Mrv1652305152102242D
36 42 0 0 1 0 999 V2000
3.1460 2.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6728 -2.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4012 -1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9302 -2.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1559 -1.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6035 -1.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8416 -0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1807 -1.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3511 -2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5274 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8804 0.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1358 1.6404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0368 -0.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1046 -0.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2084 -1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7779 -0.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0579 0.1340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5950 -0.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7973 1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5227 -0.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5728 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7077 0.3760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6090 -1.6359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4432 -0.4054 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4625 1.1637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0132 -1.6063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8402 -1.3365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5327 0.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3275 -0.2123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2212 -0.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5850 1.3925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2775 0.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3223 -1.2215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8755 2.0058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9036 0.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1844 -0.2974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 3 2 0 0 0 0
6 4 2 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
12 1 1 1 0 0 0
13 7 2 0 0 0 0
14 8 2 0 0 0 0
15 9 2 0 0 0 0
15 13 1 0 0 0 0
16 10 2 0 0 0 0
16 14 1 0 0 0 0
17 11 1 0 0 0 0
18 17 1 0 0 0 0
19 12 1 0 0 0 0
20 13 1 0 0 0 0
23 2 1 6 0 0 0
23 21 1 0 0 0 0
24 11 1 0 0 0 0
24 14 1 1 0 0 0
24 22 1 0 0 0 0
25 12 1 0 0 0 0
25 22 1 0 0 0 0
26 15 1 0 0 0 0
26 21 2 0 0 0 0
27 18 2 0 0 0 0
27 23 1 0 0 0 0
28 16 1 0 0 0 0
28 19 1 0 0 0 0
28 22 1 0 0 0 0
29 17 1 0 0 0 0
29 20 1 0 0 0 0
29 21 1 0 0 0 0
30 18 1 0 0 0 0
31 19 2 0 0 0 0
32 20 2 0 0 0 0
33 23 1 0 0 0 0
33 24 1 0 0 0 0
12 34 1 6 0 0 0
17 35 1 6 0 0 0
22 36 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0007096
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(C)N[C@@]2([H])N(C1=O)C1=CC=CC=C1[C@@]21C[C@@]2([H])N3C(=O)C4=CC=CC=C4N=C3[C@@](C)(O1)N=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(22(28)25-12)11-17-18(30)27-23(2,33-24)21-26-15-9-5-3-7-13(15)20(32)29(17)21/h3-10,12,17,22,25H,11H2,1-2H3,(H,27,30)/t12-,17+,22-,23+,24-/m0/s1
> <INCHI_KEY>
POEYRUBMWIOMTB-QPPKQEJQSA-N
> <FORMULA>
C24H21N5O4
> <MOLECULAR_WEIGHT>
443.463
> <EXACT_MASS>
443.159354176
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
44.57137284607201
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1'R,2S,9S,9aS,12'R)-16'-hydroxy-2,12'-dimethyl-1,2,3,9a-tetrahydro-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0^{2,11}.0^{4,9}]heptadecane]-4',6',8',10',16'-pentaene-3,3'-dione
> <ALOGPS_LOGP>
0.88
> <JCHEM_LOGP>
0.7712595454121002
> <ALOGPS_LOGS>
-3.50
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.45809684459416
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6325334147327033
> <JCHEM_PKA_STRONGEST_BASIC>
5.102201500749111
> <JCHEM_POLAR_SURFACE_AREA>
106.83
> <JCHEM_REFRACTIVITY>
118.22659999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.40e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,9S,9aS,12'R)-16'-hydroxy-2,12'-dimethyl-2,9a-dihydro-1H-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0^{2,11}.0^{4,9}]heptadecane]-4',6',8',10',16'-pentaene-3,3'-dione
> <JCHEM_VEBER_RULE>
0
$$$$