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126 lines
4.1 KiB
Plaintext
Executable File
126 lines
4.1 KiB
Plaintext
Executable File
#
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# Copyright (C) 2002-2012 Greg Landrum and Rational Discovery LLC
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# This file is part of the RDKit.
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# The contents are covered by the terms of the BSD license
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# which is included in the file license.txt, found at the root
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# of the RDKit source tree.
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#
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#ID SMARTS "log P" MR Notes/Questions
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C1 [CH4] 0.1441 2.503
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C1 [CH3]C 0.1441 2.503
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C1 [CH2](C)C 0.1441 2.503
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C2 [CH](C)(C)C 0 2.433
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C2 [C](C)(C)(C)C 0 2.433
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C3 [CH3][N,O,P,S,F,Cl,Br,I] -0.2035 2.753
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C3 [CH2X4]([N,O,P,S,F,Cl,Br,I])[A;!#1] -0.2035 2.753
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C4 [CH1X4]([N,O,P,S,F,Cl,Br,I])([A;!#1])[A;!#1] -0.2051 2.731
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C4 [CH0X4]([N,O,P,S,F,Cl,Br,I])([A;!#1])([A;!#1])[A;!#1] -0.2051 2.731
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C5 [C]=[!C;A;!#1] -0.2783 5.007
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C6 [CH2]=C 0.1551 3.513
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C6 [CH1](=C)[A;!#1] 0.1551 3.513
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C6 [CH0](=C)([A;!#1])[A;!#1] 0.1551 3.513
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C6 [C](=C)=C 0.1551 3.513
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C7 [CX2]#[A;!#1] 0.0017 3.888
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C8 [CH3]c 0.08452 2.464
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C9 [CH3]a -0.1444 2.412
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C10 [CH2X4]a -0.0516 2.488
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C11 [CHX4]a 0.1193 2.582
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C12 [CH0X4]a -0.0967 2.576
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C13 [cH0]-[A;!C;!N;!O;!S;!F;!Cl;!Br;!I;!#1] -0.5443 4.041
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C14 [c][#9] 0 3.257
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C15 [c][#17] 0.245 3.564
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C16 [c][#35] 0.198 3.18
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C17 [c][#53] 0 3.104
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C18 [cH] 0.1581 3.35
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C19 [c](:a)(:a):a 0.2955 4.346
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C20 [c](:a)(:a)-a 0.2713 3.904
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C21 [c](:a)(:a)-C 0.136 3.509
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C22 [c](:a)(:a)-N 0.4619 4.067
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C23 [c](:a)(:a)-O 0.5437 3.853
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C24 [c](:a)(:a)-S 0.1893 2.673
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C25 [c](:a)(:a)=[C,N,O] -0.8186 3.135
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C26 [C](=C)(a)[A;!#1] 0.264 4.305
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C26 [C](=C)(c)a 0.264 4.305
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C26 [CH1](=C)a 0.264 4.305
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C26 [C]=c 0.264 4.305
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C27 [CX4][A;!C;!N;!O;!P;!S;!F;!Cl;!Br;!I;!#1] 0.2148 2.693
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CS [#6] 0.08129 3.243
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H1 [#1][#6,#1] 0.123 1.057
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H2 [#1]O[CX4,c] -0.2677 1.395
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H2 [#1]O[!C;!N;!O;!S] -0.2677 1.395
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H2 [#1][!C;!N;!O] -0.2677 1.395
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H3 [#1][#7] 0.2142 0.9627
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H3 [#1]O[#7] 0.2142 0.9627
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H4 [#1]OC=[#6,#7,O,S] 0.298 1.805
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H4 [#1]O[O,S] 0.298 1.805
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HS [#1] 0.1125 1.112
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N1 [NH2+0][A;!#1] -1.019 2.262
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N2 [NH+0]([A;!#1])[A;!#1] -0.7096 2.173
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N3 [NH2+0]a -1.027 2.827
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N4 [NH1+0]([!#1;A,a])a -0.5188 3
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N5 [NH+0]=[!#1;A,a] 0.08387 1.757
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N6 [N+0](=[!#1;A,a])[!#1;A,a] 0.1836 2.428
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N7 [N+0]([A;!#1])([A;!#1])[A;!#1] -0.3187 1.839
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N8 [N+0](a)([!#1;A,a])[A;!#1] -0.4458 2.819
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N8 [N+0](a)(a)a -0.4458 2.819
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N9 [N+0]#[A;!#1] 0.01508 1.725
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N10 [NH3,NH2,NH;+,+2,+3] -1.95
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N11 [n+0] -0.3239 2.202
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N12 [n;+,+2,+3] -1.119
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N13 [NH0;+,+2,+3]([A;!#1])([A;!#1])([A;!#1])[A;!#1] -0.3396 0.2604
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N13 [NH0;+,+2,+3](=[A;!#1])([A;!#1])[!#1;A,a] -0.3396 0.2604
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N13 [NH0;+,+2,+3](=[#6])=[#7] -0.3396 0.2604
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N14 [N;+,+2,+3]#[A;!#1] 0.2887 3.359
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N14 [N;-,-2,-3] 0.2887 3.359
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N14 [N;+,+2,+3](=[N;-,-2,-3])=N 0.2887 3.359
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NS [#7] -0.4806 2.134
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O1 [o] 0.1552 1.08
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O2 [OH,OH2] -0.2893 0.8238
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O3 [O]([A;!#1])[A;!#1] -0.0684 1.085
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O4 [O](a)[!#1;A,a] -0.4195 1.182
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O5 [O]=[#7,#8] 0.0335 3.367
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O5 [OX1;-,-2,-3][#7] 0.0335 3.367
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O6 [OX1;-,-2,-2][#16] -0.3339 0.7774
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O6 [O;-0]=[#16;-0] -0.3339 0.7774
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O12 [O-]C(=O) -1.326 "order flip here intentional"
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O7 [OX1;-,-2,-3][!#1;!N;!S] -1.189 0
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O8 [O]=c 0.1788 3.135
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O9 [O]=[CH]C -0.1526 0
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O9 [O]=C(C)([A;!#1]) -0.1526 0
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O9 [O]=[CH][N,O] -0.1526 0
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O9 [O]=[CH2] -0.1526 0
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O9 [O]=[CX2]=O -0.1526 0
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O10 [O]=[CH]c 0.1129 0.2215
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O10 [O]=C([C,c])[a;!#1] 0.1129 0.2215
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O10 [O]=C(c)[A;!#1] 0.1129 0.2215
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O11 [O]=C([!#1;!#6])[!#1;!#6] 0.4833 0.389
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OS [#8] -0.1188 0.6865
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F [#9-0] 0.4202 1.108
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Cl [#17-0] 0.6895 5.853
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Br [#35-0] 0.8456 8.927
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I [#53-0] 0.8857 14.02
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Hal [#9,#17,#35,#53;-] -2.996
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Hal [#53;+,+2,+3] -2.996
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Hal [+;#3,#11,#19,#37,#55] -2.996 "Footnote h indicates these should be here?"
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P [#15] 0.8612 6.92
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S2 [S;-,-2,-3,-4,+1,+2,+3,+5,+6] -0.0024 7.365 "Order flip here is intentional"
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S2 [S-0]=[N,O,P,S] -0.0024 7.365 "Expanded definition of (pseudo-)ionic S"
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S1 [S;A] 0.6482 7.591 "Order flip here is intentional"
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S3 [s;a] 0.6237 6.691
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Me1 [#3,#11,#19,#37,#55] -0.3808 5.754
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Me1 [#4,#12,#20,#38,#56] -0.3808 5.754
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Me1 [#5,#13,#31,#49,#81] -0.3808 5.754
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Me1 [#14,#32,#50,#82] -0.3808 5.754
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Me1 [#33,#51,#83] -0.3808 5.754
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Me1 [#34,#52,#84] -0.3808 5.754
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Me2 [#21,#22,#23,#24,#25,#26,#27,#28,#29,#30] -0.0025
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Me2 [#39,#40,#41,#42,#43,#44,#45,#46,#47,#48] -0.0025
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Me2 [#72,#73,#74,#75,#76,#77,#78,#79,#80] -0.0025
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