Appendix - Design and Use of Relational Databases in Chemistry - page 185

Table A.4 SMARTS and Bit Position for public166keys (Continued)

SMARTS abit Description

[#7]~[#7] 52 NN

[!#6&!H0]~*~*~*~[!#6&!H0] 53 QHAAAQH

[!#6&!H0]~*~*~[!#6&!H0] 54 QHAAQH

[#8]~[#16]~[#8] 55 OSO

[#8]~[#7](~[#8])~[#6] 56 ON(O)C

[#8R] 57 OHETEROCYCLE

[!#6]~[#16]~[!#6] 58 QSQ

[#16]!:*:* 59 Snot%A%A

S=O 60 S=O

*~[#16](~*)~* 61 AS(A)A

*@*!@*@* 62 A$A!A$A

N=O 63 N=O

*@*!@[#16] 64 A$A!S

c:n 65 C%N

[#6]~[#6](~[#6])(~[#6])~* 66 CC(C)(C)A

[!#6]~[#16] 67 QS

[!#6!H0]~[!#6!H0] 68 QHQH

[!#6]~[!#6!H0] 69 QQH

[!#6!H0]~[!#7]~[!#6!H0] 70 QNQ

[#7]~[#8] 71 NO

[#8]~*~*~[#8] 72 OAAO

S=* 73 S=A

[CH3]~*~[CH3] 74 CH3ACH3

*!@[#7]@* 75 A!N$A

C=C(~*)~* 76 C=C(A)A

[#7]~*~[#7] 77 NAN

C=N 78 C=N

[#7]~*~*~[#7] 79 NAAN

[#7]~*~*~*~[#7] 80 NAAAN

[#16]~*(~*)~* 81 SA(A)A

*~[CH2]~[!#6!H0] 82 ACH2QH

[!#6]~1~*~*~*~*~1 83 QAAAA@1

[NH2] 84 NH2

[#6]~[#7](~[#6])~[#6] 85 CN(C)C

[CH2]~[!#6]~[CH2] 86 CH2QCH2

[F,Cl,Br,I]!@*@* 87 X!A$A

[#16] 88 S

[#8]~*~*~*~[#8] 89 OAAAO

[!#6!H0]~*~*~[CH2]~* 90 QHAACH2A