Mrv1652305152108292D
29 32 0 0 0 0 999 V2000
7.3037 3.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5406 2.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1545 1.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5191 2.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
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
1.2949 0.4125 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
5.5086 0.0045 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
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 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
6.1760 1.1606 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
3.2789 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3475 1.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.0000 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
1.5249 -1.0396 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
3.2789 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4782 -0.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 2 0 0 0 0
6 5 2 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
10 9 1 0 0 0 0
12 7 2 0 0 0 0
13 11 1 0 0 0 0
13 12 1 0 0 0 0
14 8 2 0 0 0 0
14 12 1 0 0 0 0
15 11 2 0 0 0 0
16 9 1 0 0 0 0
17 13 2 0 0 0 0
18 15 1 0 0 0 0
20 2 1 0 0 0 0
20 3 1 0 0 0 0
20 4 1 0 0 0 0
20 17 1 0 0 0 0
21 16 1 0 0 0 0
21 19 1 0 0 0 0
22 14 1 0 0 0 0
22 17 1 0 0 0 0
23 15 1 0 0 0 0
23 19 2 0 0 0 0
24 10 1 0 0 0 0
24 18 1 0 0 0 0
24 21 1 0 0 0 0
25 16 1 0 0 0 0
26 18 2 0 0 0 0
27 19 1 0 0 0 0
28 21 1 0 0 0 0
29 11 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0015709
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(C1=C(NC2=CC=CC=C12)C(C)(C)C=C)=C1\N=C(O)C2(O)C(O)CCN2C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C21H23N3O4/c1-4-20(2,3)17-13(12-7-5-6-8-14(12)22-17)11-15-18(26)24-10-9-16(25)21(24,28)19(27)23-15/h4-8,11,16,22,25,28H,1,9-10H2,2-3H3,(H,23,27)/b15-11-
> <INCHI_KEY>
LCBNOKFBMBJQFX-PTNGSMBKSA-N
> <FORMULA>
C21H23N3O4
> <MOLECULAR_WEIGHT>
381.432
> <EXACT_MASS>
381.168856233
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
51
> <JCHEM_AVERAGE_POLARIZABILITY>
40.18258401993279
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3Z)-1,8,8a-trihydroxy-3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one
> <ALOGPS_LOGP>
2.49
> <JCHEM_LOGP>
2.0973983213333325
> <ALOGPS_LOGS>
-3.71
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.173449375561882
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1619358532145676
> <JCHEM_PKA_STRONGEST_BASIC>
0.11756677978040575
> <JCHEM_POLAR_SURFACE_AREA>
109.15
> <JCHEM_REFRACTIVITY>
106.1284
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.51e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-1,8,8a-trihydroxy-3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-6H,7H,8H-pyrrolo[1,2-a]pyrazin-4-one
> <JCHEM_VEBER_RULE>
0
$$$$