Mercurial > repos > bgruening > ctb_im_xcos
changeset 0:73164cea9b60 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
| author | bgruening |
|---|---|
| date | Tue, 21 Jul 2020 05:22:23 -0400 |
| parents | |
| children | 9b6210854c8c |
| files | macros.xml test-data/Kinase_inhibs.sdf test-data/XChemReactionMaker1.sdf test-data/cluster_butina_matrix_output1.tsv test-data/cluster_butina_output1.sdf test-data/constrained_conf_gen_output1.sdf test-data/dhfr_3d.sdf test-data/hits-17.sdf test-data/pbf_ev_output1.sdf test-data/poses.sdf test-data/pyrimethamine.mol test-data/ref_mol.sdf test-data/rxn_maker_output1.sdf test-data/screen_output1.sdf test-data/screen_output2.sdf test-data/sdf-aliphatic-primary-amines-175.sdf test-data/standardize_output1.sdf test-data/standardize_output2.sdf test-data/sulfonyl_chloride.sdf xcos.xml |
| diffstat | 20 files changed, 271043 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Tue Jul 21 05:22:23 2020 -0400 @@ -0,0 +1,37 @@ +<macros> + <token name="@TOOL_VERSION@">1.1.3</token> + <xml name="requirements"> + <requirements> + <requirement type="package" version="@TOOL_VERSION@">im-pipelines</requirement> + </requirements> + </xml> + + <xml name="input"> + <param name="infile" type="data" format="sdf" label="Input file" help="Input file in SDF or JSON format"/> + </xml> + + <xml name="outputs" token_output_format="sdf" token_filetype="sdf"> + <outputs> + <data name="outfile" format="@FILETYPE@" label="Output (@FILETYPE@) for ${tool.name}" from_work_dir="outp.@OUTPUT_FORMAT@"/> + <data name="logfile" format="txt" label="Logfile for ${tool.name}"/> + </outputs> + </xml> + + <xml name="citations"> + <citations> + <citation type="bibtex"> + @article{rdkit, + author = {Greg Landrum and others}, + title = {RDKit: Open-source cheminformatics}, + url = {http://www.rdkit.org} + }</citation> + <citation type="bibtex"> + @article{im-pipelines, + author = {Tim Dudgeon and others}, + title = {InformaticsMatters pipeline components for cheminformatics and computational chemistry.}, + url = {https://github.com/InformaticsMatters/pipelines} + }</citation> + <yield /> + </citations> + </xml> +</macros>
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C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2095 1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1715 2.2481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7251 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7631 -1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2787 -2.8708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2854 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 2 0 0 0 0 + 10 4 1 0 0 0 0 + 18 11 1 0 0 0 0 +M END +> <reactant_uuid> +be720833-54c6-469a-bb5f-7c671691e9a8 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -5.6524 -2.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1600 -2.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5444 -1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4212 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C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1643 2.9660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2342 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8158 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9092 -1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4908 -2.5646 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4210 -0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5144 -2.1894 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 10 4 1 0 0 0 0 + 18 11 1 0 0 0 0 +M END +> <reactant_uuid> +2a5021ac-a19b-4b1f-96c4-4f0753b9239e + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 23 0 0 0 0 0 0 0 0999 V2000 + -0.4101 1.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2887 -0.3590 0.0000 C 0 0 0 0 0 0 0 0 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3351 -0.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1324 0.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6333 0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6593 -0.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 10 21 2 0 0 0 0 + 21 5 1 0 0 0 0 + 20 14 1 0 0 0 0 +M END +> <reactant_uuid> +9c2c74c3-d8b1-4a60-8b40-f7a73c6b2b67 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.2305 1.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3511 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5555 -0.6191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0437 -0.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9503 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O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1901 0.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8081 -0.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2768 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2751 -1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7438 -1.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2143 0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6830 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2160 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7473 0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6589 -0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6571 1.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1866 2.4524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7179 2.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1849 3.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1258 0.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5963 -0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5981 -1.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0685 -3.2448 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1293 -1.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1311 -2.6354 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0 + -4.9198 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4008 -0.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9729 -1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4920 -1.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 10 4 1 0 0 0 0 + 17 11 1 0 0 0 0 +M END +> <reactant_uuid> +9750a3fa-97eb-444a-bc34-8ea1560759f4 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/cluster_butina_matrix_output1.tsv Tue Jul 21 05:22:23 2020 -0400 @@ -0,0 +1,101 @@ +ID1 ID2 Cluster1 Cluster2 Similarity M1 M2 +030.0001 030.0001 30 30 1.0 +030.0001 003.0002 30 3 0.5227148330596606 +003.0002 030.0001 3 30 0.5227148330596606 +003.0002 003.0002 3 3 1.0 +029.0003 029.0003 29 29 1.0 +028.0004 028.0004 28 28 1.0 +004.0005 004.0005 4 4 1.0 +004.0005 004.0006 4 4 0.8354898336414048 +004.0006 004.0005 4 4 0.8354898336414048 +004.0006 004.0006 4 4 1.0 +004.0005 027.0007 4 27 0.5833333333333334 +027.0007 004.0005 27 4 0.5833333333333334 +027.0007 027.0007 27 27 1.0 +026.0008 026.0008 26 26 1.0 +030.0001 003.0009 30 3 0.5038975501113586 +003.0009 030.0001 3 30 0.5038975501113586 +003.0002 003.0009 3 3 0.9488636363636364 +003.0009 003.0002 3 3 0.9488636363636364 +003.0009 003.0009 3 3 1.0 +003.0002 025.0010 3 25 0.5425935973955507 +025.0010 003.0002 25 3 0.5425935973955507 +003.0009 025.0010 3 25 0.5200880572372042 +025.0010 003.0009 25 3 0.5200880572372042 +025.0010 025.0010 25 25 1.0 +024.0011 024.0011 24 24 1.0 +023.0012 023.0012 23 23 1.0 +001.0013 001.0013 1 1 1.0 +022.0014 022.0014 22 22 1.0 +021.0015 021.0015 21 21 1.0 +020.0016 020.0016 20 20 1.0 +001.0013 001.0017 1 1 0.5799676898222941 +001.0017 001.0013 1 1 0.5799676898222941 +001.0017 001.0017 1 1 1.0 +019.0018 019.0018 19 19 1.0 +018.0019 018.0019 18 18 1.0 +017.0020 017.0020 17 17 1.0 +016.0021 016.0021 16 16 1.0 +001.0013 001.0022 1 1 0.6111111111111112 +001.0022 001.0013 1 1 0.6111111111111112 +001.0017 001.0022 1 1 0.6430278884462152 +001.0022 001.0017 1 1 0.6430278884462152 +001.0022 001.0022 1 1 1.0 +015.0023 015.0023 15 15 1.0 +014.0024 014.0024 14 14 1.0 +001.0022 002.0025 1 2 0.6679841897233202 +002.0025 001.0022 2 1 0.6679841897233202 +002.0025 002.0025 2 2 1.0 +001.0013 001.0026 1 1 0.7357001972386588 +001.0026 001.0013 1 1 0.7357001972386588 +001.0017 001.0026 1 1 0.5691263782866837 +001.0026 001.0017 1 1 0.5691263782866837 +001.0022 001.0026 1 1 0.5707070707070707 +001.0026 001.0022 1 1 0.5707070707070707 +001.0026 001.0026 1 1 1.0 +003.0002 013.0027 3 13 0.5373297002724796 +013.0027 003.0002 13 3 0.5373297002724796 +003.0009 013.0027 3 13 0.5247634947134112 +013.0027 003.0009 13 3 0.5247634947134112 +013.0027 013.0027 13 13 1.0 +001.0013 001.0028 1 1 0.7685631629701061 +001.0028 001.0013 1 1 0.7685631629701061 +001.0017 001.0028 1 1 0.6140939597315436 +001.0028 001.0017 1 1 0.6140939597315436 +001.0022 001.0028 1 1 0.7275155832591274 +001.0028 001.0022 1 1 0.7275155832591274 +001.0026 001.0028 1 1 0.7472194135490394 +001.0028 001.0026 1 1 0.7472194135490394 +001.0028 001.0028 1 1 1.0 +012.0029 012.0029 12 12 1.0 +011.0030 011.0030 11 11 1.0 +010.0031 010.0031 10 10 1.0 +009.0032 009.0032 9 9 1.0 +001.0013 008.0033 1 8 0.5191740412979351 +008.0033 001.0013 8 1 0.5191740412979351 +001.0022 008.0033 1 8 0.5416370106761565 +008.0033 001.0022 8 1 0.5416370106761565 +001.0026 008.0033 1 8 0.5100463678516228 +008.0033 001.0026 8 1 0.5100463678516228 +001.0028 008.0033 1 8 0.5552147239263804 +008.0033 001.0028 8 1 0.5552147239263804 +008.0033 008.0033 8 8 1.0 +003.0002 007.0034 3 7 0.5650474595198214 +007.0034 003.0002 7 3 0.5650474595198214 +003.0009 007.0034 3 7 0.550997150997151 +007.0034 003.0009 7 3 0.550997150997151 +007.0034 007.0034 7 7 1.0 +001.0013 006.0035 1 6 0.5981772990886496 +006.0035 001.0013 6 1 0.5981772990886496 +001.0017 006.0035 1 6 0.530705079605762 +006.0035 001.0017 6 1 0.530705079605762 +001.0022 006.0035 1 6 0.5522501906941266 +006.0035 001.0022 6 1 0.5522501906941266 +001.0026 006.0035 1 6 0.570198105081826 +006.0035 001.0026 6 1 0.570198105081826 +001.0028 006.0035 1 6 0.5981465880370682 +006.0035 001.0028 6 1 0.5981465880370682 +006.0035 006.0035 6 6 1.0 +003.0002 005.0036 3 5 0.5029364655632674 +005.0036 003.0002 5 3 0.5029364655632674 +005.0036 005.0036 5 5 1.0
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/cluster_butina_output1.sdf Tue Jul 21 05:22:23 2020 -0400 @@ -0,0 +1,2931 @@ + + RDKit 2D + + 26 30 0 0 0 0 0 0 0 0999 V2000 + -8.6396 0.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6023 1.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6071 3.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3104 3.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0090 3.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0040 1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3008 0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7006 -0.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5059 -2.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2156 -3.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2329 -5.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5404 -5.8196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8308 -5.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8135 -3.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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V2000 + -4.7204 3.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1471 2.2890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2400 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0600 2.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9800 -0.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1300 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3200 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5500 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5800 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3400 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1300 -2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2400 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4300 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7600 -4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2600 -5.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8500 -3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9971 -3.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6600 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6800 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7900 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9600 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9600 2.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6400 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6400 1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4900 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4500 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2400 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5511 4.8030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9442 5.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0519 4.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6588 3.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7941 6.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2940 6.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0331 7.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2722 8.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7723 8.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0332 7.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 6 + 3 4 1 0 + 4 5 1 0 + 6 5 1 6 + 6 7 1 0 + 7 8 1 0 + 3 8 1 0 + 8 9 1 1 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 11 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 18 23 2 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 25 30 1 0 + 30 31 1 0 + 6 31 1 0 + 31 32 1 0 + 24 32 2 0 + 32 33 1 0 + 10 33 1 0 + 17 33 2 0 + 4 34 1 6 + 34 35 1 0 + 34 36 1 0 + 36 37 2 0 + 36 38 1 0 + 38 39 2 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 2 0 + 38 43 1 0 +M END +> <mr_id> (2) +8573 + +> <SMI> (2) +CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9 + +> <Cluster> (2) +2 + +$$$$ + + RDKit 2D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + -6.2193 5.8633 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1815 5.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8807 6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5835 5.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2907 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2907 -2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5870 -3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5835 -5.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8807 -6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1815 -5.2608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1852 -3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8880 -3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8880 3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1852 3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 12 17 1 0 + 10 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 7 23 1 0 + 18 23 1 0 + 5 24 1 0 + 24 25 2 0 + 2 25 1 0 +M END +> <mr_id> (3) +4027 + +> <SMI> (3) +Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1 + +> <Cluster> (3) +28 + +$$$$ + + RDKit 2D + + 26 28 0 0 1 0 0 0 0 0999 V2000 + -1.2878 3.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3292 3.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6267 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9300 3.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9364 4.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6187 1.4919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9971 -3.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2935 -3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2878 -5.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5824 -6.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5736 -7.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2702 -8.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9756 -7.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9844 -6.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1812 2.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3556 2.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3808 3.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 1 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 12 17 1 0 + 9 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 22 24 1 0 + 21 25 1 0 + 18 25 1 0 + 25 26 2 0 + 7 26 1 0 +M END +> <mr_id> (4) +600 + +> <SMI> (4) +CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1 + +> <Cluster> (4) +27 + +$$$$ + + RDKit 2D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7390 2.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2067 3.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9546 1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9492 0.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4469 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4153 2.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8906 2.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3937 1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4213 0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9460 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8193 4.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0353 5.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7489 7.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2483 7.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8192 8.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0341 6.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3205 4.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 2 7 1 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 8 12 1 0 + 11 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 13 18 1 0 + 10 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 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0 0 0 0 0 0 0 0 0 0 + -8.8906 2.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3937 1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4213 0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9460 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8193 4.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0353 5.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7489 7.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2483 7.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8192 8.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0341 6.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3205 4.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 4 9 1 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 10 14 1 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 15 20 1 0 + 12 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 24 26 1 0 + 26 27 2 0 + 21 27 1 0 +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 + + 29 33 0 0 0 0 0 0 0 0999 V2000 + -12.5295 0.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9608 1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.5918 2.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4606 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6699 0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1707 0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4652 1.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2527 3.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7520 3.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9730 1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9669 0.8711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6168 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7580 2.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2259 3.2843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6389 3.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1867 3.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1511 4.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5731 6.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0307 6.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0662 5.4154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 4 9 1 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 10 14 1 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 15 20 1 0 + 12 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 24 28 1 0 + 28 29 2 0 + 21 29 1 0 +M END +> <mr_id> (7) +4347423 + +> <SMI> (7) +NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4 + +> <Cluster> (7) +26 + +$$$$ + + RDKit 2D + + 32 34 0 0 0 0 0 0 0 0999 V2000 + 3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0031 3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3092 5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6108 5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9073 5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2112 5.9836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5072 5.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5010 4.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8111 5.9701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1072 5.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4114 5.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7053 5.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6949 3.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7299 3.0882 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3907 2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0969 3.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3803 1.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4150 0.8457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3367 0.8611 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3714 0.2536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9021 3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6005 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 22 1 0 + 22 23 2 0 + 17 23 1 0 + 22 24 1 0 + 24 25 1 0 + 24 26 1 0 + 24 27 1 0 + 12 28 1 0 + 28 29 2 0 + 9 29 1 0 + 7 30 2 0 + 30 31 1 0 + 31 32 2 0 + 5 32 1 0 +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 + + 35 42 0 0 1 0 0 0 0 0999 V2000 + -1.9455 5.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5513 4.8029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2400 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0600 2.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1471 2.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7748 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9800 -0.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1300 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3200 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5500 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5800 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3400 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1300 -2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2400 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4300 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7600 -4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2600 -5.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8500 -3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9971 -3.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6600 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6800 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7900 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9600 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9600 2.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6400 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6400 1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4900 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4500 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2400 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 6 + 3 4 1 0 + 5 4 1 6 + 5 6 1 0 + 6 7 1 0 + 7 8 1 1 + 7 9 1 0 + 3 9 1 0 + 9 10 1 6 + 10 11 1 0 + 7 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 13 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 23 25 1 0 + 20 25 2 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 27 32 1 0 + 32 33 1 0 + 5 33 1 0 + 33 34 1 0 + 26 34 2 0 + 34 35 1 0 + 12 35 1 0 + 19 35 2 0 +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 + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 7.1381 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0456 -2.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7409 -1.9129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7889 0.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3560 -1.3452 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2542 -4.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6559 -5.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7448 -4.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7580 -5.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3978 -6.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2231 -4.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2380 -6.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7032 -5.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0634 -4.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7181 -6.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1833 -6.4620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1993 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6630 -7.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.1108 -5.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0949 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6312 -5.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 16 1 0 + 10 16 1 0 + 4 17 2 0 + 17 18 1 0 + 17 19 1 0 + 2 19 2 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 6 + 24 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 27 32 1 0 +M END +> <mr_id> (10) +4362206 + +> <SMI> (10) +Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4 + +> <Cluster> (10) +24 + +$$$$ + + RDKit 2D + + 33 37 0 0 0 0 0 0 0 0999 V2000 + 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6012 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9015 3.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9069 5.2492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2089 5.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3543 7.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8231 7.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3167 8.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5665 6.4774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5572 5.3678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1993 2.9963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1969 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4939 0.7411 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4894 -0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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+ 21 32 1 0 + 19 33 2 0 + 8 33 1 0 +M END +> <mr_id> (11) +4270681 + +> <SMI> (11) +CN1CCN(CC1)c2cc(Nc3cc(C)n[nH]3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2 + +> <Cluster> (11) +23 + +$$$$ + + RDKit 2D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + -3.8915 7.2028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8958 6.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5995 5.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6050 3.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5942 -3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6345 -3.1520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5918 -5.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2915 -5.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0063 -5.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0038 -3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0421 -3.1443 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6321 -1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2030 3.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2444 3.1613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1976 5.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 12 18 1 0 + 18 19 1 0 + 11 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 2 0 + 23 24 1 0 + 10 24 1 0 + 24 25 1 0 + 7 25 2 0 + 5 26 1 0 + 26 27 1 0 + 26 28 2 0 + 2 28 1 0 +M END +> <mr_id> (12) +13932 + +> <SMI> (12) +Fc1ccc(Sc2ccc3c(c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1 + +> <Cluster> (12) +22 + +$$$$ + + RDKit 2D + + 30 33 0 0 0 0 0 0 0 0999 V2000 + -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6003 3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8969 2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1985 3.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2037 5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2450 5.8341 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9072 5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6056 5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5685 5.8503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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27 29 1 0 + 29 30 1 0 + 24 30 1 0 +M END +> <mr_id> (13) +13669 + +> <SMI> (13) +COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4 + +> <Cluster> (13) +0 + +$$$$ + + RDKit 2D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + -7.2684 9.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2336 10.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2447 11.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9512 12.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6467 12.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6119 12.6100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6355 10.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3318 9.7589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3229 8.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3587 7.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0191 7.5146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0102 6.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2918 5.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2976 3.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9982 3.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3004 3.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3063 5.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0825 2.3453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9291 9.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 12 17 1 0 + 15 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 25 27 1 0 + 18 27 1 0 + 22 27 2 0 + 7 28 2 0 + 2 28 1 0 +M END +> <mr_id> (14) +4343227 + +> <SMI> (14) +Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3cccc4[nH]nc(N)c34)c1 + +> <Cluster> (14) +21 + +$$$$ + + RDKit 2D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 0.9024 -2.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8923 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6217 1.4865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9153 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9050 -0.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2216 1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2319 2.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5360 3.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8299 2.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8197 1.4467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5156 0.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5085 -0.7952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8042 -1.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7971 -3.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0910 -3.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0809 -5.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7768 -6.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4829 -5.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4930 -3.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 12 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 20 25 1 0 + 8 26 2 0 + 26 27 1 0 + 27 28 2 0 + 6 28 1 0 + 2 28 1 0 +M END +> <mr_id> (15) +4309480 + +> <SMI> (15) +CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc21 + +> <Cluster> (15) +20 + +$$$$ + + RDKit 2D + + 38 41 0 0 0 0 0 0 0 0999 V2000 + 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7907 -1.5158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0920 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0940 0.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3907 -1.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6919 -0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9910 -1.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2901 -0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2901 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.5883 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -15.5861 2.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -16.8826 3.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -16.8774 5.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -18.1730 5.9936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -18.1671 7.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.5758 5.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2793 5.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2845 3.7271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9910 1.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6920 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2060 2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2469 3.5887 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1686 3.5950 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2096 4.1917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 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 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 23 26 2 0 + 26 27 1 0 + 27 28 2 0 + 21 28 1 0 + 19 29 1 0 + 29 30 2 0 + 16 30 1 0 + 11 31 1 0 + 31 32 2 0 + 8 32 1 0 + 32 33 1 0 + 33 34 1 0 + 33 35 1 0 + 33 36 1 0 + 6 37 1 0 + 37 38 1 0 + 3 38 1 0 +M END +> <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 + + 37 40 0 0 0 0 0 0 0 0999 V2000 + -7.8008 4.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8002 5.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5006 6.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4983 7.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7964 8.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7945 9.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7434 -5.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2117 -5.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8286 -6.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3220 -7.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0222 -6.0742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9400 -8.4163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4334 -8.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0531 -9.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5459 -10.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4192 -8.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7995 -7.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4981 -6.5169 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3067 -7.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9571 -4.2322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9496 -3.1210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 3 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 1 0 + 28 30 2 0 + 24 30 1 0 + 19 31 1 0 + 31 32 1 0 + 17 32 2 0 + 15 33 2 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 14 36 1 0 + 36 37 2 0 + 11 37 1 0 +M END +> <mr_id> (17) +4345887 + +> <SMI> (17) +CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1 + +> <Cluster> (17) +0 + +$$$$ + + RDKit 2D + + 39 43 0 0 0 0 0 0 0 0999 V2000 + 0.0203 11.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8122 10.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3969 9.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4375 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8881 8.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3087 9.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2681 11.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0118 7.4927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4782 7.8082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2314 6.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2305 5.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8775 6.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5812 5.2552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6288 3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2907 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2907 -2.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5870 -3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5812 -5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8775 -6.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8739 -7.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1711 -8.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4720 -7.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4757 -6.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1785 -5.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7218 6.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4254 7.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2123 5.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9155 6.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 2 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 8 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 24 29 1 0 + 20 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 17 35 1 0 + 30 35 1 0 + 10 36 1 0 + 36 37 1 0 + 36 38 1 0 + 36 39 1 0 +M END +> <mr_id> (18) +7815 + +> <SMI> (18) +Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C + +> <Cluster> (18) +18 + +$$$$ + + RDKit 2D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + 14.5283 -3.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4887 -3.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4884 -5.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5277 -4.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1912 -3.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0344 -1.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5671 -1.2623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8389 -2.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3466 -2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7381 -4.0910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2484 -4.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4984 -5.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0312 -5.2378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2447 -3.1359 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8209 -3.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 18 23 1 0 + 14 24 1 0 + 11 24 1 0 + 8 25 1 0 + 5 25 1 0 +M END +> <mr_id> (19) +4209966 + +> <SMI> (19) +CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1 + +> <Cluster> (19) +17 + +$$$$ + + RDKit 2D + + 29 33 0 0 0 0 0 0 0 0999 V2000 + -10.5010 9.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9159 8.5706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4160 8.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6846 7.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4529 5.9513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9528 5.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6842 7.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7211 4.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4898 3.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7577 2.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2537 2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2684 0.8961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9086 1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0309 2.9602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4850 3.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2015 4.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2928 2.6973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 2.6973 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6486 -1.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 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 + 2 7 1 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 11 15 1 0 + 15 16 2 0 + 8 16 1 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 21 22 1 0 + 21 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 20 26 1 0 + 26 27 1 0 + 27 28 1 0 + 17 28 1 0 + 28 29 2 0 +M END +> <mr_id> (20) +4362207 + +> <SMI> (20) +CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4c(N)c5c(F)cccc5[nH]c4=O + +> <Cluster> (20) +16 + +$$$$ + + RDKit 2D + + 37 41 0 0 0 0 0 0 0 0999 V2000 + 2.0907 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0872 0.0382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8208 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3207 1.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0514 2.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2823 3.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7825 3.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0518 2.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0134 5.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2133 5.2968 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3978 6.3083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5975 6.3266 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6217 1.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9153 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2219 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5133 0.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4980 -0.8010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1914 -1.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9001 -0.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1761 -3.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3795 -3.9124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8992 -5.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3993 -5.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9526 -3.8839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5045 -6.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9789 -7.6197 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3126 -6.3777 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7873 -7.4796 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 5 10 1 0 + 8 11 1 0 + 11 12 1 0 + 11 13 1 0 + 11 14 1 0 + 3 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 20 25 1 0 + 24 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 26 30 1 0 + 29 31 1 0 + 31 32 1 0 + 31 33 1 0 + 31 34 1 0 + 18 35 2 0 + 35 36 1 0 + 36 37 2 0 + 2 37 1 0 + 16 37 1 0 +M END +> <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 + + 34 37 0 0 0 0 0 0 0 0999 V2000 + -6.2193 5.8633 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1815 5.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8807 6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5835 5.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2907 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8911 -1.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8890 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1872 -3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1850 -5.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4832 -6.0096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4833 -7.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7823 -8.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0814 -7.5096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0814 -6.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7824 -5.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8911 1.5017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8890 3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8487 3.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1872 3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1855 4.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8880 3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1852 3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2259 3.1633 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 18 23 1 0 + 13 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 28 29 2 0 + 24 30 1 0 + 30 31 2 0 + 7 31 1 0 + 11 31 1 0 + 5 32 1 0 + 32 33 2 0 + 2 33 1 0 + 33 34 1 0 +M END +> <mr_id> (22) +902 + +> <SMI> (22) +Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl + +> <Cluster> (22) +0 + +$$$$ + + RDKit 2D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + -3.5973 1.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5944 3.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8917 3.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8881 5.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5873 6.0231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2900 5.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2935 3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9971 3.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0446 3.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5806 7.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6174 8.1281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2781 8.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2714 9.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2661 10.9701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 2 7 1 0 + 7 8 1 6 + 8 9 1 0 + 8 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 10 18 1 0 + 14 18 2 0 + 5 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 + 22 23 3 0 +M END +> <mr_id> (23) +4362208 + +> <SMI> (23) +C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N + +> <Cluster> (23) +14 + +$$$$ + + RDKit 2D + + 33 36 0 0 0 0 0 0 0 0999 V2000 + 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5205 -6.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0570 -7.5366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5570 -7.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3261 -8.7469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8185 -8.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7045 -9.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1957 -9.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8011 -8.2639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9152 -7.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3995 -5.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4240 -7.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0821 -10.8474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4789 -12.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3668 -13.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8577 -13.2656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7485 -14.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2401 -14.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9523 -15.2727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4609 -11.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5731 -10.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0935 -6.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 6 8 2 0 + 2 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 21 23 2 0 + 17 23 1 0 + 19 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 27 31 1 0 + 31 32 1 0 + 24 32 1 0 + 15 33 1 0 + 12 33 1 0 +M END +> <mr_id> (24) +4272835 + +> <SMI> (24) +Cc1cccc(Cl)c1NC(=O)c2cnc(Nc3cc(nc(C)n3)N4CCN(CCO)CC4)s2 + +> <Cluster> (24) +13 + +$$$$ + + RDKit 2D + + 33 35 0 0 0 0 0 0 0 0999 V2000 + -4.9447 3.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8926 -1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9319 -2.0991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6056 -5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9072 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2037 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2450 -5.8341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1985 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2356 -3.1342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8969 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 -1.5019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8664 -3.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 -5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5006 -6.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4983 -7.5109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5362 -8.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4579 -8.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 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 + 8 9 2 0 + 9 10 1 0 + 10 11 3 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 1 0 + 19 21 2 0 + 14 21 1 0 + 12 22 2 0 + 6 22 1 0 + 22 23 1 0 + 23 24 2 0 + 4 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 31 33 1 0 +M END +> <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 + +$$$$ + + RDKit 2D + + 29 31 0 0 0 0 0 0 0 0999 V2000 + -6.2404 5.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 5.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6056 -5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9072 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2037 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1985 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4956 -2.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5328 -2.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8969 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 -5.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2404 -5.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 3 0 + 18 21 2 0 + 14 21 1 0 + 12 22 2 0 + 8 22 1 0 + 22 23 1 0 + 23 24 2 0 + 6 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 +M END +> <mr_id> (26) +2050 + +> <SMI> (26) +COCCOc1cc2ncnc(Nc3cccc(C#C)c3)c2cc1OCCOC + +> <Cluster> (26) +0 + +$$$$ + + RDKit 2D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + -1.2770 7.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2813 5.9982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5829 5.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5882 3.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2919 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0099 3.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0470 3.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0151 5.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6486 1.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8926 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1905 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4908 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4931 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1953 3.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8951 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8568 3.6007 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 1 + 6 8 1 0 + 2 8 1 0 + 5 9 1 1 + 9 10 2 0 + 10 11 1 0 + 10 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 9 21 1 0 + 15 21 2 0 + 19 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 22 27 1 0 + 27 28 1 0 +M END +> <mr_id> (27) +3645 + +> <SMI> (27) +CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccccc4Cl + +> <Cluster> (27) +12 + +$$$$ + + RDKit 2D + + 31 34 0 0 0 0 0 0 0 0999 V2000 + -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6056 -5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9072 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2037 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2450 -5.8341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1985 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2356 -3.1342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8969 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 -5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5006 -6.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5005 -7.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7994 -8.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0986 -7.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0988 -6.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7999 -5.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 16 18 2 0 + 11 18 1 0 + 9 19 2 0 + 5 19 1 0 + 19 20 1 0 + 20 21 2 0 + 3 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 26 31 1 0 +M END +> <mr_id> (28) +7006 + +> <SMI> (28) +COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4 + +> <Cluster> (28) +0 + +$$$$ + + RDKit 2D + + 27 29 0 0 0 0 0 0 0 0999 V2000 + 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8990 0.7455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2003 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2004 2.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4995 3.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7985 2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0998 3.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3985 2.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3933 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6898 0.7340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9914 1.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.0285 0.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9966 2.9795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7002 3.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7044 4.9340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7985 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4994 0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5025 -0.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5426 -1.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 14 20 1 0 + 20 21 1 0 + 12 22 1 0 + 22 23 2 0 + 9 23 1 0 + 23 24 1 0 + 24 25 1 0 + 6 26 1 0 + 26 27 2 0 + 3 27 1 0 +M END +> <mr_id> (29) +4362210 + +> <SMI> (29) +COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1 + +> <Cluster> (29) +11 + +$$$$ + + RDKit 2D + + 31 34 0 0 0 0 0 0 0 0999 V2000 + -4.6549 0.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6187 1.4919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0907 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7889 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6267 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9282 3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9331 5.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6365 5.9928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3350 5.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0361 5.9990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2650 5.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5642 6.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8631 5.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8628 3.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9020 3.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5637 3.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2648 3.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5634 1.4998 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6021 0.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5238 0.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5626 0.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3301 3.7470 0.0000 N 0 0 0 0 0 0 0 0 0 0 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 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 23 25 1 0 + 25 26 2 0 + 20 26 1 0 + 25 27 1 0 + 27 28 2 0 + 27 29 2 0 + 27 30 1 0 + 18 31 2 0 + 14 31 1 0 +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 + + 37 41 0 0 0 0 0 0 0 0999 V2000 + 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7876 -1.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8299 -0.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7802 -3.0220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0758 -3.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0707 -5.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3671 -6.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6687 -5.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7059 -5.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6740 -3.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9748 -3.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9779 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2769 -0.7892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2770 0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9780 1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6789 0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6789 -0.7891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3792 1.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3768 2.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0766 3.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7787 2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7811 1.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0813 0.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3776 -3.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 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 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 7 12 1 0 + 10 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 23 28 1 0 + 27 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 29 34 1 0 + 21 35 2 0 + 16 35 1 0 + 5 36 1 0 + 36 37 1 0 + 2 37 1 0 +M END +> <mr_id> (31) +2087 + +> <SMI> (31) +CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1 + +> <Cluster> (31) +9 + +$$$$ + + RDKit 2D + + 27 29 0 0 0 0 0 0 0 0999 V2000 + 4.0391 -6.2662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3372 -5.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8056 -3.8679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5988 1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5996 2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6378 0.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6383 2.0999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3786 -3.8595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8372 -5.2877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9498 -6.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4321 -7.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5420 -6.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4322 -7.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9518 -8.6377 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9229 -7.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5234 -5.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6333 -4.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1427 -4.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4306 -3.9902 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 6 11 1 0 + 9 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 4 16 2 0 + 16 17 1 0 + 2 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 2 0 + 21 22 1 0 + 21 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 20 26 1 0 + 26 27 1 0 +M END +> <mr_id> (32) +4197090 + +> <SMI> (32) +Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nn1C(=O)c3c(F)cccc3F + +> <Cluster> (32) +8 + +$$$$ + + RDKit 2D + + 40 44 0 0 0 0 0 0 0 0999 V2000 + -12.6605 -0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9527 -1.2335 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -12.4383 -2.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -13.1458 -1.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4605 -1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8531 0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3610 0.4613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7536 1.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2640 1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5150 3.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0476 2.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9086 1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2594 0.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6003 3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6056 5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9072 5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2037 5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5045 5.9863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5075 7.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8083 8.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8136 9.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1152 10.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4116 9.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4065 8.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4437 7.6233 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1049 7.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1985 3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2356 3.1342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8969 2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 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 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 9 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 1 0 + 33 35 2 0 + 29 35 1 0 + 26 36 1 0 + 36 37 1 0 + 36 38 2 0 + 23 38 1 0 + 21 39 1 0 + 17 39 1 0 + 39 40 2 0 + 14 40 1 0 +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 + + 35 40 0 0 1 0 0 0 0 0999 V2000 + -8.6033 -1.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5631 -0.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5616 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2641 -1.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9600 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6300 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2900 -0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9500 -1.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2800 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5200 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8600 -0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8600 0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3300 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6977 2.5323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2300 0.1400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3300 -1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7095 -2.2284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5200 1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2800 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9500 1.6700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2700 0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6200 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9500 0.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4800 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2400 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4700 5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0500 5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8200 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0500 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0400 -2.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8200 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0400 -5.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4900 -5.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2500 -4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4800 -2.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 5 4 1 1 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 11 16 1 0 + 16 17 2 0 + 12 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 5 23 1 0 + 20 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 18 29 1 0 + 24 29 1 0 + 10 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 8 35 1 0 + 30 35 1 0 +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 + + 41 45 0 0 0 0 0 0 0 0999 V2000 + -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 -5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5006 -6.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5005 -7.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7994 -8.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0986 -7.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0988 -6.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7999 -5.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 2.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5942 3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5918 5.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2915 5.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0063 5.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0038 3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2859 7.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3231 8.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0161 8.2454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0217 9.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3220 10.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3245 11.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0267 12.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0261 14.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2735 14.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2739 16.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3127 14.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2736 11.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2761 10.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 5 10 1 0 + 10 11 1 0 + 11 12 2 0 + 3 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 17 22 1 0 + 6 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 23 28 1 0 + 26 29 1 0 + 29 30 2 0 + 29 31 1 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 37 39 1 0 + 35 40 1 0 + 40 41 2 0 + 32 41 1 0 +M END +> <mr_id> (35) +4291116 + +> <SMI> (35) +COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5 + +> <Cluster> (35) +5 + +$$$$ + + RDKit 2D + + 34 38 0 0 0 0 0 0 0 0999 V2000 + -5.7794 -9.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8342 -9.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7215 -9.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0445 -7.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4347 -6.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6418 -5.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4588 -4.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6629 -3.0890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4777 -2.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6909 -0.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5360 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1322 -0.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1017 0.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4087 0.6930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2438 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7297 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5918 -1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0835 -2.6775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0862 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7221 -0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8635 1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3690 0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6835 1.9830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7996 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9546 -2.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7236 -4.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6594 -5.1934 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3554 -4.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8174 -3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5686 -2.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8835 -1.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0918 -2.7364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0686 -5.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8615 -6.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 16 22 1 0 + 22 23 1 0 + 15 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 1 0 + 26 28 2 0 + 28 29 1 0 + 29 30 2 0 + 24 30 1 0 + 30 31 1 0 + 12 31 1 0 + 31 32 2 0 + 9 32 1 0 + 7 33 1 0 + 33 34 2 0 + 4 34 1 0 +M END +> <mr_id> (36) +4297285 + +> <SMI> (36) 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/constrained_conf_gen_output1.sdf Tue Jul 21 05:22:23 2020 -0400 @@ -0,0 +1,12550 @@ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 9.1252 0.5350 1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1887 -0.3817 0.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8030 -0.1676 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2021 0.9979 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8167 1.1629 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0017 0.1666 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5365 0.3642 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0623 1.5348 0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6533 -0.7523 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6268 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1922 -0.0627 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5070 0.3799 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4163 0.0957 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6858 0.6629 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0268 -0.7174 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6792 -1.0451 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6065 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0577 1.5368 0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6547 -0.7518 0.6511 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2545 -0.6262 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1925 -0.0620 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5074 0.3801 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4160 0.0955 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6857 0.6623 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0254 -0.7175 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6773 -1.0450 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 6 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 11 2 1 0 + 21 15 1 0 +M CHG 2 7 1 9 -1 +M END +> <reactant_uuid> (176) +8a5f2c5a-14c0-4885-8fd7-c3e4e03eedd4 + +> <source_uuid> (176) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (176) +0.0998195877725791 + +> <SourceMolNum> (176) +88 + +> <ConformerNum> (176) +2 + +$$$$ + + RDKit 3D + 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0 0 0 0 0 0 0 0 0 0 + 5.5480 0.7300 21.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3230 0.3480 20.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 4 1 0 + 2 10 1 0 + 4 6 1 0 + 10 8 1 0 + 3 11 2 0 + 11 5 1 0 + 11 12 1 0 + 6 5 1 0 + 5 8 1 0 + 7 14 1 0 + 7 15 1 0 + 14 13 2 0 + 15 9 2 0 + 15 19 1 0 + 9 16 1 0 + 16 17 2 0 + 12 13 1 0 + 13 19 1 0 + 19 18 2 0 + 17 18 1 0 +M END +$$$$ +Mpro-x1249_0 + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 8.5420 0.5850 24.9250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7940 1.3450 24.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2640 2.3450 23.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9260 0.9180 25.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0600 -1.8530 20.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5640 0.9570 23.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8450 0.2990 24.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4250 0.8450 23.8150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0070 0.9620 23.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8550 0.3860 22.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5210 -0.8490 22.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3580 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/pbf_ev_output1.sdf Tue Jul 21 05:22:23 2020 -0400 @@ -0,0 +1,3237 @@ + + RDKit 3D + + 26 30 0 0 0 0 0 0 0 0999 V2000 + 5.7817 1.5920 -0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9278 0.4991 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4650 -0.7807 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6765 -1.9128 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3109 -1.7100 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7551 -0.4588 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5583 0.6333 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2948 -0.3479 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6925 0.8501 -0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6362 0.9861 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2747 2.2538 0.1751 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0536 2.6449 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9622 4.1038 1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8706 4.9014 0.4861 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7722 4.5334 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1254 3.1921 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4436 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C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5720 0.4230 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5287 0.5208 2.1131 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5394 -0.1298 2.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5812 -0.8763 2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6063 1.3443 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8698 1.0161 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0269 -0.1084 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 12 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 20 25 1 0 + 8 26 2 0 + 26 27 1 0 + 27 28 2 0 + 6 28 1 0 + 2 28 1 0 +M END +> <mr_id> (15) +4309480 + +> <SMI> (15) +CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc21 + +> <distance> (15) +0.58218233257564955 + +> <angle_0> (15) +61.899512816329789 + +> <angle_1> (15) +15.760274654858145 + +$$$$ + + RDKit 3D + + 38 41 0 0 0 0 0 0 0 0999 V2000 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F 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9318 0.2920 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2551 0.2450 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2557 0.1402 1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9416 0.0807 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9348 -0.0206 2.1886 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6516 -0.0768 1.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7876 -0.1722 2.7209 O 0 0 0 0 0 0 0 0 0 0 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 + 2 7 1 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 11 15 1 0 + 15 16 2 0 + 8 16 1 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 21 22 1 0 + 21 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 20 26 1 0 + 26 27 1 0 + 27 28 1 0 + 17 28 1 0 + 28 29 2 0 +M END +> <mr_id> (20) +4362207 + +> <SMI> (20) +CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4c(N)c5c(F)cccc5[nH]c4=O + +> <distance> (20) +0.11152559517420758 + +> <angle_0> (20) +49.911296910921052 + +> <angle_1> (20) +2.0973740465872597 + +> <angle_2> 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28 31 0 0 1 0 0 0 0 0999 V2000 + 4.0669 3.5296 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2571 2.7749 0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0337 2.4514 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2777 1.2838 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1937 0.3182 -0.5750 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.6619 0.3181 0.2301 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3259 0.8657 1.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0910 1.7473 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5749 -1.0453 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3182 -2.1698 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6635 -2.1591 -0.3649 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7169 -3.3715 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3760 -3.4620 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2306 -4.6821 0.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3804 -2.3051 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7112 -2.4251 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2396 -3.5426 1.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4791 -1.3332 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8744 -0.0986 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6011 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ref_mol.sdf Tue Jul 21 05:22:23 2020 -0400 @@ -0,0 +1,49 @@ + + RDKit 3D + + 11 11 0 0 0 0 0 0 0 0999 V2000 + 3.9712 0.1501 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5166 0.3848 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6474 -0.7021 0.6617 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2473 -0.5387 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2286 -0.2315 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4500 0.4259 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3911 0.0755 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0310 -0.7738 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6867 -1.0391 1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6323 0.7131 0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0373 1.5357 0.5544 O 0 0 0 0 0 0 0 0 0 0 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 + 8 9 2 0 + 7 10 1 0 + 2 11 2 0 + 9 4 1 0 +M END +> <Amides> (1) +[{, uuid, 8239add3-47ea-40a0-a326-d93c45f9cfb2, source, CC(=O)Cl, format, smiles, }, {, uuid, 33509b1f-56f4-4a43-bc9f-5aea174b9dad, source, Nc1ccc(O)cc1, format, smiles, }] + +> <N-Alkylation> (1) +[{, uuid, c5420e1a-a5fe-4ca6-b815-0d243a87c559, source, Nc1ccc(O)cc1, format, smiles, }, {, uuid, 19252796-114d-45d3-ac6f-1e6d497314e5, source, CC(=O)Br, format, smiles, }] + +> <SNAr> (1) +[{, uuid, 1b3d2bc5-963d-482d-8b19-9af7303add11, source, CC(N)=O, format, smiles, }, {, uuid, bc66f13d-18f7-41bd-9b0f-77614ba1ecdc, source, Oc1ccc(Br)cc1, format, smiles, }] + +> <chain> (1) +A + +> <cmpd_id> (1) +CMPD_FIVE + +> <model_id> (1) +4CUT + +> <path_to_pdb> (1) +WONKA_DATA/4CUT.pdb + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rxn_maker_output1.sdf Tue Jul 21 05:22:23 2020 -0400 @@ -0,0 +1,77800 @@ + + RDKit 2D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 4.6954 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2268 -0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2284 -1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7597 -0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4548 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0646 0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7090 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7074 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1760 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6464 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6480 1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1793 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1810 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8174 3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8881 5.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5873 6.0231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2900 5.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2935 3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9971 3.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0446 3.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5806 7.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6174 8.1281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2781 8.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2714 9.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2661 10.9701 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C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7723 8.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0332 7.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 6 + 3 4 1 0 + 4 5 1 0 + 6 5 1 6 + 6 7 1 0 + 7 8 1 0 + 3 8 1 0 + 8 9 1 1 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 11 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 18 23 2 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 25 30 1 0 + 30 31 1 0 + 6 31 1 0 + 31 32 1 0 + 24 32 2 0 + 32 33 1 0 + 10 33 1 0 + 17 33 2 0 + 4 34 1 6 + 34 35 1 0 + 34 36 1 0 + 36 37 2 0 + 36 38 1 0 + 38 39 2 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 2 0 + 38 43 1 0 +M END +> <mr_id> (2) +8573 + +> <SMI> (2) +CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9 + +$$$$ + + RDKit 2D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + -6.2193 5.8633 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1815 5.2608 0.0000 C 0 0 0 0 0 0 0 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8664 -3.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 -5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5006 -6.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4983 -7.5109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5362 -8.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4579 -8.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 3 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 1 0 + 19 21 2 0 + 14 21 1 0 + 12 22 2 0 + 6 22 1 0 + 22 23 1 0 + 23 24 2 0 + 4 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 31 33 1 0 +M END +> <mr_id> (25) +2423880 + +> <SMI> (25) +CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C + +$$$$ + + RDKit 2D + + 29 31 0 0 0 0 0 0 0 0999 V2000 + -6.2404 5.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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+ -5.2025 -5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5006 -6.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5005 -7.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7994 -8.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0986 -7.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0988 -6.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7999 -5.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 2.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5942 3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5918 5.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2915 5.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0063 5.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0038 3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2859 7.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3231 8.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0161 8.2454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0217 9.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3220 10.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3245 11.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0267 12.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0261 14.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2735 14.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2739 16.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3127 14.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2736 11.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2761 10.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 5 10 1 0 + 10 11 1 0 + 11 12 2 0 + 3 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 17 22 1 0 + 6 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 23 28 1 0 + 26 29 1 0 + 29 30 2 0 + 29 31 1 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 37 39 1 0 + 35 40 1 0 + 40 41 2 0 + 32 41 1 0 +M END +> <mr_id> (35) +4291116 + +> <SMI> (35) +COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5 + +$$$$ + + RDKit 2D + + 34 38 0 0 0 0 0 0 0 0999 V2000 + -5.7794 -9.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8342 -9.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7215 -9.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0445 -7.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4347 -6.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6418 -5.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4588 -4.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6629 -3.0890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4777 -2.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6909 -0.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5360 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1322 -0.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1017 0.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4087 0.6930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2438 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7297 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5918 -1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0835 -2.6775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0862 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7221 -0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8635 1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3690 0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6835 1.9830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7996 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9546 -2.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7236 -4.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6594 -5.1934 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3554 -4.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8174 -3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5686 -2.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8835 -1.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0918 -2.7364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0686 -5.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8615 -6.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 16 22 1 0 + 22 23 1 0 + 15 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 1 0 + 26 28 2 0 + 28 29 1 0 + 29 30 2 0 + 24 30 1 0 + 30 31 1 0 + 12 31 1 0 + 31 32 2 0 + 9 32 1 0 + 7 33 1 0 + 33 34 2 0 + 4 34 1 0 +M END +> <mr_id> (36) +4297285 + +> <SMI> (36) +OC(=O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c5cc(Cl)ccc5-c3n2)cc1 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/sulfonyl_chloride.sdf Tue Jul 21 05:22:23 2020 -0400 @@ -0,0 +1,30 @@ + + RDKit + + 12 12 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 8 3 1 0 +M END +$$$$ \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/xcos.xml Tue Jul 21 05:22:23 2020 -0400 @@ -0,0 +1,80 @@ +<tool id="ctb_im_xcos" name="XCos" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> + <description>scoring</description> + <macros> + <import>macros.xml</import> + <token name="@GALAXY_VERSION@">0</token> + </macros> + <expand macro="requirements" /> + <command detect_errors="exit_code"> +<![CDATA[ + +xcos + -if sdf + --fragments-format sdf + -of sdf + --no-gzip + -f '$fragments' + -i '$poses' + -o output +]]> + </command> + <inputs> + <param name="poses" format="sdf" type="data" label="Poses to score" help="In SDF format"/> + <param name="fragments" format="sdf" type="data" label="Fragments to compare" help="In SDF format"/> + </inputs> + <outputs> + <data format="sdf" name="output" from_work_dir="output.sdf" /> + </outputs> + <tests> + <test> + <param name="poses" ftype='sdf' value="poses.sdf" /> + <param name="fragments" ftype='sdf' value="hits-17.sdf" /> + <output name="output" ftype='sdf'> + <assert_contents> + <has_text text="XCos_Score3" /> + <has_n_lines n="818" /> + </assert_contents> + </output> + </test> + </tests> + <help> +<![CDATA[ + +.. class:: infomark + +**What this tool does** + +XCos is a reverse shape and feature overlap score for a pose compared to a set of ligands that identifies which ligands +best overlap. +The molecule is fragmented using the BRICS algorithm and each fragment (bit) is compared to the ligands using the SuCOS +methodology. The resulting scores are the combined scores of the bits. + +XCoseScore1 - +XCoseScore2 - +XCoseScore3 - + +XCos was conceived and implemented by Warren Thompson <warren.thompson@diamond.ac.uk>. +The original code can be found here: https://github.com/Waztom/xchem-notebooks/blob/master/XCOS.ipynb + +----- + +.. class:: infomark + +**Input** + +- poses: SD-file of ligand poses to score +- fragments: SD-file of fragments to compare the poses + +----- + +.. class:: infomark + + **Output** + +SD-file with the XCos scores added. + + +]]> + </help> + <expand macro="citations" /> +</tool>