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3646270a49
4-membered rings containing sp2 atoms. The hack consists in altering on-the-fly the theta0 equilibrium angle, depending on ring size and collocation of the two edges of the angle (i.e., both edges inside the ring or one inside and one outside) - Added a relevant test in Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp
18 lines
534 B
Plaintext
18 lines
534 B
Plaintext
SMILES Name
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C1C(=O)NC1 beta-lactam
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O=C1CC1 cyclopropanone
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N1CC1 aziridine
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O=C1NC1 aziridinone
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C(C)(C)=C isobutene
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O=C(C)C acetone
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O=C1CCCC1 cyclopentanone
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C1C=C1 cyclopropene
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C1CC=C1 cyclobutene
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C1CC1 cyclopropane
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O=C1NCCC1 gamma-lactam
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O=C1[C@@H]([C@H]1c1ccccc1)c1ccccc1 trans-2,3-diphenylcyclopropan-1-one
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O=C1[C@H]([C@H]1c1ccccc1)c1ccccc1 cis-2,3-diphenylcyclopropan-1-one
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O=C1C(=C1c1ccccc1)c1ccccc1 2,3-diphenylcyclopropa-2-en-1-one
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C1CC1=C1CCC1 cyclopropylidencyclobutane
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C1CCC1=C(c1ccccc1)c1ccccc1 diphenylmethylidencyclobutane
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