diff test-data/Kinase_inhibs.sdf @ 0:9c5121dd2fd4 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
author bgruening
date Tue, 21 Jul 2020 05:25:31 -0400
parents
children
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Kinase_inhibs.sdf	Tue Jul 21 05:25:31 2020 -0400
@@ -0,0 +1,2823 @@
+
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+   -2.6005    2.9949    0.0000 C   0  0
+   -1.2990    0.7500    0.0000 C   0  0
+   -1.2990   -0.7500    0.0000 C   0  0
+    0.0000   -1.5000    0.0000 N   0  0
+  1  2  1  0
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+  6  7  2  0
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+  5 32  2  0
+M  END
+> <mr_id>
+4255941
+
+> <SMI>
+CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
+
+$$$$
+
+  SciTegic01171120562D
+
+ 35 42  0  0  1  0            999 V2000
+   -1.9455    5.8387    0.0000 C   0  0
+   -2.5513    4.8029    0.0000 N   0  0
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+    4.9600    1.2800    0.0000 C   0  0
+    4.9600    2.6300    0.0000 C   0  0
+    3.8100    3.2900    0.0000 C   0  0
+    2.6400    2.5900    0.0000 C   0  0
+    2.6400    1.2400    0.0000 C   0  0
+    1.4900    0.5400    0.0000 N   0  0
+    1.4500   -0.7600    0.0000 C   0  0
+    0.2400   -1.4400    0.0000 C   0  0
+  1  2  1  0
+  3  2  1  6
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+ 19 35  2  0
+M  END
+> <mr_id>
+66
+
+> <SMI>
+CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
+
+$$$$
+
+  SciTegic01171120562D
+
+ 32 35  0  0  1  0            999 V2000
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+M  END
+> <mr_id>
+4362206
+
+> <SMI>
+Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4
+
+$$$$
+
+  SciTegic01171120562D
+
+ 33 37  0  0  0  0            999 V2000
+    2.3383   -1.3500    0.0000 C   0  0
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+M  END
+> <mr_id>
+4270681
+
+> <SMI>
+CN1CCN(CC1)c2cc(Nc3cc(C)n[nH]3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2
+
+$$$$
+
+  SciTegic01171120562D
+
+ 28 31  0  0  0  0            999 V2000
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+   -0.0063   -5.2460    0.0000 C   0  0
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+  1  2  1  0
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+  2 28  2  0
+M  END
+> <mr_id>
+13932
+
+> <SMI>
+Fc1ccc(Sc2ccc3c(c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1
+
+$$$$
+
+  SciTegic01171120562D
+
+ 30 33  0  0  0  0            999 V2000
+   -3.9072    2.7019    0.0000 C   0  0
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+   -2.6111   -0.7486    0.0000 C   0  0
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+   -7.8030   -3.7564    0.0000 C   0  0
+   -6.5041   -3.0062    0.0000 C   0  0
+  1  2  1  0
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+ 24 30  1  0
+M  END
+> <mr_id>
+13669
+
+> <SMI>
+COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4
+
+$$$$
+
+  SciTegic01171120562D
+
+ 28 31  0  0  0  0            999 V2000
+   -7.2684    9.8756    0.0000 C   0  0
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+    2.0825    2.3453    0.0000 N   0  0
+    0.2917    0.7475    0.0000 C   0  0
+   -4.9291    9.7428    0.0000 C   0  0
+  1  2  1  0
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+  2 28  2  0
+M  END
+> <mr_id>
+4343227
+
+> <SMI>
+Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3cccc4[nH]nc(N)c34)c1
+
+$$$$
+
+  SciTegic01171120562D
+
+ 28 31  0  0  0  0            999 V2000
+    0.9024   -2.0874    0.0000 C   0  0
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+  2 28  1  0
+M  END
+> <mr_id>
+4309480
+
+> <SMI>
+CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc21
+
+$$$$
+
+  SciTegic01171120562D
+
+ 38 41  0  0  0  0            999 V2000
+    2.5956   -2.7031    0.0000 C   0  0
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+  1  2  1  0
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+  3 38  1  0
+M  END
+> <mr_id>
+4210240
+
+> <SMI>
+CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
+
+$$$$
+
+  SciTegic01171120562D
+
+ 37 40  0  0  0  0            999 V2000
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+M  END
+> <mr_id>
+4345887
+
+> <SMI>
+CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
+
+$$$$
+
+  SciTegic01171120562D
+
+ 39 43  0  0  0  0            999 V2000
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+M  END
+> <mr_id>
+7815
+
+> <SMI>
+Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C
+
+$$$$
+
+  SciTegic01171120562D
+
+ 25 27  0  0  0  0            999 V2000
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+M  END
+> <mr_id>
+4209966
+
+> <SMI>
+CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
+
+$$$$
+
+  SciTegic01171120562D
+
+ 29 33  0  0  0  0            999 V2000
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+M  END
+> <mr_id>
+4362207
+
+> <SMI>
+CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4c(N)c5c(F)cccc5[nH]c4=O
+
+$$$$
+
+  SciTegic01171120562D
+
+ 37 41  0  0  0  0            999 V2000
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+ 18 35  1  0
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+  2 37  1  0
+ 16 37  2  0
+M  END
+> <mr_id>
+4349584
+
+> <SMI>
+Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5ncc([nH]5)C(F)(F)F)ccc13
+
+$$$$
+
+  SciTegic01171120562D
+
+ 34 37  0  0  0  0            999 V2000
+   -6.2193    5.8633    0.0000 F   0  0
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+    1.2964    1.4973    0.0000 C   0  0
+    0.0000    0.7486    0.0000 C   0  0
+   -3.8880    3.0076    0.0000 C   0  0
+   -5.1852    3.7608    0.0000 C   0  0
+   -6.2259    3.1633    0.0000 Cl  0  0
+  1  2  1  0
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+  2 33  2  0
+ 33 34  1  0
+M  END
+> <mr_id>
+902
+
+> <SMI>
+Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
+
+$$$$
+
+  SciTegic01171120562D
+
+ 23 25  0  0  1  0            999 V2000
+   -3.5973    1.8231    0.0000 C   0  0
+   -3.5944    3.0231    0.0000 C   0  0  2  0  0  0
+   -4.8917    3.7761    0.0000 C   0  0
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+   -2.2935    3.7700    0.0000 C   0  0  2  0  0  0
+   -0.9971    3.0138    0.0000 N   0  0
+    0.0446    3.6095    0.0000 C   0  0
+   -1.0028    1.5132    0.0000 C   0  0
+   -2.3155    0.7475    0.0000 N   0  0
+   -2.3155   -0.7475    0.0000 C   0  0
+   -1.0028   -1.5132    0.0000 N   0  0
+    0.2917   -0.7475    0.0000 C   0  0
+    1.7138   -1.2033    0.0000 N   0  0
+    2.5889    0.0182    0.0000 C   0  0
+    1.7138    1.2033    0.0000 C   0  0
+    0.2917    0.7475    0.0000 C   0  0
+   -3.5806    7.5239    0.0000 C   0  0
+   -4.6174    8.1281    0.0000 O   0  0
+   -2.2781    8.2693    0.0000 C   0  0
+   -2.2714    9.7702    0.0000 C   0  0
+   -2.2661   10.9701    0.0000 N   0  0
+  2  1  1  6
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+ 22 23  3  0
+M  END
+> <mr_id>
+4362208
+
+> <SMI>
+C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N
+
+$$$$
+
+  SciTegic01171120562D
+
+ 33 36  0  0  0  0            999 V2000
+    2.3383   -1.3500    0.0000 C   0  0
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+   -9.9523  -15.2727    0.0000 O   0  0
+   -7.4609  -11.8922    0.0000 C   0  0
+   -6.5731  -10.6832    0.0000 C   0  0
+    0.0935   -6.1100    0.0000 S   0  0
+  1  2  1  0
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+ 12 33  1  0
+M  END
+> <mr_id>
+4272835
+
+> <SMI>
+Cc1cccc(Cl)c1NC(=O)c2cnc(Nc3cc(nc(C)n3)N4CCN(CCO)CC4)s2
+
+$$$$
+
+  SciTegic01171120562D
+
+ 33 35  0  0  0  0            999 V2000
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+  1  2  1  0
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+ 31 33  1  0
+M  END
+> <mr_id>
+2423880
+
+> <SMI>
+CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
+
+$$$$
+
+  SciTegic01171120562D
+
+ 29 31  0  0  0  0            999 V2000
+   -6.2404    5.8591    0.0000 C   0  0
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+   -5.2025   -5.2568    0.0000 O   0  0
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+  1  2  1  0
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+ 28 29  1  0
+M  END
+> <mr_id>
+2050
+
+> <SMI>
+COCCOc1cc2ncnc(Nc3cccc(C#C)c3)c2cc1OCCOC
+
+$$$$
+
+  SciTegic01171120562D
+
+ 28 31  0  0  1  0            999 V2000
+   -1.2770    7.1982    0.0000 C   0  0
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+    1.2964   -1.4973    0.0000 C   0  0
+    1.2964   -2.6973    0.0000 O   0  0
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+    3.8951    2.9990    0.0000 C   0  0
+    2.8568    3.6007    0.0000 Cl  0  0
+  1  2  1  0
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+  3  4  1  0
+  4  5  1  0
+  5  6  1  0
+  6  7  1  1
+  6  8  1  0
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+  5  9  1  1
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+ 22 27  2  0
+ 27 28  1  0
+M  END
+> <mr_id>
+3645
+
+> <SMI>
+CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccccc4Cl
+
+$$$$
+
+  SciTegic01171120562D
+
+ 31 34  0  0  0  0            999 V2000
+   -3.9072    2.7019    0.0000 C   0  0
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+   -9.0988   -6.0105    0.0000 C   0  0
+   -7.7999   -5.2603    0.0000 C   0  0
+  1  2  1  0
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+ 26 31  1  0
+M  END
+> <mr_id>
+7006
+
+> <SMI>
+COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4
+
+$$$$
+
+  SciTegic01171120562D
+
+ 27 29  0  0  0  0            999 V2000
+    2.5956   -2.7031    0.0000 C   0  0
+    2.5973   -1.5031    0.0000 O   0  0
+    1.2990   -0.7500    0.0000 C   0  0
+    1.2990    0.7500    0.0000 C   0  0
+    0.0000    1.5000    0.0000 C   0  0
+   -1.2990    0.7500    0.0000 C   0  0
+   -2.6003    1.4977    0.0000 C   0  0
+   -3.8990    0.7455    0.0000 O   0  0
+   -5.2003    1.4932    0.0000 C   0  0
+   -5.2004    2.9933    0.0000 C   0  0
+   -6.4995    3.7432    0.0000 C   0  0
+   -7.7985    2.9932    0.0000 C   0  0
+   -9.0998    3.7409    0.0000 C   0  0
+  -10.3985    2.9886    0.0000 C   0  0
+  -10.3933    1.4885    0.0000 C   0  0
+  -11.6898    0.7340    0.0000 N   0  0
+  -12.9914    1.4795    0.0000 C   0  0
+  -14.0285    0.8758    0.0000 N   0  0
+  -12.9966    2.9795    0.0000 N   0  0
+  -11.7002    3.7340    0.0000 C   0  0
+  -11.7044    4.9340    0.0000 N   0  0
+   -7.7985    1.4932    0.0000 C   0  0
+   -6.4994    0.7432    0.0000 C   0  0
+   -6.5025   -0.7576    0.0000 O   0  0
+   -7.5426   -1.3561    0.0000 C   0  0
+   -1.2990   -0.7500    0.0000 C   0  0
+    0.0000   -1.5000    0.0000 C   0  0
+  1  2  1  0
+  2  3  1  0
+  3  4  1  0
+  4  5  2  0
+  5  6  1  0
+  6  7  1  0
+  7  8  1  0
+  8  9  1  0
+  9 10  1  0
+ 10 11  2  0
+ 11 12  1  0
+ 12 13  1  0
+ 13 14  1  0
+ 14 15  1  0
+ 15 16  2  0
+ 16 17  1  0
+ 17 18  1  0
+ 17 19  2  0
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+ 14 20  2  0
+ 20 21  1  0
+ 12 22  2  0
+ 22 23  1  0
+  9 23  2  0
+ 23 24  1  0
+ 24 25  1  0
+  6 26  2  0
+ 26 27  1  0
+  3 27  2  0
+M  END
+> <mr_id>
+4362210
+
+> <SMI>
+COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
+
+$$$$
+
+  SciTegic01171120562D
+
+ 31 34  0  0  0  0            999 V2000
+   -4.6549    0.8867    0.0000 C   0  0
+   -3.6187    1.4919    0.0000 N   0  0
+   -2.3155    0.7475    0.0000 C   0  0
+   -2.3155   -0.7475    0.0000 C   0  0
+   -1.0028   -1.5132    0.0000 C   0  0
+    0.2917   -0.7475    0.0000 C   0  0
+    1.7138   -1.2033    0.0000 C   0  0
+    2.0907   -2.3426    0.0000 C   0  0
+    2.5889    0.0182    0.0000 N   0  0
+    3.7889    0.0269    0.0000 C   0  0
+    1.7138    1.2033    0.0000 N   0  0
+    0.2917    0.7475    0.0000 C   0  0
+   -1.0028    1.5132    0.0000 C   0  0
+   -3.6267    2.9927    0.0000 C   0  0
+   -4.9282    3.7385    0.0000 C   0  0
+   -4.9331    5.2385    0.0000 C   0  0
+   -3.6365    5.9928    0.0000 N   0  0
+   -2.3350    5.2470    0.0000 C   0  0
+   -1.0361    5.9990    0.0000 N   0  0
+    0.2650    5.2510    0.0000 C   0  0
+    1.5642    6.0006    0.0000 C   0  0
+    2.8631    5.2504    0.0000 C   0  0
+    2.8628    3.7504    0.0000 C   0  0
+    3.9020    3.1502    0.0000 C   0  0
+    1.5637    3.0006    0.0000 C   0  0
+    0.2648    3.7509    0.0000 C   0  0
+    1.5634    1.4998    0.0000 S   0  0
+    2.6021    0.8990    0.0000 O   0  0
+    0.5238    0.9004    0.0000 O   0  0
+    1.5626    0.2998    0.0000 N   0  0
+   -2.3301    3.7470    0.0000 N   0  0
+  1  2  1  0
+  2  3  1  0
+  3  4  1  0
+  4  5  2  0
+  5  6  1  0
+  6  7  2  0
+  7  8  1  0
+  7  9  1  0
+  9 10  1  0
+  9 11  1  0
+ 11 12  2  0
+  6 12  1  0
+ 12 13  1  0
+  3 13  2  0
+  2 14  1  0
+ 14 15  1  0
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+ 25 26  1  0
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+ 25 27  1  0
+ 27 28  2  0
+ 27 29  2  0
+ 27 30  1  0
+ 18 31  1  0
+ 14 31  2  0
+M  END
+> <mr_id>
+4303161
+
+> <SMI>
+CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3
+
+$$$$
+
+  SciTegic01171120562D
+
+ 37 41  0  0  0  0            999 V2000
+    2.3383   -1.3500    0.0000 C   0  0
+    1.2990   -0.7500    0.0000 N   0  0
+    1.2990    0.7500    0.0000 C   0  0
+    0.0000    1.5000    0.0000 C   0  0
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+   -5.2007    1.4909    0.0000 C   0  0
+   -6.4972    0.7364    0.0000 C   0  0
+   -6.4920   -0.7636    0.0000 C   0  0
+   -5.1903   -1.5091    0.0000 C   0  0
+   -3.8939   -0.7546    0.0000 C   0  0
+   -7.7876   -1.5212    0.0000 C   0  0
+   -8.8299   -0.9266    0.0000 O   0  0
+   -7.7802   -3.0220    0.0000 N   0  0
+   -9.0758   -3.7796    0.0000 C   0  0
+   -9.0707   -5.2796    0.0000 C   0  0
+  -10.3671   -6.0341    0.0000 C   0  0
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+  -11.6740   -3.7886    0.0000 C   0  0
+  -12.9748   -3.0401    0.0000 N   0  0
+  -12.9779   -1.5393    0.0000 C   0  0
+  -14.2769   -0.7892    0.0000 N   0  0
+  -14.2770    0.7108    0.0000 C   0  0
+  -12.9780    1.4608    0.0000 C   0  0
+  -11.6789    0.7109    0.0000 C   0  0
+  -11.6789   -0.7891    0.0000 N   0  0
+  -10.3792    1.4613    0.0000 C   0  0
+  -10.3768    2.9613    0.0000 C   0  0
+   -9.0766    3.7093    0.0000 C   0  0
+   -7.7787    2.9573    0.0000 C   0  0
+   -7.7811    1.4573    0.0000 N   0  0
+   -9.0813    0.7093    0.0000 C   0  0
+  -10.3776   -3.0341    0.0000 C   0  0
+   -1.2990   -0.7500    0.0000 C   0  0
+    0.0000   -1.5000    0.0000 C   0  0
+  1  2  1  0
+  2  3  1  0
+  3  4  1  0
+  4  5  1  0
+  5  6  1  0
+  6  7  1  0
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+ 21 35  1  0
+ 16 35  2  0
+  5 36  1  0
+ 36 37  1  0
+  2 37  1  0
+M  END
+> <mr_id>
+2087
+
+> <SMI>
+CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1
+
+$$$$
+
+  SciTegic01171120562D
+
+ 27 29  0  0  0  0            999 V2000
+    4.0391   -6.2662    0.0000 N   0  0
+    3.3372   -5.2929    0.0000 C   0  0
+    3.8056   -3.8679    0.0000 N   0  0
+    2.5951   -3.0039    0.0000 C   0  0
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+    0.0000    1.5000    0.0000 C   0  0
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+   -1.2990   -0.7500    0.0000 C   0  0
+    0.0000   -1.5000    0.0000 C   0  0
+   -2.5988    1.5004    0.0000 S   0  0
+   -2.5996    2.7004    0.0000 O   0  0
+   -3.6378    0.9001    0.0000 O   0  0
+   -3.6383    2.0999    0.0000 N   0  0
+    1.3786   -3.8595    0.0000 N   0  0
+    1.8372   -5.2877    0.0000 N   0  0
+    0.9498   -6.4949    0.0000 C   0  0
+    1.4321   -7.5937    0.0000 O   0  0
+   -0.5420   -6.3307    0.0000 C   0  0
+   -1.4322   -7.5380    0.0000 C   0  0
+   -0.9518   -8.6377    0.0000 F   0  0
+   -2.9229   -7.3709    0.0000 C   0  0
+   -3.5234   -5.9963    0.0000 C   0  0
+   -2.6333   -4.7890    0.0000 C   0  0
+   -1.1427   -4.9561    0.0000 C   0  0
+   -0.4306   -3.9902    0.0000 F   0  0
+  1  2  1  0
+  2  3  2  0
+  3  4  1  0
+  4  5  1  0
+  5  6  1  0
+  6  7  1  0
+  7  8  2  0
+  8  9  1  0
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+ 24 25  2  0
+ 25 26  1  0
+ 20 26  2  0
+ 26 27  1  0
+M  END
+> <mr_id>
+4197090
+
+> <SMI>
+Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nn1C(=O)c3c(F)cccc3F
+
+$$$$
+
+  SciTegic01171120562D
+
+ 40 44  0  0  0  0            999 V2000
+  -12.6605   -0.2645    0.0000 C   0  0
+  -11.9527   -1.2335    0.0000 S   0  0
+  -12.4383   -2.3308    0.0000 O   0  0
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+  -10.4605   -1.0723    0.0000 C   0  0
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+   -5.5150    3.2942    0.0000 C   0  0
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+   -2.6111   -0.7486    0.0000 C   0  0
+   -1.2964   -1.4973    0.0000 C   0  0
+    0.0000   -0.7486    0.0000 C   0  0
+    1.2964   -1.4973    0.0000 N   0  0
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+    1.2964    1.4973    0.0000 C   0  0
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+    2.6003    3.7467    0.0000 C   0  0
+    2.6056    5.2467    0.0000 C   0  0
+    3.9072    5.9922    0.0000 C   0  0
+    5.2037    5.2377    0.0000 C   0  0
+    6.5045    5.9863    0.0000 O   0  0
+    6.5075    7.4872    0.0000 C   0  0
+    7.8083    8.2357    0.0000 C   0  0
+    7.8136    9.7358    0.0000 C   0  0
+    9.1152   10.4813    0.0000 C   0  0
+   10.4116    9.7268    0.0000 C   0  0
+   10.4065    8.2268    0.0000 C   0  0
+   11.4437    7.6233    0.0000 F   0  0
+    9.1049    7.4813    0.0000 C   0  0
+    5.1985    3.7377    0.0000 C   0  0
+    6.2356    3.1342    0.0000 Cl  0  0
+    3.8969    2.9922    0.0000 C   0  0
+    0.0000    0.7486    0.0000 C   0  0
+   -1.2964    1.4973    0.0000 C   0  0
+  1  2  1  0
+  2  3  2  0
+  2  4  2  0
+  2  5  1  0
+  5  6  1  0
+  6  7  1  0
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+ 23 38  2  0
+ 21 39  2  0
+ 17 39  1  0
+ 39 40  1  0
+ 14 40  2  0
+M  END
+> <mr_id>
+2424686
+
+> <SMI>
+CS(=O)(=O)CCNCc1ccc(o1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2
+
+$$$$
+
+  SciTegic01171120562D
+
+ 35 40  0  0  1  0            999 V2000
+   -8.6033   -1.2070    0.0000 C   0  0
+   -7.5631   -0.6087    0.0000 N   0  0
+   -7.5616    0.5913    0.0000 C   0  0
+   -6.2641   -1.3603    0.0000 C   0  0
+   -4.9600   -0.6100    0.0000 C   0  0  2  0  0  0
+   -3.6300   -1.3900    0.0000 C   0  0
+   -2.2900   -0.6200    0.0000 C   0  0
+   -0.9500   -1.3900    0.0000 N   0  0
+    0.2800   -0.4900    0.0000 C   0  0
+    1.5200   -1.4000    0.0000 C   0  0
+    2.8600   -0.6200    0.0000 C   0  0
+    2.8600    0.9100    0.0000 C   0  0
+    4.3300    1.3900    0.0000 C   0  0
+    4.6977    2.5323    0.0000 O   0  0
+    5.2300    0.1400    0.0000 N   0  0
+    4.3300   -1.0900    0.0000 C   0  0
+    4.7095   -2.2284    0.0000 O   0  0
+    1.5200    1.6700    0.0000 C   0  0
+    0.2800    0.7700    0.0000 C   0  0
+   -0.9500    1.6700    0.0000 N   0  0
+   -2.2700    0.9100    0.0000 C   0  0
+   -3.6200    1.6800    0.0000 C   0  0
+   -4.9500    0.9200    0.0000 O   0  0
+   -0.4800    3.1200    0.0000 C   0  0
+   -1.2400    4.4600    0.0000 C   0  0
+   -0.4700    5.8000    0.0000 C   0  0
+    1.0500    5.8000    0.0000 C   0  0
+    1.8200    4.4600    0.0000 C   0  0
+    1.0500    3.1200    0.0000 C   0  0
+    1.0400   -2.8600    0.0000 C   0  0
+    1.8200   -4.2000    0.0000 C   0  0
+    1.0400   -5.5400    0.0000 C   0  0
+   -0.4900   -5.5300    0.0000 C   0  0
+   -1.2500   -4.1900    0.0000 C   0  0
+   -0.4800   -2.8600    0.0000 C   0  0
+  1  2  1  0
+  2  3  1  0
+  2  4  1  0
+  5  4  1  1
+  5  6  1  0
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+ 32 33  1  0
+ 33 34  2  0
+ 34 35  1  0
+  8 35  1  0
+ 30 35  2  0
+M  END
+> <mr_id>
+67
+
+> <SMI>
+CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c4cn(CCO1)c5ccccc45)c6ccccc26
+
+$$$$
+
+  SciTegic01171120562D
+
+ 41 45  0  0  0  0            999 V2000
+   -3.9072    2.7019    0.0000 C   0  0
+   -3.9091    1.5019    0.0000 O   0  0
+   -2.6111    0.7486    0.0000 C   0  0
+   -1.2964    1.4973    0.0000 C   0  0
+    0.0000    0.7486    0.0000 C   0  0
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+    2.5929    0.7486    0.0000 N   0  0
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+   -3.9067   -3.0027    0.0000 C   0  0
+   -5.2049   -3.7560    0.0000 C   0  0
+   -5.2025   -5.2568    0.0000 C   0  0
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+   -6.5005   -7.5101    0.0000 C   0  0
+   -7.7994   -8.2603    0.0000 C   0  0
+   -9.0986   -7.5105    0.0000 C   0  0
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+   -0.0217    9.7462    0.0000 C   0  0
+   -1.3220   10.4941    0.0000 C   0  0
+   -1.3245   11.9941    0.0000 C   0  0
+   -0.0267   12.7463    0.0000 C   0  0
+   -0.0261   14.2471    0.0000 O   0  0
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+    1.2736   11.9985    0.0000 C   0  0
+    1.2761   10.4985    0.0000 C   0  0
+  1  2  1  0
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+ 35 40  2  0
+ 40 41  1  0
+ 32 41  2  0
+M  END
+> <mr_id>
+4291116
+
+> <SMI>
+COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5
+
+$$$$
+
+  SciTegic01171120562D
+
+ 34 38  0  0  0  0            999 V2000
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+   -3.7215   -9.4825    0.0000 O   0  0
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+   -3.5360    0.2310    0.0000 C   0  0
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+    3.5918   -1.5905    0.0000 C   0  0
+    3.0835   -2.6775    0.0000 F   0  0
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+  1  2  1  0
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+ 33 34  1  0
+  4 34  2  0
+M  END
+> <mr_id>
+4297285
+
+> <SMI>
+OC(=O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c5cc(Cl)ccc5-c3n2)cc1
+
+$$$$