHWHH-ZFVVZIJDSA-N
> <FORMULA>
C32H35N3O2
> <MOLECULAR_WEIGHT>
493.651
> <EXACT_MASS>
493.272927379
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
72
> <JCHEM_AVERAGE_POLARIZABILITY>
56.95064055479405
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5S,6R,7S,10S,14S)-3-hydroxy-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),3,8,11,15,18-hexaen-17-one
> <ALOGPS_LOGP>
5.78
> <JCHEM_LOGP>
5.321766412149646
> <ALOGPS_LOGS>
-6.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.431552875381918
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.204671629524095
> <JCHEM_PKA_STRONGEST_BASIC>
5.652212578121821
> <JCHEM_POLAR_SURFACE_AREA>
81.24
> <JCHEM_REFRACTIVITY>
151.1015
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.81e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6R,7S,10S,14S)-3-hydroxy-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),3,8,11,15,18-hexaen-17-one
> <JCHEM_VEBER_RULE>
0
$$$$