Dataset Viewer
Auto-converted to Parquet Duplicate
can_smiles
stringclasses
199 values
inchi
stringclasses
199 values
inchikey
stringclasses
199 values
iupac
stringclasses
185 values
prompt
stringlengths
76
29.4k
completion
stringclasses
795 values
task_id
stringclasses
32 values
task_type
stringclasses
5 values
input_rep_type
stringclasses
9 values
input_rep
stringlengths
6
29.3k
output_rep_type
stringclasses
4 values
output_rep
stringclasses
795 values
qa_template
stringclasses
30 values
CCCCCCCCCCCCCCCC(=O)[O-]
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1
IPCSVZSSVZVIGE-UHFFFAOYSA-M
hexadecanoate
Clean up the randomized DeepSMILES O=CCCCCCCCCCCCCCCC)))))))))))))))[O-] and give me the SELFIES. Just provide the SELFIES without any explanation.
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
cross_rep_normalization:random_deepsmiles->can_selfies
cross_rep_normalization
random_deepsmiles
O=CCCCCCCCCCCCCCCC)))))))))))))))[O-]
can_selfies
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
Clean up the randomized {input_rep_type} {input_rep} and give me the {output_rep_type}.
CC1=C[C@H]2[C@H](C(C)C)CC[C@](C)(O)[C@H]2CC1
InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m0/s1
LHYHMMRYTDARSZ-AJNGGQMLSA-N
(1S,4S,4aR,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
Take [C@@]C)[C@H]CCC=C[C@H]6[C@@H]CC%10))CC)C)))))C)))))O (a noisy DeepSMILES) and express it as proper SELFIES. Return only the SELFIES representation.
[C][C][=C][C@H1][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][O][C][C][Ring1][#C]
cross_rep_normalization:random_deepsmiles->can_selfies
cross_rep_normalization
random_deepsmiles
[C@@]C)[C@H]CCC=C[C@H]6[C@@H]CC%10))CC)C)))))C)))))O
can_selfies
[C][C][=C][C@H1][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][O][C][C][Ring1][#C]
Take {input_rep} (a noisy {input_rep_type}) and express it as proper {output_rep_type}.
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O
InChI=1S/C18H32O14/c1-5-6(21)2-7(22)17(28-5)31-14-11(24)9(4-20)29-16(27)15(14)32-18-13(26)12(25)10(23)8(3-19)30-18/h5-27H,2-4H2,1H3/t5-,6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+,17-,18-/m1/s1
LSAKLQNQHXTPFN-HLJUHOIZSA-N
(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
This DeepSMILES CO)[C@H]O[C@H]O)[C@H][C@@H]O[C@H]O[C@H]C)[C@H]O)C[C@H]6O))))))))[C@@H]6O)))O[C@@H][C@@H][C@H][C@H][C@@H]CO))O6))O))O))O may not be canonical. Normalize it and output as InChI. Please output the InChI representation only. Do not output anything else.
InChI=1S/C18H32O14/c1-5-6(21)2-7(22)17(28-5)31-14-11(24)9(4-20)29-16(27)15(14)32-18-13(26)12(25)10(23)8(3-19)30-18/h5-27H,2-4H2,1H3/t5-,6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+,17-,18-/m1/s1
cross_rep_normalization:random_deepsmiles->inchi
cross_rep_normalization
random_deepsmiles
CO)[C@H]O[C@H]O)[C@H][C@@H]O[C@H]O[C@H]C)[C@H]O)C[C@H]6O))))))))[C@@H]6O)))O[C@@H][C@@H][C@H][C@H][C@@H]CO))O6))O))O))O
inchi
InChI=1S/C18H32O14/c1-5-6(21)2-7(22)17(28-5)31-14-11(24)9(4-20)29-16(27)15(14)32-18-13(26)12(25)10(23)8(3-19)30-18/h5-27H,2-4H2,1H3/t5-,6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+,17-,18-/m1/s1
This {input_rep_type} {input_rep} may not be canonical. Normalize it and output as {output_rep_type}.
NC(C(=O)O)c1ccccc1
InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)
ZGUNAGUHMKGQNY-UHFFFAOYSA-N
2-amino-2-phenylacetic acid
Here is a randomized SMILES: c1cccc(C(C(=O)O)N)c1. Give me the canonical one. Give me only the SMILES, no additional text.
NC(C(=O)O)c1ccccc1
intra_rep_normalization:random_smiles->can_smiles
intra_rep_normalization
random_smiles
c1cccc(C(C(=O)O)N)c1
can_smiles
NC(C(=O)O)c1ccccc1
Here is a randomized {input_rep_type}: {input_rep}. Give me the canonical one.
O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)
WPYWMXNXEZFMAK-UHFFFAOYSA-N
4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
Transform O=CO)CCCCNCCcccccc6OCccccCCcccccc6))))))))cc6))))))))))))))))CccccC=O)O))cc6 from DeepSMILES to SMILES: Give me only the SMILES, no additional text.
O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
can_reps_translation:can_deepsmiles->can_smiles
can_reps_translation
can_deepsmiles
O=CO)CCCCNCCcccccc6OCccccCCcccccc6))))))))cc6))))))))))))))))CccccC=O)O))cc6
can_smiles
O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
Transform {input_rep} from {input_rep_type} to {output_rep_type}:
COC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]2OC)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(O)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O
InChI=1S/C30H32O15/c1-10-17-12(8-14(18(10)27(37)43-6)45-28-23(42-5)22(41-4)20(32)11(2)44-28)7-13-19(21(17)33)26(36)29(38)16(31)9-15(40-3)25(35)30(29,39)24(13)34/h7-9,11,20,22-23,25,28,32-33,35,38-39H,1-6H3/t11-,20-,22+,23+,25+,28-,29+,30+/m0/s1
NIRLIWMQNRJEDG-RARRKIFNSA-N
methyl (6aR,7S,10aR)-6a,7,10a,12-tetrahydroxy-3-[(2S,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-8-methoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylate
Canonicalize this DeepSMILES: OC)[C@H][C@@H]OC))[C@@H]O[C@@H]C)[C@@H]6O))))OccC=O)OC)))cC)ccccC=O)[C@]O)[C@]Cc6c%10O)))=O))C=O)C=COC))[C@H]6O)))))O))))))c6 Please output the DeepSMILES representation only. Do not output anything else.
COC=O)ccO[C@@H]O[C@@H]C)[C@H]O)[C@@H]OC))[C@H]6OC)))))))))ccccccO)c6c%10C))))C=O)[C@]O)C=O)C=COC))[C@@H]O)[C@]6O)C%10=O
intra_rep_normalization:random_deepsmiles->can_deepsmiles
intra_rep_normalization
random_deepsmiles
OC)[C@H][C@@H]OC))[C@@H]O[C@@H]C)[C@@H]6O))))OccC=O)OC)))cC)ccccC=O)[C@]O)[C@]Cc6c%10O)))=O))C=O)C=COC))[C@H]6O)))))O))))))c6
can_deepsmiles
COC=O)ccO[C@@H]O[C@@H]C)[C@H]O)[C@@H]OC))[C@H]6OC)))))))))ccccccO)c6c%10C))))C=O)[C@]O)C=O)C=COC))[C@@H]O)[C@]6O)C%10=O
Canonicalize this {input_rep_type}: {input_rep}
O=C(O)[C@H](O)Cc1c[nH]c2ccccc12
InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m1/s1
XGILAAMKEQUXLS-SNVBAGLBSA-N
(2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid
Read this CML and output the InChI: <?xml version="1.0" encoding="utf-8"?> <cml xmlns="http://www.xml-cml.org/schema" xmlns:convention="http://www.xml-cml.org/convention/" convention="convention:molecular"> <molecule id="m-1" formalCharge="0" spinMultiplicity="1"> <atomArray> <atom id="a0" elementType="O" f...
InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m1/s1
cml_understanding:cml->inchi
cml_understanding
cml
<?xml version="1.0" encoding="utf-8"?> <cml xmlns="http://www.xml-cml.org/schema" xmlns:convention="http://www.xml-cml.org/convention/" convention="convention:molecular"> <molecule id="m-1" formalCharge="0" spinMultiplicity="1"> <atomArray> <atom id="a0" elementType="O" formalCharge="0" hydrogenCount="0"/> ...
inchi
InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m1/s1
Read this CML and output the {output_rep_type}: {input_rep}
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5+/m0/s1
RGHNJXZEOKUKBD-SKNVOMKLSA-N
(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid
The following CML describes a molecule: <?xml version="1.0" encoding="utf-8"?> <cml xmlns="http://www.xml-cml.org/schema" xmlns:convention="http://www.xml-cml.org/convention/" convention="convention:molecular"> <molecule id="m-1" formalCharge="0" spinMultiplicity="1"> <atomArray> <atom id="a0" elementType="...
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5+/m0/s1
cml_understanding:cml->inchi
cml_understanding
cml
<?xml version="1.0" encoding="utf-8"?> <cml xmlns="http://www.xml-cml.org/schema" xmlns:convention="http://www.xml-cml.org/convention/" convention="convention:molecular"> <molecule id="m-1" formalCharge="0" spinMultiplicity="1"> <atomArray> <atom id="a0" elementType="O" formalCharge="0" hydrogenCount="0"/> ...
inchi
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5+/m0/s1
The following CML describes a molecule: {input_rep}. Give its {output_rep_type}.
CC1(C)[C@@H](O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@]2(C)CC[C@](C)(C(=O)O)C[C@H]2[C@]1(C)CC3
InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21-,22+,23-,26+,27-,28+,29+,30-/m0/s1
BHVJSLPLFOAMEV-UHIFYLTQSA-N
(2S,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid
For the chemical name (2S,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid, what is the SELFIES? Give me only the SELFIES, no additional text.
[C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Branch1][C][C][C][=C][Branch1][Branch2][C][C][C@@H1][Ring1][=N][Ring1][#Branch1][C@@][Branch1][C][C][C][C][C@@][Branch1][C][C][C][C][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][O][C@][Ring1][S][Branch1][C][C][C][C][Ring2][Ring1][Bran...
iupac_understanding:iupac->can_selfies
iupac_understanding
iupac
(2S,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid
can_selfies
[C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Branch1][C][C][C][=C][Branch1][Branch2][C][C][C@@H1][Ring1][=N][Ring1][#Branch1][C@@][Branch1][C][C][C][C][C@@][Branch1][C][C][C][C][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][O][C@][Ring1][S][Branch1][C][C][C][C][Ring2][Ring1][Bran...
For the chemical name {input_rep}, what is the {output_rep_type}?
CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h41-42,44,46-47,49H,3-40H2,1-2H3,(H,45,48)/t41-,42+,44-/m0/s1
DFLSLCOGWUJURA-KZRDWULCSA-N
N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]tetracosanamide
From this messy DeepSMILES CCCCCC)))))CCCCCCCCCCCCCCCCCC=N[C@H][C@@H][C@@H]CCCCCCCCCCCCCCCC))))))))))))))))O))O))CO))))O, derive the clean SMILES. Return only the SMILES representation.
CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
cross_rep_normalization:random_deepsmiles->can_smiles
cross_rep_normalization
random_deepsmiles
CCCCCC)))))CCCCCCCCCCCCCCCCCC=N[C@H][C@@H][C@@H]CCCCCCCCCCCCCCCC))))))))))))))))O))O))CO))))O
can_smiles
CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
From this messy {input_rep_type} {input_rep}, derive the clean {output_rep_type}.
Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C
InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)
AQCHWTWZEMGIFD-UHFFFAOYSA-N
7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide
Please normalize NS(c1c(cc2NC(C)N(C(=O)c2c1)c1ccccc1C)Cl)(=O)=O to its canonical SMILES. Just provide the SMILES without any explanation.
Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C
intra_rep_normalization:random_smiles->can_smiles
intra_rep_normalization
random_smiles
NS(c1c(cc2NC(C)N(C(=O)c2c1)c1ccccc1C)Cl)(=O)=O
can_smiles
Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C
Please normalize {input_rep} to its canonical {output_rep_type}.
CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@]5(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@@H]2O)[C@...
InChI=1S/C53H88N4O39/c1-13(64)54-25-17(68)5-53(52(82)83,96-43(25)29(70)18(69)6-58)84-12-24-31(72)36(77)38(79)49(90-24)92-41-22(10-62)89-48(28(35(41)76)57-16(4)67)95-45-37(78)30(71)19(7-59)87-51(45)94-44-32(73)20(8-60)86-50(39(44)80)93-42-23(11-63)88-47(27(34(42)75)56-15(3)66)91-40-21(9-61)85-46(81)26(33(40)74)55-14(2)6...
BBSFAMIOKYSQPX-JLTOMZBJSA-N
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihyd...
I have a molecule in SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch2][S][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][...
CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@]5(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@@H]2O)[C@...
can_reps_translation:can_selfies->can_smiles
can_reps_translation
can_selfies
[C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch2][S][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Br...
can_smiles
CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@]5(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@@H]2O)[C@...
I have a molecule in {input_rep_type}: {input_rep}. What does it look like in {output_rep_type}?
CCCCCCCCCCCCCCCC(=O)[O-]
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1
IPCSVZSSVZVIGE-UHFFFAOYSA-M
hexadecanoate
Take [O][=C][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O-1] (a noisy SELFIES) and express it as proper SMILES. Output only the SMILES representation, nothing else.
CCCCCCCCCCCCCCCC(=O)[O-]
cross_rep_normalization:random_selfies->can_smiles
cross_rep_normalization
random_selfies
[O][=C][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O-1]
can_smiles
CCCCCCCCCCCCCCCC(=O)[O-]
Take {input_rep} (a noisy {input_rep_type}) and express it as proper {output_rep_type}.
CCCCCC/C=C\CCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC
InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h16,18,39-40,44H,6-15,17,19-38H2,1-5H3,(H-,42,45,46,47)/b18-16-/t39-,40+/m0/s1
HHAUPBIWIXBMEU-MMVRYLQTSA-N
[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
Take P=O)[O-])OCC[N+]C)C)C)))))OC[C@H]N=CCCCCCCCCC/C=C\CCCCCC)))))))))))))))))O)))[C@H]O)CCCCCCCCCCCCCCC (a noisy DeepSMILES) and express it as proper SELFIES. Return only the SELFIES representation.
[C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
cross_rep_normalization:random_deepsmiles->can_selfies
cross_rep_normalization
random_deepsmiles
P=O)[O-])OCC[N+]C)C)C)))))OC[C@H]N=CCCCCCCCCC/C=C\CCCCCC)))))))))))))))))O)))[C@H]O)CCCCCCCCCCCCCCC
can_selfies
[C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
Take {input_rep} (a noisy {input_rep_type}) and express it as proper {output_rep_type}.
N=C(O)CNCCS(=O)(=O)O
InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)
DBXNUXBLKRLWFA-UHFFFAOYSA-N
2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid
Given InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10): (in InChI), give me the DeepSMILES. Just provide the DeepSMILES without any explanation.
N=CO)CNCCS=O)=O)O
can_reps_translation:inchi->can_deepsmiles
can_reps_translation
inchi
InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)
can_deepsmiles
N=CO)CNCCS=O)=O)O
Given {input_rep}: (in {input_rep_type}), give me the {output_rep_type}.
CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H](CO)O[C@H]1O
InChI=1S/C14H25NO17S2/c1-4(18)15-7-8(19)10(5(2-16)28-13(7)21)30-14-9(20)12(32-34(25,26)27)11(6(3-17)29-14)31-33(22,23)24/h5-14,16-17,19-21H,2-3H2,1H3,(H,15,18)(H,22,23,24)(H,25,26,27)/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14+/m1/s1
BDEAGLPLJHLHOI-HTOUAXGPSA-N
[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl] hydrogen sulfate
SELFIES: [C@H1][Branch1][#Branch1][N][=C][Branch1][C][O][C][C@@H1][Branch2][Branch1][Branch1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][Branch1][C@@H1][Ring1][N][O][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][#Branch1][C][O][O][S][=Branch1][C...
InChI=1S/C14H25NO17S2/c1-4(18)15-7-8(19)10(5(2-16)28-13(7)21)30-14-9(20)12(32-34(25,26)27)11(6(3-17)29-14)31-33(22,23)24/h5-14,16-17,19-21H,2-3H2,1H3,(H,15,18)(H,22,23,24)(H,25,26,27)/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14+/m1/s1
cross_rep_normalization:random_selfies->inchi
cross_rep_normalization
random_selfies
[C@H1][Branch1][#Branch1][N][=C][Branch1][C][O][C][C@@H1][Branch2][Branch1][Branch1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][Branch1][C@@H1][Ring1][N][O][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][#Branch1][C][O][O][S][=Branch1][C][=O][Bra...
inchi
InChI=1S/C14H25NO17S2/c1-4(18)15-7-8(19)10(5(2-16)28-13(7)21)30-14-9(20)12(32-34(25,26)27)11(6(3-17)29-14)31-33(22,23)24/h5-14,16-17,19-21H,2-3H2,1H3,(H,15,18)(H,22,23,24)(H,25,26,27)/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14+/m1/s1
{input_rep_type}: {input_rep}. Turn this into standardized {output_rep_type}.
C#CCN[C@@H]1CCc2ccccc21
InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1
RUOKEQAAGRXIBM-GFCCVEGCSA-N
(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
Please normalize [C][Branch1][Ring1][C][#C][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2] to its canonical SELFIES. Give me only the SELFIES, no additional text.
[C][#C][C][N][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
intra_rep_normalization:random_selfies->can_selfies
intra_rep_normalization
random_selfies
[C][Branch1][Ring1][C][#C][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2]
can_selfies
[C][#C][C][N][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
Please normalize {input_rep} to its canonical {output_rep_type}.
CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@]5(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@@H]2O)[C@...
InChI=1S/C53H88N4O39/c1-13(64)54-25-17(68)5-53(52(82)83,96-43(25)29(70)18(69)6-58)84-12-24-31(72)36(77)38(79)49(90-24)92-41-22(10-62)89-48(28(35(41)76)57-16(4)67)95-45-37(78)30(71)19(7-59)87-51(45)94-44-32(73)20(8-60)86-50(39(44)80)93-42-23(11-63)88-47(27(34(42)75)56-15(3)66)91-40-21(9-61)85-46(81)26(33(40)74)55-14(2)6...
BBSFAMIOKYSQPX-JLTOMZBJSA-N
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihyd...
From this messy SMILES [C@H]1(O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@]3(C(O)=O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)[C@H]2O)[C@@H]([C@H]1N=C(O)C)O)O[C@H]1[C@@H](O)[C@@H]([C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@H](O[C@H]2[C@@H]([C@@H](N=C(O)C)[C@H](O[C@H]3[C@H](O)[C@@H](N=C(O)C)C(O)O[C@@H]3CO)O...
CCO)=N[C@H][C@H]O[C@H][C@H]O)[C@@H]N=CC)O)))CO)O[C@@H]6CO)))))))))O[C@H]CO))[C@@H]O[C@@H]O[C@H]CO))[C@@H]O)[C@H]O[C@H]O[C@H]CO))[C@@H]O)[C@H]O)[C@@H]6O[C@@H]O[C@H]CO))[C@@H]O[C@@H]O[C@H]CO[C@]C=O)O))C[C@H]O)[C@@H]N=CC)O)))[C@H][C@H]O)[C@H]O)CO))))O6))))))))[C@H]O)[C@H]O)[C@H]6O))))))))[C@H]O)[C@H]6N=CC)O)))))))))))))))...
cross_rep_normalization:random_smiles->can_deepsmiles
cross_rep_normalization
random_smiles
[C@H]1(O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@]3(C(O)=O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)[C@H]2O)[C@@H]([C@H]1N=C(O)C)O)O[C@H]1[C@@H](O)[C@@H]([C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@H](O[C@H]2[C@@H]([C@@H](N=C(O)C)[C@H](O[C@H]3[C@H](O)[C@@H](N=C(O)C)C(O)O[C@@H]3CO)O[C@@H]2CO)O)O[C@@H]([C@...
can_deepsmiles
CCO)=N[C@H][C@H]O[C@H][C@H]O)[C@@H]N=CC)O)))CO)O[C@@H]6CO)))))))))O[C@H]CO))[C@@H]O[C@@H]O[C@H]CO))[C@@H]O)[C@H]O[C@H]O[C@H]CO))[C@@H]O)[C@H]O)[C@@H]6O[C@@H]O[C@H]CO))[C@@H]O[C@@H]O[C@H]CO[C@]C=O)O))C[C@H]O)[C@@H]N=CC)O)))[C@H][C@H]O)[C@H]O)CO))))O6))))))))[C@H]O)[C@H]O)[C@H]6O))))))))[C@H]O)[C@H]6N=CC)O)))))))))))))))...
From this messy {input_rep_type} {input_rep}, derive the clean {output_rep_type}.
Cc1c(N)cc(N)cc1NO
InChI=1S/C7H11N3O/c1-4-6(9)2-5(8)3-7(4)10-11/h2-3,10-11H,8-9H2,1H3
DAAYGLKRMDTNSS-UHFFFAOYSA-N
N-(3,5-diamino-2-methylphenyl)hydroxylamine
Canonicalize this SMILES: ONc1cc(N)cc(N)c1C Return only the SMILES representation.
Cc1c(N)cc(N)cc1NO
intra_rep_normalization:random_smiles->can_smiles
intra_rep_normalization
random_smiles
ONc1cc(N)cc(N)c1C
can_smiles
Cc1c(N)cc(N)cc1NO
Canonicalize this {input_rep_type}: {input_rep}
CC1(C)C=Cc2c(cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc23)O1
InChI=1S/C26H26O12/c1-26(2)6-5-11-15(38-26)8-14(30)17-19(32)24(37-25-21(34)20(33)18(31)16(9-27)35-25)22(36-23(11)17)10-3-4-12(28)13(29)7-10/h3-8,16,18,20-21,25,27-31,33-34H,9H2,1-2H3/t16-,18-,20+,21-,25+/m1/s1
IVILUDSFUSZAPC-HWZJXXSZSA-N
2-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrano[2,3-h]chromen-4-one
What SMILES corresponds to the compound named 2-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrano[2,3-h]chromen-4-one? Return only the SMILES representation.
CC1(C)C=Cc2c(cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc23)O1
iupac_understanding:iupac->can_smiles
iupac_understanding
iupac
2-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrano[2,3-h]chromen-4-one
can_smiles
CC1(C)C=Cc2c(cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc23)O1
What {output_rep_type} corresponds to the compound named {input_rep}?
OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C20H22O9/c21-9-15-16(25)17(26)18(27)20(28-15)29-19-11(7-13(23)8-14(19)24)4-1-10-2-5-12(22)6-3-10/h1-8,15-18,20-27H,9H2/b4-1+/t15-,16-,17+,18-,20+/m1/s1
JAYVHSBYKLLDJC-DSNJPTTOSA-N
(2S,3R,4S,5S,6R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Fix the SMILES notation in canonical way: O[C@@H]1[C@H]([C@H](O)[C@@H](CO)O[C@H]1Oc1c(cc(cc1/C=C/c1ccc(O)cc1)O)O)O Give me only the SMILES, no additional text.
OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
intra_rep_normalization:random_smiles->can_smiles
intra_rep_normalization
random_smiles
O[C@@H]1[C@H]([C@H](O)[C@@H](CO)O[C@H]1Oc1c(cc(cc1/C=C/c1ccc(O)cc1)O)O)O
can_smiles
OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Fix the {input_rep_type} notation in canonical way: {input_rep}
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13,15,36-37,40-44,47-49H,3-12,14,16-35H2,1-2H3/b15-13-/t36-,37-,40-,41+,42-,43+/m1/s1
ZRLBVFCUWBATSB-HBHGLPGMSA-N
[(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-11-enoate
From this messy SELFIES [O][C@H1][C@@H1][Branch2][=Branch1][C][C@H1][Branch2][Branch1][=N][C@@H1][Branch2][Branch1][C][O][C][C@@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][O][C][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=O][O][C@@H1][Ring2]...
CCCCCC/C=C\CCCCCCCCCC=O)OC[C@H]CO[C@H]O[C@H]CO))[C@@H]O)[C@H]O)[C@H]6O)))))))))OC=O)CCCCCCCCCCCCCCC
cross_rep_normalization:random_selfies->can_deepsmiles
cross_rep_normalization
random_selfies
[O][C@H1][C@@H1][Branch2][=Branch1][C][C@H1][Branch2][Branch1][=N][C@@H1][Branch2][Branch1][C][O][C][C@@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][O][C][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=O][O][C@@H1][Ring2][Ring2][S][C][O][O][O]
can_deepsmiles
CCCCCC/C=C\CCCCCCCCCC=O)OC[C@H]CO[C@H]O[C@H]CO))[C@@H]O)[C@H]O)[C@H]6O)))))))))OC=O)CCCCCCCCCCCCCCC
From this messy {input_rep_type} {input_rep}, derive the clean {output_rep_type}.
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/p-1/b13-11-,19-17-,24-...
KRTOMQDUKGRFDJ-ZWTKVEACSA-M
[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
Take C(CCCCCCCCCC(OC[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP([O-])(OC1[C@@H]([C@H](O)C([C@@H]([C@H]1O)O)O)O)=O)=O)CCCCCCC (a noisy SMILES) and express it as proper SELFIES. Output only the SELFIES representation, nothing else.
[C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Bran...
cross_rep_normalization:random_smiles->can_selfies
cross_rep_normalization
random_smiles
C(CCCCCCCCCC(OC[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP([O-])(OC1[C@@H]([C@H](O)C([C@@H]([C@H]1O)O)O)O)=O)=O)CCCCCCC
can_selfies
[C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Bran...
Take {input_rep} (a noisy {input_rep_type}) and express it as proper {output_rep_type}.
Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)[O-])cc(N)c4c3[O-])c(C)c2)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(N)c2c1[O-]
InChI=1S/C34H28N6O14S4/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/p-4
ZBNARPCCDMHDDV-UHFFFAOYSA-J
4-amino-6-[[4-[4-[(8-amino-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
Given [C][C][=C][C][Branch2][Branch1][=Branch2][C][=C][C][=C][Branch2][Ring2][#Branch2][N][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch1][C][N][C][Ring1][O][=C][Ring2][Ring1][Ring1][O-1][C][Branch1][C][C][=...
Cccc-ccccN=NccS=O)=O)O))ccccS=O)=O)[O-]))ccN)c6c%10[O-])))))))))))))cC)c6))))))ccc6N=NccS=O)=O)O))ccccS=O)=O)[O-]))ccN)c6c%10[O-]
can_reps_translation:can_selfies->can_deepsmiles
can_reps_translation
can_selfies
[C][C][=C][C][Branch2][Branch1][=Branch2][C][=C][C][=C][Branch2][Ring2][#Branch2][N][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch1][C][N][C][Ring1][O][=C][Ring2][Ring1][Ring1][O-1][C][Branch1][C][C][=C][Rin...
can_deepsmiles
Cccc-ccccN=NccS=O)=O)O))ccccS=O)=O)[O-]))ccN)c6c%10[O-])))))))))))))cC)c6))))))ccc6N=NccS=O)=O)O))ccccS=O)=O)[O-]))ccN)c6c%10[O-]
Given {input_rep}: (in {input_rep_type}), give me the {output_rep_type}.
COc1ccc(-c2cc(=O)c3c(O)cc(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c3o2)cc1
InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-14(31)7-13(30)18-15(32)8-16(40-25(18)19)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-24,26-31,33-37H,9H2,1-2H3/t10-,17+,20-,21+,22+,23-,24+,26-,27+,28-/m0/s1
AOXGLIJSZLOQNZ-WBXLRLGPSA-N
8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
I have a non-standard SMILES c1c(ccc(OC)c1)-c1oc2c([C@H]3[C@@H]([C@@H](O)[C@H](O)[C@H](O3)CO)O[C@H]3[C@H](O)[C@@H]([C@H]([C@@H](O3)C)O)O)c(cc(O)c2c(=O)c1)O, please convert to canonical DeepSMILES. Please output the DeepSMILES representation only. Do not output anything else.
COcccc-ccc=O)ccO)ccO)c[C@@H]O[C@H]CO))[C@@H]O)[C@H]O)[C@H]6O[C@@H]O[C@@H]C)[C@H]O)[C@@H]O)[C@H]6O))))))))))))))c6o%10))))))))))cc6
cross_rep_normalization:random_smiles->can_deepsmiles
cross_rep_normalization
random_smiles
c1c(ccc(OC)c1)-c1oc2c([C@H]3[C@@H]([C@@H](O)[C@H](O)[C@H](O3)CO)O[C@H]3[C@H](O)[C@@H]([C@H]([C@@H](O3)C)O)O)c(cc(O)c2c(=O)c1)O
can_deepsmiles
COcccc-ccc=O)ccO)ccO)c[C@@H]O[C@H]CO))[C@@H]O)[C@H]O)[C@H]6O[C@@H]O[C@@H]C)[C@H]O)[C@@H]O)[C@H]6O))))))))))))))c6o%10))))))))))cc6
I have a non-standard {input_rep_type} {input_rep}, please convert to canonical {output_rep_type}.
CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H](CO)O[C@H]1O
InChI=1S/C14H25NO17S2/c1-4(18)15-7-8(19)10(5(2-16)28-13(7)21)30-14-9(20)12(32-34(25,26)27)11(6(3-17)29-14)31-33(22,23)24/h5-14,16-17,19-21H,2-3H2,1H3,(H,15,18)(H,22,23,24)(H,25,26,27)/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14+/m1/s1
BDEAGLPLJHLHOI-HTOUAXGPSA-N
[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl] hydrogen sulfate
I have a molecule in SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring2][Ring1][C][O][...
CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H](CO)O[C@H]1O
can_reps_translation:can_selfies->can_smiles
can_reps_translation
can_selfies
[C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring2][Ring1][C][O][C@@H1][Branch1][Ring1][C][O][O...
can_smiles
CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H](CO)O[C@H]1O
I have a molecule in {input_rep_type}: {input_rep}. What does it look like in {output_rep_type}?
O=C(O)Cc1ccccc1O
InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
CCVYRRGZDBSHFU-UHFFFAOYSA-N
2-(2-hydroxyphenyl)acetic acid
Please convert O=C(O)Cc1ccccc1O: from SMILES to InChI. Output only the InChI representation, nothing else.
InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
can_reps_translation:can_smiles->inchi
can_reps_translation
can_smiles
O=C(O)Cc1ccccc1O
inchi
InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
Please convert {input_rep}: from {input_rep_type} to {output_rep_type}.
O[C@@H]1CCCC[C@H]1O
InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1
PFURGBBHAOXLIO-PHDIDXHHSA-N
trans-(1R,2R)-cyclohexane-1,2-diol
Standardize this (make it canonical): [C][C][C@H1][Branch1][=Branch2][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][O] Give me only the SELFIES, no additional text.
[O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][O]
intra_rep_normalization:random_selfies->can_selfies
intra_rep_normalization
random_selfies
[C][C][C@H1][Branch1][=Branch2][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][O]
can_selfies
[O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][O]
Standardize this (make it canonical): {input_rep}
CC(C)C[C@H](N)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CC(=O)O)C(=O)O
InChI=1S/C19H27N3O6/c1-11(2)8-13(20)17(25)21-14(9-12-6-4-3-5-7-12)18(26)22-15(19(27)28)10-16(23)24/h3-7,11,13-15H,8-10,20H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t13-,14-,15-/m0/s1
ZAVCJRJOQKIOJW-KKUMJFAQSA-N
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
SMILES: O=C(C[C@H](N=C([C@@H](N=C([C@H](CC(C)C)N)O)Cc1ccccc1)O)C(O)=O)O. Turn this into standardized InChI. Give me only the InChI, no additional text.
InChI=1S/C19H27N3O6/c1-11(2)8-13(20)17(25)21-14(9-12-6-4-3-5-7-12)18(26)22-15(19(27)28)10-16(23)24/h3-7,11,13-15H,8-10,20H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t13-,14-,15-/m0/s1
cross_rep_normalization:random_smiles->inchi
cross_rep_normalization
random_smiles
O=C(C[C@H](N=C([C@@H](N=C([C@H](CC(C)C)N)O)Cc1ccccc1)O)C(O)=O)O
inchi
InChI=1S/C19H27N3O6/c1-11(2)8-13(20)17(25)21-14(9-12-6-4-3-5-7-12)18(26)22-15(19(27)28)10-16(23)24/h3-7,11,13-15H,8-10,20H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t13-,14-,15-/m0/s1
{input_rep_type}: {input_rep}. Turn this into standardized {output_rep_type}.
CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H](CO)O[C@H]1O
InChI=1S/C14H25NO17S2/c1-4(18)15-7-8(19)10(5(2-16)28-13(7)21)30-14-9(20)12(32-34(25,26)27)11(6(3-17)29-14)31-33(22,23)24/h5-14,16-17,19-21H,2-3H2,1H3,(H,15,18)(H,22,23,24)(H,25,26,27)/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14+/m1/s1
BDEAGLPLJHLHOI-HTOUAXGPSA-N
[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl] hydrogen sulfate
The SMILES CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H](CO)O[C@H]1O — express this as InChI. Just provide the InChI without any explanation.
InChI=1S/C14H25NO17S2/c1-4(18)15-7-8(19)10(5(2-16)28-13(7)21)30-14-9(20)12(32-34(25,26)27)11(6(3-17)29-14)31-33(22,23)24/h5-14,16-17,19-21H,2-3H2,1H3,(H,15,18)(H,22,23,24)(H,25,26,27)/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14+/m1/s1
can_reps_translation:can_smiles->inchi
can_reps_translation
can_smiles
CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H](CO)O[C@H]1O
inchi
InChI=1S/C14H25NO17S2/c1-4(18)15-7-8(19)10(5(2-16)28-13(7)21)30-14-9(20)12(32-34(25,26)27)11(6(3-17)29-14)31-33(22,23)24/h5-14,16-17,19-21H,2-3H2,1H3,(H,15,18)(H,22,23,24)(H,25,26,27)/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14+/m1/s1
The {input_rep_type} {input_rep} — express this as {output_rep_type}.
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
ZQSIJRDFPHDXIC-UHFFFAOYSA-N
7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
Take c1(-c2ccc(cc2)O)coc2cc(ccc2c1=O)O (a noisy SMILES) and express it as proper SELFIES. Output only the SELFIES representation, nothing else.
[O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][C][Ring1][#Branch1]
cross_rep_normalization:random_smiles->can_selfies
cross_rep_normalization
random_smiles
c1(-c2ccc(cc2)O)coc2cc(ccc2c1=O)O
can_selfies
[O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][C][Ring1][#Branch1]
Take {input_rep} (a noisy {input_rep_type}) and express it as proper {output_rep_type}.
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)[C@]4(C)O
InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(60-38(51)27-13-10-9-11-14-27)34(61-37(21)50)41(8,53)43(42,62-40)33(30)57-24(4)47/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3/t21-,30+,31+,32-,33+,34-,35+,36-,40-,41-,42+,43-/m0/s1
ZOCKGJZEUVPPPI-QSNSFFMXSA-N
[(1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate
Read this CML and output the SMILES: <?xml version="1.0" encoding="utf-8"?> <cml xmlns="http://www.xml-cml.org/schema" xmlns:convention="http://www.xml-cml.org/convention/" convention="convention:molecular"> <molecule id="m-1" formalCharge="0" spinMultiplicity="1"> <atomArray> <atom id="a0" elementType="C" ...
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)[C@]4(C)O
cml_understanding:cml->can_smiles
cml_understanding
cml
<?xml version="1.0" encoding="utf-8"?> <cml xmlns="http://www.xml-cml.org/schema" xmlns:convention="http://www.xml-cml.org/convention/" convention="convention:molecular"> <molecule id="m-1" formalCharge="0" spinMultiplicity="1"> <atomArray> <atom id="a0" elementType="C" formalCharge="0" hydrogenCount="3"/> ...
can_smiles
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)[C@]4(C)O
Read this CML and output the {output_rep_type}: {input_rep}
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1
YNDXUCZADRHECN-JNQJZLCISA-N
(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
I know the name (1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one, please convert it to SMILES. Just provide the SMILES without any explanation.
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
iupac_understanding:iupac->can_smiles
iupac_understanding
iupac
(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
can_smiles
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
I know the name {input_rep}, please convert it to {output_rep_type}.
O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c(Cl)c1
InChI=1S/C13H7Cl2F3N2O4S/c14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-12-4-1-7(20(21)22)5-11(12)15/h1-6,19H
GNVDAZSPJWCIQZ-UHFFFAOYSA-N
4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)benzenesulfonamide
The DeepSMILES FCF)F)cccccS=O)Ncccccc6Cl)))[N+][O-])=O)))))))=O))c6))))Cl is not in standard form. Write its canonical version. Just provide the DeepSMILES without any explanation.
O=[N+][O-])ccccNS=O)=O)ccccCl)cCF)F)F))c6))))))))cCl)c6
intra_rep_normalization:random_deepsmiles->can_deepsmiles
intra_rep_normalization
random_deepsmiles
FCF)F)cccccS=O)Ncccccc6Cl)))[N+][O-])=O)))))))=O))c6))))Cl
can_deepsmiles
O=[N+][O-])ccccNS=O)=O)ccccCl)cCF)F)F))c6))))))))cCl)c6
The {input_rep_type} {input_rep} is not in standard form. Write its canonical version.
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1
CIWBQSYVNNPZIQ-XYWKZLDCSA-N
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
I know the name [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate, please convert it to SELFIES. Give me only the SELFIES, no additional text.
[C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][O][C]
iupac_understanding:iupac->can_selfies
iupac_understanding
iupac
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
can_selfies
[C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][O][C]
I know the name {input_rep}, please convert it to {output_rep_type}.
O=C([O-])CN=C(O)c1ccccc1[125I].[Na+]
InChI=1S/C9H8INO3.Na/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13;/h1-4H,5H2,(H,11,14)(H,12,13);/q;+1/p-1/i10-2;
XYITYKDGJLHYPW-KYMMBCSGSA-M
sodium 2-[(2-(125I)iodobenzoyl)amino]acetate
Clean up the randomized SELFIES [O][=C][Branch1][S][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][125I][O][O-1].[Na+1] and give me the SMILES. Give me only the SMILES, no additional text.
O=C([O-])CN=C(O)c1ccccc1[125I].[Na+]
cross_rep_normalization:random_selfies->can_smiles
cross_rep_normalization
random_selfies
[O][=C][Branch1][S][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][125I][O][O-1].[Na+1]
can_smiles
O=C([O-])CN=C(O)c1ccccc1[125I].[Na+]
Clean up the randomized {input_rep_type} {input_rep} and give me the {output_rep_type}.
N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H]3OP(=O)(O)O[C@H]32)c(O)n1
InChI=1S/C9H13N3O10P2/c10-5-1-2-12(9(13)11-5)8-7-6(21-24(17,18)22-7)4(20-8)3-19-23(14,15)16/h1-2,4,6-8H,3H2,(H,17,18)(H2,10,11,13)(H2,14,15,16)/t4-,6-,7-,8-/m1/s1
IZJNKZMLZILGRK-XVFCMESISA-N
[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methyl dihydrogen phosphate
Please convert N=cccn[C@@H]O[C@H]COP=O)O)O))))[C@H]OP=O)O)O[C@H]58))))))))cO)n6: from DeepSMILES to SMILES. Please output the SMILES representation only. Do not output anything else.
N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H]3OP(=O)(O)O[C@H]32)c(O)n1
can_reps_translation:can_deepsmiles->can_smiles
can_reps_translation
can_deepsmiles
N=cccn[C@@H]O[C@H]COP=O)O)O))))[C@H]OP=O)O)O[C@H]58))))))))cO)n6
can_smiles
N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H]3OP(=O)(O)O[C@H]32)c(O)n1
Please convert {input_rep}: from {input_rep_type} to {output_rep_type}.
N=c1[nH]c(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1
InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1
PBAPPPCECJKMCM-IBGZPJMESA-N
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide
I have a non-standard SELFIES [C][Branch2][Ring1][N][C][C][=C][C][=C][Branch1][P][N][C][Branch1][N][C][C][=C][S][C][Branch1][Ring2][NH1][Ring1][Branch1][=N][=O][C][=C][Ring1][S][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O], please convert to canonical DeepSMILES. Just provide the DeepSMILES ...
N=c[nH]cCC=O)NccccCCNC[C@H]O)cccccc6)))))))))))cc6)))))))))cs5
cross_rep_normalization:random_selfies->can_deepsmiles
cross_rep_normalization
random_selfies
[C][Branch2][Ring1][N][C][C][=C][C][=C][Branch1][P][N][C][Branch1][N][C][C][=C][S][C][Branch1][Ring2][NH1][Ring1][Branch1][=N][=O][C][=C][Ring1][S][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
can_deepsmiles
N=c[nH]cCC=O)NccccCCNC[C@H]O)cccccc6)))))))))))cc6)))))))))cs5
I have a non-standard {input_rep_type} {input_rep}, please convert to canonical {output_rep_type}.
CN(Cc1ccccc1)C(=O)Cn1sc2ccccc2c1=O
InChI=1S/C17H16N2O2S/c1-18(11-13-7-3-2-4-8-13)16(20)12-19-17(21)14-9-5-6-10-15(14)22-19/h2-10H,11-12H2,1H3
ANTPCIKREGVPQT-UHFFFAOYSA-N
N-benzyl-N-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
Canonicalize this SMILES: c1c2c(n(CC(=O)N(C)Cc3ccccc3)sc2ccc1)=O Please output the SMILES representation only. Do not output anything else.
CN(Cc1ccccc1)C(=O)Cn1sc2ccccc2c1=O
intra_rep_normalization:random_smiles->can_smiles
intra_rep_normalization
random_smiles
c1c2c(n(CC(=O)N(C)Cc3ccccc3)sc2ccc1)=O
can_smiles
CN(Cc1ccccc1)C(=O)Cn1sc2ccccc2c1=O
Canonicalize this {input_rep_type}: {input_rep}
CN(Cc1ccccc1)C(=O)Cn1sc2ccccc2c1=O
InChI=1S/C17H16N2O2S/c1-18(11-13-7-3-2-4-8-13)16(20)12-19-17(21)14-9-5-6-10-15(14)22-19/h2-10H,11-12H2,1H3
ANTPCIKREGVPQT-UHFFFAOYSA-N
N-benzyl-N-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
SELFIES: [C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C]. Turn this into standardized SMILES. Please output the SMILES representation only. Do not output anything else.
CN(Cc1ccccc1)C(=O)Cn1sc2ccccc2c1=O
cross_rep_normalization:random_selfies->can_smiles
cross_rep_normalization
random_selfies
[C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C]
can_smiles
CN(Cc1ccccc1)C(=O)Cn1sc2ccccc2c1=O
{input_rep_type}: {input_rep}. Turn this into standardized {output_rep_type}.
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN
InChI=1S/C22H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23/h21,24H,2-20,23H2,1H3,(H,26,27)/t21-/m1/s1
RVNBVQKDPQVSOY-OAQYLSRUSA-N
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] heptadecanoate
Parse this CML and tell me its SELFIES: <?xml version="1.0" encoding="utf-8"?> <cml xmlns="http://www.xml-cml.org/schema" xmlns:convention="http://www.xml-cml.org/convention/" convention="convention:molecular"> <molecule id="m-1" formalCharge="0" spinMultiplicity="1"> <atomArray> <atom id="a0" elementType="...
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
cml_understanding:cml->can_selfies
cml_understanding
cml
<?xml version="1.0" encoding="utf-8"?> <cml xmlns="http://www.xml-cml.org/schema" xmlns:convention="http://www.xml-cml.org/convention/" convention="convention:molecular"> <molecule id="m-1" formalCharge="0" spinMultiplicity="1"> <atomArray> <atom id="a0" elementType="C" formalCharge="0" hydrogenCount="3"/> ...
can_selfies
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
Parse this CML and tell me its {output_rep_type}: {input_rep}
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@](C)(C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1
HCOOTBJPHHNRCV-AQTSNUJDSA-N
(3S,4S,5R,9R,10R,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbaldehyde
Fix the SELFIES notation in canonical way: [C@@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Branch2][Ring2][#Branch2][C@H1][Branch2][Ring1][P][C][=C][C][C@@H1][C@@][Branch1][#C][C][C][C@@H1][Branch1][=Branch2][C@][Ring1][=Branch1][Branch1][Ring1][C][=O][C][O][Branch1][C][C][C@H1][Ring1][#C][...
[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][C][C@H1][C@][Branch1][C][C][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]
intra_rep_normalization:random_selfies->can_selfies
intra_rep_normalization
random_selfies
[C@@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Branch2][Ring2][#Branch2][C@H1][Branch2][Ring1][P][C][=C][C][C@@H1][C@@][Branch1][#C][C][C][C@@H1][Branch1][=Branch2][C@][Ring1][=Branch1][Branch1][Ring1][C][=O][C][O][Branch1][C][C][C@H1][Ring1][#C][C][C][Ring2][Ring1][Ring1][C][C][Ring2][Rin...
can_selfies
[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][C][C@H1][C@][Branch1][C][C][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]
Fix the {input_rep_type} notation in canonical way: {input_rep}
CN(Cc1ccccc1)C(=O)Cn1sc2ccccc2c1=O
InChI=1S/C17H16N2O2S/c1-18(11-13-7-3-2-4-8-13)16(20)12-19-17(21)14-9-5-6-10-15(14)22-19/h2-10H,11-12H2,1H3
ANTPCIKREGVPQT-UHFFFAOYSA-N
N-benzyl-N-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
From this messy SELFIES [C][=C][C][Branch2][Ring1][P][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][P][=C][C][=C][Ring2][Ring1][Branch1][=O], derive the clean DeepSMILES. Return only the DeepSMILES representation.
CNCcccccc6)))))))C=O)Cnscccccc6c9=O
cross_rep_normalization:random_selfies->can_deepsmiles
cross_rep_normalization
random_selfies
[C][=C][C][Branch2][Ring1][P][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][P][=C][C][=C][Ring2][Ring1][Branch1][=O]
can_deepsmiles
CNCcccccc6)))))))C=O)Cnscccccc6c9=O
From this messy {input_rep_type} {input_rep}, derive the clean {output_rep_type}.
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O
InChI=1S/C18H32O14/c1-5-6(21)2-7(22)17(28-5)31-14-11(24)9(4-20)29-16(27)15(14)32-18-13(26)12(25)10(23)8(3-19)30-18/h5-27H,2-4H2,1H3/t5-,6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+,17-,18-/m1/s1
LSAKLQNQHXTPFN-HLJUHOIZSA-N
(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
I have a molecule in InChI: InChI=1S/C18H32O14/c1-5-6(21)2-7(22)17(28-5)31-14-11(24)9(4-20)29-16(27)15(14)32-18-13(26)12(25)10(23)8(3-19)30-18/h5-27H,2-4H2,1H3/t5-,6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+,17-,18-/m1/s1. What does it look like in SELFIES? Output only the SELFIES representation, nothing else.
[C][C@H1][O][C@H1][Branch2][Ring2][Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][=C][O]
can_reps_translation:inchi->can_selfies
can_reps_translation
inchi
InChI=1S/C18H32O14/c1-5-6(21)2-7(22)17(28-5)31-14-11(24)9(4-20)29-16(27)15(14)32-18-13(26)12(25)10(23)8(3-19)30-18/h5-27H,2-4H2,1H3/t5-,6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+,17-,18-/m1/s1
can_selfies
[C][C@H1][O][C@H1][Branch2][Ring2][Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][=C][O]
I have a molecule in {input_rep_type}: {input_rep}. What does it look like in {output_rep_type}?
CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h41-42,44,46-47,49H,3-40H2,1-2H3,(H,45,48)/t41-,42+,44-/m0/s1
DFLSLCOGWUJURA-KZRDWULCSA-N
N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]tetracosanamide
Please convert InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h41-42,44,46-47,49H,3-40H2,1-2H3,(H,45,48)/t41-,42+,44-/m0/s1: from InChI to SMILES. Return only the SMILES representation.
CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
can_reps_translation:inchi->can_smiles
can_reps_translation
inchi
InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h41-42,44,46-47,49H,3-40H2,1-2H3,(H,45,48)/t41-,42+,44-/m0/s1
can_smiles
CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
Please convert {input_rep}: from {input_rep_type} to {output_rep_type}.
O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m0/s1
KMOUJOKENFFTPU-RQUKQETFSA-N
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Transform O=ccc-ccccO)cc6))))))occcO[C@H]O[C@@H]CO))[C@H]O)[C@@H]O)[C@@H]6O))))))))ccO)c%106 from DeepSMILES to InChI: Return only the InChI representation.
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m0/s1
can_reps_translation:can_deepsmiles->inchi
can_reps_translation
can_deepsmiles
O=ccc-ccccO)cc6))))))occcO[C@H]O[C@@H]CO))[C@H]O)[C@@H]O)[C@@H]6O))))))))ccO)c%106
inchi
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m0/s1
Transform {input_rep} from {input_rep_type} to {output_rep_type}:
C#CCN[C@@H]1CCc2ccccc21
InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1
RUOKEQAAGRXIBM-GFCCVEGCSA-N
(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
From this messy SMILES c1cccc2[C@H](NCC#C)CCc12, derive the clean InChI. Return only the InChI representation.
InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1
cross_rep_normalization:random_smiles->inchi
cross_rep_normalization
random_smiles
c1cccc2[C@H](NCC#C)CCc12
inchi
InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1
From this messy {input_rep_type} {input_rep}, derive the clean {output_rep_type}.
O=C(O)CCC/C=C\C/C=C\C=C\C(O)C/C=C\CCCCCO
InChI=1S/C20H32O4/c21-18-14-10-6-5-8-12-16-19(22)15-11-7-3-1-2-4-9-13-17-20(23)24/h2-4,7-8,11-12,15,19,21-22H,1,5-6,9-10,13-14,16-18H2,(H,23,24)/b4-2-,7-3-,12-8-,15-11+
NUPDGIJXOAHJRW-LNESKJDXSA-N
(5Z,8Z,10E,14Z)-12,20-dihydroxyicosa-5,8,10,14-tetraenoic acid
Standardize this (make it canonical): [O][C][Branch1][S][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O][=O][C][/C][=C][\C][C][C][C][C][O] Just provide the SELFIES without any explanation.
[O][=C][Branch1][C][O][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][C][O][C][/C][=C][\C][C][C][C][C][O]
intra_rep_normalization:random_selfies->can_selfies
intra_rep_normalization
random_selfies
[O][C][Branch1][S][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O][=O][C][/C][=C][\C][C][C][C][C][O]
can_selfies
[O][=C][Branch1][C][O][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][C][O][C][/C][=C][\C][C][C][C][C][O]
Standardize this (make it canonical): {input_rep}
CCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
InChI=1S/C41H85N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-40(45)42-38(36-50-51(47,48)49-35-34-43(4,5)6)41(46)39(44)32-29-26-23-21-20-22-25-28-31-37(2)3/h37-39,41,44,46H,7-36H2,1-6H3,(H-,42,45,47,48)/t38-,39+,41-/m0/s1
KRBVDOLQRWSSMS-CUVPNIRJSA-N
[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(nonadecanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
Fix the DeepSMILES notation in canonical way: O[C@H]CCCCCCCCCCCC)C))))))))))))[C@@H]O)[C@@H]N=CO)CCCCCCCCCCCCCCCCCC))))))))))))))))))))COPOCC[N+]C)C)C)))))=O)[O-] Output only the DeepSMILES representation, nothing else.
CCCCCCCCCCCCCCCCCCCO)=N[C@@H]COP=O)[O-])OCC[N+]C)C)C))))))))[C@H]O)[C@H]O)CCCCCCCCCCCC)C
intra_rep_normalization:random_deepsmiles->can_deepsmiles
intra_rep_normalization
random_deepsmiles
O[C@H]CCCCCCCCCCCC)C))))))))))))[C@@H]O)[C@@H]N=CO)CCCCCCCCCCCCCCCCCC))))))))))))))))))))COPOCC[N+]C)C)C)))))=O)[O-]
can_deepsmiles
CCCCCCCCCCCCCCCCCCCO)=N[C@@H]COP=O)[O-])OCC[N+]C)C)C))))))))[C@H]O)[C@H]O)CCCCCCCCCCCC)C
Fix the {input_rep_type} notation in canonical way: {input_rep}
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5+/m0/s1
RGHNJXZEOKUKBD-SKNVOMKLSA-N
(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid
Take O=C[C@H]O)[C@H][C@@H][C@H]CO))O))O))O)))O (a noisy DeepSMILES) and express it as proper InChI. Just provide the InChI without any explanation.
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5+/m0/s1
cross_rep_normalization:random_deepsmiles->inchi
cross_rep_normalization
random_deepsmiles
O=C[C@H]O)[C@H][C@@H][C@H]CO))O))O))O)))O
inchi
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5+/m0/s1
Take {input_rep} (a noisy {input_rep_type}) and express it as proper {output_rep_type}.
CC(C)=CCC/C(C)=C/Cc1cc([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)ccc1O
InChI=1S/C30H36O5/c1-18(2)7-6-8-20(5)10-11-21-15-22(12-14-24(21)31)27-17-26(33)29-28(35-27)16-25(32)23(30(29)34)13-9-19(3)4/h7,9-10,12,14-16,27,31-32,34H,6,8,11,13,17H2,1-5H3/b20-10+/t27-/m0/s1
NALIGSFHPZUJQO-KIAIXJHNSA-N
(2S)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Transform CCC)=CCC/CC)=C/Cccc[C@@H]CC=O)ccccO)cCC=CC)C))))c6O)))))O6))))))ccc6O from DeepSMILES to SMILES: Return only the SMILES representation.
CC(C)=CCC/C(C)=C/Cc1cc([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)ccc1O
can_reps_translation:can_deepsmiles->can_smiles
can_reps_translation
can_deepsmiles
CCC)=CCC/CC)=C/Cccc[C@@H]CC=O)ccccO)cCC=CC)C))))c6O)))))O6))))))ccc6O
can_smiles
CC(C)=CCC/C(C)=C/Cc1cc([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)ccc1O
Transform {input_rep} from {input_rep_type} to {output_rep_type}:
C[C@H]1CC[C@@H]2C(C=O)=CO[C@@H](O)[C@@H]21
InChI=1S/C10H14O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h4-6,8-10,12H,2-3H2,1H3/t6-,8+,9+,10+/m0/s1
VWIYAPDYXJYDDI-JZKKDOLYSA-N
(1R,4aS,7S,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
I know the name (1R,4aS,7S,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde, please convert it to InChI. Give me only the InChI, no additional text.
InChI=1S/C10H14O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h4-6,8-10,12H,2-3H2,1H3/t6-,8+,9+,10+/m0/s1
iupac_understanding:iupac->inchi
iupac_understanding
iupac
(1R,4aS,7S,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
inchi
InChI=1S/C10H14O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h4-6,8-10,12H,2-3H2,1H3/t6-,8+,9+,10+/m0/s1
I know the name {input_rep}, please convert it to {output_rep_type}.
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1
InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
BGSZAXLLHYERSY-XQIGCQGXSA-N
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Fix the SELFIES notation in canonical way: [C@][Branch1][C][C][C][C][C@@H1][C@@][Branch1][C][C][C][C@H1][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@@H1][Ring1][P][C][C][C@H1][Ring2][Ring1][Branch1][C@@H1][Ring2][Ring1][#Branch2][C][C@H1][Branch1][N][N+1...
[C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][C][C][C@@H1][C@H1][Branch2][Ring2][C][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C@H1][Branch1][N][N+1][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1][C@@H1][Ring1][=N][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][=Branch2][Branch1][C][C][C][C@@H1][Ring2][Ring1][=C][N]...
intra_rep_normalization:random_selfies->can_selfies
intra_rep_normalization
random_selfies
[C@][Branch1][C][C][C][C][C@@H1][C@@][Branch1][C][C][C][C@H1][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@@H1][Ring1][P][C][C][C@H1][Ring2][Ring1][Branch1][C@@H1][Ring2][Ring1][#Branch2][C][C@H1][Branch1][N][N+1][Branch1][Branch2][C][C][C][C][C][Ring1][=...
can_selfies
[C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][C][C][C@@H1][C@H1][Branch2][Ring2][C][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C@H1][Branch1][N][N+1][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1][C@@H1][Ring1][=N][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][=Branch2][Branch1][C][C][C][C@@H1][Ring2][Ring1][=C][N]...
Fix the {input_rep_type} notation in canonical way: {input_rep}
N=C(O)CC[C@H](N=C(O)CCCOc1ccc(Cl)cc1Cl)C(=O)O
InChI=1S/C15H18Cl2N2O5/c16-9-3-5-12(10(17)8-9)24-7-1-2-14(21)19-11(15(22)23)4-6-13(18)20/h3,5,8,11H,1-2,4,6-7H2,(H2,18,20)(H,19,21)(H,22,23)/t11-/m0/s1
KDJOGNVMKQDCJK-NSHDSACASA-N
(2S)-5-amino-2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-oxopentanoic acid
SMILES: c1c(c(Cl)cc(Cl)c1)OCCCC(O)=N[C@H](C(O)=O)CCC(=N)O. Turn this into standardized DeepSMILES. Return only the DeepSMILES representation.
N=CO)CC[C@H]N=CO)CCCOccccCl)cc6Cl)))))))))))))C=O)O
cross_rep_normalization:random_smiles->can_deepsmiles
cross_rep_normalization
random_smiles
c1c(c(Cl)cc(Cl)c1)OCCCC(O)=N[C@H](C(O)=O)CCC(=N)O
can_deepsmiles
N=CO)CC[C@H]N=CO)CCCOccccCl)cc6Cl)))))))))))))C=O)O
{input_rep_type}: {input_rep}. Turn this into standardized {output_rep_type}.
N=c1[nH]c(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1
InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1
PBAPPPCECJKMCM-IBGZPJMESA-N
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide
Please convert N=c1[nH]c(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1: from SMILES to InChI. Output only the InChI representation, nothing else.
InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1
can_reps_translation:can_smiles->inchi
can_reps_translation
can_smiles
N=c1[nH]c(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1
inchi
InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1
Please convert {input_rep}: from {input_rep_type} to {output_rep_type}.
Fc1cc(F)c2c(c1)[C@H]1C=CC[C@H]1C(c1cccnc1)N2
InChI=1S/C17H14F2N2/c18-11-7-14-12-4-1-5-13(12)16(10-3-2-6-20-9-10)21-17(14)15(19)8-11/h1-4,6-9,12-13,16,21H,5H2/t12-,13+,16?/m0/s1
NJZHEQOUHLZCOX-FTLRAWMYSA-N
(3aR,9bS)-6,8-difluoro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
Take [C][=Branch2][Ring2][Ring2][=C][C][Branch1][C][F][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C@@H1][C@H1][Branch1][#C][C][Branch1][Ring2][N][Ring1][#Branch1][C][=C][N][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][=N][F] (a noisy SELFIES) and express it as proper DeepSMILES. Just provide the DeepSMILES without an...
FcccF)ccc6)[C@H]C=CC[C@H]5Cccccnc6))))))N9
cross_rep_normalization:random_selfies->can_deepsmiles
cross_rep_normalization
random_selfies
[C][=Branch2][Ring2][Ring2][=C][C][Branch1][C][F][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C@@H1][C@H1][Branch1][#C][C][Branch1][Ring2][N][Ring1][#Branch1][C][=C][N][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][=N][F]
can_deepsmiles
FcccF)ccc6)[C@H]C=CC[C@H]5Cccccnc6))))))N9
Take {input_rep} (a noisy {input_rep_type}) and express it as proper {output_rep_type}.
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC
InChI=1S/C27H54NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-27(30)33-23-25(36-26(29)7-2)24-35-37(31,32)34-22-21-28(3,4)5/h25H,6-24H2,1-5H3/t25-/m1/s1
NYXYISVRSYAJDW-RUZDIDTESA-N
[(2R)-3-hexadecanoyloxy-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Given [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C]: (in SELFIES), give me the InChI. Just provide the InChI without any explanation.
InChI=1S/C27H54NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-27(30)33-23-25(36-26(29)7-2)24-35-37(31,32)34-22-21-28(3,4)5/h25H,6-24H2,1-5H3/t25-/m1/s1
can_reps_translation:can_selfies->inchi
can_reps_translation
can_selfies
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C]
inchi
InChI=1S/C27H54NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-27(30)33-23-25(36-26(29)7-2)24-35-37(31,32)34-22-21-28(3,4)5/h25H,6-24H2,1-5H3/t25-/m1/s1
Given {input_rep}: (in {input_rep_type}), give me the {output_rep_type}.
OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C20H22O9/c21-9-15-16(25)17(26)18(27)20(28-15)29-19-11(7-13(23)8-14(19)24)4-1-10-2-5-12(22)6-3-10/h1-8,15-18,20-27H,9H2/b4-1+/t15-,16-,17+,18-,20+/m1/s1
JAYVHSBYKLLDJC-DSNJPTTOSA-N
(2S,3R,4S,5S,6R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
I have a molecule in SMILES: OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O. What does it look like in InChI? Just provide the InChI without any explanation.
InChI=1S/C20H22O9/c21-9-15-16(25)17(26)18(27)20(28-15)29-19-11(7-13(23)8-14(19)24)4-1-10-2-5-12(22)6-3-10/h1-8,15-18,20-27H,9H2/b4-1+/t15-,16-,17+,18-,20+/m1/s1
can_reps_translation:can_smiles->inchi
can_reps_translation
can_smiles
OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
inchi
InChI=1S/C20H22O9/c21-9-15-16(25)17(26)18(27)20(28-15)29-19-11(7-13(23)8-14(19)24)4-1-10-2-5-12(22)6-3-10/h1-8,15-18,20-27H,9H2/b4-1+/t15-,16-,17+,18-,20+/m1/s1
I have a molecule in {input_rep_type}: {input_rep}. What does it look like in {output_rep_type}?
COc1cc(O)c(C)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1O
InChI=1S/C58H90O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43,59-60H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50...
XCOXSBLQZPFVGK-RGIWONJESA-N
3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-methoxy-2-methylbenzene-1,4-diol
From this messy SMILES C(/CC/C(=C/CC/C(C)=C/CC/C(C)=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(C)=C/CC/C(C)=C/Cc1c(C)c(O)cc(OC)c1O)C)C)C)C)=C(/C)CCC=C(C)C, derive the clean SELFIES. Please output the SELFIES representation only. Do not output anything else.
[C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][C][C][Branch2][=Branch1][#Branch1][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][...
cross_rep_normalization:random_smiles->can_selfies
cross_rep_normalization
random_smiles
C(/CC/C(=C/CC/C(C)=C/CC/C(C)=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(C)=C/CC/C(C)=C/Cc1c(C)c(O)cc(OC)c1O)C)C)C)C)=C(/C)CCC=C(C)C
can_selfies
[C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][C][C][Branch2][=Branch1][#Branch1][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][...
From this messy {input_rep_type} {input_rep}, derive the clean {output_rep_type}.
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2N=...
InChI=1S/C89H148N2O31P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-111-123(107,108)122-124(109,110)121-86-71(91-65(15)97)82(75(101)68(50-94)114-86)117-85-70(90-64(14)96)81(74(100)67(49-93)113-85)118-89-84(1...
UQYSJTDLRLYPNU-OOXGFABVSA-L
null
Clean up the randomized DeepSMILES C/CC/CC)=C\CC/C=C\CC/C=C\CC/C=C\COPO)OP=O)O[C@@H][C@@H][C@@H]O[C@@H][C@@H][C@@H]O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O[C@H][C@H][C@H]O)[C@@H][C@@H]O6)C))O)))O)))))O[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O))))))[C@@H]O)[C@H]O6)CO)))))N=C[O-])C))))))[C@H][C@H]O6)CO)))O)))N=CC)[O-]...
[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C]...
cross_rep_normalization:random_deepsmiles->can_selfies
cross_rep_normalization
random_deepsmiles
C/CC/CC)=C\CC/C=C\CC/C=C\CC/C=C\COPO)OP=O)O[C@@H][C@@H][C@@H]O[C@@H][C@@H][C@@H]O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O[C@H][C@H][C@H]O)[C@@H][C@@H]O6)C))O)))O)))))O[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O))))))[C@@H]O)[C@H]O6)CO)))))N=C[O-])C))))))[C@H][C@H]O6)CO)))O)))N=CC)[O-]))))))O)))=O)))))C)))))C)))))C)))))...
can_selfies
[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C]...
Clean up the randomized {input_rep_type} {input_rep} and give me the {output_rep_type}.
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)O)[C@@H]5C[C@H](O)[C@@]4(C)[C@]3(C)[C@@H](O)C[C@H]2C1(C)C
InChI=1S/C32H54O5/c1-18(33)37-26-13-15-30(7)22-11-10-21-29(6)14-12-19(28(4,5)36)20(29)16-24(34)31(21,8)32(22,9)25(35)17-23(30)27(26,2)3/h19-26,34-36H,10-17H2,1-9H3/t19-,20-,21+,22+,23-,24-,25-,26-,29-,30+,31-,32-/m0/s1
NUCRCPGDAUKOEZ-KJMMORIQSA-N
[(3S,3aS,5S,5aR,5bR,6S,7aR,9S,11aS,11bR,13aR,13bS)-5,6-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
Clean up the randomized DeepSMILES [C@@H]CC[C@][C@H]5C[C@H]O)[C@]C)[C@@H]6CC[C@@H][C@@]C)CC[C@@H]CC)C)[C@@H]6C[C@@H][C@]%10%14C))O)))))OC=O)C)))))))))))))))C))))CC)O)C and give me the InChI. Please output the InChI representation only. Do not output anything else.
InChI=1S/C32H54O5/c1-18(33)37-26-13-15-30(7)22-11-10-21-29(6)14-12-19(28(4,5)36)20(29)16-24(34)31(21,8)32(22,9)25(35)17-23(30)27(26,2)3/h19-26,34-36H,10-17H2,1-9H3/t19-,20-,21+,22+,23-,24-,25-,26-,29-,30+,31-,32-/m0/s1
cross_rep_normalization:random_deepsmiles->inchi
cross_rep_normalization
random_deepsmiles
[C@@H]CC[C@][C@H]5C[C@H]O)[C@]C)[C@@H]6CC[C@@H][C@@]C)CC[C@@H]CC)C)[C@@H]6C[C@@H][C@]%10%14C))O)))))OC=O)C)))))))))))))))C))))CC)O)C
inchi
InChI=1S/C32H54O5/c1-18(33)37-26-13-15-30(7)22-11-10-21-29(6)14-12-19(28(4,5)36)20(29)16-24(34)31(21,8)32(22,9)25(35)17-23(30)27(26,2)3/h19-26,34-36H,10-17H2,1-9H3/t19-,20-,21+,22+,23-,24-,25-,26-,29-,30+,31-,32-/m0/s1
Clean up the randomized {input_rep_type} {input_rep} and give me the {output_rep_type}.
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)O)[C@@H]5C[C@H](O)[C@@]4(C)[C@]3(C)[C@@H](O)C[C@H]2C1(C)C
InChI=1S/C32H54O5/c1-18(33)37-26-13-15-30(7)22-11-10-21-29(6)14-12-19(28(4,5)36)20(29)16-24(34)31(21,8)32(22,9)25(35)17-23(30)27(26,2)3/h19-26,34-36H,10-17H2,1-9H3/t19-,20-,21+,22+,23-,24-,25-,26-,29-,30+,31-,32-/m0/s1
NUCRCPGDAUKOEZ-KJMMORIQSA-N
[(3S,3aS,5S,5aR,5bR,6S,7aR,9S,11aS,11bR,13aR,13bS)-5,6-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
What is the InChI of this molecule? [C][C][=Branch1][C][=O][O][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][#Branch2][C][C@H1][Branch1][C][O][C@@][Ring1][#C][Branch1][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C...
InChI=1S/C32H54O5/c1-18(33)37-26-13-15-30(7)22-11-10-21-29(6)14-12-19(28(4,5)36)20(29)16-24(34)31(21,8)32(22,9)25(35)17-23(30)27(26,2)3/h19-26,34-36H,10-17H2,1-9H3/t19-,20-,21+,22+,23-,24-,25-,26-,29-,30+,31-,32-/m0/s1
can_reps_translation:can_selfies->inchi
can_reps_translation
can_selfies
[C][C][=Branch1][C][=O][O][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][#Branch2][C][C@H1][Branch1][C][O][C@@][Ring1][#C][Branch1][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@@H1][Branch1][C][O][C][C@H1][Ring2]...
inchi
InChI=1S/C32H54O5/c1-18(33)37-26-13-15-30(7)22-11-10-21-29(6)14-12-19(28(4,5)36)20(29)16-24(34)31(21,8)32(22,9)25(35)17-23(30)27(26,2)3/h19-26,34-36H,10-17H2,1-9H3/t19-,20-,21+,22+,23-,24-,25-,26-,29-,30+,31-,32-/m0/s1
What is the {output_rep_type} of this molecule? {input_rep}
N[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC(=O)[O-])[C@@H](O)CCCC(=O)[O-])C(=O)O
InChI=1S/C23H35NO7S/c24-18(23(30)31)17-32-20(19(25)13-12-16-22(28)29)14-10-8-6-4-2-1-3-5-7-9-11-15-21(26)27/h2-6,8,10,14,18-20,25H,1,7,9,11-13,15-17,24H2,(H,26,27)(H,28,29)(H,30,31)/p-2/b4-2-,5-3-,8-6+,14-10+/t18-,19-,20+/m0/s1
HVLRBLGTGJGVCX-SKJZCNKWSA-L
null
The DeepSMILES N[C@@H]CS[C@H]/C=C/C=C/C=C\C/C=C\CCCCC=O)[O-])))))))))))))))[C@@H]O)CCCC=O)[O-])))))))))C=O)O — express this as SELFIES. Please output the SELFIES representation only. Do not output anything else.
[N][C@@H1][Branch2][Ring2][Branch1][C][S][C@H1][Branch2][Ring1][Ring1][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
can_reps_translation:can_deepsmiles->can_selfies
can_reps_translation
can_deepsmiles
N[C@@H]CS[C@H]/C=C/C=C/C=C\C/C=C\CCCCC=O)[O-])))))))))))))))[C@@H]O)CCCC=O)[O-])))))))))C=O)O
can_selfies
[N][C@@H1][Branch2][Ring2][Branch1][C][S][C@H1][Branch2][Ring1][Ring1][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
The {input_rep_type} {input_rep} — express this as {output_rep_type}.
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCCN)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C...
InChI=1S/C63H109NO49/c1-14-24(73)45(40(89)57(95-14)107-47-29(78)19(9-68)97-54(39(47)88)94-5-3-4-64)106-60-44(93)50(32(81)22(12-71)101-60)110-63-53(113-56-38(87)35(84)27(76)17(7-66)99-56)51(33(82)23(13-72)104-63)111-61-42(91)48(30(79)20(10-69)102-61)108-58-41(90)46(25(74)15(2)96-58)105-59-43(92)49(31(80)21(11-70)100-59)...
MCQAQXMTSDCEKC-NBFRBFNTSA-N
(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-2-(3-aminopropoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]ox...
SELFIES: [O][C@H1][C@H1][Branch1][C][C][O][C@H1][Branch2][=N][Ring1][C@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][O][#Branch1][O][C@H1][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@@H1][Branch1][=N][C@@H1][Branch1][C][O][C@@H1][Branch1][Branc...
InChI=1S/C63H109NO49/c1-14-24(73)45(40(89)57(95-14)107-47-29(78)19(9-68)97-54(39(47)88)94-5-3-4-64)106-60-44(93)50(32(81)22(12-71)101-60)110-63-53(113-56-38(87)35(84)27(76)17(7-66)99-56)51(33(82)23(13-72)104-63)111-61-42(91)48(30(79)20(10-69)102-61)108-58-41(90)46(25(74)15(2)96-58)105-59-43(92)49(31(80)21(11-70)100-59)...
cross_rep_normalization:random_selfies->inchi
cross_rep_normalization
random_selfies
[O][C@H1][C@H1][Branch1][C][C][O][C@H1][Branch2][=N][Ring1][C@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][O][#Branch1][O][C@H1][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@@H1][Branch1][=N][C@@H1][Branch1][C][O][C@@H1][Branch1][Branch1][C@@H1...
inchi
InChI=1S/C63H109NO49/c1-14-24(73)45(40(89)57(95-14)107-47-29(78)19(9-68)97-54(39(47)88)94-5-3-4-64)106-60-44(93)50(32(81)22(12-71)101-60)110-63-53(113-56-38(87)35(84)27(76)17(7-66)99-56)51(33(82)23(13-72)104-63)111-61-42(91)48(30(79)20(10-69)102-61)108-58-41(90)46(25(74)15(2)96-58)105-59-43(92)49(31(80)21(11-70)100-59)...
{input_rep_type}: {input_rep}. Turn this into standardized {output_rep_type}.
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCCN)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C...
InChI=1S/C63H109NO49/c1-14-24(73)45(40(89)57(95-14)107-47-29(78)19(9-68)97-54(39(47)88)94-5-3-4-64)106-60-44(93)50(32(81)22(12-71)101-60)110-63-53(113-56-38(87)35(84)27(76)17(7-66)99-56)51(33(82)23(13-72)104-63)111-61-42(91)48(30(79)20(10-69)102-61)108-58-41(90)46(25(74)15(2)96-58)105-59-43(92)49(31(80)21(11-70)100-59)...
MCQAQXMTSDCEKC-NBFRBFNTSA-N
(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-2-(3-aminopropoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]ox...
DeepSMILES: O[C@H][C@@H]O)[C@@H]O[C@H][C@@H]O[C@H]O[C@@H][C@@H]O)[C@@H][C@@H]6O))O)))CO))))))[C@H][C@@H][C@H]O6)CO)))O))O[C@H][C@@H][C@H][C@H]O)[C@H]O6)CO))))O[C@@H]O[C@@H]C)[C@@H][C@@H]O[C@H][C@H][C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]O)[C@@H][C@@H]CO))O6))O)))O))))[C@@H]O)[C@H]O)[C@H]O6)CO))))))))[C@H]O)[C@H]O6)CO)))))O...
[C][C@@H1][O][C@@H1][Branch2][Ring1][=Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][=Branch1][O][C][C][C][N][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Branch2][N][Ring1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch2][=C][O][C@@H1][O]...
cross_rep_normalization:random_deepsmiles->can_selfies
cross_rep_normalization
random_deepsmiles
O[C@H][C@@H]O)[C@@H]O[C@H][C@@H]O[C@H]O[C@@H][C@@H]O)[C@@H][C@@H]6O))O)))CO))))))[C@H][C@@H][C@H]O6)CO)))O))O[C@H][C@@H][C@H][C@H]O)[C@H]O6)CO))))O[C@@H]O[C@@H]C)[C@@H][C@@H]O[C@H][C@H][C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]O)[C@@H][C@@H]CO))O6))O)))O))))[C@@H]O)[C@H]O)[C@H]O6)CO))))))))[C@H]O)[C@H]O6)CO)))))O))))[C@H]6O)...
can_selfies
[C][C@@H1][O][C@@H1][Branch2][Ring1][=Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][=Branch1][O][C][C][C][N][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Branch2][N][Ring1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch2][=C][O][C@@H1][O]...
{input_rep_type}: {input_rep}. Turn this into standardized {output_rep_type}.
CO[C@@H]1[C@@H](OC(=N)O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
YJQPYGGHQPGBLI-KGSXXDOSSA-N
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
From this messy SELFIES [C][Branch2][#Branch1][Ring2][C][=Branch2][Branch1][=Branch1][=C][Branch1][C][O][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=Branch2][Ring2][=Branch1][=C][Branch2][Ring1][=N][O][C@@H1][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][=C][C@H1][Branch1][Branch1][C@H1][Ring1][Branch2][O][O][...
InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
cross_rep_normalization:random_selfies->inchi
cross_rep_normalization
random_selfies
[C][Branch2][#Branch1][Ring2][C][=Branch2][Branch1][=Branch1][=C][Branch1][C][O][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=Branch2][Ring2][=Branch1][=C][Branch2][Ring1][=N][O][C@@H1][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][=C][C@H1][Branch1][Branch1][C@H1][Ring1][Branch2][O][O][C][Branch1][C][O][=N][O]...
inchi
InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
From this messy {input_rep_type} {input_rep}, derive the clean {output_rep_type}.
Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C
InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)
AQCHWTWZEMGIFD-UHFFFAOYSA-N
7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide
From this messy SELFIES [N][S][Branch2][Ring2][Ring2][C][=C][Branch2][Ring1][=C][C][=C][N][C][Branch1][C][C][N][Branch1][O][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Cl][=Branch1][C][=O][=O], derive the clean InChI. Output only the InChI representation, nothing else.
InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)
cross_rep_normalization:random_selfies->inchi
cross_rep_normalization
random_selfies
[N][S][Branch2][Ring2][Ring2][C][=C][Branch2][Ring1][=C][C][=C][N][C][Branch1][C][C][N][Branch1][O][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Cl][=Branch1][C][=O][=O]
inchi
InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)
From this messy {input_rep_type} {input_rep}, derive the clean {output_rep_type}.
O=S(=O)(O)O/N=C(/Cc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10-/t9-,11-,12+,13-,14+/m1/s1
QQGLQYQXUKHWPX-RFEZBLSLSA-N
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-phenyl-N-sulfooxyethanimidothioate
Given O=S(=O)(O)O/N=C(/Cc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O: (in SMILES), give me the SELFIES. Return only the SELFIES representation.
[O][=S][=Branch1][C][=O][Branch1][C][O][O][/N][=C][Branch1][#Branch2][/C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
can_reps_translation:can_smiles->can_selfies
can_reps_translation
can_smiles
O=S(=O)(O)O/N=C(/Cc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
can_selfies
[O][=S][=Branch1][C][=O][Branch1][C][O][O][/N][=C][Branch1][#Branch2][/C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
Given {input_rep}: (in {input_rep_type}), give me the {output_rep_type}.
O=C([O-])c1c(Cl)ccc2cc(Cl)cnc12
InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)/p-1
FFSSWMQPCJRCRV-UHFFFAOYSA-M
3,7-dichloroquinoline-8-carboxylate
Fix the DeepSMILES notation in canonical way: cncccc6cccCl)c%10C[O-])=O))))))))Cl Return only the DeepSMILES representation.
O=C[O-])ccCl)cccccCl)cnc%106
intra_rep_normalization:random_deepsmiles->can_deepsmiles
intra_rep_normalization
random_deepsmiles
cncccc6cccCl)c%10C[O-])=O))))))))Cl
can_deepsmiles
O=C[O-])ccCl)cccccCl)cnc%106
Fix the {input_rep_type} notation in canonical way: {input_rep}
N=C(O)CNCCS(=O)(=O)O
InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)
DBXNUXBLKRLWFA-UHFFFAOYSA-N
2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid
I know the name 2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid, please convert it to SMILES. Please output the SMILES representation only. Do not output anything else.
N=C(O)CNCCS(=O)(=O)O
iupac_understanding:iupac->can_smiles
iupac_understanding
iupac
2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid
can_smiles
N=C(O)CNCCS(=O)(=O)O
I know the name {input_rep}, please convert it to {output_rep_type}.
CC(=O)[O-].CC(=O)[O-].[Ca+2]
InChI=1S/2C2H4O2.Ca/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2
VSGNNIFQASZAOI-UHFFFAOYSA-L
calcium diacetate
Given CC=O)[O-].CC=O)[O-].[Ca+2]: (in DeepSMILES), give me the SMILES. Just provide the SMILES without any explanation.
CC(=O)[O-].CC(=O)[O-].[Ca+2]
can_reps_translation:can_deepsmiles->can_smiles
can_reps_translation
can_deepsmiles
CC=O)[O-].CC=O)[O-].[Ca+2]
can_smiles
CC(=O)[O-].CC(=O)[O-].[Ca+2]
Given {input_rep}: (in {input_rep_type}), give me the {output_rep_type}.
CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3
VZYCZNZBPPHOFY-UHFFFAOYSA-N
N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine-2-sulfonamide
Take cccccc6)SNC)C))=O)=O))))NCCCNCCNC)CC6)))))))))cccccc6S%10 (a noisy DeepSMILES) and express it as proper InChI. Just provide the InChI without any explanation.
InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3
cross_rep_normalization:random_deepsmiles->inchi
cross_rep_normalization
random_deepsmiles
cccccc6)SNC)C))=O)=O))))NCCCNCCNC)CC6)))))))))cccccc6S%10
inchi
InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3
Take {input_rep} (a noisy {input_rep_type}) and express it as proper {output_rep_type}.
CCCCNS(=O)(=O)c1ccccc1
InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
IPRJXAGUEGOFGG-UHFFFAOYSA-N
N-butylbenzenesulfonamide
Transform CCCCNS(=O)(=O)c1ccccc1 from SMILES to DeepSMILES: Return only the DeepSMILES representation.
CCCCNS=O)=O)cccccc6
can_reps_translation:can_smiles->can_deepsmiles
can_reps_translation
can_smiles
CCCCNS(=O)(=O)c1ccccc1
can_deepsmiles
CCCCNS=O)=O)cccccc6
Transform {input_rep} from {input_rep_type} to {output_rep_type}:
CCC(C)N
InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3
BHRZNVHARXXAHW-UHFFFAOYSA-N
butan-2-amine
The following CML describes a molecule: <?xml version="1.0" encoding="utf-8"?> <cml xmlns="http://www.xml-cml.org/schema" xmlns:convention="http://www.xml-cml.org/convention/" convention="convention:molecular"> <molecule id="m-1" formalCharge="0" spinMultiplicity="1"> <atomArray> <atom id="a0" elementType="...
CCC(C)N
cml_understanding:cml->can_smiles
cml_understanding
cml
<?xml version="1.0" encoding="utf-8"?> <cml xmlns="http://www.xml-cml.org/schema" xmlns:convention="http://www.xml-cml.org/convention/" convention="convention:molecular"> <molecule id="m-1" formalCharge="0" spinMultiplicity="1"> <atomArray> <atom id="a0" elementType="C" formalCharge="0" hydrogenCount="3"/> ...
can_smiles
CCC(C)N
The following CML describes a molecule: {input_rep}. Give its {output_rep_type}.
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1
InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
BGSZAXLLHYERSY-XQIGCQGXSA-N
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
The SELFIES [C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][C][C][C@@H1][C@H1][Branch2][Ring2][C][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C@H1][Branch1][N][N+1][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1][C@@H1][Ring1][=N][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][=Branch2][Branch1][C][C][C][C@@H1][Ring2][R...
InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
can_reps_translation:can_selfies->inchi
can_reps_translation
can_selfies
[C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][C][C][C@@H1][C@H1][Branch2][Ring2][C][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C@H1][Branch1][N][N+1][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1][C@@H1][Ring1][=N][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][=Branch2][Branch1][C][C][C][C@@H1][Ring2][Ring1][=C][N]...
inchi
InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
The {input_rep_type} {input_rep} — express this as {output_rep_type}.
COC(=O)N(OC)c1ccccc1COc1c(C)c(-c2ccccc2)nn1C
InChI=1S/C21H23N3O4/c1-15-19(16-10-6-5-7-11-16)22-23(2)20(15)28-14-17-12-8-9-13-18(17)24(27-4)21(25)26-3/h5-13H,14H2,1-4H3
DWTVBEZBWMDXIY-UHFFFAOYSA-N
methyl N-[2-[(1,4-dimethyl-3-phenylpyrazol-5-yl)oxymethyl]phenyl]-N-methoxycarbamate
I have a molecule in DeepSMILES: COC=O)NOC))cccccc6COccC)c-cccccc6))))))nn5C. What does it look like in SELFIES? Please output the SELFIES representation only. Do not output anything else.
[C][O][C][=Branch1][C][=O][N][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][N][C]
can_reps_translation:can_deepsmiles->can_selfies
can_reps_translation
can_deepsmiles
COC=O)NOC))cccccc6COccC)c-cccccc6))))))nn5C
can_selfies
[C][O][C][=Branch1][C][=O][N][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][N][C]
I have a molecule in {input_rep_type}: {input_rep}. What does it look like in {output_rep_type}?
COc1cc(O)c(C)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1O
InChI=1S/C58H90O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43,59-60H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50...
XCOXSBLQZPFVGK-RGIWONJESA-N
3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-methoxy-2-methylbenzene-1,4-diol
Here is a molecule serialized as CML: <?xml version="1.0" encoding="utf-8"?> <cml xmlns="http://www.xml-cml.org/schema" xmlns:convention="http://www.xml-cml.org/convention/" convention="convention:molecular"> <molecule id="m-1" formalCharge="0" spinMultiplicity="1"> <atomArray> <atom id="a0" elementType="C"...
[C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][C][C][Branch2][=Branch1][#Branch1][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][...
cml_understanding:cml->can_selfies
cml_understanding
cml
<?xml version="1.0" encoding="utf-8"?> <cml xmlns="http://www.xml-cml.org/schema" xmlns:convention="http://www.xml-cml.org/convention/" convention="convention:molecular"> <molecule id="m-1" formalCharge="0" spinMultiplicity="1"> <atomArray> <atom id="a0" elementType="C" formalCharge="0" hydrogenCount="3"/> ...
can_selfies
[C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][C][C][Branch2][=Branch1][#Branch1][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][...
Here is a molecule serialized as CML: {input_rep}. What is the {output_rep_type}?
CCCCCCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(24)27-21-18-16-20(17-19-21)23(25)26/h16-19H,2-15H2,1H3
LVZSQWIWCANHPF-UHFFFAOYSA-N
(4-nitrophenyl) hexadecanoate
What is the SELFIES of this molecule? CCCCCCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 Return only the SELFIES representation.
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
can_reps_translation:can_smiles->can_selfies
can_reps_translation
can_smiles
CCCCCCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1
can_selfies
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
What is the {output_rep_type} of this molecule? {input_rep}
C#CCN[C@@H]1CCc2ccccc21
InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1
RUOKEQAAGRXIBM-GFCCVEGCSA-N
(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
From this messy SELFIES [C][=C][C][=C][C][C@H1][Branch1][Branch1][N][C][C][#C][C][C][C][Ring1][=N][=Ring1][=Branch2], derive the clean SMILES. Give me only the SMILES, no additional text.
C#CCN[C@@H]1CCc2ccccc21
cross_rep_normalization:random_selfies->can_smiles
cross_rep_normalization
random_selfies
[C][=C][C][=C][C][C@H1][Branch1][Branch1][N][C][C][#C][C][C][C][Ring1][=N][=Ring1][=Branch2]
can_smiles
C#CCN[C@@H]1CCc2ccccc21
From this messy {input_rep_type} {input_rep}, derive the clean {output_rep_type}.
C[C@@H](Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1
InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m0/s1
RYAUSSKQMZRMAI-YESZJQIVSA-N
(2S,6R)-4-[(2S)-3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine
Standardize this (make it canonical): CCccccC[C@@H]CNC[C@@H]O[C@H]C)C6)))C)))))C)))cc6))))))C)C Give me only the DeepSMILES, no additional text.
C[C@@H]CccccCC)C)C))cc6)))))))CNC[C@@H]C)O[C@@H]C)C6
intra_rep_normalization:random_deepsmiles->can_deepsmiles
intra_rep_normalization
random_deepsmiles
CCccccC[C@@H]CNC[C@@H]O[C@H]C)C6)))C)))))C)))cc6))))))C)C
can_deepsmiles
C[C@@H]CccccCC)C)C))cc6)))))))CNC[C@@H]C)O[C@@H]C)C6
Standardize this (make it canonical): {input_rep}
O=C(O)C(=O)/C=C/c1cccc(C(=O)O)c1O
InChI=1S/C11H8O6/c12-8(11(16)17)5-4-6-2-1-3-7(9(6)13)10(14)15/h1-5,13H,(H,14,15)(H,16,17)/b5-4+
NCSHNHYNPKPIAU-SNAWJCMRSA-N
3-[(E)-3-carboxy-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
I have a non-standard SMILES Oc1c(cccc1C(O)=O)/C=C/C(=O)C(O)=O, please convert to canonical InChI. Please output the InChI representation only. Do not output anything else.
InChI=1S/C11H8O6/c12-8(11(16)17)5-4-6-2-1-3-7(9(6)13)10(14)15/h1-5,13H,(H,14,15)(H,16,17)/b5-4+
cross_rep_normalization:random_smiles->inchi
cross_rep_normalization
random_smiles
Oc1c(cccc1C(O)=O)/C=C/C(=O)C(O)=O
inchi
InChI=1S/C11H8O6/c12-8(11(16)17)5-4-6-2-1-3-7(9(6)13)10(14)15/h1-5,13H,(H,14,15)(H,16,17)/b5-4+
I have a non-standard {input_rep_type} {input_rep}, please convert to canonical {output_rep_type}.
COc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)O
InChI=1S/C10H10O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+
PZPATWACAAOHTJ-HWKANZROSA-N
(E)-3-(3-methoxy-4-sulfooxyphenyl)prop-2-enoic acid
Transform InChI=1S/C10H10O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+ from InChI to DeepSMILES: Just provide the DeepSMILES without any explanation.
COccc/C=C/C=O)O))))ccc6OS=O)=O)O
can_reps_translation:inchi->can_deepsmiles
can_reps_translation
inchi
InChI=1S/C10H10O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+
can_deepsmiles
COccc/C=C/C=O)O))))ccc6OS=O)=O)O
Transform {input_rep} from {input_rep_type} to {output_rep_type}:
CCOC=O
InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3
WBJINCZRORDGAQ-UHFFFAOYSA-N
ethyl formate
Clean up the randomized SMILES C(OC=O)C and give me the SELFIES. Just provide the SELFIES without any explanation.
[C][C][O][C][=O]
cross_rep_normalization:random_smiles->can_selfies
cross_rep_normalization
random_smiles
C(OC=O)C
can_selfies
[C][C][O][C][=O]
Clean up the randomized {input_rep_type} {input_rep} and give me the {output_rep_type}.
NC(C(=O)O)c1ccccc1
InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)
ZGUNAGUHMKGQNY-UHFFFAOYSA-N
2-amino-2-phenylacetic acid
For the chemical name 2-amino-2-phenylacetic acid, what is the SMILES? Just provide the SMILES without any explanation.
NC(C(=O)O)c1ccccc1
iupac_understanding:iupac->can_smiles
iupac_understanding
iupac
2-amino-2-phenylacetic acid
can_smiles
NC(C(=O)O)c1ccccc1
For the chemical name {input_rep}, what is the {output_rep_type}?
End of preview. Expand in Data Studio
README.md exists but content is empty.
Downloads last month
468

Models trained or fine-tuned on kdeng03/mol-rep-conversion-v1.1