Mrv1652309282217262D
31 34 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 1 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 3 0 0 0 0 0 0 0 0 0 0
4.2619 -1.0141 0.0000 O 0 5 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 1 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
16 18 1 0 0 0 0
18 19 1 0 0 0 0
15 20 1 6 0 0 0
15 21 1 0 0 0 0
21 22 2 0 0 0 0
19 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
24 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
23 30 1 0 0 0 0
30 31 1 0 0 0 0
21 31 1 0 0 0 0
M CHG 2 16 1 17 -1
M END
> <DATABASE_ID>
NP0331721
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12C[C@@H]([C@H](C[N+]1([O-])CCC1=C2NC2=CC=CC(OC)=C12)C=C)C(=C/OC)\C(=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O5/c1-5-14-12-25(27)10-9-15-21-18(7-6-8-20(21)29-3)24-22(15)19(25)11-16(14)17(13-28-2)23(26)30-4/h5-8,13-14,16,19,24H,1,9-12H2,2-4H3/b17-13+/t14-,16-,19+,25?/m0/s1
> <INCHI_KEY>
OJKYJWDFFASHGX-YOOCQZJISA-N
> <FORMULA>
C23H28N2O5
> <MOLECULAR_WEIGHT>
412.486
> <EXACT_MASS>
412.19982201
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
44.82290542129026
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,3R,12bR)-2-[(1E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-3-ethenyl-8-methoxy-1H,2H,3H,4H,5H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-5-ium-5-olate
> <ALOGPS_LOGP>
1.94
> <JCHEM_LOGP>
1.8712304170000014
> <ALOGPS_LOGS>
-5.26
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.249883653862959
> <JCHEM_PKA_STRONGEST_BASIC>
3.1767762628126963
> <JCHEM_POLAR_SURFACE_AREA>
83.61000000000001
> <JCHEM_REFRACTIVITY>
115.00220000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.29e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,12bR)-2-[(1E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-3-ethenyl-8-methoxy-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-5-ium-5-olate
> <JCHEM_VEBER_RULE>
0
$$$$