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/data/big.smi

http://github.com/rajarshi/cdkr
Unknown | 277 lines | 277 code | 0 blank | 0 comment | 0 complexity | 59204abc101eeae83588057382c5262d MD5 | raw file
  1C(Br)(Cl)(Cl)Cl	dan001.sdf
  2ClC(F)(F)F	dan002.sdf
  3C(Cl)(Cl)(Cl)Cl	dan003.sdf
  4C(F)(F)(F)F	dan004.sdf
  5BrC(Br)Br	dan005.sdf
  6C(Cl)(F)F	dan006.sdf
  7C(Cl)(Cl)F	dan007.sdf
  8C(Cl)(Cl)Cl	dan008.sdf
  9C(F)(F)F	dan009.sdf
 10C(Br)Br	dan010.sdf
 11C(Cl)Cl	dan011.sdf
 12C(F)F	dan012.sdf
 13C(I)I	dan013.sdf
 14O=C	dan014.sdf
 15C(=O)O	dan015.sdf
 16CBr	dan016.sdf
 17CCl	dan017.sdf
 18CF	dan018.sdf
 19CI	dan019.sdf
 20CO	dan020.sdf
 21CS	dan021.sdf
 22C(C(F)(F)F)(Cl)(Cl)F	dan022.sdf
 23C(C(F)(F)F)(F)(F)F	dan023.sdf
 24C(C(Cl)Cl)(F)(F)F	dan024.sdf
 25C(=C(/Cl)Cl)/Cl	dan025.sdf
 26C(C=O)(Cl)(Cl)Cl	dan026.sdf
 27C(C(Cl)(Cl)Cl)(Cl)Cl	dan027.sdf
 28C(C(F)(F)F)(F)F	dan028.sdf
 29C(C(Br)Br)(Br)Br	dan029.sdf
 30C(CCl)(Cl)(Cl)Cl	dan030.sdf
 31C(C(Cl)Cl)(Cl)Cl	dan031.sdf
 32C=C(F)F	dan032.sdf
 33C(C(F)F)(F)F	dan033.sdf
 34C=CBr	dan034.sdf
 35CC(=O)Cl	dan035.sdf
 36CC(Cl)(Cl)Cl	dan036.sdf
 37C(CCl)(Cl)Cl	dan037.sdf
 38C=CF	dan038.sdf
 39CC(F)(F)F	dan039.sdf
 40CC(Br)Br	dan040.sdf
 41C(CBr)Br	dan041.sdf
 42C(C)(Cl)Cl	dan042.sdf
 43C(CCl)Cl	dan043.sdf
 44CC(F)F	dan044.sdf
 45C(CF)F	dan045.sdf
 46CC(=O)O	dan046.sdf
 47COC=O	dan047.sdf
 48CCBr	dan048.sdf
 49CCCl	dan049.sdf
 50CCF	dan050.sdf
 51CCI	dan051.sdf
 52COC	dan052.sdf
 53CCO	dan053.sdf
 54OCCO	dan054.sdf
 55CSC	dan055.sdf
 56CCS	dan056.sdf
 57CSSC	dan057.sdf
 58SCCS	dan058.sdf
 59CC(=C)Cl	dan059.sdf
 60C(C(CCl)Cl)Cl	dan060.sdf
 61C([C@@H](C)Cl)Cl	dan061.sdf
 62CC(=O)C	dan062.sdf
 63CCC=O	dan063.sdf
 64C[C@@H]1CO1	dan064.sdf
 65CCOC=O	dan065.sdf
 66CC(=O)OC	dan066.sdf
 67CCC(=O)O	dan067.sdf
 68C(CC)Br	dan068.sdf
 69CC(C)Cl	dan069.sdf
 70CCCCl	dan070.sdf
 71CC(C)I	dan071.sdf
 72CCCI	dan072.sdf
 73CC(C)O	dan073.sdf
 74CCOC	dan074.sdf
 75CCCO	dan075.sdf
 76C[C@@H](O)CO	dan076.sdf
 77C(CCO)O	dan077.sdf
 78CC(C)S	dan078.sdf
 79CCCS	dan079.sdf
 80c1ccco1	dan080.sdf
 81c1cccs1	dan081.sdf
 82C1C=CCO1	dan082.sdf
 83CC(=C)C(=O)O	dan083.sdf
 84C([C@@H](CC)Cl)Cl	dan084.sdf
 85C[C@H]([C@@H](C)Cl)Cl	dan085.sdf
 86C(=O)CCC	dan086.sdf
 87CCC(=O)C	dan087.sdf
 88CC(C)C=O	dan088.sdf
 89O1CCCC1	dan089.sdf
 90CCCC(=O)O	dan090.sdf
 91CCOC(=O)C	dan091.sdf
 92CC(C)C(=O)O	dan092.sdf
 93COC(=O)CC	dan093.sdf
 94CCCOC=O	dan094.sdf
 95S1CCCC1	dan095.sdf
 96C(CCC)Br	dan096.sdf
 97C[C@@H](CC)Br	dan097.sdf
 98CCCCCl	dan098.sdf
 99C[C@@H](CC)Cl	dan099.sdf
100CC(C)(C)Cl	dan100.sdf
101CC(C)CCl	dan101.sdf
102CCCCO	dan102.sdf
103C[C@@H](CC)O	dan103.sdf
104CCOCC	dan104.sdf
105C(C(C)C)O	dan105.sdf
106CC(C)(C)O	dan106.sdf
107CCCOC	dan107.sdf
108OCC[C@H](C)O	dan108.sdf
109OCCCCO	dan109.sdf
110C[C@H](O)[C@H](O)C	dan110.sdf
111C(C(CO)C)O	dan111.sdf
112CCCCS	dan112.sdf
113CC[C@@H](S)C	dan113.sdf
114CC(C)(C)S	dan114.sdf
115CC(C)CS	dan115.sdf
116CSCCC	dan116.sdf
117c1cc(sc1)C	dan117.sdf
118CC(C)C(=O)C	dan118.sdf
119CCCCC=O	dan119.sdf
120CCCC(=O)C	dan120.sdf
121CCC(=O)CC	dan121.sdf
122CCCCOC=O	dan122.sdf
123C[C@H](CC)OC=O	dan123.sdf
124CC(C)(C)OC=O	dan124.sdf
125CCOC(=O)CC	dan125.sdf
126CC(C)COC=O	dan126.sdf
127CC(=O)OC(C)C	dan127.sdf
128CCCC(=O)OC	dan128.sdf
129CC(C)CC(=O)O	dan129.sdf
130CC(C)(C)C(=O)O	dan130.sdf
131CCCCC(=O)O	dan131.sdf
132CCCOC(=O)C	dan132.sdf
133CCCCCCl	dan133.sdf
134C(C(C)(C)C)O	dan134.sdf
135CCOC(C)C	dan135.sdf
136CCOCCC	dan136.sdf
137C([C@@H](CC)C)O	dan137.sdf
138CC(CC)(C)O	dan138.sdf
139C(CC(C)C)O	dan139.sdf
140C[C@@H](C(C)C)O	dan140.sdf
141CCCCOC	dan141.sdf
142CC[C@H](C)OC	dan142.sdf
143CC(C)(C)OC	dan143.sdf
144C(CCCC)O	dan144.sdf
145C[C@@H](CCC)O	dan145.sdf
146CCC(CC)O	dan146.sdf
147OCCCCCO	dan147.sdf
148CSCCCC	dan148.sdf
149CSC(C)(C)C	dan149.sdf
150CCCCCS	dan150.sdf
151c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl	dan151.sdf
152c1(c(c(c(c(c1F)F)F)F)F)F	dan152.sdf
153c1cc(c(cc1Cl)Cl)Cl	dan153.sdf
154c1c(cccc1Cl)Cl	dan154.sdf
155c1(ccccc1Cl)Cl	dan155.sdf
156c1(ccc(cc1)Cl)Cl	dan156.sdf
157c1ccc(cc1O)Cl	dan157.sdf
158c1cccc(c1O)Cl	dan158.sdf
159c1cc(ccc1O)Cl	dan159.sdf
160c1(ccccc1)O	dan160.sdf
161c1(ccccc1O)O	dan161.sdf
162c1(cccc(c1)O)O	dan162.sdf
163c1cc(ccc1O)O	dan163.sdf
164C1CCC(=O)CC1	dan164.sdf
165CC(=O)CC(=O)OCC	dan165.sdf
166CCOC(=O)C(=O)OCC	dan166.sdf
167C1CCC(CC1)O	dan167.sdf
168CC(=O)C(C)(C)C	dan168.sdf
169CC(C)C(=O)CC	dan169.sdf
170CCCCCC=O	dan170.sdf
171CC(=O)CCCC	dan171.sdf
172CCC(=O)CCC	dan172.sdf
173CC(=O)CC(C)C	dan173.sdf
174CC(=O)[C@@H](C)CC	dan174.sdf
175CC(=O)OCCCC	dan175.sdf
176CC(=O)O[C@@H](C)CC	dan176.sdf
177CC(=O)OC(C)(C)C	dan177.sdf
178CCCC(=O)OCC	dan178.sdf
179CCC(CC)C(=O)O	dan179.sdf
180CCOC(=O)C(C)C	dan180.sdf
181CCCCCC(=O)O	dan181.sdf
182CC(=O)OCC(C)C	dan182.sdf
183CCCCCOC=O	dan183.sdf
184CCCOC(=O)CC	dan184.sdf
185CCOCCCC	dan185.sdf
186CCOC(C)(C)C	dan186.sdf
187CC(C)OC(C)C	dan187.sdf
188CCC(CC)CO	dan188.sdf
189CCCCCCO	dan189.sdf
190C[C@H](CCCC)O	dan190.sdf
191C([C@H](CCC)C)O	dan191.sdf
192C[C@@H](CC(C)C)O	dan192.sdf
193CCCCCOC	dan193.sdf
194OCCCCCCO	dan194.sdf
195CC(C[C@H](C)O)(C)O	dan195.sdf
196CCCSCCC	dan196.sdf
197CCSC(C)(C)C	dan197.sdf
198CCCCCCS	dan198.sdf
199CCCSSCCC	dan199.sdf
200c1ccccc1C(Cl)(Cl)Cl	dan200.sdf
201c1(ccccc1)C(Cl)Cl	dan201.sdf
202c1ccccc1C(=O)O	dan202.sdf
203c1cc(ccc1O)C=O	dan203.sdf
204c1(ccccc1O)C=O	dan204.sdf
205c1ccccc1CCl	dan205.sdf
206c1(ccccc1)CO	dan206.sdf
207c1ccc(cc1O)C	dan207.sdf
208c1cccc(c1O)C	dan208.sdf
209c1cc(ccc1O)C	dan209.sdf
210CCOC(=O)CC(=O)OCC	dan210.sdf
211CC(C)C(=O)C(C)C	dan211.sdf
212CCCCCCC=O	dan212.sdf
213CC(=O)CCCCC	dan213.sdf
214CCCC(=O)CCC	dan214.sdf
215C1(CCCCC1)(C)O	dan215.sdf
216CC(=O)CCC(C)C	dan216.sdf
217CCCCOC(=O)CC	dan217.sdf
218CC(C)CC(=O)OCC	dan218.sdf
219CCCCCCC(=O)O	dan219.sdf
220CCCCCCOC=O	dan220.sdf
221CCCC(=O)OCCC	dan221.sdf
222CCCCCCCO	dan222.sdf
223C[C@H](CCCCC)O	dan223.sdf
224C(CCCC(C)C)O	dan224.sdf
225CCCCCCCS	dan225.sdf
226c1cc(c(cc1C=O)OC)O	dan226.sdf
227c1cc(ccc1CC)O	dan227.sdf
228c1(c(cccc1C)O)C	dan228.sdf
229c1cc(cc(c1O)C)C	dan229.sdf
230c1c(ccc(c1O)C)C	dan230.sdf
231c1c(c(c(cc1)C)O)C	dan231.sdf
232c1(cc(ccc1C)O)C	dan232.sdf
233c1c(cc(cc1O)C)C	dan233.sdf
234CCOC(=O)/C=C/C(=O)OCC	dan234.sdf
235CCCCCCCC=O	dan235.sdf
236CCCCCCC(=O)C	dan236.sdf
237CCCCOC(=O)CCC	dan237.sdf
238CCCCCCCOC=O	dan238.sdf
239CCCCCCOC(=O)C	dan239.sdf
240CC(C)COC(=O)C(C)C	dan240.sdf
241CC[C@@H](C)O[C@H](C)CC	dan241.sdf
242C([C@@H](CCCC)CC)O	dan242.sdf
243C(CCCCCCC)O	dan243.sdf
244C[C@@H](CCCCCC)O	dan244.sdf
245CCCCCCCCS	dan245.sdf
246c1(ccccc1)C(=O)OCC	dan246.sdf
247c1cccc(c1)COCC	dan247.sdf
248C1(CC(=O)C=C(C1)C)(C)C	dan248.sdf
249CC(C)CC(=O)CC(C)C	dan249.sdf
250CCCCCCCC(=O)C	dan250.sdf
251CCCCC(=O)CCCC	dan251.sdf
252CCCCCCCOC(=O)C	dan252.sdf
253CCCCCCCCC(=O)O	dan253.sdf
254CCCCCCCCOC=O	dan254.sdf
255CC(C)CC(CC(C)C)O	dan255.sdf
256CCCCCCCCCO	dan256.sdf
257CCCCCCC[C@@H](C)O	dan257.sdf
258CCCCCCCCCS	dan258.sdf
259c1cccc(c1C(=O)OC)C(=O)OC	dan259.sdf
260C\C=C\c1ccc(cc1)OC	dan260.sdf
261c1(ccc(cc1)C(C)(C)C)O	dan261.sdf
262CCCCCCCCCC(=O)O	dan262.sdf
263CC(C)CCOC(=O)CC(C)C	dan263.sdf
264CCCCCCCCOC(=O)C	dan264.sdf
265CCCCCCCCCCO	dan265.sdf
266CCCCCCCCCCS	dan266.sdf
267C=CC(=O)OC[C@H](CCCC)CC	dan267.sdf
268CCCCCCCCCCC(=O)O	dan268.sdf
269CCCCCCCCCC(=O)OC	dan269.sdf
270CCCCCCCCCCCO	dan270.sdf
271c1cccc(c1C(=O)OCC)C(=O)OCC	dan271.sdf
272CCCCCCCCCCOC(=O)C	dan272.sdf
273CCCCCCCCCCCC(=O)O	dan273.sdf
274CCCCCCOCCCCCC	dan274.sdf
275CCCCCCCCCCCCC(=O)O	dan275.sdf
276c1cccc2c1C(=O)c1c(C2=O)cccc1	dan276.sdf
277c1cc(ccc1C(C)(C)CC(C)(C)C)O	dan277.sdf