Mrv1652305152101032D
25 29 0 0 0 0 999 V2000
-2.5089 -0.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9939 -1.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6885 -0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6583 -1.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0992 -0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5683 -2.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3529 -1.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0992 -1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5683 -1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8378 -1.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3529 -2.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3687 -0.5966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -2.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
4 2 1 0 0 0 0
5 1 1 0 0 0 0
6 2 2 0 0 0 0
7 3 1 0 0 0 0
8 4 2 0 0 0 0
11 5 2 0 0 0 0
12 6 1 0 0 0 0
13 9 1 0 0 0 0
14 10 2 0 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 7 2 0 0 0 0
15 11 1 0 0 0 0
16 8 1 0 0 0 0
16 12 1 0 0 0 0
17 9 2 0 0 0 0
18 12 2 0 0 0 0
18 17 1 0 0 0 0
19 13 2 0 0 0 0
20 18 1 0 0 0 0
21 10 1 0 0 0 0
21 15 1 0 0 0 0
22 16 2 0 0 0 0
22 20 1 0 0 0 0
23 17 1 0 0 0 0
23 19 1 0 0 0 0
24 19 1 0 0 0 0
25 20 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0005444
> <DATABASE_NAME>
MIME
> <SMILES>
OC1=C(C=C(N1)C1=C2C=CC=CC2=NC1=O)C1=CNC2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C20H13N3O2/c24-19-13(14-10-21-15-7-3-1-5-11(14)15)9-17(23-19)18-12-6-2-4-8-16(12)22-20(18)25/h1-10,21,23-24H
> <INCHI_KEY>
FFMPTSYSXPDSPI-UHFFFAOYSA-N
> <FORMULA>
C20H13N3O2
> <MOLECULAR_WEIGHT>
327.343
> <EXACT_MASS>
327.100776671
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
35.150517015060984
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-[5-hydroxy-4-(1H-indol-3-yl)-1H-pyrrol-2-yl]-2H-indol-2-one
> <ALOGPS_LOGP>
3.89
> <JCHEM_LOGP>
2.9737404073333327
> <ALOGPS_LOGS>
-4.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.980148976762937
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.532995022838448
> <JCHEM_PKA_STRONGEST_BASIC>
0.3520676470712786
> <JCHEM_POLAR_SURFACE_AREA>
81.24000000000001
> <JCHEM_REFRACTIVITY>
97.47540000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.92e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[5-hydroxy-4-(1H-indol-3-yl)-1H-pyrrol-2-yl]indol-2-one
> <JCHEM_VEBER_RULE>
0
$$$$