can_smiles stringclasses 100
values | inchi stringclasses 100
values | inchikey stringclasses 100
values | iupac stringclasses 95
values | prompt stringlengths 90 29.4k | completion stringclasses 400
values | task_id stringclasses 32
values | task_type stringclasses 5
values | input_rep_type stringclasses 9
values | input_rep stringlengths 12 29.3k | output_rep_type stringclasses 4
values | output_rep stringclasses 400
values | qa_template stringclasses 30
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
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 | 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="O"... | [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] | 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="O" formalCharge="0" hydrogenCount="0"/>
... | 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] | Here is a molecule serialized as CML: {input_rep}. What is the {output_rep_type}? |
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 have a molecule in 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. What does it look like in DeepSMILES? Just provide the DeepSMILES without any explanation. | CCC)O[C@@H]C[C@H][C@@H]CCC=CC=O)C=C[C@]6C)[C@@]%10F)[C@@H]O)C[C@]%14C)[C@]%17C=O)CO)))O%20 | can_reps_translation:can_smiles->can_deepsmiles | can_reps_translation | 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 | can_deepsmiles | CCC)O[C@@H]C[C@H][C@@H]CCC=CC=O)C=C[C@]6C)[C@@]%10F)[C@@H]O)C[C@]%14C)[C@]%17C=O)CO)))O%20 | I have a molecule in {input_rep_type}: {input_rep}. What does it look like in {output_rep_type}? |
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)O)C(=O)c1cccc(O)c1C3=O | InChI=1S/C27H29NO11/c1-3-27(37)8-13(39-14-7-11(28)21(30)9(2)38-14)16-17(20(27)26(35)36)25(34)18-19(24(16)33)23(32)15-10(22(18)31)5-4-6-12(15)29/h4-6,9,11,13-14,20-21,29-30,33-34,37H,3,7-8,28H2,1-2H3,(H,35,36)/t9-,11-,13-,14-,20-,21+,27+/m0/s1 | MMYTYGXIKKVLES-AGMCFEMXSA-N | (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid | Please convert CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)O)C(=O)c1cccc(O)c1C3=O: from SMILES to DeepSMILES. Please output the DeepSMILES representation only. Do not output anything else. | CC[C@@]O)C[C@H]O[C@H]C[C@H]N)[C@H]O)[C@H]C)O6)))))))ccO)cccO)c6[C@H]%10C=O)O)))))C=O)cccccO)c6C%10=O | can_reps_translation:can_smiles->can_deepsmiles | can_reps_translation | can_smiles | CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)O)C(=O)c1cccc(O)c1C3=O | can_deepsmiles | CC[C@@]O)C[C@H]O[C@H]C[C@H]N)[C@H]O)[C@H]C)O6)))))))ccO)cccO)c6[C@H]%10C=O)O)))))C=O)cccccO)c6C%10=O | Please convert {input_rep}: from {input_rep_type} to {output_rep_type}. |
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 | 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][C][Branch1][C][C][O][C@@H1][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][Branch1][C][C][C@][Ring2][Ring1][=Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][Ring2][Ring1][=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][C][Branch1][C][C][O][C@@H1][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][Branch1][C][C][C@][Ring2][Ring1][=Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][Ring2][Ring1][=C] | Here is a molecule serialized as CML: {input_rep}. What is the {output_rep_type}? |
CC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1 | InChI=1S/C30H48O3/c1-25(2)16-17-30(24(32)33)15-10-21-28(6)12-8-19-26(3,4)23(31)11-14-27(19,5)20(28)9-13-29(21,7)22(30)18-25/h10,19-20,22-23,31H,8-9,11-18H2,1-7H3,(H,32,33)/t19-,20+,22-,23-,27-,28+,29+,30+/m0/s1 | BHHPRAFMEFGOLZ-QVUWEPBXSA-N | (4aS,6aR,6bR,8aR,10S,12aR,14aS,14bS)-10-hydroxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid | Please convert InChI=1S/C30H48O3/c1-25(2)16-17-30(24(32)33)15-10-21-28(6)12-8-19-26(3,4)23(31)11-14-27(19,5)20(28)9-13-29(21,7)22(30)18-25/h10,19-20,22-23,31H,8-9,11-18H2,1-7H3,(H,32,33)/t19-,20+,22-,23-,27-,28+,29+,30+/m0/s1: from InChI to SELFIES. Output only the SELFIES representation, nothing else. | [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C@][Branch1][C][C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][C@@][Ring2][Ring1][Ring1][Branch1][C][C][C@@H1][Ring2][Ring1][O][C][Ring2][Ring1][S] | can_reps_translation:inchi->can_selfies | can_reps_translation | inchi | InChI=1S/C30H48O3/c1-25(2)16-17-30(24(32)33)15-10-21-28(6)12-8-19-26(3,4)23(31)11-14-27(19,5)20(28)9-13-29(21,7)22(30)18-25/h10,19-20,22-23,31H,8-9,11-18H2,1-7H3,(H,32,33)/t19-,20+,22-,23-,27-,28+,29+,30+/m0/s1 | can_selfies | [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C@][Branch1][C][C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][C@@][Ring2][Ring1][Ring1][Branch1][C][C][C@@H1][Ring2][Ring1][O][C][Ring2][Ring1][S] | Please convert {input_rep}: from {input_rep_type} to {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 | For the chemical name N-benzyl-N-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide, what is the SMILES? Give me only the SMILES, no additional text. | CN(Cc1ccccc1)C(=O)Cn1sc2ccccc2c1=O | iupac_understanding:iupac->can_smiles | iupac_understanding | iupac | N-benzyl-N-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide | can_smiles | CN(Cc1ccccc1)C(=O)Cn1sc2ccccc2c1=O | For the chemical name {input_rep}, what is the {output_rep_type}? |
O=c1cc[nH]c2ccc(O)cc12 | InChI=1S/C9H7NO2/c11-6-1-2-8-7(5-6)9(12)3-4-10-8/h1-5,11H,(H,10,12) | XFALURCRIGINGT-UHFFFAOYSA-N | 6-hydroxy-1H-quinolin-4-one | Canonicalize this SMILES: c12c(cc(O)cc2)c(cc[nH]1)=O Please output the SMILES representation only. Do not output anything else. | O=c1cc[nH]c2ccc(O)cc12 | intra_rep_normalization:random_smiles->can_smiles | intra_rep_normalization | random_smiles | c12c(cc(O)cc2)c(cc[nH]1)=O | can_smiles | O=c1cc[nH]c2ccc(O)cc12 | Canonicalize this {input_rep_type}: {input_rep} |
C=CC1=C(C)C2=CC3=NC(=CC4=NC(=C(CCC(=O)O)C4=C[O-])C=c4[n-]c(c(C)c4CCC(=O)O)=CC1=N2)C(C)=C3[C@@H](O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.[Fe+3] | InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+3/p-2/b29-15+,30-17+,38... | HIXFOFPPNIASLP-YRJWGCQVSA-L | null | SMILES: N1C2=C(C(C=1C=C1C(=C(C(=N1)C=C1N=C(C(=C1C)C=C)C=c1c(c(c(=C2)[n-]1)CCC(O)=O)C)[C@H](CC/C=C(/CC/C=C(\C)CCC=C(C)C)C)O)C)=C[O-])CCC(=O)O.[Fe+3]. Turn this into standardized SELFIES. Give me only the SELFIES, no additional text. | [C][=C][C][=C][Branch1][C][C][C][=C][C][=N][C][=Branch2][Branch1][Ring1][=C][C][=N][C][=Branch1][S][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][O-1][C][=C][N-1][C][Branch1][#C][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][=C][C][Ring2][Ring2][Ring1][=N][Ring2][Ring1... | cross_rep_normalization:random_smiles->can_selfies | cross_rep_normalization | random_smiles | N1C2=C(C(C=1C=C1C(=C(C(=N1)C=C1N=C(C(=C1C)C=C)C=c1c(c(c(=C2)[n-]1)CCC(O)=O)C)[C@H](CC/C=C(/CC/C=C(\C)CCC=C(C)C)C)O)C)=C[O-])CCC(=O)O.[Fe+3] | can_selfies | [C][=C][C][=C][Branch1][C][C][C][=C][C][=N][C][=Branch2][Branch1][Ring1][=C][C][=N][C][=Branch1][S][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][O-1][C][=C][N-1][C][Branch1][#C][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][=C][C][Ring2][Ring2][Ring1][=N][Ring2][Ring1... | {input_rep_type}: {input_rep}. Turn this into standardized {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 | Here is a randomized SMILES: C[C@@H]1[C@@H]2[C@@H](C(C=O)=CO[C@H]2O)CC1. Give me the canonical one. Return only the SMILES representation. | C[C@H]1CC[C@@H]2C(C=O)=CO[C@@H](O)[C@@H]21 | intra_rep_normalization:random_smiles->can_smiles | intra_rep_normalization | random_smiles | C[C@@H]1[C@@H]2[C@@H](C(C=O)=CO[C@H]2O)CC1 | can_smiles | C[C@H]1CC[C@@H]2C(C=O)=CO[C@@H](O)[C@@H]21 | Here is a randomized {input_rep_type}: {input_rep}. Give me the canonical one. |
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 | Given [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... | 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 | can_reps_translation:can_selfies->can_smiles | can_reps_translation | 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... | can_smiles | 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 | Given {input_rep}: (in {input_rep_type}), give me the {output_rep_type}. |
O=C(O)[C@@H]1CSC(c2nc3ccc(O)cc3s2)=N1 | InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m0/s1 | BJGNCJDXODQBOB-ZETCQYMHSA-N | (4R)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid | I have a non-standard SMILES c1c(ccc2nc(C3=N[C@H](C(O)=O)CS3)sc12)O, please convert to canonical InChI. Please output the InChI representation only. Do not output anything else. | InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m0/s1 | cross_rep_normalization:random_smiles->inchi | cross_rep_normalization | random_smiles | c1c(ccc2nc(C3=N[C@H](C(O)=O)CS3)sc12)O | inchi | InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m0/s1 | I have a non-standard {input_rep_type} {input_rep}, please convert to canonical {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 | sodium 2-[(2-(125I)iodobenzoyl)amino]acetate — give me the SMILES for this molecule. Return only the SMILES representation. | O=C([O-])CN=C(O)c1ccccc1[125I].[Na+] | iupac_understanding:iupac->can_smiles | iupac_understanding | iupac | sodium 2-[(2-(125I)iodobenzoyl)amino]acetate | can_smiles | O=C([O-])CN=C(O)c1ccccc1[125I].[Na+] | {input_rep} — give me the {output_rep_type} for this molecule. |
COc1cccc2oc3c(Cl)c(O)c([C@H]4CCC[C@@H](C)O4)c(O)c3c(=O)c12 | InChI=1S/C20H19ClO6/c1-9-5-3-7-12(26-9)14-18(23)15-17(22)13-10(25-2)6-4-8-11(13)27-20(15)16(21)19(14)24/h4,6,8-9,12,23-24H,3,5,7H2,1-2H3/t9-,12-/m1/s1 | MWYMVCYBLZZWPG-BXKDBHETSA-N | 4-chloro-1,3-dihydroxy-8-methoxy-2-[(2R,6R)-6-methyloxan-2-yl]xanthen-9-one | Please convert COc1cccc2oc3c(Cl)c(O)c([C@H]4CCC[C@@H](C)O4)c(O)c3c(=O)c12: from SMILES to InChI. Give me only the InChI, no additional text. | InChI=1S/C20H19ClO6/c1-9-5-3-7-12(26-9)14-18(23)15-17(22)13-10(25-2)6-4-8-11(13)27-20(15)16(21)19(14)24/h4,6,8-9,12,23-24H,3,5,7H2,1-2H3/t9-,12-/m1/s1 | can_reps_translation:can_smiles->inchi | can_reps_translation | can_smiles | COc1cccc2oc3c(Cl)c(O)c([C@H]4CCC[C@@H](C)O4)c(O)c3c(=O)c12 | inchi | InChI=1S/C20H19ClO6/c1-9-5-3-7-12(26-9)14-18(23)15-17(22)13-10(25-2)6-4-8-11(13)27-20(15)16(21)19(14)24/h4,6,8-9,12,23-24H,3,5,7H2,1-2H3/t9-,12-/m1/s1 | Please convert {input_rep}: from {input_rep_type} to {output_rep_type}. |
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 | Transform 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 from SMILES to DeepSMILES: Give me only the DeepSMILES, no additional text. | CCC)CCC[C@@H]C)[C@H]CC[C@H]C=CC[C@H][C@]C)C=O))[C@@H]O)CC[C@]6C)[C@H]%10CC[C@]%17%14C | can_reps_translation:can_smiles->can_deepsmiles | can_reps_translation | can_smiles | 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 | can_deepsmiles | CCC)CCC[C@@H]C)[C@H]CC[C@H]C=CC[C@H][C@]C)C=O))[C@@H]O)CC[C@]6C)[C@H]%10CC[C@]%17%14C | Transform {input_rep} from {input_rep_type} to {output_rep_type}: |
CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2c1O[C@H](c1cc(O)cc(O)c1)CC2=O | InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-19-20(28)12-21(29)24-22(30)13-23(31-25(19)24)16-9-17(26)11-18(27)10-16/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+/t23-/m0/s1 | CUAHQWHCZQIDAM-KETROQBRSA-N | (2S)-2-(3,5-dihydroxyphenyl)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one | Standardize this (make it canonical): c1c(O)c(C/C=C(\C)CCC=C(C)C)c2O[C@H](c3cc(cc(c3)O)O)CC(c2c1O)=O Output only the SMILES representation, nothing else. | CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2c1O[C@H](c1cc(O)cc(O)c1)CC2=O | intra_rep_normalization:random_smiles->can_smiles | intra_rep_normalization | random_smiles | c1c(O)c(C/C=C(\C)CCC=C(C)C)c2O[C@H](c3cc(cc(c3)O)O)CC(c2c1O)=O | can_smiles | CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2c1O[C@H](c1cc(O)cc(O)c1)CC2=O | Standardize this (make it canonical): {input_rep} |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 | XTWYTFMLZFPYCI-KQYNXXCUSA-L | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate — give me the InChI for this molecule. Output only the InChI representation, nothing else. | InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 | iupac_understanding:iupac->inchi | iupac_understanding | iupac | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate | inchi | InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 | {input_rep} — give me the {output_rep_type} for this molecule. |
CC(O)=N[C@@H](Cc1ccc(O)c(N=Nc2ccc([As](=O)(O)O)cc2)c1)C(=O)O | InChI=1S/C17H18AsN3O7/c1-10(22)19-15(17(24)25)9-11-2-7-16(23)14(8-11)21-20-13-5-3-12(4-6-13)18(26,27)28/h2-8,15,23H,9H2,1H3,(H,19,22)(H,24,25)(H2,26,27,28)/t15-/m0/s1 | JOEPQBSJSKBHBS-HNNXBMFYSA-N | (2S)-2-acetamido-3-[3-[(4-arsonophenyl)diazenyl]-4-hydroxyphenyl]propanoic acid | Please convert CCO)=N[C@@H]CccccO)cN=Ncccc[As]=O)O)O))cc6))))))))c6)))))))C=O)O: from DeepSMILES to SELFIES. Output only the SELFIES representation, nothing else. | [C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][Branch1][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][As][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O] | can_reps_translation:can_deepsmiles->can_selfies | can_reps_translation | can_deepsmiles | CCO)=N[C@@H]CccccO)cN=Ncccc[As]=O)O)O))cc6))))))))c6)))))))C=O)O | can_selfies | [C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][Branch1][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][As][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O] | Please convert {input_rep}: from {input_rep_type} to {output_rep_type}. |
CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)O)O[C@H]1O | InChI=1S/C28H48N2O20/c1-7-15(35)20(40)22(42)27(45-7)50-24-21(41)17(37)11(5-32)48-28(24)49-23-14(30-9(3)34)25(43)46-12(18(23)38)6-44-26-13(29-8(2)33)19(39)16(36)10(4-31)47-26/h7,10-28,31-32,35-43H,4-6H2,1-3H3,(H,29,33)(H,30,34)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22-,23+,24+,25+,26+,27-,28-/m0/s1 | YQECEZJPDGJZQD-GJIRTYKJSA-N | N-[(2R,3R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide | Please convert CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)O)O[C@H]1O: from SMILES to DeepSMILES. Give me only the DeepSMILES, no additional text. | CCO)=N[C@@H][C@@H]O[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)))))))))))))))[C@H]O)[C@@H]CO[C@@H]O[C@H]CO))[C@H]O)[C@H]O)[C@H]6N=CC)O)))))))))))O[C@H]6O | can_reps_translation:can_smiles->can_deepsmiles | can_reps_translation | can_smiles | CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)O)O[C@H]1O | can_deepsmiles | CCO)=N[C@@H][C@@H]O[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)))))))))))))))[C@H]O)[C@@H]CO[C@@H]O[C@H]CO))[C@H]O)[C@H]O)[C@H]6N=CC)O)))))))))))O[C@H]6O | Please convert {input_rep}: from {input_rep_type} to {output_rep_type}. |
C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1 | InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)/t11-/m1/s1 | QKDHBVNJCZBTMR-LLVKDONJSA-N | 1-(2,4-difluorophenyl)-6-fluoro-7-[(3R)-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid | The InChI InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)/t11-/m1/s1 — express this as DeepSMILES. Return only the DeepSMILES representation. | C[C@@H]CNcccccc6F)))c=O)cC=O)O))cn6-ccccF)cc6F)))))))))))))))CCN6 | can_reps_translation:inchi->can_deepsmiles | can_reps_translation | inchi | InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)/t11-/m1/s1 | can_deepsmiles | C[C@@H]CNcccccc6F)))c=O)cC=O)O))cn6-ccccF)cc6F)))))))))))))))CCN6 | The {input_rep_type} {input_rep} — express this as {output_rep_type}. |
Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N.Cl | InChI=1S/C15H16N4.ClH/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H | PGSADBUBUOPOJS-UHFFFAOYSA-N | 8-N,8-N,3-trimethylphenazine-2,8-diamine;hydrochloride | Take [Cl].[C][=Branch2][Ring1][=C][=C][C][=N][C][=C][Branch1][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][N][=C][Ring1][=N][C][=C][Ring1][P][C][N] (a noisy SELFIES) and express it as proper SMILES. Just provide the SMILES without any explanation. | Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N.Cl | cross_rep_normalization:random_selfies->can_smiles | cross_rep_normalization | random_selfies | [Cl].[C][=Branch2][Ring1][=C][=C][C][=N][C][=C][Branch1][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][N][=C][Ring1][=N][C][=C][Ring1][P][C][N] | can_smiles | Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N.Cl | Take {input_rep} (a noisy {input_rep_type}) and express it as proper {output_rep_type}. |
C=CCO/N=C(\C(O)=N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)O)N2C1=O)c1csc(=N)[nH]1 | InChI=1S/C16H18N6O7S2/c1-3-4-29-20-11(9-7-30-16(17)19-9)13(23)18-8-5-21-6-10(31(2,27)28)12(15(25)26)22(21)14(8)24/h3,7-8H,1,4-6H2,2H3,(H2,17,19)(H,18,23)(H,25,26)/b20-11-/t8-/m0/s1 | RIAHBYYSGWWUKY-JGPPEUEWSA-N | (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-6-methylsulfonyl-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid | This DeepSMILES c/C=N/OCC=C)))))CO)=N[C@H]CNCCS=O)C)=O))=CN5C8=O)))C=O)O)))))))))))csc[nH]5)=N may not be canonical. Normalize it and output as SMILES. Output only the SMILES representation, nothing else. | C=CCO/N=C(\C(O)=N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)O)N2C1=O)c1csc(=N)[nH]1 | cross_rep_normalization:random_deepsmiles->can_smiles | cross_rep_normalization | random_deepsmiles | c/C=N/OCC=C)))))CO)=N[C@H]CNCCS=O)C)=O))=CN5C8=O)))C=O)O)))))))))))csc[nH]5)=N | can_smiles | C=CCO/N=C(\C(O)=N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)O)N2C1=O)c1csc(=N)[nH]1 | This {input_rep_type} {input_rep} may not be canonical. Normalize it and output as {output_rep_type}. |
CCCCCCCCC(O)CCCCCCCCC(=O)O | InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21) | PAZZVPKITDJCPV-UHFFFAOYSA-N | 10-hydroxyoctadecanoic acid | Parse this CML and tell me its 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="C"... | InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21) | 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="C" formalCharge="0" hydrogenCount="3"/>
... | inchi | InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21) | Parse this CML and tell me its {output_rep_type}: {input_rep} |
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN=C(O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC | InChI=1S/C57H108NO9P/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(60)64-52-54(67-57(61)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)53-66-68(62,63)65-51-50-58-55(59)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h25-28,54H,4-24,29-53H2,1-3H3,(H,58,59)(H,62,63)/b27-25-,28-26-/t54-/m1/s1 | RSIZIZJZWMQYBR-MCBYAYSZSA-N | [(2R)-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate | This SELFIES [C][Branch2][Branch1][=C][O][P][Branch2][Branch1][Branch1][O][C][C@@H1][Branch2][Ring1][=Branch2][C][O][C][Branch2][Ring1][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][Branch1][C][O][=O][C][N][=C][Branch1][C][O][C]... | InChI=1S/C57H108NO9P/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(60)64-52-54(67-57(61)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)53-66-68(62,63)65-51-50-58-55(59)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h25-28,54H,4-24,29-53H2,1-3H3,(H,58,59)(H,62,63)/b27-25-,28-26-/t54-/m1/s1 | cross_rep_normalization:random_selfies->inchi | cross_rep_normalization | random_selfies | [C][Branch2][Branch1][=C][O][P][Branch2][Branch1][Branch1][O][C][C@@H1][Branch2][Ring1][=Branch2][C][O][C][Branch2][Ring1][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][Branch1][C][O][=O][C][N][=C][Branch1][C][O][C][C][C][C][C][... | inchi | InChI=1S/C57H108NO9P/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(60)64-52-54(67-57(61)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)53-66-68(62,63)65-51-50-58-55(59)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h25-28,54H,4-24,29-53H2,1-3H3,(H,58,59)(H,62,63)/b27-25-,28-26-/t54-/m1/s1 | This {input_rep_type} {input_rep} may not be canonical. Normalize it and output as {output_rep_type}. |
CC1=C(CC/C(C)=C/CC/C(=C\CC(O)C2=CC(=O)OC2O)CO)C(C)(C)CCC1 | InChI=1S/C25H38O5/c1-17(10-12-21-18(2)8-6-14-25(21,3)4)7-5-9-19(16-26)11-13-22(27)20-15-23(28)30-24(20)29/h7,11,15,22,24,26-27,29H,5-6,8-10,12-14,16H2,1-4H3/b17-7+,19-11+ | KSNNYMFBQQASJN-QGQXVBDASA-N | 2-hydroxy-3-[(3E,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one | Please convert InChI=1S/C25H38O5/c1-17(10-12-21-18(2)8-6-14-25(21,3)4)7-5-9-19(16-26)11-13-22(27)20-15-23(28)30-24(20)29/h7,11,15,22,24,26-27,29H,5-6,8-10,12-14,16H2,1-4H3/b17-7+,19-11+: from InChI to SELFIES. Give me only the SELFIES, no additional text. | [C][C][=C][Branch2][Ring1][P][C][C][/C][Branch1][C][C][=C][/C][C][/C][=Branch2][Ring1][C][=C][\C][C][Branch1][C][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][=N] | can_reps_translation:inchi->can_selfies | can_reps_translation | inchi | InChI=1S/C25H38O5/c1-17(10-12-21-18(2)8-6-14-25(21,3)4)7-5-9-19(16-26)11-13-22(27)20-15-23(28)30-24(20)29/h7,11,15,22,24,26-27,29H,5-6,8-10,12-14,16H2,1-4H3/b17-7+,19-11+ | can_selfies | [C][C][=C][Branch2][Ring1][P][C][C][/C][Branch1][C][C][=C][/C][C][/C][=Branch2][Ring1][C][=C][\C][C][Branch1][C][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][=N] | Please convert {input_rep}: from {input_rep_type} to {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 | From this messy SMILES C(C([O-])=O)CCCCCCCCCCCCCC, derive the clean InChI. Just provide the InChI without any explanation. | 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 | cross_rep_normalization:random_smiles->inchi | cross_rep_normalization | random_smiles | C(C([O-])=O)CCCCCCCCCCCCCC | inchi | 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 | From this messy {input_rep_type} {input_rep}, derive the clean {output_rep_type}. |
Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N.Cl | InChI=1S/C15H16N4.ClH/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H | PGSADBUBUOPOJS-UHFFFAOYSA-N | 8-N,8-N,3-trimethylphenazine-2,8-diamine;hydrochloride | Given InChI=1S/C15H16N4.ClH/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H: (in InChI), give me the SMILES. Output only the SMILES representation, nothing else. | Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N.Cl | can_reps_translation:inchi->can_smiles | can_reps_translation | inchi | InChI=1S/C15H16N4.ClH/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H | can_smiles | Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N.Cl | Given {input_rep}: (in {input_rep_type}), give me the {output_rep_type}. |
CC(C)CCC[C@@H](C)CCCOS(=O)(=O)[O-] | InChI=1S/C11H24O4S/c1-10(2)6-4-7-11(3)8-5-9-15-16(12,13)14/h10-11H,4-9H2,1-3H3,(H,12,13,14)/p-1/t11-/m1/s1 | FCHHMBXKFHPMFQ-LLVKDONJSA-M | [(4R)-4,8-dimethylnonyl] sulfate | This SMILES C(CC[C@H](CCCOS(=O)([O-])=O)C)C(C)C may not be canonical. Normalize it and output as DeepSMILES. Give me only the DeepSMILES, no additional text. | CCC)CCC[C@@H]C)CCCOS=O)=O)[O-] | cross_rep_normalization:random_smiles->can_deepsmiles | cross_rep_normalization | random_smiles | C(CC[C@H](CCCOS(=O)([O-])=O)C)C(C)C | can_deepsmiles | CCC)CCC[C@@H]C)CCCOS=O)=O)[O-] | This {input_rep_type} {input_rep} may not be canonical. Normalize it and output as {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... | A molecule called (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-... | 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@... | iupac_understanding:iupac->can_smiles | iupac_understanding | iupac | (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... | 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@... | A molecule called {input_rep}: output its {output_rep_type}. |
C[N+](C)(C)CC(=O)[O-].O | InChI=1S/C5H11NO2.H2O/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H2 | NJZRLXNBGZBREL-UHFFFAOYSA-N | 2-(trimethylazaniumyl)acetate;hydrate | The SMILES C[N+](C)(C)CC([O-])=O.O is not in standard form. Write its canonical version. Please output the SMILES representation only. Do not output anything else. | C[N+](C)(C)CC(=O)[O-].O | intra_rep_normalization:random_smiles->can_smiles | intra_rep_normalization | random_smiles | C[N+](C)(C)CC([O-])=O.O | can_smiles | C[N+](C)(C)CC(=O)[O-].O | The {input_rep_type} {input_rep} is not in standard form. Write its canonical version. |
CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)O)O[C@H]1O | InChI=1S/C28H48N2O20/c1-7-15(35)20(40)22(42)27(45-7)50-24-21(41)17(37)11(5-32)48-28(24)49-23-14(30-9(3)34)25(43)46-12(18(23)38)6-44-26-13(29-8(2)33)19(39)16(36)10(4-31)47-26/h7,10-28,31-32,35-43H,4-6H2,1-3H3,(H,29,33)(H,30,34)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22-,23+,24+,25+,26+,27-,28-/m0/s1 | YQECEZJPDGJZQD-GJIRTYKJSA-N | N-[(2R,3R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide | 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][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring2][#Branch1][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][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1... | 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][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring2][#Branch1][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][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1... | Parse this CML and tell me its {output_rep_type}: {input_rep} |
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 | I have a non-standard SELFIES [C][Branch2][=Branch1][Ring2][C][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][P][C][O][P][=Branch1][C][=O][Branch2][Ring1][#Branch1][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][=Branch2][C@H1][Branch1][Branch1][C@H1][Ring1][Branch2][O][O][O][O-1][C][O][C][Branch2][Ring... | 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-... | cross_rep_normalization:random_selfies->inchi | cross_rep_normalization | random_selfies | [C][Branch2][=Branch1][Ring2][C][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][P][C][O][P][=Branch1][C][=O][Branch2][Ring1][#Branch1][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][=Branch2][C@H1][Branch1][Branch1][C@H1][Ring1][Branch2][O][O][O][O-1][C][O][C][Branch2][Ring1][C][C][C][C][C][C][C][C][C][... | inchi | 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-... | I have a non-standard {input_rep_type} {input_rep}, please convert to canonical {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 | Please convert COcccO)cC)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)CCC=CC)C))))))))))))))))))))))))))))))))))))))))c6O: from DeepSMILES to SELFIES. Output only the SELFIES representation, nothing 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][... | can_reps_translation:can_deepsmiles->can_selfies | can_reps_translation | can_deepsmiles | COcccO)cC)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)CCC=CC)C))))))))))))))))))))))))))))))))))))))))c6O | 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][... | Please convert {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 | The DeepSMILES [C@H][C@@H][C@@H]O)[C@@H]O[C@H]6OcccccO)ccc6)C[C@@][C@]O)C6=O))C=O)C=COC))[C@H]6O))))))O))=O)))))cC)c6C=O)OC))))))))))))C)))OC)))OC is not in standard form. Write its canonical version. Output only the DeepSMILES representation, nothing 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 | [C@H][C@@H][C@@H]O)[C@@H]O[C@H]6OcccccO)ccc6)C[C@@][C@]O)C6=O))C=O)C=COC))[C@H]6O))))))O))=O)))))cC)c6C=O)OC))))))))))))C)))OC)))OC | 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 | The {input_rep_type} {input_rep} is not in standard form. Write its canonical version. |
CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2c1O[C@H](c1cc(O)cc(O)c1)CC2=O | InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-19-20(28)12-21(29)24-22(30)13-23(31-25(19)24)16-9-17(26)11-18(27)10-16/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+/t23-/m0/s1 | CUAHQWHCZQIDAM-KETROQBRSA-N | (2S)-2-(3,5-dihydroxyphenyl)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one | Clean up the randomized SELFIES [C][Branch1][C][O][=C][C][=Branch2][Ring2][=C][=C][C][=Branch2][Ring1][C][=C][Ring1][#Branch1][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][O][C@@H1][Branch1][=Branch1][C][C][Ring1][P][=O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][O] and give me the ... | CCC)=CCC/CC)=C/CccO)ccO)cc6O[C@H]cccO)ccO)c6))))))CC6=O | cross_rep_normalization:random_selfies->can_deepsmiles | cross_rep_normalization | random_selfies | [C][Branch1][C][O][=C][C][=Branch2][Ring2][=C][=C][C][=Branch2][Ring1][C][=C][Ring1][#Branch1][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][O][C@@H1][Branch1][=Branch1][C][C][Ring1][P][=O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][O] | can_deepsmiles | CCC)=CCC/CC)=C/CccO)ccO)cc6O[C@H]cccO)ccO)c6))))))CC6=O | Clean up the randomized {input_rep_type} {input_rep} and give me the {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 | Transform [O][=C][Branch1][C][O-1][C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][125I].[Na+1] from SELFIES to SMILES: Just provide the SMILES without any explanation. | O=C([O-])CN=C(O)c1ccccc1[125I].[Na+] | can_reps_translation:can_selfies->can_smiles | can_reps_translation | can_selfies | [O][=C][Branch1][C][O-1][C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][125I].[Na+1] | can_smiles | O=C([O-])CN=C(O)c1ccccc1[125I].[Na+] | Transform {input_rep} from {input_rep_type} to {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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O | InChI=1S/C67H112O17P2/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-79-85(75,76)84-86(77,78)83-67-64(74)62(72)65(59(46-69)81-67)82-66-63(73)61(71)60(70)58(45-68)80-66/h23,25,27,29,31,33,35,37,39,41,43,58-74H,1... | HHYLATBINJGPSB-DJAXFCFISA-N | [(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate | I have a molecule in SMILES: 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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O. What does it look like in InChI? Just provide the InChI without any explanation. | InChI=1S/C67H112O17P2/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-79-85(75,76)84-86(77,78)83-67-64(74)62(72)65(59(46-69)81-67)82-66-63(73)61(71)60(70)58(45-68)80-66/h23,25,27,29,31,33,35,37,39,41,43,58-74H,1... | can_reps_translation:can_smiles->inchi | can_reps_translation | can_smiles | 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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O | inchi | InChI=1S/C67H112O17P2/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-79-85(75,76)84-86(77,78)83-67-64(74)62(72)65(59(46-69)81-67)82-66-63(73)61(71)60(70)58(45-68)80-66/h23,25,27,29,31,33,35,37,39,41,43,58-74H,1... | I have a molecule in {input_rep_type}: {input_rep}. What does it look like in {output_rep_type}? |
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 have a non-standard SELFIES [C][C][C][C@@H1][C@][Branch1][S][C@][Ring1][=Branch1][Branch1][#Branch2][C][=C][C][Branch1][Ring2][C][=Ring1][#Branch2][=O][C][Branch1][C][F][C@H1][Branch2][Ring2][C][C][C@][Branch2][Ring1][N][C@H1][Ring1][=C][C][C@@H1][C@@][Ring1][Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][C... | CCC)O[C@@H]C[C@H][C@@H]CCC=CC=O)C=C[C@]6C)[C@@]%10F)[C@@H]O)C[C@]%14C)[C@]%17C=O)CO)))O%20 | cross_rep_normalization:random_selfies->can_deepsmiles | cross_rep_normalization | random_selfies | [C][C][C][C@@H1][C@][Branch1][S][C@][Ring1][=Branch1][Branch1][#Branch2][C][=C][C][Branch1][Ring2][C][=Ring1][#Branch2][=O][C][Branch1][C][F][C@H1][Branch2][Ring2][C][C][C@][Branch2][Ring1][N][C@H1][Ring1][=C][C][C@@H1][C@@][Ring1][Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][C][Branch1][Ring2][O][Ring1][=B... | can_deepsmiles | CCC)O[C@@H]C[C@H][C@@H]CCC=CC=O)C=C[C@]6C)[C@@]%10F)[C@@H]O)C[C@]%14C)[C@]%17C=O)CO)))O%20 | I have a non-standard {input_rep_type} {input_rep}, please convert to canonical {output_rep_type}. |
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)O | InChI=1S/C36H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-35H2,1H3,(H,37,38)/b4-3-,7-6-,10-9-,13-12-,16-15- | HYQBLGJYQBZWSR-JLNKQSITSA-N | (21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoic acid | Canonicalize this SMILES: C(CCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CCCCCCCC(=O)O Please output the SMILES representation only. Do not output anything else. | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)O | intra_rep_normalization:random_smiles->can_smiles | intra_rep_normalization | random_smiles | C(CCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CCCCCCCC(=O)O | can_smiles | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)O | Canonicalize this {input_rep_type}: {input_rep} |
Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3c(C)[nH]n(-c4ccc(Cl)cc4S(=O)(=O)[O-])c3=O)cc2)cc1.[Na+] | InChI=1S/C23H19ClN4O7S2.Na/c1-14-3-10-19(11-4-14)37(33,34)35-18-8-6-17(7-9-18)25-26-22-15(2)27-28(23(22)29)20-12-5-16(24)13-21(20)36(30,31)32;/h3-13,27H,1-2H3,(H,30,31,32);/q;+1/p-1 | DGRKGNTVGIHHBX-UHFFFAOYSA-M | sodium 5-chloro-2-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate | What is the SMILES of this molecule? InChI=1S/C23H19ClN4O7S2.Na/c1-14-3-10-19(11-4-14)37(33,34)35-18-8-6-17(7-9-18)25-26-22-15(2)27-28(23(22)29)20-12-5-16(24)13-21(20)36(30,31)32;/h3-13,27H,1-2H3,(H,30,31,32);/q;+1/p-1 Give me only the SMILES, no additional text. | Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3c(C)[nH]n(-c4ccc(Cl)cc4S(=O)(=O)[O-])c3=O)cc2)cc1.[Na+] | can_reps_translation:inchi->can_smiles | can_reps_translation | inchi | InChI=1S/C23H19ClN4O7S2.Na/c1-14-3-10-19(11-4-14)37(33,34)35-18-8-6-17(7-9-18)25-26-22-15(2)27-28(23(22)29)20-12-5-16(24)13-21(20)36(30,31)32;/h3-13,27H,1-2H3,(H,30,31,32);/q;+1/p-1 | can_smiles | Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3c(C)[nH]n(-c4ccc(Cl)cc4S(=O)(=O)[O-])c3=O)cc2)cc1.[Na+] | What is the {output_rep_type} of this molecule? {input_rep} |
COc1cccc2oc3c(Cl)c(O)c([C@H]4CCC[C@@H](C)O4)c(O)c3c(=O)c12 | InChI=1S/C20H19ClO6/c1-9-5-3-7-12(26-9)14-18(23)15-17(22)13-10(25-2)6-4-8-11(13)27-20(15)16(21)19(14)24/h4,6,8-9,12,23-24H,3,5,7H2,1-2H3/t9-,12-/m1/s1 | MWYMVCYBLZZWPG-BXKDBHETSA-N | 4-chloro-1,3-dihydroxy-8-methoxy-2-[(2R,6R)-6-methyloxan-2-yl]xanthen-9-one | For the chemical name 4-chloro-1,3-dihydroxy-8-methoxy-2-[(2R,6R)-6-methyloxan-2-yl]xanthen-9-one, what is the DeepSMILES? Output only the DeepSMILES representation, nothing else. | COcccccoccCl)cO)c[C@H]CCC[C@@H]C)O6))))))cO)c6c=O)c%14%10 | iupac_understanding:iupac->can_deepsmiles | iupac_understanding | iupac | 4-chloro-1,3-dihydroxy-8-methoxy-2-[(2R,6R)-6-methyloxan-2-yl]xanthen-9-one | can_deepsmiles | COcccccoccCl)cO)c[C@H]CCC[C@@H]C)O6))))))cO)c6c=O)c%14%10 | For the chemical name {input_rep}, what is the {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 | Please convert [C][C][=C][Branch1][C][N][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][N][O]: from SELFIES to InChI. Return only the InChI representation. | InChI=1S/C7H11N3O/c1-4-6(9)2-5(8)3-7(4)10-11/h2-3,10-11H,8-9H2,1H3 | can_reps_translation:can_selfies->inchi | can_reps_translation | can_selfies | [C][C][=C][Branch1][C][N][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][N][O] | inchi | InChI=1S/C7H11N3O/c1-4-6(9)2-5(8)3-7(4)10-11/h2-3,10-11H,8-9H2,1H3 | Please convert {input_rep}: from {input_rep_type} to {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... | Take O[C@H]1[C@H](C)O[C@H]([C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2[C@@H](O[C@H]3O[C@@H]([C@@H](O)[C@@H]([C@@H]3O)O)CO)[C@H]([C@H](O)[C@H](O2)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@@H]2O[C@H]([C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@H]([C@H](O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@@H]4O[C@@H]4[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)... | cross_rep_normalization:random_smiles->inchi | cross_rep_normalization | random_smiles | O[C@H]1[C@H](C)O[C@H]([C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2[C@@H](O[C@H]3O[C@@H]([C@@H](O)[C@@H]([C@@H]3O)O)CO)[C@H]([C@H](O)[C@H](O2)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@@H]2O[C@H]([C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@H]([C@H](O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@@H]4O[C@@H]4[C@@H](O)[C@@H](O... | 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)... | Take {input_rep} (a noisy {input_rep_type}) and express it as proper {output_rep_type}. |
CC1=C(CC/C(C)=C/CC/C(=C\CC(O)C2=CC(=O)OC2O)CO)C(C)(C)CCC1 | InChI=1S/C25H38O5/c1-17(10-12-21-18(2)8-6-14-25(21,3)4)7-5-9-19(16-26)11-13-22(27)20-15-23(28)30-24(20)29/h7,11,15,22,24,26-27,29H,5-6,8-10,12-14,16H2,1-4H3/b17-7+,19-11+ | KSNNYMFBQQASJN-QGQXVBDASA-N | 2-hydroxy-3-[(3E,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one | Standardize this (make it canonical): C(O)/C(=C/CC(C1=CC(OC1O)=O)O)CC/C=C(/CCC1C(CCCC=1C)(C)C)C Return only the SMILES representation. | CC1=C(CC/C(C)=C/CC/C(=C\CC(O)C2=CC(=O)OC2O)CO)C(C)(C)CCC1 | intra_rep_normalization:random_smiles->can_smiles | intra_rep_normalization | random_smiles | C(O)/C(=C/CC(C1=CC(OC1O)=O)O)CC/C=C(/CCC1C(CCCC=1C)(C)C)C | can_smiles | CC1=C(CC/C(C)=C/CC/C(=C\CC(O)C2=CC(=O)OC2O)CO)C(C)(C)CCC1 | Standardize this (make it canonical): {input_rep} |
CC(C)C(=O)CC(=O)[O-] | InChI=1S/C6H10O3/c1-4(2)5(7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1 | ZXLSKTZECNUVIS-UHFFFAOYSA-M | 4-methyl-3-oxopentanoate | This DeepSMILES CCC)C))=O)CC[O-])=O may not be canonical. Normalize it and output as SMILES. Please output the SMILES representation only. Do not output anything else. | CC(C)C(=O)CC(=O)[O-] | cross_rep_normalization:random_deepsmiles->can_smiles | cross_rep_normalization | random_deepsmiles | CCC)C))=O)CC[O-])=O | can_smiles | CC(C)C(=O)CC(=O)[O-] | This {input_rep_type} {input_rep} may not be canonical. Normalize it and output as {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 | I have a molecule in SMILES: 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. What does it look like in SELFIES? Return only the SELFIES representation. | [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... | can_reps_translation:can_smiles->can_selfies | can_reps_translation | can_smiles | 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 | 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... | I have a molecule in {input_rep_type}: {input_rep}. What does it look like in {output_rep_type}? |
CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C | InChI=1S/C47H93NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-40(51)46(56)48-38(36-57-47-45(55)44(54)43(53)41(35-49)58-47)42(52)39(50)33-30-27-24-22-21-23-26-29-32-37(2)3/h37-45,47,49-55H,4-36H2,1-3H3,(H,48,56)/t38-,39+,40?,41+,42-,43+,44-,45+,47+/m0/s1 | XATOAUGQRUVQKV-CHIUOPMQSA-N | N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetracosanamide | Clean up the randomized SMILES OC(C(=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]([C@H]1O)O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C)O)CCCCCCCCCCCCCCCCCCCCCC and give me the InChI. Give me only the InChI, no additional text. | InChI=1S/C47H93NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-40(51)46(56)48-38(36-57-47-45(55)44(54)43(53)41(35-49)58-47)42(52)39(50)33-30-27-24-22-21-23-26-29-32-37(2)3/h37-45,47,49-55H,4-36H2,1-3H3,(H,48,56)/t38-,39+,40?,41+,42-,43+,44-,45+,47+/m0/s1 | cross_rep_normalization:random_smiles->inchi | cross_rep_normalization | random_smiles | OC(C(=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]([C@H]1O)O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C)O)CCCCCCCCCCCCCCCCCCCCCC | inchi | InChI=1S/C47H93NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-40(51)46(56)48-38(36-57-47-45(55)44(54)43(53)41(35-49)58-47)42(52)39(50)33-30-27-24-22-21-23-26-29-32-37(2)3/h37-45,47,49-55H,4-36H2,1-3H3,(H,48,56)/t38-,39+,40?,41+,42-,43+,44-,45+,47+/m0/s1 | Clean up the randomized {input_rep_type} {input_rep} and give me the {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 | From this messy SELFIES [C][=Branch1][=C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][=O][O], derive the clean DeepSMILES. Return only the DeepSMILES representation. | O=CO)Ccccccc6O | cross_rep_normalization:random_selfies->can_deepsmiles | cross_rep_normalization | random_selfies | [C][=Branch1][=C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][=O][O] | can_deepsmiles | O=CO)Ccccccc6O | From this messy {input_rep_type} {input_rep}, derive the clean {output_rep_type}. |
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)O | InChI=1S/C36H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-35H2,1H3,(H,37,38)/b4-3-,7-6-,10-9-,13-12-,16-15- | HYQBLGJYQBZWSR-JLNKQSITSA-N | (21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoic acid | (21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoic acid — give me the SELFIES for this molecule. Return only the SELFIES representation. | [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O] | iupac_understanding:iupac->can_selfies | iupac_understanding | iupac | (21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoic acid | can_selfies | [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O] | {input_rep} — give me the {output_rep_type} for this molecule. |
CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2c1O[C@H](c1cc(O)cc(O)c1)CC2=O | InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-19-20(28)12-21(29)24-22(30)13-23(31-25(19)24)16-9-17(26)11-18(27)10-16/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+/t23-/m0/s1 | CUAHQWHCZQIDAM-KETROQBRSA-N | (2S)-2-(3,5-dihydroxyphenyl)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one | What is the DeepSMILES of this molecule? [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][C][Ring1][=C][=O] Just provide the DeepSMILES without any exp... | CCC)=CCC/CC)=C/CccO)ccO)cc6O[C@H]cccO)ccO)c6))))))CC6=O | can_reps_translation:can_selfies->can_deepsmiles | can_reps_translation | can_selfies | [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][C][Ring1][=C][=O] | can_deepsmiles | CCC)=CCC/CC)=C/CccO)ccO)cc6O[C@H]cccO)ccO)c6))))))CC6=O | What is the {output_rep_type} of this molecule? {input_rep} |
N=c1nc(O)c2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(=N)[nH]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH]1 | InChI=1S/C20H26N10O13P2/c21-19-25-15-13(17(32)27-19)23-5-29(15)11-1-7(31)9(41-11)3-40-45(37,38)43-8-2-12(42-10(8)4-39-44(34,35)36)30-6-24-14-16(30)26-20(22)28-18(14)33/h5-12,31H,1-4H2,(H,37,38)(H2,34,35,36)(H3,21,25,27,32)(H3,22,26,28,33)/t7-,8-,9+,10+,11+,12+/m0/s1 | FHNURBISTWFIJX-WGWHJZDNSA-N | [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate | I have a molecule in InChI: InChI=1S/C20H26N10O13P2/c21-19-25-15-13(17(32)27-19)23-5-29(15)11-1-7(31)9(41-11)3-40-45(37,38)43-8-2-12(42-10(8)4-39-44(34,35)36)30-6-24-14-16(30)26-20(22)28-18(14)33/h5-12,31H,1-4H2,(H,37,38)(H2,34,35,36)(H3,21,25,27,32)(H3,22,26,28,33)/t7-,8-,9+,10+,11+,12+/m0/s1. What does it look like i... | N=c1nc(O)c2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(=N)[nH]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH]1 | can_reps_translation:inchi->can_smiles | can_reps_translation | inchi | InChI=1S/C20H26N10O13P2/c21-19-25-15-13(17(32)27-19)23-5-29(15)11-1-7(31)9(41-11)3-40-45(37,38)43-8-2-12(42-10(8)4-39-44(34,35)36)30-6-24-14-16(30)26-20(22)28-18(14)33/h5-12,31H,1-4H2,(H,37,38)(H2,34,35,36)(H3,21,25,27,32)(H3,22,26,28,33)/t7-,8-,9+,10+,11+,12+/m0/s1 | can_smiles | N=c1nc(O)c2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(=N)[nH]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH]1 | I have a molecule in {input_rep_type}: {input_rep}. What does it look like in {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 | This SMILES O=S(c1c(c(c2c(N)cc(cc2c1)S(=O)(=O)[O-])[O-])N=Nc1c(cc(-c2ccc(c(c2)C)N=Nc2c([O-])c3c(N)cc(cc3cc2S(=O)(=O)O)S(=O)([O-])=O)cc1)C)(O)=O may not be canonical. Normalize it and output as SELFIES. Just provide the SELFIES without any explanation. | [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... | cross_rep_normalization:random_smiles->can_selfies | cross_rep_normalization | random_smiles | O=S(c1c(c(c2c(N)cc(cc2c1)S(=O)(=O)[O-])[O-])N=Nc1c(cc(-c2ccc(c(c2)C)N=Nc2c([O-])c3c(N)cc(cc3cc2S(=O)(=O)O)S(=O)([O-])=O)cc1)C)(O)=O | 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... | This {input_rep_type} {input_rep} may not be canonical. Normalize it and output as {output_rep_type}. |
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP(=O)([O-])O)N=C([O-])CCCCC | InChI=1S/C24H50NO7P/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-22(26)24(28)21(20-32-33(29,30)31)25-23(27)19-16-6-4-2/h21-22,24,26,28H,3-20H2,1-2H3,(H,25,27)(H2,29,30,31)/p-2/t21-,22+,24-/m0/s1 | UDPBJAJIZZTTJS-ZDXQCDESSA-L | null | Please normalize [C][Branch1][C][C][C][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][O][C][O][P][Branch1][C][O][Branch1][C][O-1][=O][C@H1][Branch1][C][O][C@@H1][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O] to its canonical SELFIES. Please output the SELFIES representation only. Do not output anything else. | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][N][=C][Branch1][C][O-1][C][C][C][C][C] | intra_rep_normalization:random_selfies->can_selfies | intra_rep_normalization | random_selfies | [C][Branch1][C][C][C][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][O][C][O][P][Branch1][C][O][Branch1][C][O-1][=O][C@H1][Branch1][C][O][C@@H1][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O] | can_selfies | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][N][=C][Branch1][C][O-1][C][C][C][C][C] | Please normalize {input_rep} to its canonical {output_rep_type}. |
O=C(O)C[C@H](O)CCCCCCCCCCCO | InChI=1S/C14H28O4/c15-11-9-7-5-3-1-2-4-6-8-10-13(16)12-14(17)18/h13,15-16H,1-12H2,(H,17,18)/t13-/m1/s1 | JJUKFGURSFBQSG-CYBMUJFWSA-N | (3R)-3,14-dihydroxytetradecanoic acid | The SMILES OC(C[C@@H](CCCCCCCCCCCO)O)=O is not in standard form. Write its canonical version. Return only the SMILES representation. | O=C(O)C[C@H](O)CCCCCCCCCCCO | intra_rep_normalization:random_smiles->can_smiles | intra_rep_normalization | random_smiles | OC(C[C@@H](CCCCCCCCCCCO)O)=O | can_smiles | O=C(O)C[C@H](O)CCCCCCCCCCCO | 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 | The DeepSMILES CCC=O)OCC=O)[C@@]OC=O)CC))))[C@@H]C)C[C@H][C@@H]CCC=CC=O)C=C[C@]6C)[C@@]%10F)[C@@H]O)C[C@@]%14%17C — express this as InChI. Give me only the InChI, no additional text. | 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 | can_reps_translation:can_deepsmiles->inchi | can_reps_translation | can_deepsmiles | CCC=O)OCC=O)[C@@]OC=O)CC))))[C@@H]C)C[C@H][C@@H]CCC=CC=O)C=C[C@]6C)[C@@]%10F)[C@@H]O)C[C@@]%14%17C | inchi | 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 | The {input_rep_type} {input_rep} — express this as {output_rep_type}. |
N=c1nc(O)c2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(=N)[nH]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH]1 | InChI=1S/C20H26N10O13P2/c21-19-25-15-13(17(32)27-19)23-5-29(15)11-1-7(31)9(41-11)3-40-45(37,38)43-8-2-12(42-10(8)4-39-44(34,35)36)30-6-24-14-16(30)26-20(22)28-18(14)33/h5-12,31H,1-4H2,(H,37,38)(H2,34,35,36)(H3,21,25,27,32)(H3,22,26,28,33)/t7-,8-,9+,10+,11+,12+/m0/s1 | FHNURBISTWFIJX-WGWHJZDNSA-N | [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate | For the chemical name [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate, what is the InChI? Please output the InChI representation only. Do not output anything else. | InChI=1S/C20H26N10O13P2/c21-19-25-15-13(17(32)27-19)23-5-29(15)11-1-7(31)9(41-11)3-40-45(37,38)43-8-2-12(42-10(8)4-39-44(34,35)36)30-6-24-14-16(30)26-20(22)28-18(14)33/h5-12,31H,1-4H2,(H,37,38)(H2,34,35,36)(H3,21,25,27,32)(H3,22,26,28,33)/t7-,8-,9+,10+,11+,12+/m0/s1 | iupac_understanding:iupac->inchi | iupac_understanding | iupac | [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate | inchi | InChI=1S/C20H26N10O13P2/c21-19-25-15-13(17(32)27-19)23-5-29(15)11-1-7(31)9(41-11)3-40-45(37,38)43-8-2-12(42-10(8)4-39-44(34,35)36)30-6-24-14-16(30)26-20(22)28-18(14)33/h5-12,31H,1-4H2,(H,37,38)(H2,34,35,36)(H3,21,25,27,32)(H3,22,26,28,33)/t7-,8-,9+,10+,11+,12+/m0/s1 | For the chemical name {input_rep}, what is the {output_rep_type}? |
COc1ccc2c(c1)OC[C@]1(O)c3cc4c(cc3O[C@H]21)OCO4 | InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1 | LZMRDTLRSDRUSU-SJORKVTESA-N | (1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol | Fix the DeepSMILES notation in canonical way: cc[C@@H][C@]ccccOCOc5c9)))))))O5)))O)COc6ccc%10)OC Please output the DeepSMILES representation only. Do not output anything else. | COcccccc6)OC[C@]O)cccccc6O[C@H]%139))))OCO5 | intra_rep_normalization:random_deepsmiles->can_deepsmiles | intra_rep_normalization | random_deepsmiles | cc[C@@H][C@]ccccOCOc5c9)))))))O5)))O)COc6ccc%10)OC | can_deepsmiles | COcccccc6)OC[C@]O)cccccc6O[C@H]%139))))OCO5 | Fix the {input_rep_type} notation in canonical way: {input_rep} |
O=c1cc[nH]c2ccc(O)cc12 | InChI=1S/C9H7NO2/c11-6-1-2-8-7(5-6)9(12)3-4-10-8/h1-5,11H,(H,10,12) | XFALURCRIGINGT-UHFFFAOYSA-N | 6-hydroxy-1H-quinolin-4-one | Clean up the randomized SMILES c1c2c(ccc1O)[nH]ccc2=O and give me the DeepSMILES. Output only the DeepSMILES representation, nothing else. | O=ccc[nH]ccccO)cc%106 | cross_rep_normalization:random_smiles->can_deepsmiles | cross_rep_normalization | random_smiles | c1c2c(ccc1O)[nH]ccc2=O | can_deepsmiles | O=ccc[nH]ccccO)cc%106 | Clean up the randomized {input_rep_type} {input_rep} and give me the {output_rep_type}. |
CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2c1O[C@H](c1cc(O)cc(O)c1)CC2=O | InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-19-20(28)12-21(29)24-22(30)13-23(31-25(19)24)16-9-17(26)11-18(27)10-16/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+/t23-/m0/s1 | CUAHQWHCZQIDAM-KETROQBRSA-N | (2S)-2-(3,5-dihydroxyphenyl)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one | I have CML data <?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" hydr... | [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][C][Ring1][=C][=O] | 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][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][C][Ring1][=C][=O] | I have CML data {input_rep}, extract the {output_rep_type} from it. |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 | XTWYTFMLZFPYCI-KQYNXXCUSA-L | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate | 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="-2" spinMultiplicity="1">
<atomArray>
<atom id="a0" elementType="N... | [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][S][O] | 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="-2" spinMultiplicity="1">
<atomArray>
<atom id="a0" elementType="N" formalCharge="0" hydrogenCount="2"/>... | can_selfies | [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][S][O] | Here is a molecule serialized as CML: {input_rep}. What is the {output_rep_type}? |
N[C@@H](CS)C(O)=N[C@H]1[C@@H](OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/t3-,4+,5+,6+,7+,8?,9-,10+,11+,12+,13?,15+/m0/s1 | ZGXSCMBZZVXWGF-GGKYFZEDSA-N | (2R)-2-amino-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-sulfanylpropanamide | This DeepSMILES O[C@H]CO[C@H]O[C@H]CO))[C@@H]O)[C@H]O)[C@H]6N=CO)[C@@H]N)CS))))))))))))[C@@H][C@@H]C[C@@H]6O))O))O))O may not be canonical. Normalize it and output as SMILES. Please output the SMILES representation only. Do not output anything else. | N[C@@H](CS)C(O)=N[C@H]1[C@@H](OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | cross_rep_normalization:random_deepsmiles->can_smiles | cross_rep_normalization | random_deepsmiles | O[C@H]CO[C@H]O[C@H]CO))[C@@H]O)[C@H]O)[C@H]6N=CO)[C@@H]N)CS))))))))))))[C@@H][C@@H]C[C@@H]6O))O))O))O | can_smiles | N[C@@H](CS)C(O)=N[C@H]1[C@@H](OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | This {input_rep_type} {input_rep} may not be canonical. Normalize it and output as {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 | Standardize this (make it canonical): O=S(c1c(c(c2c(N)cc(cc2c1)S(=O)(=O)[O-])[O-])N=Nc1c(cc(-c2ccc(c(c2)C)N=Nc2c([O-])c3c(N)cc(cc3cc2S(=O)(=O)O)S(=O)([O-])=O)cc1)C)(O)=O Give me only the SMILES, no additional text. | 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-] | intra_rep_normalization:random_smiles->can_smiles | intra_rep_normalization | random_smiles | O=S(c1c(c(c2c(N)cc(cc2c1)S(=O)(=O)[O-])[O-])N=Nc1c(cc(-c2ccc(c(c2)C)N=Nc2c([O-])c3c(N)cc(cc3cc2S(=O)(=O)O)S(=O)([O-])=O)cc1)C)(O)=O | can_smiles | 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-] | Standardize this (make it canonical): {input_rep} |
N[C@@H](C(=O)O)c1ccc(O)cc1 | InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1 | LJCWONGJFPCTTL-SSDOTTSWSA-N | (2R)-2-amino-2-(4-hydroxyphenyl)acetic acid | Please convert N[C@@H]C=O)O))ccccO)cc6: from DeepSMILES to SMILES. Just provide the SMILES without any explanation. | N[C@@H](C(=O)O)c1ccc(O)cc1 | can_reps_translation:can_deepsmiles->can_smiles | can_reps_translation | can_deepsmiles | N[C@@H]C=O)O))ccccO)cc6 | can_smiles | N[C@@H](C(=O)O)c1ccc(O)cc1 | Please convert {input_rep}: from {input_rep_type} to {output_rep_type}. |
CC(C)CCC[C@@H](C)CCCOS(=O)(=O)[O-] | InChI=1S/C11H24O4S/c1-10(2)6-4-7-11(3)8-5-9-15-16(12,13)14/h10-11H,4-9H2,1-3H3,(H,12,13,14)/p-1/t11-/m1/s1 | FCHHMBXKFHPMFQ-LLVKDONJSA-M | [(4R)-4,8-dimethylnonyl] sulfate | This SELFIES [C][Branch2][Ring1][Ring1][C][C][C@H1][Branch1][=N][C][C][C][O][S][=Branch1][C][=O][Branch1][C][O-1][=O][C][C][Branch1][C][C][C] may not be canonical. Normalize it and output as InChI. Output only the InChI representation, nothing else. | InChI=1S/C11H24O4S/c1-10(2)6-4-7-11(3)8-5-9-15-16(12,13)14/h10-11H,4-9H2,1-3H3,(H,12,13,14)/p-1/t11-/m1/s1 | cross_rep_normalization:random_selfies->inchi | cross_rep_normalization | random_selfies | [C][Branch2][Ring1][Ring1][C][C][C@H1][Branch1][=N][C][C][C][O][S][=Branch1][C][=O][Branch1][C][O-1][=O][C][C][Branch1][C][C][C] | inchi | InChI=1S/C11H24O4S/c1-10(2)6-4-7-11(3)8-5-9-15-16(12,13)14/h10-11H,4-9H2,1-3H3,(H,12,13,14)/p-1/t11-/m1/s1 | This {input_rep_type} {input_rep} may not be canonical. Normalize it and output as {output_rep_type}. |
NCC(O)=NC1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7?/m1/s1 | OBQMLSFOUZUIOB-HJZCUYRDSA-N | [(2R,3S,4R)-5-[(2-aminoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate | I have a non-standard SELFIES [C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][Branch2][N][=C][Branch1][C][O][C][N][O][C@@H1][Ring1][N][C][O][P][Branch1][C][O][=Branch1][C][=O][O], please convert to canonical InChI. Return only the InChI representation. | InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7?/m1/s1 | cross_rep_normalization:random_selfies->inchi | cross_rep_normalization | random_selfies | [C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][Branch2][N][=C][Branch1][C][O][C][N][O][C@@H1][Ring1][N][C][O][P][Branch1][C][O][=Branch1][C][=O][O] | inchi | InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7?/m1/s1 | I have a non-standard {input_rep_type} {input_rep}, please convert to canonical {output_rep_type}. |
CC(C)C(=O)CC(=O)[O-] | InChI=1S/C6H10O3/c1-4(2)5(7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1 | ZXLSKTZECNUVIS-UHFFFAOYSA-M | 4-methyl-3-oxopentanoate | I have a non-standard SELFIES [C][=Branch1][C][=O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C], please convert to canonical SMILES. Please output the SMILES representation only. Do not output anything else. | CC(C)C(=O)CC(=O)[O-] | cross_rep_normalization:random_selfies->can_smiles | cross_rep_normalization | random_selfies | [C][=Branch1][C][=O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C] | can_smiles | CC(C)C(=O)CC(=O)[O-] | I have a non-standard {input_rep_type} {input_rep}, please convert to canonical {output_rep_type}. |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,2... | PZCFFCOJNXGTIM-XPWFQUROSA-N | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate | I have a non-standard SELFIES [C][=C][Branch2][Branch2][S][N][=C][N][=C][Ring1][=Branch1][N][Branch2][#Branch1][P][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][=Branch1][S][C][O][P][Branch1][C][O][Branch2][=Branch1][=Branch1][O][P][Branch1][C][O][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][C][O]... | Ncncncc6ncn5[C@@H]O[C@H]COP=O)O)OP=O)O)OP=O)O)OP=O)O)OP=O)O)OP=O)O)OC[C@H]O[C@@H]ncnccN)ncnc69)))))))))[C@H]O)[C@@H]5O)))))))))))))))))))))[C@@H]O)[C@H]5O | cross_rep_normalization:random_selfies->can_deepsmiles | cross_rep_normalization | random_selfies | [C][=C][Branch2][Branch2][S][N][=C][N][=C][Ring1][=Branch1][N][Branch2][#Branch1][P][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][=Branch1][S][C][O][P][Branch1][C][O][Branch2][=Branch1][=Branch1][O][P][Branch1][C][O][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][Branch1][C][O][=Branch1... | can_deepsmiles | Ncncncc6ncn5[C@@H]O[C@H]COP=O)O)OP=O)O)OP=O)O)OP=O)O)OP=O)O)OP=O)O)OC[C@H]O[C@@H]ncnccN)ncnc69)))))))))[C@H]O)[C@@H]5O)))))))))))))))))))))[C@@H]O)[C@H]5O | I have a non-standard {input_rep_type} {input_rep}, please convert to canonical {output_rep_type}. |
CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C | InChI=1S/C47H93NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-40(51)46(56)48-38(36-57-47-45(55)44(54)43(53)41(35-49)58-47)42(52)39(50)33-30-27-24-22-21-23-26-29-32-37(2)3/h37-45,47,49-55H,4-36H2,1-3H3,(H,48,56)/t38-,39+,40?,41+,42-,43+,44-,45+,47+/m0/s1 | XATOAUGQRUVQKV-CHIUOPMQSA-N | N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetracosanamide | This DeepSMILES OCC=N[C@@H]CO[C@@H]O[C@H]CO))[C@@H]O)[C@@H][C@H]6O))O))))))))[C@H]O)[C@H]O)CCCCCCCCCCCC)C))))))))))))))))O))CCCCCCCCCCCCCCCCCCCCCC may not be canonical. Normalize it and output as SELFIES. Return only the SELFIES representation. | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][C][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@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C... | cross_rep_normalization:random_deepsmiles->can_selfies | cross_rep_normalization | random_deepsmiles | OCC=N[C@@H]CO[C@@H]O[C@H]CO))[C@@H]O)[C@@H][C@H]6O))O))))))))[C@H]O)[C@H]O)CCCCCCCCCCCC)C))))))))))))))))O))CCCCCCCCCCCCCCCCCCCCCC | can_selfies | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][C][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@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C... | This {input_rep_type} {input_rep} may not be canonical. Normalize it and output as {output_rep_type}. |
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 | SMILES: C(CN(CCCCC(=O)O)Cc1ccc(C(=O)O)cc1)c1ccccc1OCc1ccc(CCc2ccccc2)cc1. Turn this into standardized SELFIES. Just provide the SELFIES without any explanation. | [O][=C][Branch1][C][O][C][C][C][C][N][Branch2][Ring1][P][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2] | cross_rep_normalization:random_smiles->can_selfies | cross_rep_normalization | random_smiles | C(CN(CCCCC(=O)O)Cc1ccc(C(=O)O)cc1)c1ccccc1OCc1ccc(CCc2ccccc2)cc1 | can_selfies | [O][=C][Branch1][C][O][C][C][C][C][N][Branch2][Ring1][P][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2] | {input_rep_type}: {input_rep}. Turn this into standardized {output_rep_type}. |
COc1ccc(CC(O)C(=O)c2ccc(OC)cc2O)cc1 | InChI=1S/C17H18O5/c1-21-12-5-3-11(4-6-12)9-16(19)17(20)14-8-7-13(22-2)10-15(14)18/h3-8,10,16,18-19H,9H2,1-2H3 | PPOABILDHKLUET-UHFFFAOYSA-N | 2-hydroxy-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one | Given [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][Ring2]: (in SELFIES), give me the DeepSMILES. Output only the DeepSMILES representation, nothing else. | COccccCCO)C=O)ccccOC))cc6O))))))))))cc6 | can_reps_translation:can_selfies->can_deepsmiles | can_reps_translation | can_selfies | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][Ring2] | can_deepsmiles | COccccCCO)C=O)ccccOC))cc6O))))))))))cc6 | Given {input_rep}: (in {input_rep_type}), give me the {output_rep_type}. |
C[N+](C)(C)CC(=O)[O-].O | InChI=1S/C5H11NO2.H2O/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H2 | NJZRLXNBGZBREL-UHFFFAOYSA-N | 2-(trimethylazaniumyl)acetate;hydrate | Please convert C[N+]C)C)CC=O)[O-].O: from DeepSMILES to InChI. Just provide the InChI without any explanation. | InChI=1S/C5H11NO2.H2O/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H2 | can_reps_translation:can_deepsmiles->inchi | can_reps_translation | can_deepsmiles | C[N+]C)C)CC=O)[O-].O | inchi | InChI=1S/C5H11NO2.H2O/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H2 | Please convert {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 | The IUPAC name is 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. What is its InChI? Give me only the InChI, no additional text. | 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 | iupac_understanding:iupac->inchi | iupac_understanding | iupac | 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 | inchi | 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 | The IUPAC name is {input_rep}. What is its {output_rep_type}? |
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 | The SELFIES [C][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@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C] — express this a... | CCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C | can_reps_translation:can_selfies->can_smiles | can_reps_translation | can_selfies | [C][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@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C] | can_smiles | CCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C | The {input_rep_type} {input_rep} — express this as {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... | Here is a randomized SELFIES: [C@@H1][Branch2][N][S][O][C@@H1][Branch2][#Branch1][#C][O][C@@H1][C@@H1][Branch2][=Branch1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch2][Branch1][=C][O][C@H1][Branch1][Branch1][C@H1][Ring1][#Branch1][O][O][C@H1][C@@H1][Branch2][Ring2][#C][C@@H1][Branch1][#Branch1][N][=C][Branch1]... | [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... | intra_rep_normalization:random_selfies->can_selfies | intra_rep_normalization | random_selfies | [C@@H1][Branch2][N][S][O][C@@H1][Branch2][#Branch1][#C][O][C@@H1][C@@H1][Branch2][=Branch1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch2][Branch1][=C][O][C@H1][Branch1][Branch1][C@H1][Ring1][#Branch1][O][O][C@H1][C@@H1][Branch2][Ring2][#C][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][O][C][C@H1][Branch2][Ring1... | 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... | Here is a randomized {input_rep_type}: {input_rep}. Give me the canonical one. |
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 | From this messy SELFIES [C][Branch1][#Branch1][C][C][Branch1][C][O][=O][C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][C][O][C][/C][=C][\C][C][C][C][C][O], derive the clean SMILES. Please output the SMILES representation only. Do not output anything else. | O=C(O)CCC/C=C\C/C=C\C=C\C(O)C/C=C\CCCCCO | cross_rep_normalization:random_selfies->can_smiles | cross_rep_normalization | random_selfies | [C][Branch1][#Branch1][C][C][Branch1][C][O][=O][C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][C][O][C][/C][=C][\C][C][C][C][C][O] | can_smiles | O=C(O)CCC/C=C\C/C=C\C=C\C(O)C/C=C\CCCCCO | From this messy {input_rep_type} {input_rep}, derive the clean {output_rep_type}. |
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN=C(O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC | InChI=1S/C57H108NO9P/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(60)64-52-54(67-57(61)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)53-66-68(62,63)65-51-50-58-55(59)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h25-28,54H,4-24,29-53H2,1-3H3,(H,58,59)(H,62,63)/b27-25-,28-26-/t54-/m1/s1 | RSIZIZJZWMQYBR-MCBYAYSZSA-N | [(2R)-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate | I have a molecule in SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN=C(O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC. What does it look like in SELFIES? Give me only the SELFIES, no additional text. | [C][C][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][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C] | can_reps_translation:can_smiles->can_selfies | can_reps_translation | can_smiles | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN=C(O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC | can_selfies | [C][C][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][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C] | I have a molecule in {input_rep_type}: {input_rep}. What does it look like in {output_rep_type}? |
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 | 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" ... | 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 | 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(=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 | Read this CML and output the {output_rep_type}: {input_rep} |
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]1O | InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,4... | WADQQVAMGZIDFQ-NOHJVBJWSA-L | [oxido-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl] [(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] phosphate | What SMILES corresponds to the compound named [oxido-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl] [(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] phosphate? Output only the SMILES representatio... | 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]1O | iupac_understanding:iupac->can_smiles | iupac_understanding | iupac | [oxido-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl] [(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] phosphate | can_smiles | 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]1O | What {output_rep_type} corresponds to the compound named {input_rep}? |
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