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text string | source string |
|---|---|
Compound: C15H22N4O
SMILES: Cc1cncc(N2CCCN(C(=O)C3CCC3)CC2)n1
SELFIES: [C][C][=C][N][=C][C][Branch2][Ring1][=Branch1][N][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][=N][=N][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H22N4O/c1-12-10-16-11-14(17-12)18-6-3-7-19(9-8-18)15(20)13-4-2-5-13/... | molecule_doc |
### Question:
What is the IUPAC name of Cc1cncc(N2CCCN(C(=O)C3CCC3)CC2)n1?
### Response:
cyclobutyl-[4-(6-methylpyrazin-2-yl)-1,4-diazepan-1-yl]methanone | name_conversion |
### Question:
Write the canonical SMILES for cyclobutyl-[4-(6-methylpyrazin-2-yl)-1,4-diazepan-1-yl]methanone.
### Response:
Cc1cncc(N2CCCN(C(=O)C3CCC3)CC2)n1 | name_conversion |
### Question:
What is the IUPAC name for this InChI?
InChI=1S/C15H22N4O/c1-12-10-16-11-14(17-12)18-6-3-7-19(9-8-18)15(20)13-4-2-5-13/h10-11,13H,2-9H2,1H3
### Response:
cyclobutyl-[4-(6-methylpyrazin-2-yl)-1,4-diazepan-1-yl]methanone | name_conversion |
### Question:
What molecular formula corresponds to cyclobutyl-[4-(6-methylpyrazin-2-yl)-1,4-diazepan-1-yl]methanone?
### Response:
C15H22N4O | name_conversion |
### Question:
Convert this SELFIES to a canonical SMILES:
[C][C][=C][N][=C][C][Branch2][Ring1][=Branch1][N][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][=N][=N][Ring2][Ring1][Ring1]
### Response:
Cc1cncc(N2CCCN(C(=O)C3CCC3)CC2)n1 | name_conversion |
### Question:
Convert this SMILES to SELFIES:
Cc1cncc(N2CCCN(C(=O)C3CCC3)CC2)n1
### Response:
[C][C][=C][N][=C][C][Branch2][Ring1][=Branch1][N][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][=N][=N][Ring2][Ring1][Ring1] | name_conversion |
Compound: C16H25NO6
SMILES: COC(=O)/C=C/C(=O)C(C)(C)OC(=O)CCC(N)C(=O)C(C)C
SELFIES: [C][O][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C]
InChI: InChI=1S/C16H25NO6/c1-10(2)15(21)11(17)6-8-14(20)23-... | molecule_doc |
### Question:
What is the IUPAC name of COC(=O)/C=C/C(=O)C(C)(C)OC(=O)CCC(N)C(=O)C(C)C?
### Response:
[(E)-6-methoxy-2-methyl-3,6-dioxohex-4-en-2-yl] 4-amino-6-methyl-5-oxoheptanoate | name_conversion |
### Question:
Write the canonical SMILES for [(E)-6-methoxy-2-methyl-3,6-dioxohex-4-en-2-yl] 4-amino-6-methyl-5-oxoheptanoate.
### Response:
COC(=O)/C=C/C(=O)C(C)(C)OC(=O)CCC(N)C(=O)C(C)C | name_conversion |
### Question:
What is the IUPAC name for this InChI?
InChI=1S/C16H25NO6/c1-10(2)15(21)11(17)6-8-14(20)23-16(3,4)12(18)7-9-13(19)22-5/h7,9-11H,6,8,17H2,1-5H3/b9-7+
### Response:
[(E)-6-methoxy-2-methyl-3,6-dioxohex-4-en-2-yl] 4-amino-6-methyl-5-oxoheptanoate | name_conversion |
### Question:
What molecular formula corresponds to [(E)-6-methoxy-2-methyl-3,6-dioxohex-4-en-2-yl] 4-amino-6-methyl-5-oxoheptanoate?
### Response:
C16H25NO6 | name_conversion |
### Question:
Convert this SELFIES to a canonical SMILES:
[C][O][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C]
### Response:
COC(=O)/C=C/C(=O)C(C)(C)OC(=O)CCC(N)C(=O)C(C)C | name_conversion |
### Question:
Convert this SMILES to SELFIES:
COC(=O)/C=C/C(=O)C(C)(C)OC(=O)CCC(N)C(=O)C(C)C
### Response:
[C][O][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C] | name_conversion |
Compound: C17H35O3Ti-
SMILES: CCC[c-]1cccc1
SELFIES: [C][C][Branch1][C][C][O].[C][C][Branch1][C][C][O].[C][C][Branch1][C][C][O].[C][C][C][C-1][C][=C][C][=C][Ring1][Branch1].[Ti]
InChI: InChI=1S/C8H11.3C3H8O.Ti/c1-2-5-8-6-3-4-7-8;3*1-3(2)4;/h3-4,6-7H,2,5H2,1H3;3*3-4H,1-2H3;/q-1;;;;
Formula: C17H35O3Ti-
IUPAC: tris(propa... | molecule_doc |
### Question:
How many rings does CCC[c-]1cccc1 contain?
### Response:
1 | cleanmol |
### Question:
Is CCC[c-]1cc a valid canonical SMILES?
### Response:
No | cleanmol |
### Question:
How many heavy atoms does CCC[c-]1cccc1 have?
### Response:
21 | cleanmol |
### Question:
How many nitrogen atoms does CCC[c-]1cccc1 contain?
### Response:
0 | cleanmol |
### Question:
How many aromatic rings does CCC[c-]1cccc1 have?
### Response:
1 | cleanmol |
### Question:
How many H-bond donors and acceptors does CCC[c-]1cccc1 have?
### Response:
0 donors, 0 acceptors | cleanmol |
### Question:
How many stereocenters does CCC[c-]1cccc1 contain?
### Response:
0 | cleanmol |
### Question:
What is the IUPAC name of CCC[c-]1cccc1?
### Response:
tris(propan-2-ol);5-propylcyclopenta-1,3-diene;titanium | name_conversion |
### Question:
Write the canonical SMILES for tris(propan-2-ol);5-propylcyclopenta-1,3-diene;titanium.
### Response:
CCC[c-]1cccc1 | name_conversion |
### Question:
What is the IUPAC name for this InChI?
InChI=1S/C8H11.3C3H8O.Ti/c1-2-5-8-6-3-4-7-8;3*1-3(2)4;/h3-4,6-7H,2,5H2,1H3;3*3-4H,1-2H3;/q-1;;;;
### Response:
tris(propan-2-ol);5-propylcyclopenta-1,3-diene;titanium | name_conversion |
### Question:
What molecular formula corresponds to tris(propan-2-ol);5-propylcyclopenta-1,3-diene;titanium?
### Response:
C17H35O3Ti- | name_conversion |
### Question:
Convert this SELFIES to a canonical SMILES:
[C][C][Branch1][C][C][O].[C][C][Branch1][C][C][O].[C][C][Branch1][C][C][O].[C][C][C][C-1][C][=C][C][=C][Ring1][Branch1].[Ti]
### Response:
CCC[c-]1cccc1 | name_conversion |
### Question:
Convert this SMILES to SELFIES:
CCC[c-]1cccc1
### Response:
[C][C][Branch1][C][C][O].[C][C][Branch1][C][C][O].[C][C][Branch1][C][C][O].[C][C][C][C-1][C][=C][C][=C][Ring1][Branch1].[Ti] | name_conversion |
Compound: C25H24FN5OS
SMILES: O=C(CSc1ccc2nnc(-c3ccc(F)cc3)n2n1)N1CCC(Cc2ccccc2)CC1
SELFIES: [O][=C][Branch2][Ring1][=N][C][S][C][C][=C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][N][N][=Ring1][S][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C]... | molecule_doc |
### Question:
What is the IUPAC name of O=C(CSc1ccc2nnc(-c3ccc(F)cc3)n2n1)N1CCC(Cc2ccccc2)CC1?
### Response:
1-(4-benzylpiperidin-1-yl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone | name_conversion |
### Question:
Write the canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone.
### Response:
O=C(CSc1ccc2nnc(-c3ccc(F)cc3)n2n1)N1CCC(Cc2ccccc2)CC1 | name_conversion |
### Question:
What is the IUPAC name for this InChI?
InChI=1S/C25H24FN5OS/c26-21-8-6-20(7-9-21)25-28-27-22-10-11-23(29-31(22)25)33-17-24(32)30-14-12-19(13-15-30)16-18-4-2-1-3-5-18/h1-11,19H,12-17H2
### Response:
1-(4-benzylpiperidin-1-yl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone | name_conversion |
### Question:
What molecular formula corresponds to 1-(4-benzylpiperidin-1-yl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone?
### Response:
C25H24FN5OS | name_conversion |
### Question:
Convert this SELFIES to a canonical SMILES:
[O][=C][Branch2][Ring1][=N][C][S][C][C][=C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][N][N][=Ring1][S][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]
### Response:
O=C(CSc1c... | name_conversion |
### Question:
Convert this SMILES to SELFIES:
O=C(CSc1ccc2nnc(-c3ccc(F)cc3)n2n1)N1CCC(Cc2ccccc2)CC1
### Response:
[O][=C][Branch2][Ring1][=N][C][S][C][C][=C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][N][N][=Ring1][S][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][R... | name_conversion |
Compound: C15H22N2O3
SMILES: Cc1cc(N)ccc1NC(=O)C(C)OC1CCOCC1
SELFIES: [C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][C][O][C][C][Ring1][=Branch1]
InChI: InChI=1S/C15H22N2O3/c1-10-9-12(16)3-4-14(10)17-15(18)11(2)20-13-5-7-19-8-6-13/h3-4,9,11,13H,5-8,16H2,1-2H3,... | molecule_doc |
### Question:
What is the IUPAC name of Cc1cc(N)ccc1NC(=O)C(C)OC1CCOCC1?
### Response:
N-(4-amino-2-methylphenyl)-2-(oxan-4-yloxy)propanamide | name_conversion |
### Question:
Write the canonical SMILES for N-(4-amino-2-methylphenyl)-2-(oxan-4-yloxy)propanamide.
### Response:
Cc1cc(N)ccc1NC(=O)C(C)OC1CCOCC1 | name_conversion |
### Question:
What is the IUPAC name for this InChI?
InChI=1S/C15H22N2O3/c1-10-9-12(16)3-4-14(10)17-15(18)11(2)20-13-5-7-19-8-6-13/h3-4,9,11,13H,5-8,16H2,1-2H3,(H,17,18)
### Response:
N-(4-amino-2-methylphenyl)-2-(oxan-4-yloxy)propanamide | name_conversion |
### Question:
What molecular formula corresponds to N-(4-amino-2-methylphenyl)-2-(oxan-4-yloxy)propanamide?
### Response:
C15H22N2O3 | name_conversion |
### Question:
Convert this SELFIES to a canonical SMILES:
[C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][C][O][C][C][Ring1][=Branch1]
### Response:
Cc1cc(N)ccc1NC(=O)C(C)OC1CCOCC1 | name_conversion |
### Question:
Convert this SMILES to SELFIES:
Cc1cc(N)ccc1NC(=O)C(C)OC1CCOCC1
### Response:
[C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][C][O][C][C][Ring1][=Branch1] | name_conversion |
Compound: C7H8K+
SMILES: Cc1ccccc1
SELFIES: [C][C][=C][C][=C][C][=C][Ring1][=Branch1].[K+1]
InChI: InChI=1S/C7H8.K/c1-7-5-3-2-4-6-7;/h2-6H,1H3;/q;+1
Formula: C7H8K+
IUPAC: potassium toluene
| molecule_doc |
### Question:
What is the IUPAC name of Cc1ccccc1?
### Response:
potassium toluene | name_conversion |
### Question:
Write the canonical SMILES for potassium toluene.
### Response:
Cc1ccccc1 | name_conversion |
### Question:
What is the IUPAC name for this InChI?
InChI=1S/C7H8.K/c1-7-5-3-2-4-6-7;/h2-6H,1H3;/q;+1
### Response:
potassium toluene | name_conversion |
### Question:
What molecular formula corresponds to potassium toluene?
### Response:
C7H8K+ | name_conversion |
### Question:
Convert this SELFIES to a canonical SMILES:
[C][C][=C][C][=C][C][=C][Ring1][=Branch1].[K+1]
### Response:
Cc1ccccc1 | name_conversion |
### Question:
Convert this SMILES to SELFIES:
Cc1ccccc1
### Response:
[C][C][=C][C][=C][C][=C][Ring1][=Branch1].[K+1] | name_conversion |
Compound: C20H32O3
SMILES: CC(=O)OC1C/C=C\CC(O)CC2C(C)=CCC(C(C)C)C2C1
SELFIES: [C][C][=Branch1][C][=O][O][C][C][/C][=C][\C][C][Branch1][C][O][C][C][C][Branch1][C][C][=C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][#Branch2][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C20H32O3/c1-13(2)18-10-9-14(3)19-11-16(22)7-... | molecule_doc |
### Question:
How many rings does CC(=O)OC1C/C=C\CC(O)CC2C(C)=CCC(C(C)C)C2C1 contain?
### Response:
2 | cleanmol |
### Question:
Is CC(=O)OC1C/C=C\CC(O)CC2C(C)=CCC(C(C)C)C2C1 a valid canonical SMILES?
### Response:
Yes | cleanmol |
### Question:
How many heavy atoms does CC(=O)OC1C/C=C\CC(O)CC2C(C)=CCC(C(C)C)C2C1 have?
### Response:
23 | cleanmol |
### Question:
How many nitrogen atoms does CC(=O)OC1C/C=C\CC(O)CC2C(C)=CCC(C(C)C)C2C1 contain?
### Response:
0 | cleanmol |
### Question:
How many aromatic rings does CC(=O)OC1C/C=C\CC(O)CC2C(C)=CCC(C(C)C)C2C1 have?
### Response:
0 | cleanmol |
### Question:
How many H-bond donors and acceptors does CC(=O)OC1C/C=C\CC(O)CC2C(C)=CCC(C(C)C)C2C1 have?
### Response:
0 donors, 3 acceptors | cleanmol |
### Question:
How many stereocenters does CC(=O)OC1C/C=C\CC(O)CC2C(C)=CCC(C(C)C)C2C1 contain?
### Response:
0 | cleanmol |
### Question:
What is the E/Z geometry of the double bond in CC(=O)OC1C/C=C\CC(O)CC2C(C)=CCC(C(C)C)C2C1?
### Response:
E | cleanmol |
### Question:
What is the IUPAC name of CC(=O)OC1C/C=C\CC(O)CC2C(C)=CCC(C(C)C)C2C1?
### Response:
[(8Z)-11-hydroxy-1-methyl-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] acetate | name_conversion |
### Question:
Write the canonical SMILES for [(8Z)-11-hydroxy-1-methyl-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] acetate.
### Response:
CC(=O)OC1C/C=C\CC(O)CC2C(C)=CCC(C(C)C)C2C1 | name_conversion |
### Question:
What is the IUPAC name for this InChI?
InChI=1S/C20H32O3/c1-13(2)18-10-9-14(3)19-11-16(22)7-5-6-8-17(12-20(18)19)23-15(4)21/h5-6,9,13,16-20,22H,7-8,10-12H2,1-4H3/b6-5-
### Response:
[(8Z)-11-hydroxy-1-methyl-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] acetate | name_conversion |
### Question:
What molecular formula corresponds to [(8Z)-11-hydroxy-1-methyl-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] acetate?
### Response:
C20H32O3 | name_conversion |
### Question:
Convert this SELFIES to a canonical SMILES:
[C][C][=Branch1][C][=O][O][C][C][/C][=C][\C][C][Branch1][C][O][C][C][C][Branch1][C][C][=C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][#Branch2][C][Ring2][Ring1][Ring1]
### Response:
CC(=O)OC1C/C=C\CC(O)CC2C(C)=CCC(C(C)C)C2C1 | name_conversion |
### Question:
Convert this SMILES to SELFIES:
CC(=O)OC1C/C=C\CC(O)CC2C(C)=CCC(C(C)C)C2C1
### Response:
[C][C][=Branch1][C][=O][O][C][C][/C][=C][\C][C][Branch1][C][O][C][C][C][Branch1][C][C][=C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][#Branch2][C][Ring2][Ring1][Ring1] | name_conversion |
Compound: C20H21NO7
SMILES: COc1cc2c(c3c1OCO3)-c1c(cc(OC)c3c1OCO3)CN(CCO)C2
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][=C][Branch1][S][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][O][Ring1][Branch1][C][N][Branch1][Ring2][C][C][O][C][Ring2][Ring1][Br... | molecule_doc |
### Question:
What is the IUPAC name of COc1cc2c(c3c1OCO3)-c1c(cc(OC)c3c1OCO3)CN(CCO)C2?
### Response:
2-(8,16-dimethoxy-4,6,18,20-tetraoxa-12-azapentacyclo[12.7.0.02,10.03,7.017,21]henicosa-1(21),2,7,9,14,16-hexaen-12-yl)ethanol | name_conversion |
### Question:
Write the canonical SMILES for 2-(8,16-dimethoxy-4,6,18,20-tetraoxa-12-azapentacyclo[12.7.0.02,10.03,7.017,21]henicosa-1(21),2,7,9,14,16-hexaen-12-yl)ethanol.
### Response:
COc1cc2c(c3c1OCO3)-c1c(cc(OC)c3c1OCO3)CN(CCO)C2 | name_conversion |
### Question:
What is the IUPAC name for this InChI?
InChI=1S/C20H21NO7/c1-23-13-5-11-7-21(3-4-22)8-12-6-14(24-2)18-20(28-10-26-18)16(12)15(11)19-17(13)25-9-27-19/h5-6,22H,3-4,7-10H2,1-2H3
### Response:
2-(8,16-dimethoxy-4,6,18,20-tetraoxa-12-azapentacyclo[12.7.0.02,10.03,7.017,21]henicosa-1(21),2,7,9,14,16-hexaen-12-y... | name_conversion |
### Question:
What molecular formula corresponds to 2-(8,16-dimethoxy-4,6,18,20-tetraoxa-12-azapentacyclo[12.7.0.02,10.03,7.017,21]henicosa-1(21),2,7,9,14,16-hexaen-12-yl)ethanol?
### Response:
C20H21NO7 | name_conversion |
### Question:
Convert this SELFIES to a canonical SMILES:
[C][O][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][=C][Branch1][S][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][O][Ring1][Branch1][C][N][Branch1][Ring2][C][C][O][C][Ring2][Ring1][Branch2]
### Response:
COc1cc... | name_conversion |
### Question:
Convert this SMILES to SELFIES:
COc1cc2c(c3c1OCO3)-c1c(cc(OC)c3c1OCO3)CN(CCO)C2
### Response:
[C][O][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][=C][Branch1][S][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][O][Ring1][Branch1][C][N][Branch1][Ring2][C][C]... | name_conversion |
Compound: C19H20N4S
SMILES: Cc1ccc(CN2CCc3ncnc(-c4cccnc4)c3CC2)s1
SELFIES: [C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][C][C][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][C][Ring1][P][S][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C19H20N4S/c1-14-4-5-16(24-14)12-23-9-6-17-18(7-10... | molecule_doc |
### Question:
What is the IUPAC name of Cc1ccc(CN2CCc3ncnc(-c4cccnc4)c3CC2)s1?
### Response:
7-[(5-methylthiophen-2-yl)methyl]-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine | name_conversion |
### Question:
Write the canonical SMILES for 7-[(5-methylthiophen-2-yl)methyl]-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
### Response:
Cc1ccc(CN2CCc3ncnc(-c4cccnc4)c3CC2)s1 | name_conversion |
### Question:
What is the IUPAC name for this InChI?
InChI=1S/C19H20N4S/c1-14-4-5-16(24-14)12-23-9-6-17-18(7-10-23)21-13-22-19(17)15-3-2-8-20-11-15/h2-5,8,11,13H,6-7,9-10,12H2,1H3
### Response:
7-[(5-methylthiophen-2-yl)methyl]-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine | name_conversion |
### Question:
What molecular formula corresponds to 7-[(5-methylthiophen-2-yl)methyl]-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
### Response:
C19H20N4S | name_conversion |
### Question:
Convert this SELFIES to a canonical SMILES:
[C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][C][C][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][C][Ring1][P][S][Ring2][Ring1][#Branch1]
### Response:
Cc1ccc(CN2CCc3ncnc(-c4cccnc4)c3CC2)s1 | name_conversion |
### Question:
Convert this SMILES to SELFIES:
Cc1ccc(CN2CCc3ncnc(-c4cccnc4)c3CC2)s1
### Response:
[C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][C][C][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][C][Ring1][P][S][Ring2][Ring1][#Branch1] | name_conversion |
Compound: C21H13ClN2O3S2
SMILES: O=C(NN=Cc1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1cccs1
SELFIES: [O][=C][Branch2][Ring1][#C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl][C][=C][C][=C][S][Ring1][Branch1]
InChI: InChI=1S/C21H13ClN2O3S2/... | molecule_doc |
### Question:
What is the IUPAC name of O=C(NN=Cc1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1cccs1?
### Response:
[2-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | name_conversion |
### Question:
Write the canonical SMILES for [2-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.
### Response:
O=C(NN=Cc1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1cccs1 | name_conversion |
### Question:
What is the IUPAC name for this InChI?
InChI=1S/C21H13ClN2O3S2/c22-18-14-7-2-4-9-16(14)29-19(18)21(26)27-15-8-3-1-6-13(15)12-23-24-20(25)17-10-5-11-28-17/h1-12H,(H,24,25)
### Response:
[2-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | name_conversion |
### Question:
What molecular formula corresponds to [2-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
### Response:
C21H13ClN2O3S2 | name_conversion |
### Question:
Convert this SELFIES to a canonical SMILES:
[O][=C][Branch2][Ring1][#C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl][C][=C][C][=C][S][Ring1][Branch1]
### Response:
O=C(NN=Cc1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1cccs1 | name_conversion |
### Question:
Convert this SMILES to SELFIES:
O=C(NN=Cc1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1cccs1
### Response:
[O][=C][Branch2][Ring1][#C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl][C][=C][C][=C][S][Ring1][Branch1] | name_conversion |
Compound: C25H25N5O6
SMILES: O=C(NCc1ccc2c(c1)OCO2)c1cc(-n2cncn2)ccc1NC(=O)C1CCC(C(=O)O)CC1
SELFIES: [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][C][=C][Ring1][O][N][C][=Branch1][C][=O][... | molecule_doc |
### Question:
What is the IUPAC name of O=C(NCc1ccc2c(c1)OCO2)c1cc(-n2cncn2)ccc1NC(=O)C1CCC(C(=O)O)CC1?
### Response:
4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid | name_conversion |
### Question:
Write the canonical SMILES for 4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
### Response:
O=C(NCc1ccc2c(c1)OCO2)c1cc(-n2cncn2)ccc1NC(=O)C1CCC(C(=O)O)CC1 | name_conversion |
### Question:
What is the IUPAC name for this InChI?
InChI=1S/C25H25N5O6/c31-23(16-2-4-17(5-3-16)25(33)34)29-20-7-6-18(30-13-26-12-28-30)10-19(20)24(32)27-11-15-1-8-21-22(9-15)36-14-35-21/h1,6-10,12-13,16-17H,2-5,11,14H2,(H,27,32)(H,29,31)(H,33,34)
### Response:
4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-(1,2,4-tria... | name_conversion |
### Question:
What molecular formula corresponds to 4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
### Response:
C25H25N5O6 | name_conversion |
### Question:
Convert this SELFIES to a canonical SMILES:
[O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch1][C][=Branch1]... | name_conversion |
### Question:
Convert this SMILES to SELFIES:
O=C(NCc1ccc2c(c1)OCO2)c1cc(-n2cncn2)ccc1NC(=O)C1CCC(C(=O)O)CC1
### Response:
[O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][C][=C][Ring1][O][N... | name_conversion |
Compound: C20H22FN5O2S
SMILES: Cc1cc(C(=O)CSc2nnnn2-c2ccccc2F)c(C)n1CC1CCCO1
SELFIES: [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Branch1][C][C][N][Ring2][Ring1][=Branch1][C][C][C][C][C][O][Ring1][Branch1]
InChI: InChI=1... | molecule_doc |
### Question:
What is the IUPAC name of Cc1cc(C(=O)CSc2nnnn2-c2ccccc2F)c(C)n1CC1CCCO1?
### Response:
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylethanone | name_conversion |
### Question:
Write the canonical SMILES for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylethanone.
### Response:
Cc1cc(C(=O)CSc2nnnn2-c2ccccc2F)c(C)n1CC1CCCO1 | name_conversion |
### Question:
What is the IUPAC name for this InChI?
InChI=1S/C20H22FN5O2S/c1-13-10-16(14(2)25(13)11-15-6-5-9-28-15)19(27)12-29-20-22-23-24-26(20)18-8-4-3-7-17(18)21/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3
### Response:
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylethanone | name_conversion |
### Question:
What molecular formula corresponds to 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
### Response:
C20H22FN5O2S | name_conversion |
### Question:
Convert this SELFIES to a canonical SMILES:
[C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Branch1][C][C][N][Ring2][Ring1][=Branch1][C][C][C][C][C][O][Ring1][Branch1]
### Response:
Cc1cc(C(=O)CSc2nnnn2-c2ccccc... | name_conversion |
### Question:
Convert this SMILES to SELFIES:
Cc1cc(C(=O)CSc2nnnn2-c2ccccc2F)c(C)n1CC1CCCO1
### Response:
[C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Branch1][C][C][N][Ring2][Ring1][=Branch1][C][C][C][C][C][O][Ring1][Bra... | name_conversion |
Compound: C14H23ClN2O
SMILES: COc1ccc(CCN(C)CCCCN)cc1Cl
SELFIES: [C][O][C][=C][C][=C][Branch1][N][C][C][N][Branch1][C][C][C][C][C][C][N][C][=C][Ring1][#C][Cl]
InChI: InChI=1S/C14H23ClN2O/c1-17(9-4-3-8-16)10-7-12-5-6-14(18-2)13(15)11-12/h5-6,11H,3-4,7-10,16H2,1-2H3
Formula: C14H23ClN2O
IUPAC: N'-[2-(3-chloro-4-methoxyph... | molecule_doc |
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