Mrv1652305152118042D
23 26 0 0 1 0 999 V2000
5.1926 -1.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9226 2.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1631 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6230 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8931 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8129 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3023 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0323 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 -0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1926 0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1124 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7622 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0829 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3825 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5428 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8424 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8129 -1.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4627 -0.6789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0028 -1.3025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7327 0.1007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9521 0.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3530 -1.7702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1124 1.9716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
11 7 2 0 0 0 0
11 9 1 0 0 0 0
12 7 1 0 0 0 0
12 8 2 0 0 0 0
13 5 2 0 0 0 0
14 10 1 0 0 0 0
14 11 1 0 0 0 0
15 6 2 0 0 0 0
15 13 1 0 0 0 0
16 8 1 0 0 0 0
16 14 2 0 0 0 0
17 13 1 0 0 0 0
18 1 1 1 0 0 0
18 9 1 0 0 0 0
19 17 2 0 0 0 0
19 18 1 0 0 0 0
20 10 1 0 0 0 0
20 15 1 0 0 0 0
20 18 1 0 0 0 0
21 12 1 0 0 0 0
22 17 1 0 0 0 0
23 2 1 0 0 0 0
23 16 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0026437
> <DATABASE_NAME>
MIME
> <SMILES>
COC1=C2CN3C4=CC=CC=C4C(O)=N[C@]3(C)CC2=CC(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O3/c1-18-9-11-7-12(21)8-16(23-2)14(11)10-20(18)15-6-4-3-5-13(15)17(22)19-18/h3-8,21H,9-10H2,1-2H3,(H,19,22)/t18-/m0/s1
> <INCHI_KEY>
IUJJCTODHWNTJY-SFHVURJKSA-N
> <FORMULA>
C18H18N2O3
> <MOLECULAR_WEIGHT>
310.353
> <EXACT_MASS>
310.131742448
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
33.05150116114115
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(11aR)-7-methoxy-11a-methyl-11,11a-dihydro-6H-5a,12-diazatetraphene-9,13-diol
> <ALOGPS_LOGP>
2.72
> <JCHEM_LOGP>
3.4520495846666654
> <ALOGPS_LOGS>
-3.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
9.399742512815896
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.212804301575494
> <JCHEM_PKA_STRONGEST_BASIC>
1.5607713861528492
> <JCHEM_POLAR_SURFACE_AREA>
65.29
> <JCHEM_REFRACTIVITY>
89.2505
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.82e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(11aR)-7-methoxy-11a-methyl-6,11-dihydro-5a,12-diazatetraphene-9,13-diol
> <JCHEM_VEBER_RULE>
0
$$$$