annotate test-data/cluster_butina_output1.sdf @ 0:38b8e1d2bb78 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"

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$$$$

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>  <Cluster>  (2) 
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>  <mr_id>  (3) 
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>  <mr_id>  (4) 
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>  <mr_id>  (5) 
8393

>  <SMI>  (5) 
Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4

>  <Cluster>  (5) 
3

$$$$

     RDKit          2D

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M  END
>  <mr_id>  (6) 
3250

>  <SMI>  (6) 
CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4

>  <Cluster>  (6) 
3

$$$$

     RDKit          2D

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M  END
>  <mr_id>  (7) 
4347423

>  <SMI>  (7) 
NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4

>  <Cluster>  (7) 
26

$$$$

     RDKit          2D

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M  END
>  <mr_id>  (8) 
4255941

>  <SMI>  (8) 
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1

>  <Cluster>  (8) 
25

$$$$

     RDKit          2D

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M  END
>  <mr_id>  (9) 
66

>  <SMI>  (9) 
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35

>  <Cluster>  (9) 
2

$$$$

     RDKit          2D

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>  <mr_id>  (10) 
4362206

>  <SMI>  (10) 
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>  <Cluster>  (10) 
24

$$$$

     RDKit          2D

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M  END
>  <mr_id>  (11) 
4270681

>  <SMI>  (11) 
CN1CCN(CC1)c2cc(Nc3cc(C)n[nH]3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2

>  <Cluster>  (11) 
23

$$$$

     RDKit          2D

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>  <mr_id>  (12) 
13932

>  <SMI>  (12) 
Fc1ccc(Sc2ccc3c(c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1

>  <Cluster>  (12) 
22

$$$$

     RDKit          2D

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>  <mr_id>  (13) 
13669

>  <SMI>  (13) 
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4

>  <Cluster>  (13) 
0

$$$$

     RDKit          2D

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M  END
>  <mr_id>  (14) 
4343227

>  <SMI>  (14) 
Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3cccc4[nH]nc(N)c34)c1

>  <Cluster>  (14) 
21

$$$$

     RDKit          2D

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M  END
>  <mr_id>  (15) 
4309480

>  <SMI>  (15) 
CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc21

>  <Cluster>  (15) 
20

$$$$

     RDKit          2D

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>  <mr_id>  (16) 
4210240

>  <SMI>  (16) 
CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1

>  <Cluster>  (16) 
19

$$$$

     RDKit          2D

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>  <mr_id>  (17) 
4345887

>  <SMI>  (17) 
CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1

>  <Cluster>  (17) 
0

$$$$

     RDKit          2D

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>  <mr_id>  (18) 
7815

>  <SMI>  (18) 
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C

>  <Cluster>  (18) 
18

$$$$

     RDKit          2D

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>  <mr_id>  (19) 
4209966

>  <SMI>  (19) 
CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1

>  <Cluster>  (19) 
17

$$$$

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>  <mr_id>  (20) 
4362207

>  <SMI>  (20) 
CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4c(N)c5c(F)cccc5[nH]c4=O

>  <Cluster>  (20) 
16

$$$$

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>  <mr_id>  (21) 
4349584

>  <SMI>  (21) 
Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5ncc([nH]5)C(F)(F)F)ccc13

>  <Cluster>  (21) 
15

$$$$

     RDKit          2D

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>  <mr_id>  (22) 
902

>  <SMI>  (22) 
Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl

>  <Cluster>  (22) 
0

$$$$

     RDKit          2D

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>  <mr_id>  (23) 
4362208

>  <SMI>  (23) 
C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N

>  <Cluster>  (23) 
14

$$$$

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>  <mr_id>  (24) 
4272835

>  <SMI>  (24) 
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>  <Cluster>  (24) 
13

$$$$

     RDKit          2D

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>  <mr_id>  (25) 
2423880

>  <SMI>  (25) 
CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

>  <Cluster>  (25) 
1

$$$$

     RDKit          2D

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>  <mr_id>  (26) 
2050

>  <SMI>  (26) 
COCCOc1cc2ncnc(Nc3cccc(C#C)c3)c2cc1OCCOC

>  <Cluster>  (26) 
0

$$$$

     RDKit          2D

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>  <mr_id>  (27) 
3645

>  <SMI>  (27) 
CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccccc4Cl

>  <Cluster>  (27) 
12

$$$$

     RDKit          2D

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>  <mr_id>  (28) 
7006

>  <SMI>  (28) 
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4

>  <Cluster>  (28) 
0

$$$$

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>  <mr_id>  (29) 
4362210

>  <SMI>  (29) 
COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1

>  <Cluster>  (29) 
11

$$$$

     RDKit          2D

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M  END
>  <mr_id>  (30) 
4303161

>  <SMI>  (30) 
CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3

>  <Cluster>  (30) 
10

$$$$

     RDKit          2D

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>  <mr_id>  (31) 
2087

>  <SMI>  (31) 
CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1

>  <Cluster>  (31) 
9

$$$$

     RDKit          2D

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>  <mr_id>  (32) 
4197090

>  <SMI>  (32) 
Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nn1C(=O)c3c(F)cccc3F

>  <Cluster>  (32) 
8

$$$$

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M  END
>  <mr_id>  (33) 
2424686

>  <SMI>  (33) 
CS(=O)(=O)CCNCc1ccc(o1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2

>  <Cluster>  (33) 
7

$$$$

     RDKit          2D

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M  END
>  <mr_id>  (34) 
67

>  <SMI>  (34) 
CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c4cn(CCO1)c5ccccc45)c6ccccc26

>  <Cluster>  (34) 
6

$$$$

     RDKit          2D

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M  END
>  <mr_id>  (35) 
4291116

>  <SMI>  (35) 
COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5

>  <Cluster>  (35) 
5

$$$$

     RDKit          2D

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M  END
>  <mr_id>  (36) 
4297285

>  <SMI>  (36) 
OC(=O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c5cc(Cl)ccc5-c3n2)cc1

>  <Cluster>  (36) 
4

$$$$