Mrv1652309282217272D
29 32 0 0 1 0 999 V2000
2.0425 3.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2974 2.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0820 2.0445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0820 1.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6951 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5236 -0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7390 -0.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1259 0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2974 0.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8125 1.6320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3276 0.9645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4991 0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8860 -0.3945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0575 -1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8421 -1.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0137 -2.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7983 -2.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4552 -0.9043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4444 -1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3402 -1.4985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9533 -2.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1014 -0.1395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5117 -0.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2963 -0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0702 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5429 1.2195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5429 2.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3276 2.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
4 9 1 0 0 0 0
10 9 1 1 0 0 0
2 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 6 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
15 18 2 0 0 0 0
14 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
13 22 1 0 0 0 0
22 23 1 6 0 0 0
23 24 1 0 0 0 0
22 25 1 0 0 0 0
11 26 1 6 0 0 0
11 27 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
10 29 1 0 0 0 0
M END
> <DATABASE_ID>
NP0138421
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12C[C@@H]([C@H](CC)CN1CC[C@]21C(=O)NC2=CC=CC=C12)C(=C/OC)\C(=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15+,19-,22-/m1/s1
> <INCHI_KEY>
DAXYUDFNWXHGBE-FHKMQTCFSA-N
> <FORMULA>
C22H28N2O4
> <MOLECULAR_WEIGHT>
384.476
> <EXACT_MASS>
384.20490739
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
41.63846388531017
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl (2E)-2-[(3R,6'S,7'S,8'aR)-6'-ethyl-2-oxo-1,2,3',5',6',7',8',8'a-octahydro-2'H-spiro[indole-3,1'-indolizine]-7'-yl]-3-methoxyprop-2-enoate
> <ALOGPS_LOGP>
2.85
> <JCHEM_LOGP>
2.6094639083333337
> <ALOGPS_LOGS>
-3.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.16702338486493
> <JCHEM_PKA_STRONGEST_BASIC>
10.712527798380334
> <JCHEM_POLAR_SURFACE_AREA>
67.86999999999999
> <JCHEM_REFRACTIVITY>
108.00599999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.40e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E)-2-[(3R,6'S,7'S,8'aR)-6'-ethyl-2-oxo-3',5',6',7',8',8'a-hexahydro-1H,2'H-spiro[indole-3,1'-indolizine]-7'-yl]-3-methoxyprop-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$