Угол

Ab initio (минимальный базис), 0

INDO, 0

АМ1, 0

Эксперимент

19-3-18

117,78

109,47

118,393

117,256

1-2-10

120,708

135,663

116,754

120,426

2-11-12

125,145

113,276

130,073

125,236

11-12-13

115,533

110,123

118,615

116,021

12-13-14

107,685

109,772

109,559

107,59

13-14-15

103,719

108,985

109,474

103,012

14-15-17

120,217

121,216

126,511

121,048

5-6-2

120,205

117,056

120,857

120,458

7-6-2

118,747

116,137

121,474

118,628

3-9-4

120,712

120,953

120,92

120,8426

31 Substructure descriptors; 1 new.

26 Possible activities at Pa > 50%

Pa Pi Activity:

0,886 0,007 Antiprotozoal (Toxoplasma)

0,860 0,005 Para amino benzoic acid antagonist

0,826 0,005 Dihydropteroate synthase inhibitor

0,833 0,040 Hematotoxic

0,701 0,028 Antineoplastic (colorectal cancer)

0,674 0,002 Endothelin receptor antagonist

0,697 0,050 Integrin antagonist

0,672 0,038 Antineoplastic (brain cancer)

0,667 0,051 Neuroprotector

0,623 0,019 Diamine N-acetyltransferase inhibitor

0,607 0,016 Prostaglandin H2 antagonist

0,620 0,032 Thiol oxidase inhibitor

0,577 0,002 Endothelin A receptor antagonist

0,575 0,021 Cytochrome P450 CYP2C9 inhibitor

0,534 0,022 Antiinfective

0,556 0,050 Gingipain K inhibitor

0,581 0,084 Dopamine D4 agonist

0,541 0,048 CYP3A2 substrate

0,549 0,060 Cathepsin G inhibitor

0,496 0,009 CYP2C6 substrate

0,530 0,046 Antiinflammatory, intestinal

0,535 0,061 Cyclooxygenase 1 inhibitor

0,499 0,026 Prostaglandin E1 antagonist

0,515 0,049 Antiinflammatory

0,550 0,085 Laccase inhibitor