#
#  Copyright (C) 2002-2012 Greg Landrum and Rational Discovery LLC
#   This file is part of the RDKit.
#   The contents are covered by the terms of the BSD license
#   which is included in the file license.txt, found at the root
#   of the RDKit source tree.
#
#ID	SMARTS	"log P"	MR	Notes/Questions
C1	[CH4]	0.1441	2.503
C2	[CH3]C	0.1441	2.503
C3	[CH2](C)C	0.1441	2.503
C4	[CH](C)(C)C	0	2.433
C5	[C](C)(C)(C)C	0	2.433
C6	[CH3][N,O,P,S,F,Cl,Br,I]	-0.2035	2.753
C7	[CH2X4]([N,O,P,S,F,Cl,Br,I])[A;!#1]	-0.2035	2.753
C8	[CH1X4]([N,O,P,S,F,Cl,Br,I])([A;!#1])[A;!#1]	-0.2051	2.731
C9	[CH0X4]([N,O,P,S,F,Cl,Br,I])([A;!#1])([A;!#1])[A;!#1]	-0.2051	2.731
C10	[C]=[!C;A;!#1]	-0.2783	5.007
C11	[CH2]=C	0.1551	3.513
C12	[CH1](=C)[A;!#1]	0.1551	3.513
C13	[CH0](=C)([A;!#1])[A;!#1]	0.1551	3.513
C14	[C](=C)=C	0.1551	3.513
C15	[CX2]#[A;!#1]	0.0017	3.888
C16	[CH3]c	0.08452	2.464
C17	[CH3]a	-0.1444	2.412
C18	[CH2X4]a	-0.0516	2.488
C19	[CHX4]a	0.1193	2.582
C20	[CH0X4]a	-0.0967	2.576
C21	[cH0]-[A;!C;!N;!O;!S;!F;!Cl;!Br;!I;!#1]	-0.5443	4.041
C22	[c][#9]	0	3.257
C23	[c][#17]	0.245	3.564
C24	[c][#35]	0.198	3.18
C25	[c][#53]	0	3.104
C26	[cH]	0.1581	3.35
C27	[c](:a)(:a):a	0.2955	4.346
C28	[c](:a)(:a)-a	0.2713	3.904
C29	[c](:a)(:a)-C	0.136	3.509
C30	[c](:a)(:a)-N	0.4619	4.067
C31	[c](:a)(:a)-O	0.5437	3.853
C32	[c](:a)(:a)-S	0.1893	2.673
C33	[c](:a)(:a)=[C,N,O]	-0.8186	3.135
C34	[C](=C)(a)[A;!#1]	0.264	4.305
C35	[C](=C)(c)a	0.264	4.305
C36	[CH1](=C)a	0.264	4.305
C37	[C]=c	0.264	4.305
C38	[CX4][A;!C;!N;!O;!P;!S;!F;!Cl;!Br;!I;!#1]	0.2148	2.693
C39	[#6]	0.08129	3.243

H1	[#1][#6,#1]	0.123	1.057
H2	[#1]O[CX4,c]	-0.2677	1.395
H3	[#1]O[!C;!N;!O;!S]	-0.2677	1.395
H4	[#1][!C;!N;!O]	-0.2677	1.395
H5	[#1][#7]	0.2142	0.9627
H6	[#1]O[#7]	0.2142	0.9627
H7	[#1]OC=[#6,#7,O,S]	0.298	1.805
H8	[#1]O[O,S]	0.298	1.805
H9	[#1]	0.1125	1.112

N1	[NH2+0][A;!#1]	-1.019	2.262
N2	[NH+0]([A;!#1])[A;!#1]	-0.7096	2.173
N3	[NH2+0]a	-1.027	2.827
N4	[NH1+0]([!#1;A,a])a	-0.5188	3
N5	[NH+0]=[!#1;A,a]	0.08387	1.757
N6	[N+0](=[!#1;A,a])[!#1;A,a]	0.1836	2.428
N7	[N+0]([A;!#1])([A;!#1])[A;!#1]	-0.3187	1.839
N8	[N+0](a)([!#1;A,a])[A;!#1]	-0.4458	2.819
N9	[N+0](a)(a)a	-0.4458	2.819
N10	[N+0]#[A;!#1]	0.01508	1.725
N11	[NH3,NH2,NH;+,+2,+3]	-1.95
N12	[n+0]	-0.3239	2.202
N13	[n;+,+2,+3]	-1.119
N14	[NH0;+,+2,+3]([A;!#1])([A;!#1])([A;!#1])[A;!#1]	-0.3396	0.2604
N15	[NH0;+,+2,+3](=[A;!#1])([A;!#1])[!#1;A,a]	-0.3396	0.2604
N16	[NH0;+,+2,+3](=[#6])=[#7]	-0.3396	0.2604
N17	[N;+,+2,+3]#[A;!#1]	0.2887	3.359
N18	[N;-,-2,-3]	0.2887	3.359
N19	[N;+,+2,+3](=[N;-,-2,-3])=N	0.2887	3.359
N20	[#7]	-0.4806	2.134

O1	[o]	0.1552	1.08
O2	[OH,OH2]	-0.2893	0.8238
O3	[O]([A;!#1])[A;!#1]	-0.0684	1.085
O4	[O](a)[!#1;A,a]	-0.4195	1.182
O5	[O]=[#7,#8]	0.0335	3.367
O6	[OX1;-,-2,-3][#7]	0.0335	3.367
O7	[OX1;-,-2,-2][#16]	-0.3339	0.7774
O8	[O;-0]=[#16;-0]	-0.3339	0.7774
O9	[O-]C(=O)	-1.326		"order flip here intentional"
O10	[OX1;-,-2,-3][!#1;!N;!S]	-1.189	0
O11	[O]=c	0.1788	3.135
O12	[O]=[CH]C	-0.1526	0
O13	[O]=C(C)([A;!#1])	-0.1526	0
O14	[O]=[CH][N,O]	-0.1526	0
O15	[O]=[CH2]	-0.1526	0
O16	[O]=[CX2]=O	-0.1526	0
O17	[O]=[CH]c	0.1129	0.2215
O18	[O]=C([C,c])[a;!#1]	0.1129	0.2215
O19	[O]=C(c)[A;!#1]	0.1129	0.2215
O20	[O]=C([!#1;!#6])[!#1;!#6]	0.4833	0.389
O21	[#8]	-0.1188	0.6865

F	[#9-0]	0.4202	1.108
Cl	[#17-0]	0.6895	5.853
Br	[#35-0]	0.8456	8.927
I	[#53-0]	0.8857	14.02
Hal1	[#9,#17,#35,#53;-]	-2.996
Hal2	[#53;+,+2,+3]	-2.996
Hal3	[+;#3,#11,#19,#37,#55]	-2.996		"Footnote h indicates these should be here?"

P	[#15]	0.8612	6.92
S1	[S;-,-2,-3,-4,+1,+2,+3,+5,+6]	-0.0024	7.365	"Order flip here is intentional"
S2	[S-0]=[N,O,P,S]	-0.0024	7.365	"Expanded definition of (pseudo-)ionic S"
S3	[S;A]	0.6482	7.591	"Order flip here is intentional"
S4	[s;a]	0.6237	6.691

Me1	[#3,#11,#19,#37,#55]	-0.3808	5.754
Me2	[#4,#12,#20,#38,#56]	-0.3808	5.754
Me3	[#5,#13,#31,#49,#81]	-0.3808	5.754
Me4	[#14,#32,#50,#82]	-0.3808	5.754
Me5	[#33,#51,#83]	-0.3808	5.754
Me6	[#34,#52,#84]	-0.3808	5.754

Me7	[#21,#22,#23,#24,#25,#26,#27,#28,#29,#30]	-0.0025
Me8	[#39,#40,#41,#42,#43,#44,#45,#46,#47,#48]	-0.0025
Me9	[#72,#73,#74,#75,#76,#77,#78,#79,#80]	-0.0025
