Appendix - Design and Use of Relational Databases in Chemistry - page 186

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

SMARTS abit Description

[!#6!H0]~*~*~*~[CH2]~* 91 QHAAACH2A

[#8]~[#6](~[#7])~[#6] 92 OC(N)C

[!#6]~[CH3] 93 QCH3

[!#6]~[#7] 94 QN

[#7]~*~*~[#8] 95 NAAO

*~1~*~*~*~*1 96 5MRING

[#7]~*~*~*~[#8] 97 NAAAO

[!#6]1~*~*~*~*~*~1 98 QAAAAA@1

C=C 99 C=C

*~[CH2]~[#7] 100 ACH2N

[R!r3!r4!r5!r6!r7] 101 8MRINGORLARGER

[!#6]~[#8] 102 QO

Cl 103 CL

[!#6!H0]~*~[CH2]~* 104 QHACH2A

*@*(@*)@* 105 A$A($A)$A

[!#6]~*(~[!#6])~[!#6] 106 QA(Q)Q

[F,Cl,Br,I]~*(~*)~* 107 XA(A)A

[CH3]~*~*~*~[CH2]~* 108 CH3AAACH2A

*~[CH2]~[#8] 109 ACH2O

[#7]~[#6]~[#8] 110 NCO

[#7]~*~[CH2]~* 111 NACH2A

*~*(~*)(~*)~* 112 AA(A)(A)A

[#8]!:*:* 113 Onot%A%A

[CH3]~[CH2]~* 114 CH3CH2A

[CH3]~*~[CH2]~* 115 CH3ACH2A

[CH3]~*~*~[CH2]~* 116 CH3AACH2A

[#7]~*~[#8] 117 NAO

*~[CH2]~[CH2]~*.*~[CH2]~[CH2]~* 118 ACH2CH2A>1

N=* 119 N=A

[!#6R].[!#6R] 120 HETEROCYLICATOM>1

[#7R] 121 NHETEROCYCLE

*~[#7](~*)~* 122 AN(A)A

[#8]~[#6]~[#8] 123 OCO

[!#6]~[!#6] 124 QQ

*!@[#8]!@* 126 A!O!A

*@*!@[#8].*@*!@[#8] 127 A$A!O>1(&..)

*~[CH2]~*~*~*~[CH2]~* 128 ACH2AAACH2A

*~[CH2]~*~*~[CH2]~* 129 ACH2AACH2A