Mrv1652309282217272D
30 33 0 0 1 0 999 V2000
6.3618 -0.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9909 0.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1672 0.3654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7145 -0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7962 1.1022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2489 1.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8779 2.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3305 3.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9595 3.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0542 2.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0725 1.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4435 1.0079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2672 0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9726 1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5199 0.4596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8909 -0.2772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4382 -0.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6146 -0.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1489 1.1965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6962 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2436 -0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4477 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7537 -0.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7929 -1.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5262 -1.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0204 -0.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0188 0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6753 1.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4085 0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1801 1.1504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
3 2 1 6 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 6 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 10 2 0 0 0 0
6 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
5 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
4 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
15 19 1 6 0 0 0
15 20 1 0 0 0 0
20 21 2 0 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
22 29 1 0 0 0 0
29 30 1 0 0 0 0
20 30 1 0 0 0 0
M END
> <DATABASE_ID>
NP0138417
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12C[C@@H]([C@@H](CN1CCC1=C2NC2=CC=CC(OC)=C12)C=C)C(=C/OC)\C(=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h5-8,13-14,16,19,24H,1,9-12H2,2-4H3/b17-13+/t14-,16+,19-/m1/s1
> <INCHI_KEY>
JGZKIGWXPPFMRG-MYLQJJOTSA-N
> <FORMULA>
C23H28N2O4
> <MOLECULAR_WEIGHT>
396.487
> <EXACT_MASS>
396.20490739
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
57
> <JCHEM_AVERAGE_POLARIZABILITY>
44.481010207318334
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl (2E)-2-[(2S,3S,12bR)-3-ethenyl-8-methoxy-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
> <ALOGPS_LOGP>
3.18
> <JCHEM_LOGP>
2.995605600333334
> <ALOGPS_LOGS>
-3.61
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.670265610387272
> <JCHEM_PKA_STRONGEST_BASIC>
6.898711484113811
> <JCHEM_POLAR_SURFACE_AREA>
63.79
> <JCHEM_REFRACTIVITY>
112.9573
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.68e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E)-2-[(2S,3S,12bR)-3-ethenyl-8-methoxy-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$