Mrv1652305152108062D
29 33 0 0 1 0 999 V2000
2.3923 -2.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2822 -1.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9626 1.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3433 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2618 0.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1384 1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8998 -0.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8811 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6833 1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8690 -1.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2357 0.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5145 -2.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6949 0.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8812 0.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0756 -0.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0674 -0.0796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9913 -0.8051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4680 0.5246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7590 -0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8226 1.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5781 -0.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4972 -0.8714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0549 0.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3458 -0.2913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9448 1.8543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4559 -1.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2742 -0.8782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6367 -1.3189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7003 0.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
6 3 1 0 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
9 5 1 0 0 0 0
12 1 1 0 0 0 0
12 2 1 0 0 0 0
12 10 2 0 0 0 0
13 6 2 0 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 7 2 0 0 0 0
15 13 1 0 0 0 0
16 8 1 0 0 0 0
17 10 1 6 0 0 0
18 11 1 0 0 0 0
19 14 2 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 16 1 0 0 0 0
22 15 1 0 0 0 0
22 19 1 0 0 0 0
23 9 1 0 0 0 0
23 16 1 0 0 0 0
23 20 1 0 0 0 0
24 17 1 0 0 0 0
24 18 1 0 0 0 0
24 21 1 0 0 0 0
25 20 2 0 0 0 0
26 21 2 0 0 0 0
16 27 1 1 0 0 0
17 28 1 1 0 0 0
18 29 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0015238
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12CCCN1C(=O)[C@]1([H])CC3=C(NC4=CC=CC=C34)[C@]([H])(C=C(C)C)N1C2=O
> <INCHI_IDENTIFIER>
InChI=1S/C21H23N3O2/c1-12(2)10-17-19-14(13-6-3-4-7-15(13)22-19)11-18-20(25)23-9-5-8-16(23)21(26)24(17)18/h3-4,6-7,10,16-18,22H,5,8-9,11H2,1-2H3/t16-,17-,18-/m0/s1
> <INCHI_KEY>
LQXCSIKDOISJTI-BZSNNMDCSA-N
> <FORMULA>
C21H23N3O2
> <MOLECULAR_WEIGHT>
349.434
> <EXACT_MASS>
349.179026993
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
49
> <JCHEM_AVERAGE_POLARIZABILITY>
38.251389690716934
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,12S,15S)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraene-14,20-dione
> <ALOGPS_LOGP>
2.16
> <JCHEM_LOGP>
2.270633594
> <ALOGPS_LOGS>
-2.88
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.79053622422078
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.183670647725453
> <JCHEM_PKA_STRONGEST_BASIC>
-3.670354685124543
> <JCHEM_POLAR_SURFACE_AREA>
56.410000000000004
> <JCHEM_REFRACTIVITY>
100.10660000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.59e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,12S,15S)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraene-14,20-dione
> <JCHEM_VEBER_RULE>
0
$$$$