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/fingerprint/inst/unitTests/bits.fps

http://github.com/rajarshi/cdkr
Unknown | 329 lines | 329 code | 0 blank | 0 comment | 0 complexity | f22df9f3397f61d3e9679ad049e14c83 MD5 | raw file
  1#FPS1
  2#num_bits=166
  3#software=OEChem/1.7.4 (20100809)
  4#type=RDMACCS-OpenEye/1
  5#source=bits.smi
  6#date=2011-06-01T12:49:56
  7010000000000000000000000000000000000000000 Fake-0 0
  8000000000008000000000000000000000000000000 Fake-43 43
  9000000000400000000000000000000000000000000 [Li] 34
 10000200000000000000000000000000000000000000 [Be] 9
 11000002000000000000000000000000000000000000 [B] 17
 12000000000000000000000000000000000000000001 [N] 160
 13000000000000000000000000000000000000000008 [O] 163
 14000000000002000000000000000000002000000000 [F] 41,133
 15000000000400000000000000000000000000000000 [Na] 34
 16000200000000000000000000000000000000000000 [Mg] 9
 17000002000000000000000000000000000000000000 [Al] 17
 18000008000000000000000000000000000000000000 [Si] 19
 19000000100000000000000000000000000000000000 [P] 28
 20000000000000000000008000000000000000000000 [S] 87
 21000000000000000000000000400000002000000000 [Cl] 102,133
 22000000000400000000000000000000000000000000 [K] 34
 23000200000000000000000000000000000000000000 [Ca] 9
 24100000000000000000000000000000000000000000 [Sc] 4
 25100000000000000000000000000000000000000000 [Ti] 4
 26400000000000000000000000000000000000000000 [V] 6
 27400000000000000000000000000000000000000000 [Cr] 6
 28400000000000000000000000000000000000000000 [Mn] 6
 29000100000000000000000000000000000000000000 [Fe] 8
 30000100000000000000000000000000000000000000 [Co] 8
 31000100000000000000000000000000000000000000 [Ni] 8
 32000800000000000000000000000000000000000000 [Cu] 11
 33000800000000000000000000000000000000000000 [Zn] 11
 34000002000000000000000000000000000000000000 [Ga] 17
 35040000000000000000000000000000000000000000 [Ge] 2
 36040000000000000000000000000000000000000000 [As] 2
 37040000000000000000000000000000000000000000 [Se] 2
 38000000000020000000000000000000002000000000 [Br] 45,133
 39000000000400000000000000000000000000000000 [Rb] 34
 40000200000000000000000000000000000000000000 [Sr] 9
 41100000000000000000000000000000000000000000 [Y] 4
 42100000000000000000000000000000000000000000 [Zr] 4
 43400000000000000000000000000000000000000000 [Nb] 6
 44400000000000000000000000000000000000000000 [Mo] 6
 45400000000000000000000000000000000000000000 [Tc] 6
 46000100000000000000000000000000000000000000 [Ru] 8
 47000100000000000000000000000000000000000000 [Rh] 8
 48000100000000000000000000000000000000000000 [Pd] 8
 49000800000000000000000000000000000000000000 [Ag] 11
 50000800000000000000000000000000000000000000 [Cd] 11
 51000002000000000000000000000000000000000000 [In] 17
 52040000000000000000000000000000000000000000 [Sn] 2
 53040000000000000000000000000000000000000000 [Sb] 2
 54040000000000000000000000000000000000000000 [Te] 2
 55000000040000000000000000000000002000000000 [I] 26,133
 56000000000400000000000000000000000000000000 [Cs] 34
 57000200000000000000000000000000000000000000 [Ba] 9
 58200000000000000000000000000000000000000000 [La] 5
 59200000000000000000000000000000000000000000 [Ce] 5
 60200000000000000000000000000000000000000000 [Pr] 5
 61200000000000000000000000000000000000000000 [Nd] 5
 62200000000000000000000000000000000000000000 [Pm] 5
 63200000000000000000000000000000000000000000 [Sm] 5
 64200000000000000000000000000000000000000000 [Eu] 5
 65200000000000000000000000000000000000000000 [Gd] 5
 66200000000000000000000000000000000000000000 [Tb] 5
 67200000000000000000000000000000000000000000 [Dy] 5
 68200000000000000000000000000000000000000000 [Ho] 5
 69200000000000000000000000000000000000000000 [Er] 5
 70200000000000000000000000000000000000000000 [Tm] 5
 71200000000000000000000000000000000000000000 [Yb] 5
 72200000000000000000000000000000000000000000 [Lu] 5
 73100000000000000000000000000000000000000000 [Hf] 4
 74400000000000000000000000000000000000000000 [Ta] 6
 75400000000000000000000000000000000000000000 [W] 6
 76400000000000000000000000000000000000000000 [Re] 6
 77000100000000000000000000000000000000000000 [Os] 8
 78000100000000000000000000000000000000000000 [Ir] 8
 79000100000000000000000000000000000000000000 [Pt] 8
 80000800000000000000000000000000000000000000 [Au] 11
 81000800000000000000000000000000000000000000 [Hg] 11
 82040002000000000000000000000000000000000000 [Tl] 2,17
 83040000000000000000000000000000000000000000 [Pb] 2
 84040000000000000000000000000000000000000000 [Bi] 2
 85000000000400000000000000000000000000000000 [Fr] 34
 86000200000000000000000000000000000000000000 [Ra] 9
 87080000000000000000000000000000000000000000 [Ac] 3
 88080000000000000000000000000000000000000000 [Th] 3
 89080000000000000000000000000000000000000000 [Pa] 3
 90080000000000000000000000000000000000000000 [U] 3
 91080000000000000000000000000000000000000000 [Np] 3
 92080000000000000000000000000000000000000000 [Pu] 3
 93080000000000000000000000000000000000000000 [Am] 3
 94080000000000000000000000000000000000000000 [Cm] 3
 95080000000000000000000000000000000000000000 [Bk] 3
 96080000000000000000000000000000000000000000 [Cf] 3
 97080000000000000000000000000000000000000000 [Es] 3
 98080000000000000000000000000000000000000000 [Fm] 3
 99080000000000000000000000000000000000000000 [Md] 3
100080000000000000000000000000000000000000000 [No] 3
1010a0000000000000000000000000000000000000000 [Lr] 3,1
102000000000000000000000000000000000000000016 c1ccccc1 161,162,164
103000000000000000000000000000000100000010036 c1ccccc1.c1ccccc1 124,144,161,162,164,165
104000000100000000000000000020000000001000016 c1ccccp1 28,97,136,161,162,164
10500000000000000010000048000000000000100001a c1ccco1 56,82,95,163,136,161,164
106000000000800000000008480000000000001000012 c1cccs1 35,82,87,95,136,161,164
107040000000000000000000480000000000001000012 [se]1cccc1 2,82,95,136,161,164
108040000000000000000000480000000000001000012 [te]1cccc1 2,82,95,136,161,164
109000400000000000000000000000020000000040010 C1CCC1 10,117,146,164
110800400000004280038500020000080090621400011 N1NNN1 7,10,42,51,53,67,68,69,76,78,93,119,120,123,129,130,136,141,150,160,164
1110010800000000000500220302000000a000418a009 ON(C)C 12,23,68,70,73,85,92,93,101,121,123,138,147,148,157,159,160,163
1120010840000100000503400602400c04b0065082019 On1cncccc1 12,18,23,44,68,70,74,76,77,93,94,98,101,118,119,120,121,123,126,136,138,141,142,147,157,160,163,164
1130010800000100001400400302600800b000108b01d c1ccon(C)c1 12,23,44,56,70,74,92,93,97,98,101,119,120,121,123,136,147,156,157,159,160,162,163,164
1140010840000000001410004a03401810b008108181b c1cccon2c13.c2cc3 12,18,23,56,64,70,82,93,95,98,100,101,104,112,119,120,121,123,136,143,147,155,156,160,161,163,164
1150010000000000140400220302000400a000018a009 O=[N+](C)C 12,48,62,70,73,85,92,93,101,118,121,123,147,148,157,159,160,163
1160010800002000100502000302000400a000408a009 O[N+](=C)C 12,23,33,48,68,70,77,92,93,101,118,121,123,138,147,157,159,160,163
11700200000000000001c008000000000080400000000 SS 13,66,67,68,87,123,130
118004000000004000000000000000200040404025008 OC(O)O 14,42,105,122,130,138,145,156,158,163
119004000000004000000000000000200040404025208 O=C(O)O 14,42,105,122,130,138,145,153,156,158,163
120004000000004000000000000000200040404025208 OC(=O)O 14,42,105,122,130,138,145,153,156,158,163
121004000000004000000000000000200040404025208 OC(O)=O 14,42,105,122,130,138,145,153,156,158,163
12200400000000000018000048000028144004102421a c1coc(=O)o1 14,56,71,82,95,105,112,119,122,126,136,142,145,153,158,161,163,164
123008020000000000100002000001000000001041118 C1CO1 15,21,56,85,108,136,146,152,156,163,164
124000020000000000000000000000020000000040010 C1CC1 21,117,146,164
125000000000200000000000000040000000000000000 C=C 33,98
126000001000000000000000000000000000000000000 C#C 16
127000004000000000000000000000020800100040010 C1CCCCCC1 18,117,127,128,146,164
12800000000000000000000000000082e800100148400 CCCCCCC 107,113,114,115,117,127,128,146,148,154,159
129000010000214000000080808042010000404403809 C=C(N)O 20,33,42,44,75,83,91,98,109,116,130,138,150,155,156,157,160,163
130000000000220000000080000040400002000000016 C=C(c1ccccc1)Br 33,45,75,98,106,133,161,162,164
131000040000004000000000800002210040404407809 NC(O)O 22,42,83,105,109,116,122,130,138,150,155,156,157,158,160,163
132000040000004000000000800002210040404407a09 NC(=O)O 22,42,83,105,109,116,122,130,138,150,153,155,156,157,158,160,163
133000040000004000000200000002250040404405809 N=C(O)O 22,42,77,105,109,116,118,122,130,138,150,155,156,158,160,163
1340000400000000801018004e80132936d006110dd1b CCOc1nnc(o1)C 22,51,56,64,79,82,91,93,94,95,96,105,108,109,112,113,116,119,120,122,123,125,126,136,141,142,148,152,154,155,156,158,159,160,161,163,164
135000000010004000000100800000200000420402801 NC(N)N 24,42,76,83,105,130,141,150,155,157,160
13600000002000002000008008604012040014484101c C1CC2=CC(C1C2)O 25,49,75,89,90,95,98,104,117,126,128,138,142,146,151,156,162,163,164
137000000080004000000100a00080000000420402501 NCN 27,42,76,81,83,99,130,141,150,152,154,157,160
138000000080004000000100a00080000000420402501 NC([H])N 27,42,76,81,83,99,130,141,150,152,154,157,160
139000000080004000000100a00080000000420402501 NC([H])([H])N 27,42,76,81,83,99,130,141,150,152,154,157,160
140000008200000000000022010008000000010188000 C[Si](C)(C)C 19,29,73,85,92,111,140,147,148,159
141000000400002000010000820000000082000400001 NF 30,41,68,83,93,123,133,150,160
142000000800100000014008830000000080000408001 CSN 31,32,66,68,83,87,92,93,123,150,159,160
14300000000010000001c008820000000080400400001 NS 32,66,67,68,83,87,93,123,130,150,160
144000000000100000014018020000040080000400001 N=S 32,66,68,72,87,93,118,123,150,160
145000000000200000000000000040000000000000000 C=C 33,98
146000000000200000000000000040000000000000000 [H]C([H])=C([H])[H] 33,98
147000000000200000000200000000040000000400001 C=N 33,77,118,150,160
148000000000000000000200000000040000000400001 [CH]=N 77,118,150,160
149000000000000000000200000000040000000400001 [CH]=N 77,118,150,160
15000000000080000000000a480000020000103040110 S1CCCC1 35,82,85,87,95,117,128,136,137,146,152,164
15100000000080000000000a480000020000103040110 S1C([H])C([H])C([H])C1 35,82,85,87,95,117,128,136,137,146,152,164
15200000000080000000000a480000020000103040110 S1CCCC1[H] 35,82,85,87,95,117,128,136,137,146,152,164
153000000000800000000008480000000000001000012 s1cccc1 35,82,87,95,136,161,164
154000000001004000000100800002210000424403809 NC(O)N 36,42,76,83,105,109,116,130,138,141,150,155,156,157,160,163
155000000001004000000300800002250000424403809 N=C(O)N 36,42,76,77,83,105,109,116,118,130,138,141,150,155,156,157,160,163
156000000001004000000100800002210000420402a09 NC(=O)N 36,42,76,83,105,109,116,130,141,150,153,155,157,160,163
157000000801940300015d08da0012291495461402a1b c1(nc(=O)[nH]s1)N 31,32,35,36,46,52,53,64,66,68,76,78,79,80,82,83,87,93,95,96,105,109,112,116,119,120,123,126,130,132,134,136,141,142,150,153,155,157,160,161,163,164
15800000000200400000010080000000000042040a801 NC(C)N 37,42,76,83,130,141,150,155,157,159,160
15900000000200400000030080000004000042040a801 N=C(C)N 37,42,76,77,83,118,130,141,150,155,157,159,160
160000010002214000000180800040000000420402801 NC(=C)N 20,33,37,42,44,75,76,83,98,130,141,150,155,157,160
161000000802940080025d08ca0000080095221402813 c1c(nns1)N 31,32,35,37,46,51,64,66,69,76,78,79,82,83,87,93,95,119,120,123,129,132,134,136,141,150,155,157,160,161,164
162000000002000080011d004e0010080090021408a1b Cc1[nH]nc(n1)C=O 37,51,64,68,76,78,79,82,93,94,95,96,119,120,123,136,141,150,153,155,159,160,161,163,164
16300000000c080411a1401800020820008820c0a4008 OS(=O)(=O)[O-] 38,39,47,48,54,57,59,60,66,68,72,87,101,105,111,123,129,135,138,139,145,147,158,163
16400000000c080401a140180002002000802040a4008 OS(=O)[O] 38,39,47,54,57,59,60,66,68,72,87,101,105,123,129,138,145,147,158,163
16500000000c080541a14018202a08220088e060e4508 C(CS(=O)(=O)O)S 38,39,47,50,52,54,57,59,60,66,68,72,81,87,89,101,103,105,111,117,123,129,130,131,135,137,138,145,146,147,152,154,158,163
16600000000800000001c008000200000080404000008 S-O 39,66,67,68,87,101,123,130,138,163
16700000000800000001c008000200000080404000008 [H]S-O[H] 39,66,67,68,87,101,123,130,138,163
168000000000001000000000000000000000000000001 C#N 40,160
169000000000200000000200000000040000000400001 C=N 33,77,118,150,160
170000000000200000000200000000040000000400001 [H]C=N[H] 33,77,118,150,160
171000000000200000000200000000040000000400001 [H]C([H])=N[H] 33,77,118,150,160
172000000080004000000000a00083010000404403509 NCO 27,42,81,83,99,108,109,116,130,138,150,152,154,156,157,160,163
173000000080004000000000a00083010000404403509 [H][NH]CO 27,42,81,83,99,108,109,116,130,138,150,152,154,156,157,160,163
174000000080004000000000a00083010000404403509 [H][N]([H])CO 27,42,81,83,99,108,109,116,130,138,150,152,154,156,157,160,163
175000000000210000000000800040000000000402001 C=CN 33,44,83,98,150,157,160
176000000000210000000200000040040000000400001 C=C=N 33,44,77,98,118,150,160
177000000080044000000008a00080000000400402501 SCN 27,42,46,81,83,87,99,130,150,152,154,157,160
178000080008044000054008820200000280600400009 SON 23,39,42,46,66,68,70,83,87,93,101,123,125,129,130,150,160,163
179000000000040000000018800000000000000402001 S=CN 46,72,83,87,150,157,160
180000000000044000000208000000040000400400001 SC=N 42,46,77,87,118,130,150,160
181000000000040000000218000000040000000400001 S=C=N 46,72,77,87,118,150,160
1820010800088400410550484a02400816b024108001b c1ccc[sH]1On1cccc1 12,23,35,39,46,50,60,64,66,68,70,74,82,87,93,95,98,101,112,119,120,121,123,125,126,129,136,142,147,160,161,163,164
183000100400000010000000000400000082000000000 Cl[Rh+2] 8,30,48,102,123,133
184000000000000010000000000000000000000000008 [O-2] 48,163
185000000000000010000008000000000000000000000 [35S-2] 48,87
186000100000000010000000000000000000000000000 [Pt+2] 8,48
1870000000002000200000a0000040000000000108000 C=C(C)C 33,49,73,75,98,148,159
188000000000200020000080000040000000000008016 C=C(C)c1ccccc1 33,49,75,98,159,161,162,164
189000000008000040014008010200000080004008008 CSO 39,50,66,68,87,92,101,123,138,159,163
19000000000800004841400810020000008000400001e c1ccccc1SO 39,50,58,63,66,68,80,87,101,123,138,161,162,163,164
191000000000000080018000820000000080420400001 NN 51,67,68,83,93,123,130,141,150,160
192000000000000080018000820000000080420400001 [H]NN[H] 51,67,68,83,93,123,130,141,150,160
193000000000000080018000820000000080420400001 [H]N([H])N([H])[H] 51,67,68,83,93,123,130,141,150,160
194000000000000080018000020000040080420400001 N=N 51,67,68,93,118,123,130,141,150,160
195000000000000080018000020000040080420400001 N=N[H] 51,67,68,93,118,123,130,141,150,160
196000000000000080018000020000040080420400001 [H]N=N[H] 51,67,68,93,118,123,130,141,150,160
197000000000000080000000020000000080020000001 N#N 51,93,123,141,160
198000000000000080001000020020080090021000017 c1cnncc1 51,64,93,97,119,120,123,136,141,160,161,162,164
199000000000000100000800a02884020000422442501 NCCCN 52,79,81,83,89,99,103,110,117,130,137,141,146,150,152,154,157,160
200000000000000100000800a02884020000422442501 N([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])([H]) 52,79,81,83,89,99,103,110,117,130,137,141,146,150,152,154,157,160
201000000001004100001900009032291418465425a1f c1c([nH]c(=O)[nH]c1=O)O 36,42,52,64,76,79,88,91,96,97,105,109,112,116,119,120,126,130,135,136,138,141,142,145,150,153,155,156,158,160,161,162,163,164
202000000000000200080000200801020000c06045508 OCCO 53,71,81,103,108,117,130,131,137,138,146,152,154,156,158,163
203000000002002300001d044c8132791512461400a1f c1[nH]c2c(n1)[nH]c(nc2=O)F 37,41,52,53,64,76,78,79,82,86,91,94,95,96,97,100,104,105,106,109,112,116,119,120,124,126,130,133,136,141,142,150,153,155,160,161,162,163,164
204000000008004400214008000200000080604004008 OSO 39,42,54,57,66,68,87,101,123,129,130,138,158,163
2050000800000048000700000302000000a060408e009 ON(O)C 23,42,55,68,69,70,92,93,101,121,123,129,130,138,147,157,158,159,160,163
2060000800000048000700000202000000a560408681f ON(O)c1ccccc1 23,42,55,68,69,70,93,101,121,123,129,130,132,134,138,147,155,157,158,160,161,162,163,164
20700000000000000010000200002102080090304111c O1CCCCC1 56,85,97,108,117,127,128,131,136,137,146,152,156,162,163,164
20800000000000000010000048000000000000100001a o1cccc1 56,82,95,136,161,163,164
209080000100000000214008000000000080200000000 PS[U] 3,28,57,66,68,87,123,129
210000000000000008400008100000000000000000016 Sc1ccccc1 58,63,80,87,161,162,164
211000000000000000804018000200000080000000008 S=O 59,66,72,87,101,123,163
21200000000800000001c008000200000080404000008 SO 39,66,67,68,87,101,123,130,138,163
213000000088040641a14018a40a80000080e04486509 C(N)S(=O)O 27,39,46,50,53,54,57,59,60,66,68,72,81,83,87,94,99,101,103,123,129,130,131,138,147,150,152,154,157,158,160,163
21400000000000000100002a010000000000010188000 CS(C)C 60,73,85,87,92,140,147,148,159
215000000400820449e0401c58060860008a28128401a c1c(c(sc1S(=O)(=O)Cl)Br)Br 30,35,45,50,54,57,58,59,60,63,66,72,80,82,86,87,95,101,102,105,106,111,123,129,133,135,136,143,147,149,158,161,163,164
2160000000008400021010085c000008011000180081b c1cc(oc1)c2nccs2 35,46,56,61,64,80,82,87,94,95,119,120,124,136,151,155,160,161,163,164
217000020000000002002000000048000000000008016 CC1(C=C1)c2ccccc2 21,61,65,98,111,159,161,162,164
218000000000000004050000020200040080000400009 N=O 62,68,70,93,101,118,123,150,160,163
2190010800000000140414400202300c14b026108401f c1c[n+](=O)ccn1[O-] 12,23,48,62,64,70,74,78,93,96,97,101,112,118,119,120,121,123,126,129,136,141,142,147,158,160,161,162,163,164
220000020000000008000008102800000000000040010 C1CC1S 21,63,80,87,89,103,146,164
22100000000000000850000858000000000000100001a c1cocc1S 56,58,63,80,82,87,95,136,161,163,164
22288042000080000b0140083028000a08801030c0110 C1CC1S1[U]CC1 3,7,10,21,35,60,61,63,66,68,80,81,87,89,103,117,119,123,127,128,136,137,146,147,152,164
223000000000000000002020000008000000010108000 CC(C)(C)C 65,73,111,140,148,159
22400000010000000001c008000000000080400000000 PS 28,66,67,68,87,123,130
225000000000100000014018020000040080000400001 S=N 32,66,68,72,87,93,118,123,150,160
22600000000880004010400800026008008000100101c c1ccosc1 35,39,50,56,66,87,97,98,101,119,123,136,156,162,163,164
227000000100000000018000000000000080400000000 PP 28,67,68,123,130
228000000100000000018000000000000080400000000 P=P 28,67,68,123,130
229000000500002000010000000000000082000000000 PF 28,30,41,68,123,133
230000000100000000018000000200000080404000008 PO 28,67,68,101,123,130,138,163
231000000100000000010000000200000080000000008 P=O 28,68,101,123,163
232000000100000000000000010000000000000008000 PC 28,92,159
233000000100004000038000020000000080600400001 PNP 28,42,67,68,69,93,123,129,130,150,160
234000000100000000018000820000000080400400001 [H]NP 28,67,68,83,93,123,130,150,160
2350000800000000940e10400202200d14b02e128481f c1cc[n+](=O)n(c1)[O-] 23,48,51,62,64,69,70,71,74,93,97,101,112,116,118,119,120,121,123,126,129,136,141,142,143,147,149,155,158,160,161,162,163,164
236000000002000200141d00ce02100800956a160281b c1(c(non1)N)N 37,53,56,64,70,76,78,79,82,83,93,94,95,96,101,119,120,123,129,130,132,134,136,141,143,149,150,155,157,160,161,163,164
237080000000000200090000000200000080604004008 O[U][Np]O 3,53,68,71,101,123,129,130,138,158,163
238000000000000000000020000000002000000108400 CCC 73,113,148,154,159
239000000000000000000020000000002000000108400 C([2H])([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] 73,113,148,154,159
240000000000000000000008200800026000000048500 SCCC 81,87,103,113,114,117,146,152,154,159
24100802000000000000004301008000c0300010ca111 CN1CC1 15,21,74,84,85,92,99,114,115,120,121,136,146,147,152,157,159,160,164
242008020000000000000002200080000010001442111 [H]N1CC1 15,21,81,85,99,120,136,146,150,152,157,160,164
243000000000600000000080000040000000000008000 C=C([Li])C 33,34,75,98,159
244000000000400000000020000000000000000108000 CC([Li])C 34,73,148,159
245000000000200000000000000040000000000008000 C=C([H])C 33,98,159
246400100000000200010400820000000080620400001 N[Fe][W]N 6,8,53,68,78,83,93,123,129,130,141,150,160
2470000000000000000014414800840a01300230c2513 n12cccc1.C2C3.n13cccc1 64,74,78,82,84,95,99,110,117,119,120,121,124,136,137,141,146,147,152,154,157,160,161,164
2480000000000000000004434800840a08301230c2511 N12CCCC1.C2C3.N13CCCC1 74,78,82,84,85,95,99,110,117,119,120,121,127,128,136,137,141,146,147,152,154,157,160,164
24900000010810030021c808820200010280620400009 NSOPN 28,32,39,52,53,57,66,67,68,79,83,87,93,101,116,123,125,129,130,141,150,160,163
2500000000000000000018414800840a01300230c2513 n12cccc1.C2CC3.n13cccc1 64,74,79,82,84,95,99,110,117,119,120,121,124,136,137,141,146,147,152,154,157,160,161,164
2510000000000000000008434800840a08301230c2511 N12CCCC1.C2CC3.N13CCCC1 74,79,82,84,85,95,99,110,117,119,120,121,127,128,136,137,141,146,147,152,154,157,160,164
252000000000000000000008200000002000000008500 SC(C)[H] 81,87,113,152,154,159
253000000080002000000000a00080000002000402501 NCF 27,41,81,83,99,133,150,152,154,157,160
254000000000002000000000010000000002000008000 [H]CF 41,92,133,159
255000000000002000000000000000002002000008500 CCF 41,113,133,152,154,159
256000000080002000000000000000000002000000500 FCF 27,41,133,152,154
257000000000000000000022010000000200000109008 COC 73,85,92,125,148,156,159,163
258000000080002000000002010001004202000009508 COCF 27,41,85,92,108,114,125,133,152,154,156,159,163
259000000000200000000000010040000200000009008 COC=C 33,92,98,125,156,159,163
260000001000000000000000010000000200000009008 COC#C 16,92,125,156,159,163
261000020000002000000004000000400002000040010 FC1CC1 21,41,86,106,133,146,164
262000020000000000000004000400400002000040010 ClC1CC1 21,86,102,106,133,146,164
263000020000020000000004000000400002000040010 BrC1CC1 21,45,86,106,133,146,164
264000020040000000000004000000400002000040010 [I]C1CC1 21,26,86,106,133,146,164
265000000100004000018000a22800002080600408501 NPPCC 28,42,67,68,81,83,89,93,103,113,123,129,130,150,152,154,159,160
266000000100004000018000202a00002080604008508 OPPCC 28,42,67,68,81,89,101,103,113,123,129,130,138,152,154,159,163
267000000100000000018000820000000080600408001 NPP=CC 28,67,68,83,93,123,129,130,150,159,160
268000000100004000018000830000000080600408001 NPPC[H] 28,42,67,68,83,92,93,123,129,130,150,159,160
269000000500020000018000200800002082600008500 BrPPCC 28,30,45,67,68,81,103,113,123,129,130,133,152,154,159
27080040000000000000000020288402c01000144a911 CC1CCN1 7,10,81,89,99,103,110,114,115,117,120,136,146,150,152,155,157,159,160,164
271800400000000200000000246884020050405447b19 C1CN[C@H]1C(=O)O 7,10,53,81,89,90,94,99,103,110,117,120,122,130,136,138,146,150,152,153,155,156,157,158,160,163,164
27200002000000100000240080280c000001020442811 C1CC1(C#N)N 21,40,65,78,83,89,103,110,111,132,141,146,150,155,157,160,164
273000000100004000010000222000042080600408501 N=PPCC 28,42,68,81,89,93,113,118,123,129,130,150,152,154,159,160
274000000100000000010000822000002080200408501 NP=PCC 28,68,83,89,93,113,123,129,150,152,154,159,160
275000000100000000010000200200002080200008508 O=PPCC 28,68,81,101,113,123,129,152,154,159,163
2760000001000802000900000062092022c860c0ad708 CCOP(=O)(C(=O)O)O 28,47,53,68,71,89,90,101,105,108,111,113,122,123,125,129,130,135,138,139,145,147,152,153,154,156,158,159,163
277000480000000000050200026204060081004040819 C1CC(=NO)C1 10,23,68,70,77,89,90,93,101,110,117,118,123,132,138,146,155,160,163,164
278000000000840200000408fce88e8b801042344ab19 CC1(NCCS1)C(=O)N 35,46,53,78,80,81,82,83,87,89,90,91,94,95,99,103,107,109,110,111,115,116,117,119,120,130,136,137,141,146,150,152,153,155,157,159,160,163,164
2790000000800000001000026c68870b0010903443119 C1COCN1 27,56,81,82,85,89,90,94,95,99,103,108,109,110,116,117,119,120,128,131,136,137,146,150,152,156,157,160,163,164
280000400000000008000008106800020000000040010 C1CC(C1)S 10,63,80,87,89,90,103,117,146,164
281000020000200020000080206041000000104201518 C=C1CC1CO 21,33,49,75,81,89,90,98,108,128,138,149,152,154,156,163,164
282000020000000000000004206409400002104201518 C1C(C1(Cl)Cl)CO 21,81,86,89,90,102,106,108,111,128,133,138,149,152,154,156,163,164
2830000040000100001002000080420d001000100b819 c1cccoc(C)n1 18,44,56,77,91,98,109,116,118,119,120,136,155,156,157,159,160,163,164
284000000100000000000000010000000000000008000 PC 28,92,159
285000000100000000000000010000000000000008000 P[CH3] 28,92,159
286000000100000000000000010000000000000008000 P[C]([H])([H])[H] 28,92,159
287000000100200000000000000000000000000000000 P=C 28,33
288000000100000000000000020000000080000000001 [P]#[N] 28,93,123,160
289000000100000000000000020000000080000000001 P#N 28,93,123,160
290000000000000000000000000000000000000400001 [H]N[H] 150,160
2910000000000000000010416c08850200308070c351b c1cccn1CCO 64,74,81,82,84,94,95,99,103,108,110,117,120,121,131,136,137,138,146,147,152,154,156,157,160,161,163,164
29200000008004000000104b68209100003000708351b c1cccn1CSCO 27,46,64,74,81,82,84,85,87,89,95,96,99,108,120,121,136,137,138,147,152,154,156,157,160,161,163,164
293000000080044000000008a00080000000400402501 SCN 27,42,46,81,83,87,99,130,150,152,154,157,160
29400000000000000000104148008000203000108a513 CCn1cccc1 64,74,82,84,95,99,113,120,121,136,147,152,154,157,159,160,161,164
29500000000000000000000081000000000000040a001 [H]CN 83,92,150,157,159,160
296000000000044000000208000000040000400400001 SC=N 42,46,77,87,118,130,150,160
297000004000000000000000000000020800100040010 C1CCCCCC1 18,117,127,128,146,164
298000000000000000000000000100020800100040010 C1CCCCCCC1 100,117,127,128,146,164
299000000000000000000000000100020800100040010 C1CCCCCCCC1 100,117,127,128,146,164
300000000000000000000000000100020800100040010 C1CCCCCCCCC1 100,117,127,128,146,164
301000000000000000000000000100020800100040010 C1CCCCCCCCCC1 100,117,127,128,146,164
302000000000000000000000000100020800100040010 C1CCCCCCCCCCC1 100,117,127,128,146,164
303000000000000000000000000100020800100040010 C1CCCCCCCCCCCC1 100,117,127,128,146,164
304000000000000000000000000100020800100040010 C1CCCCCCCCCCCCC1 100,117,127,128,146,164
305000000000000000000000000000020800100040010 C1CCCCCCCCCCCCCC1 117,127,128,146,164
306000000000000000000000000000020800100040010 C1CCCCCCCCCCCCCCC1 117,127,128,146,164
307000000080004000000008200001000000404001508 S[CH2]O 27,42,81,87,108,130,138,152,154,156,163
308000000000000000000000000000000000004001008 [H][CH]O 138,156,163
309000000100000000000000200000002000000008500 CCP 28,81,113,152,154,159
310000000000000000000000000000000000000008000 C[CH][2H] 159
31100000000000000000002201000000000000050a001 [H]N(C)C 73,85,92,148,150,157,159,160
312000000000000010000000000000000000004000008 [O-][2H] 48,138,163
313000000000800000000008580100180100001000012 c1csc2c1csc2 35,80,82,87,95,100,104,119,124,136,161,164
314000400000200020000080202041000800004001518 C=C1CC(C1)CO 10,33,49,75,81,89,98,108,127,138,152,154,156,163,164
31580040000000000010000000000182a800901849518 CCC1CCO1 7,10,56,107,108,113,115,117,127,128,131,136,146,151,152,154,156,159,163,164
31600802000000000010200000000982e800901949518 CCCC1(CO1)C 15,21,56,65,107,108,111,113,114,115,117,127,128,131,136,146,148,151,152,154,156,159,163,164
317000020000200000000000000040020800100040410 C=CCCC1CC1 21,33,98,117,127,128,146,154,164
318000000000200000000000000000000000000000208 O=C 33,153,163
319000000000200000000000000000000008000004228 O=C.O=C 33,135,153,158,163,165
320080000000004380038d00020020080090621400015 N1NN[U]NN1 3,42,51,52,53,67,68,69,76,78,79,93,97,119,120,123,129,130,136,141,150,160,162,164
321000000000000000000008000000000000000000000 S[CH][2H] 87
322000000000000000000000000000000000004000008 [OH] 138,163
323000000000000000000000000000000000004000008 [O][3H] 138,163
324000000000000000000000000000000000004000008 [3H][O][3H] 138,163
325000000000000000000000000000000000000108000 CC 148,159
326000000000000000000020000000002000000108400 CCC 73,113,148,154,159
327000000000000000000000000000026000000148400 CCCC 113,114,117,146,148,154,159
328000000000000000000000000000000000000108020 C.C.C.C.C.C.C.C.C.C.C.C 148,159,165
329000000000000000000000000000000000000108000 C1.C1 148,159