mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
500 lines
14 KiB
Plaintext
500 lines
14 KiB
Plaintext
6603430
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Mrv0541 02141312522D
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27 29 0 0 0 0 999 V2000
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4.2968 7.5367 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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2.5849 2.4015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.1145 3.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.6062 4.5873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.3358 2.8957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.5625 0.4846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.6699 1.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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5.3866 3.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.1407 3.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2523 1.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9974 1.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1724 1.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.1915 4.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0900 2.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9175 1.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.7506 3.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.4373 4.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6073 0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0798 2.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.5554 3.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.8013 4.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.2423 5.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7654 0.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4999 1.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4044 0.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.9194 3.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.8520 5.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2 10 1 0 0 0 0
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2 15 1 0 0 0 0
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3 20 1 0 0 0 0
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3 26 1 0 0 0 0
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4 21 1 0 0 0 0
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4 27 1 0 0 0 0
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5 9 1 0 0 0 0
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5 14 1 0 0 0 0
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6 11 1 0 0 0 0
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6 25 2 0 0 0 0
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7 14 2 0 0 0 0
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7 25 1 0 0 0 0
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8 9 1 0 0 0 0
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8 13 1 0 0 0 0
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10 11 2 0 0 0 0
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10 14 1 0 0 0 0
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11 12 1 0 0 0 0
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12 15 1 0 0 0 0
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12 18 2 0 0 0 0
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13 16 2 0 0 0 0
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13 17 1 0 0 0 0
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15 19 2 0 0 0 0
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16 20 1 0 0 0 0
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17 22 2 0 0 0 0
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18 23 1 0 0 0 0
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19 24 1 0 0 0 0
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20 21 2 0 0 0 0
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21 22 1 0 0 0 0
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23 24 2 0 0 0 0
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M END
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> <CdId>
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1
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> <Mol Weight>
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385.844
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> <Formula>
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C20H20ClN3O3
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> <PUBCHEM_COMPOUND_CID>
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6603430
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> <NumRings>
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4
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> <NumAromaticRings>
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4
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> <NumSaturatedRings>
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0
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> <NumAromaticHeterocycles>
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2
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> <NumAromaticCarbocycles>
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2
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> <NumSaturatedHeterocycles>
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0
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> <NumSaturatedCarbocycles>
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0
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> <NumAliphaticRings>
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0
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> <NumAliphaticHeterocycles>
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0
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> <NumAliphaticCarbocycles>
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0
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> <NumHeterocycles>
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2
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$$$$
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6603155
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Mrv0541 02141312522D
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23 24 0 0 0 0 999 V2000
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0.0000 3.9225 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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4.5838 3.4715 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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5.5099 5.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.3539 4.9235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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5.6637 4.2560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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5.9187 3.4715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.5368 0.9240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.2045 6.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3840 6.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5400 7.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8991 6.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0551 7.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2346 7.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6894 5.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5333 4.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.8387 4.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1978 4.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2512 2.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2512 2.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.9658 1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5368 1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.9658 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2512 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2 16 1 0 0 0 0
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2 18 1 0 0 0 0
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3 14 2 0 0 0 0
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4 14 1 0 0 0 0
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4 15 1 0 0 0 0
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4 16 1 0 0 0 0
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5 6 1 0 0 0 0
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5 16 2 0 0 0 0
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6 18 2 0 0 0 0
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7 21 1 0 0 0 0
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7 23 2 0 0 0 0
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8 9 1 0 0 0 0
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8 10 1 0 0 0 0
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8 14 1 0 0 0 0
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9 11 1 0 0 0 0
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10 12 1 0 0 0 0
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11 13 1 0 0 0 0
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12 13 1 0 0 0 0
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15 17 1 0 0 0 0
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18 19 1 0 0 0 0
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19 20 1 0 0 0 0
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19 21 2 0 0 0 0
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20 22 2 0 0 0 0
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22 23 1 0 0 0 0
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M END
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> <CdId>
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4
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> <Mol Weight>
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352.882
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> <Formula>
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C16H21ClN4OS
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> <PUBCHEM_COMPOUND_CID>
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6603155
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> <NumRings>
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3
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> <NumAromaticRings>
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2
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> <NumSaturatedRings>
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1
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> <NumAromaticHeterocycles>
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2
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> <NumAromaticCarbocycles>
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0
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> <NumSaturatedHeterocycles>
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0
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> <NumSaturatedCarbocycles>
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1
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> <NumAliphaticRings>
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1
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> <NumAliphaticHeterocycles>
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0
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> <NumAliphaticCarbocycles>
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1
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> <NumHeterocycles>
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2
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$$$$
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6603129
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Mrv0541 02141312522D
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19 20 0 0 0 0 999 V2000
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0.0000 2.9986 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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4.3641 3.3990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.6496 4.6365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.3641 5.8740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.6496 2.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0785 4.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3641 4.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6496 2.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0785 5.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.8161 4.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9352 1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3641 1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.8161 5.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.5635 4.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.5635 5.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9352 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3641 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6496 5.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6496 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2 5 1 0 0 0 0
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2 7 1 0 0 0 0
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3 7 2 0 0 0 0
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3 18 1 0 0 0 0
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4 9 1 0 0 0 0
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4 18 2 0 0 0 0
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5 8 1 0 0 0 0
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6 7 1 0 0 0 0
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6 9 1 0 0 0 0
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6 10 2 0 0 0 0
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8 11 2 0 0 0 0
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8 12 1 0 0 0 0
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9 13 2 0 0 0 0
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10 14 1 0 0 0 0
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11 16 1 0 0 0 0
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12 17 2 0 0 0 0
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13 15 1 0 0 0 0
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14 15 2 0 0 0 0
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16 19 2 0 0 0 0
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17 19 1 0 0 0 0
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M END
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> <CdId>
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5
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> <Mol Weight>
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271.745
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> <Formula>
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C15H14ClN3
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> <PUBCHEM_COMPOUND_CID>
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6603129
|
|
|
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> <NumRings>
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3
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|
|
|
> <NumAromaticRings>
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3
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|
|
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> <NumSaturatedRings>
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0
|
|
|
|
> <NumAromaticHeterocycles>
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|
1
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|
|
|
> <NumAromaticCarbocycles>
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2
|
|
|
|
> <NumSaturatedHeterocycles>
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|
0
|
|
|
|
> <NumSaturatedCarbocycles>
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|
0
|
|
|
|
> <NumAliphaticRings>
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|
0
|
|
|
|
> <NumAliphaticHeterocycles>
|
|
0
|
|
|
|
> <NumAliphaticCarbocycles>
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0
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|
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|
> <NumHeterocycles>
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1
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|
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$$$$
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6603036
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Mrv0541 02141312522D
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35 37 0 0 1 0 999 V2000
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3.2819 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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4.0154 8.1690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.1673 6.5362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
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0.4429 6.1065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.3009 4.4565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
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2.5864 7.3440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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5.5424 6.2497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
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1.8720 6.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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4.0154 5.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5864 5.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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3.3009 6.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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1.8720 6.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.7299 6.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.5864 8.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3009 6.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.0727 5.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8245 7.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1575 5.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0154 4.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3009 8.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0154 7.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.8851 5.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6.6370 7.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1575 4.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.2976 4.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4429 4.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7673 3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8720 4.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1100 3.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.4429 3.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.0494 2.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.8720 3.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.3922 3.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.1575 3.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8619 2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2 20 1 0 0 0 0
|
|
2 21 1 0 0 0 0
|
|
3 22 1 0 0 0 0
|
|
3 23 1 0 0 0 0
|
|
4 18 2 0 0 0 0
|
|
5 19 2 0 0 0 0
|
|
6 12 1 0 0 0 0
|
|
6 14 1 0 0 0 0
|
|
6 15 1 0 0 0 0
|
|
7 13 1 0 0 0 0
|
|
7 16 1 0 0 0 0
|
|
7 17 1 0 0 0 0
|
|
8 10 1 0 0 0 0
|
|
8 12 1 0 0 0 0
|
|
8 18 1 0 0 0 0
|
|
9 11 1 0 0 0 0
|
|
9 13 1 0 0 0 0
|
|
9 19 1 0 0 0 0
|
|
10 11 1 0 0 0 0
|
|
14 20 1 0 0 0 0
|
|
15 21 1 0 0 0 0
|
|
16 22 1 0 0 0 0
|
|
17 23 1 0 0 0 0
|
|
18 24 1 0 0 0 0
|
|
19 25 1 0 0 0 0
|
|
24 26 2 0 0 0 0
|
|
24 28 1 0 0 0 0
|
|
25 27 2 0 0 0 0
|
|
25 29 1 0 0 0 0
|
|
26 30 1 0 0 0 0
|
|
27 31 1 0 0 0 0
|
|
28 32 2 0 0 0 0
|
|
29 33 2 0 0 0 0
|
|
30 34 2 0 0 0 0
|
|
31 35 2 0 0 0 0
|
|
32 34 1 0 0 0 0
|
|
33 35 1 0 0 0 0
|
|
M END
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|
> <CdId>
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|
6
|
|
|
|
> <Mol Weight>
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|
501.057
|
|
|
|
> <Formula>
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|
C28H37ClN2O4
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|
|
|
> <PUBCHEM_COMPOUND_CID>
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|
6603036
|
|
|
|
> <NumRings>
|
|
4
|
|
|
|
> <NumAromaticRings>
|
|
2
|
|
|
|
> <NumSaturatedRings>
|
|
2
|
|
|
|
> <NumAromaticHeterocycles>
|
|
0
|
|
|
|
> <NumAromaticCarbocycles>
|
|
2
|
|
|
|
> <NumSaturatedHeterocycles>
|
|
2
|
|
|
|
> <NumSaturatedCarbocycles>
|
|
0
|
|
|
|
> <NumAliphaticRings>
|
|
2
|
|
|
|
> <NumAliphaticHeterocycles>
|
|
2
|
|
|
|
> <NumAliphaticCarbocycles>
|
|
0
|
|
|
|
> <NumHeterocycles>
|
|
2
|
|
|
|
$$$$
|
|
|
|
Mrv0541 02151305162D
|
|
|
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20 23 0 0 0 0 999 V2000
|
|
-3.0054 2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.7198 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.7198 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.0054 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.2909 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.2909 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.5764 2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.5764 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8620 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8620 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.0054 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.7198 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.7198 -1.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.0054 -1.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.2909 -1.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.2909 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.5764 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.5764 -1.9742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8620 -1.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.8620 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 2 0 0 0 0
|
|
1 6 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
3 4 2 0 0 0 0
|
|
4 5 1 0 0 0 0
|
|
7 6 1 0 0 0 0
|
|
6 5 2 0 0 0 0
|
|
5 8 1 0 0 0 0
|
|
7 10 1 0 0 0 0
|
|
8 9 1 0 0 0 0
|
|
9 10 1 0 0 0 0
|
|
4 11 1 0 0 0 0
|
|
11 12 2 0 0 0 0
|
|
11 16 1 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
|
|
17 16 1 0 0 0 0
|
|
15 16 2 0 0 0 0
|
|
15 18 1 0 0 0 0
|
|
17 20 1 0 0 0 0
|
|
18 19 1 0 0 0 0
|
|
19 20 1 0 0 0 0
|
|
M END
|
|
> <NumRings>
|
|
4
|
|
|
|
> <NumAromaticRings>
|
|
2
|
|
|
|
> <NumSaturatedRings>
|
|
0
|
|
|
|
> <NumAromaticHeterocycles>
|
|
0
|
|
|
|
> <NumAromaticCarbocycles>
|
|
2
|
|
|
|
> <NumSaturatedHeterocycles>
|
|
0
|
|
|
|
> <NumSaturatedCarbocycles>
|
|
0
|
|
|
|
> <NumAliphaticRings>
|
|
2
|
|
|
|
> <NumAliphaticHeterocycles>
|
|
1
|
|
|
|
> <NumAliphaticCarbocycles>
|
|
1
|
|
|
|
> <NumHeterocycles>
|
|
1
|
|
|
|
$$$$ |