Mrv0541 05041410132D
23 26 0 0 1 0 999 V2000
5.2115 -1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0185 -1.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9565 -0.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5705 -0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1760 1.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5086 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3155 -0.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5645 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2789 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7280 0.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4782 -0.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
7 3 1 0 0 0 0
10 8 1 0 0 0 0
10 9 2 0 0 0 0
11 4 2 0 0 0 0
11 10 1 0 0 0 0
12 5 2 0 0 0 0
12 11 1 0 0 0 0
13 8 1 6 0 0 0
14 6 1 0 0 0 0
15 14 1 0 0 0 0
16 13 1 0 0 0 0
17 9 1 0 0 0 0
17 12 1 0 0 0 0
18 13 1 0 0 0 0
18 15 2 0 0 0 0
19 7 1 0 0 0 0
19 14 1 0 0 0 0
19 16 1 0 0 0 0
20 15 1 0 0 0 0
21 16 2 0 0 0 0
13 22 1 1 0 0 0
14 23 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0020318
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CNC3=CC=CC=C13)N=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/t13-,14-/m0/s1
> <INCHI_KEY>
RYFZBPVMVYTEKZ-KBPBESRZSA-N
> <FORMULA>
C16H17N3O2
> <MOLECULAR_WEIGHT>
283.3251
> <EXACT_MASS>
283.132076803
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
29.521915008095156
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3S,8aS)-1-hydroxy-3-(1H-indol-3-ylmethyl)-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one
> <ALOGPS_LOGP>
1.48
> <JCHEM_LOGP>
1.7743200706666662
> <ALOGPS_LOGS>
-2.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.15248260428442
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.385837793110378
> <JCHEM_PKA_STRONGEST_BASIC>
1.384424460335783
> <JCHEM_POLAR_SURFACE_AREA>
68.69
> <JCHEM_REFRACTIVITY>
78.5111
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.90e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,8aS)-1-hydroxy-3-(1H-indol-3-ylmethyl)-3H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one
> <JCHEM_VEBER_RULE>
0
$$$$