Mrv1652305152104272D
22 24 0 0 1 0 999 V2000
-0.8995 0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8333 -1.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9604 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4084 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7054 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6545 -0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6014 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3464 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4595 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9694 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1624 -0.2006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0925 0.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5214 0.2410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9636 -1.0803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6435 -1.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2046 1.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2243 -1.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1336 -1.0251 0.0000 S 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
4 3 2 0 0 0 0
5 3 1 0 0 0 0
8 4 1 0 0 0 0
8 6 1 0 0 0 0
9 6 1 0 0 0 0
10 5 2 0 0 0 0
11 8 2 0 0 0 0
11 10 1 0 0 0 0
12 9 1 0 0 0 0
14 7 1 6 0 0 0
14 13 1 0 0 0 0
15 1 1 0 0 0 0
15 12 1 0 0 0 0
15 14 1 0 0 0 0
16 9 1 0 0 0 0
16 11 1 0 0 0 0
16 13 1 0 0 0 0
17 7 1 0 0 0 0
18 10 1 0 0 0 0
19 12 2 0 0 0 0
20 13 2 0 0 0 0
21 2 1 0 0 0 0
14 21 1 1 0 0 0
22 9 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0010212
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C12CC3=C(N1C(=O)[C@@](CO)(SC)N(C)C2=O)C(O)=CC=C3
> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O4S/c1-15-12(19)9-6-8-4-3-5-10(18)11(8)16(9)13(20)14(15,7-17)21-2/h3-5,9,17-18H,6-7H2,1-2H3/t9?,14-/m1/s1
> <INCHI_KEY>
HLTTVBPDCRSKFJ-IWSPRGBSSA-N
> <FORMULA>
C14H16N2O4S
> <MOLECULAR_WEIGHT>
308.35
> <EXACT_MASS>
308.083078177
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
30.929862360515077
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3R)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3-(methylsulfanyl)-1H,2H,3H,4H,10H,10aH-pyrazino[1,2-a]indole-1,4-dione
> <ALOGPS_LOGP>
0.12
> <JCHEM_LOGP>
0.7582057019999999
> <ALOGPS_LOGS>
-1.17
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.166300262551786
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.580450197800197
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1542499245361633
> <JCHEM_POLAR_SURFACE_AREA>
81.08000000000001
> <JCHEM_REFRACTIVITY>
78.57180000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.10e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3-(methylsulfanyl)-10H,10aH-pyrazino[1,2-a]indole-1,4-dione
> <JCHEM_VEBER_RULE>
0
$$$$