id stringlengths 11 11 | smiles stringlengths 2 142 ⌀ | requested listlengths 0 6 | params unknown | category stringclasses 6
values | prompt stringlengths 1.66k 2.25k | completion stringlengths 215 833 | expect_status stringclasses 3
values | expect_reason stringclasses 7
values | writing stringclasses 3
values | family int64 1 8 | source stringclasses 2
values | source_id stringlengths 0 5 | license stringclasses 1
value | shard stringclasses 1
value | graph dict | mutation stringclasses 10
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-10096847 | O=[N+]([O-])C1OCCC(P(=O)(O)O)C1NC1CC1 | [
"bond_count",
"element_counts",
"atom_at_index",
"formula",
"heavy_atom_count"
] | {
"atom_at_index": {
"k": 14
}
} | compute | REQUEST: Before I weigh this out I want the bond count for the skeleton, a per element breakdown, what element sits at index 14, the molecular formula in Hill order, and the count of non hydrogen atoms.
STRUCTURE:
SMILES: O=[N+]([O-])C1OCCC(P(=O)(O)O)C1NC1CC1
CONVENTIONS: Report the molecular formula in Hill notation... | DERIVATION: Walk 0 O H0 1 N H0 2 O H0 3 C H1 4 O H0 5 C H2 6 C H2 7 C H1 8 P H0 9 O H0 10 O H1 11 O H1 12 C H1 13 N H1 14 C H1 15 C H2 16 C H2. Tally C8 H15 N2 O6 P1. Heavy 17. Closures: digit 1 joins 3 to 12, digit 2 joins 14 to 16. bond_count 18. element_counts from the tally. index 14 is C. formula C8H15N2O6P. heavy... | ok | null | canonical | 5 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096848 | C(C(C)=O)C(OP(=O)(OCC)OC([Si](C)(CC)C)C)CCC | [
"element_counts",
"atom_at_index",
"formula"
] | {
"atom_at_index": {
"k": 19
}
} | compute | REQUEST: Setting up a reaction. I need the element count including hydrogen, which element is at index 19, and the formula I should put on the vial.
STRUCTURE:
SMILES: C(C(C)=O)C(OP(=O)(OCC)OC([Si](C)(CC)C)C)CCC
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then th... | DERIVATION: Walk 0 C H2 1 C H0 2 C H3 3 O H0 4 C H1 5 O H0 6 P H0 7 O H0 8 O H0 9 C H2 10 C H3 11 O H0 12 C H1 13 Si H0 14 C H3 15 C H2 16 C H3 17 C H3 18 C H3 19 C H2 20 C H2 21 C H3. Tally C15 H33 O5 P1 Si1. Heavy 22. No ring closures. element_counts from the tally. index 19 is C. formula C15H33O5PSi.
```json
{"stat... | ok | null | random | 8 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096849 | CC(I)NC(=O)CCc1ccnc2ncc(C3CCCCC3)cc12 | [
"heavy_atom_count",
"formula",
"path_len",
"atom_at_index"
] | {
"atom_at_index": {
"k": 3
},
"path_len": {
"i": 10,
"j": 7
}
} | compute | REQUEST: Quick question about this structure. Can you give me how many heavy atoms it has, its molecular formula, how far apart atoms 10 and 7 are, and what element is at index 3?
STRUCTURE:
SMILES: CC(I)NC(=O)CCc1ccnc2ncc(C3CCCCC3)cc12
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first,... | DERIVATION: Walk 0 C H3 1 C H1 2 I H0 3 N H1 4 C H0 5 O H0 6 C H2 7 C H2 8 c H0 9 c H1 10 c H1 11 n H0 12 c H0 13 n H0 14 c H1 15 c H0 16 C H1 17 C H2 18 C H2 19 C H2 20 C H2 21 C H2 22 c H1 23 c H0. Tally C19 H24 I1 N3 O1. Heavy 24. Closures: digit 1 joins 16 to 21, digit 2 joins 8 to 23, digit 3 joins 12 to 23. heavy... | ok | null | canonical | 2 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096850 | CC(C)(C)c1nc(C(F)F)c(-c2ccnnc2)nc1CC1CCC1 | [
"formula",
"path_len",
"atom_at_index",
"bond_count"
] | {
"atom_at_index": {
"k": 21
},
"path_len": {
"i": 19,
"j": 10
}
} | compute | REQUEST: For my notebook I need the formula, the bond distance from atom 19 to atom 10, the atom at index 21, and the number of bonds.
STRUCTURE:
SMILES: CC(C)(C)c1nc(C(F)F)c(-c2ccnnc2)nc1CC1CCC1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the remaining elem... | DERIVATION: Walk 0 C H3 1 C H0 2 C H3 3 C H3 4 c H0 5 n H0 6 c H0 7 C H1 8 F H0 9 F H0 10 c H0 11 c H0 12 c H1 13 c H1 14 n H0 15 n H0 16 c H1 17 n H0 18 c H0 19 C H2 20 C H1 21 C H2 22 C H2 23 C H2. Tally C18 H22 F2 N4. Heavy 24. Closures: digit 1 joins 11 to 16, digit 2 joins 4 to 18, digit 3 joins 20 to 23. formula ... | ok | null | canonical | 3 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096851 | N[C@@H](Cc1nc[nH]c1S)C(=O)O | [
"formula",
"bond_count",
"heavy_atom_count",
"element_counts",
"atom_at_index"
] | {
"atom_at_index": {
"k": 8
}
} | compute | REQUEST: I have a compound here and I need the molecular formula, the bond count, the heavy atom count, the element counts including hydrogen, and which element sits at index 8.
STRUCTURE:
SMILES: N[C@@H](Cc1nc[nH]c1S)C(=O)O
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen se... | DERIVATION: Walk 0 N H2 1 C H1 2 C H2 3 c H0 4 n H0 5 c H1 6 n H1 7 c H0 8 S H1 9 C H0 10 O H0 11 O H1. Tally C6 H9 N3 O2 S1. Heavy 12. Closures: digit 1 joins 3 to 7. formula C6H9N3O2S. bond_count 12. heavy_atom_count 12. element_counts from the tally. index 8 is S.
```json
{"status": "ok", "formula": "C6H9N3O2S", "b... | ok | null | canonical | 1 | wwPDB CCD | A1ASZ | CC0-1.0 | train | null | null |
mp-10096852 | NC(=O)c1cc2c(NC3CCC3)ccnc2cn1 | [
"element_counts",
"heavy_atom_count",
"formula",
"bond_count",
"atom_at_index"
] | {
"atom_at_index": {
"k": 17
}
} | compute | REQUEST: I have a compound here and I need the element counts including hydrogen, the heavy atom count, the molecular formula, the bond count, and which element sits at index 17.
STRUCTURE:
SMILES: NC(=O)c1cc2c(NC3CCC3)ccnc2cn1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen... | DERIVATION: Walk 0 N H2 1 C H0 2 O H0 3 c H0 4 c H1 5 c H0 6 c H0 7 N H1 8 C H1 9 C H2 10 C H2 11 C H2 12 c H1 13 c H1 14 n H0 15 c H0 16 c H1 17 n H0. Tally C13 H14 N4 O1. Heavy 18. Closures: digit 1 joins 8 to 11, digit 2 joins 5 to 15, digit 3 joins 3 to 17. element_counts from the tally. heavy_atom_count 18. formul... | ok | null | canonical | 1 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096853 | CC(C)C(=O)c1c(C(=O)N(C)C)nsc1Br | [
"element_counts",
"bond_count",
"atom_at_index",
"heavy_atom_count"
] | {
"atom_at_index": {
"k": 10
}
} | compute | REQUEST: Setting up a reaction. I need the element count including hydrogen, the total bonds in the structure, which element is at index 10, and the number of non hydrogen atoms.
STRUCTURE:
SMILES: CC(C)C(=O)c1c(C(=O)N(C)C)nsc1Br
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrog... | DERIVATION: Walk 0 C H3 1 C H1 2 C H3 3 C H0 4 O H0 5 c H0 6 c H0 7 C H0 8 O H0 9 N H0 10 C H3 11 C H3 12 n H0 13 s H0 14 c H0 15 Br H0. Tally C10 H13 Br1 N2 O2 S1. Heavy 16. Closures: digit 1 joins 5 to 14. element_counts from the tally. bond_count 16. index 10 is C. heavy_atom_count 16.
```json
{"status": "ok", "ele... | ok | null | canonical | 8 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096854 | C(=O)(C(=O)C(C[N+](=O)[O-])CC(C)C)CC | [
"atom_at_index",
"formula",
"heavy_atom_count"
] | {
"atom_at_index": {
"k": 0
}
} | compute | REQUEST: I have a compound here and I need which element sits at index 0, the molecular formula, and the heavy atom count.
STRUCTURE:
SMILES: C(=O)(C(=O)C(C[N+](=O)[O-])CC(C)C)CC
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the remaining elements alphabetical... | DERIVATION: Walk 0 C H0 1 O H0 2 C H0 3 O H0 4 C H1 5 C H2 6 N H0 7 O H0 8 O H0 9 C H2 10 C H1 11 C H3 12 C H3 13 C H2 14 C H3. Tally C10 H17 N1 O4. Heavy 15. No ring closures. index 0 is C. formula C10H17NO4. heavy_atom_count 15.
```json
{"status": "ok", "atom_at_index": "C", "formula": "C10H17NO4", "heavy_atom_count... | ok | null | random | 1 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096855 | CCC(=O)C(C)N(CC)CCc1nccs1 | [
"bond_count",
"atom_at_index",
"heavy_atom_count",
"path_len",
"formula",
"element_counts"
] | {
"atom_at_index": {
"k": 3
},
"path_len": {
"i": 10,
"j": 8
}
} | compute | REQUEST: Setting up a reaction. I need the total bonds in the structure, which element is at index 3, the number of non hydrogen atoms, how far apart 10 and 8 sit, the formula I should put on the vial, and the element count including hydrogen.
STRUCTURE:
SMILES: CCC(=O)C(C)N(CC)CCc1nccs1
CONVENTIONS: Report the molec... | DERIVATION: Walk 0 C H3 1 C H2 2 C H0 3 O H0 4 C H1 5 C H3 6 N H0 7 C H2 8 C H3 9 C H2 10 C H2 11 c H0 12 n H0 13 c H1 14 c H1 15 s H0. Tally C12 H20 N2 O1 S1. Heavy 16. Closures: digit 1 joins 11 to 15. bond_count 16. index 3 is O. heavy_atom_count 16. path 10 to 8 via 10 9 6 7 8 is 4 bonds. formula C12H20N2OS. elemen... | ok | null | canonical | 8 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096856 | Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1 | [
"bond_count",
"element_counts",
"formula",
"path_len",
"atom_at_index"
] | {
"atom_at_index": {
"k": 15
},
"path_len": {
"i": 17,
"j": 9
}
} | compute | REQUEST: Setting up a reaction. I need the total bonds in the structure, the element count including hydrogen, the formula I should put on the vial, how far apart 17 and 9 sit, and which element is at index 15.
STRUCTURE:
SMILES: Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1
CONVENTIONS: Repor... | DERIVATION: Walk 0 C H3 1 c H0 2 c H1 3 c H0 4 c H0 5 c H1 6 c H1 7 c H0 8 c H0 9 c H1 10 C H2 11 C H2 12 C H1 13 N H0 14 C H2 15 C H0 16 C H2 17 C H2 18 N H0 19 C H0 20 O H0 21 C H2 22 c H0 23 c H1 24 n H0 25 c H1 26 c H0 27 C H3 28 s H0 29 c H0 30 n H0 31 C H2 32 C H2 33 C H2 34 n H0 35 c H1 36 n H0. Tally C29 H32 N6... | ok | null | canonical | 8 | wwPDB CCD | 1KQ | CC0-1.0 | train | null | null |
mp-10096857 | CCc1nc(C)c(N(C)C)nc1[Si](C)(C)C | [
"heavy_atom_count",
"bond_count",
"element_counts",
"atom_at_index",
"formula"
] | {
"atom_at_index": {
"k": 7
}
} | compute | REQUEST: I have a compound here and I need the heavy atom count, the bond count, the element counts including hydrogen, which element sits at index 7, and the molecular formula.
STRUCTURE:
SMILES: CCc1nc(C)c(N(C)C)nc1[Si](C)(C)C
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydroge... | DERIVATION: Walk 0 C H3 1 C H2 2 c H0 3 n H0 4 c H0 5 C H3 6 c H0 7 N H0 8 C H3 9 C H3 10 n H0 11 c H0 12 Si H0 13 C H3 14 C H3 15 C H3. Tally C12 H23 N3 Si1. Heavy 16. Closures: digit 1 joins 2 to 11. heavy_atom_count 16. bond_count 16. element_counts from the tally. index 7 is N. formula C12H23N3Si.
```json
{"status... | ok | null | canonical | 1 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096858 | C[C@H](O)CC(=O)CC(=O)CC(=O)c1ccccc1 | [
"bond_count",
"heavy_atom_count",
"atom_at_index",
"element_counts",
"path_len"
] | {
"atom_at_index": {
"k": 0
},
"path_len": {
"i": 1,
"j": 3
}
} | compute | REQUEST: I have a compound here and I need the bond count, the heavy atom count, which element sits at index 0, the element counts including hydrogen, and the shortest path between atoms 1 and 3.
STRUCTURE:
SMILES: C[C@H](O)CC(=O)CC(=O)CC(=O)c1ccccc1
CONVENTIONS: Report the molecular formula in Hill notation, meaning... | DERIVATION: Walk 0 C H3 1 C H1 2 O H1 3 C H2 4 C H0 5 O H0 6 C H2 7 C H0 8 O H0 9 C H2 10 C H0 11 O H0 12 c H0 13 c H1 14 c H1 15 c H1 16 c H1 17 c H1. Tally C14 H16 O4. Heavy 18. Closures: digit 1 joins 12 to 17. bond_count 18. heavy_atom_count 18. index 0 is C. element_counts from the tally. path 1 to 3 via 1 3 is 1 ... | ok | null | canonical | 1 | wwPDB CCD | HTK | CC0-1.0 | train | null | null |
mp-10096859 | CC[N+](C)(C)c1noc(C)c1CF | [
"heavy_atom_count",
"bond_count",
"path_len"
] | {
"path_len": {
"i": 0,
"j": 12
}
} | compute | REQUEST: I have a compound here and I need the heavy atom count, the bond count, and the shortest path between atoms 0 and 12.
STRUCTURE:
SMILES: CC[N+](C)(C)c1noc(C)c1CF
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the remaining elements alphabetically; if t... | DERIVATION: Walk 0 C H3 1 C H2 2 N H0 3 C H3 4 C H3 5 c H0 6 n H0 7 o H0 8 c H0 9 C H3 10 c H0 11 C H2 12 F H0. Tally C9 H16 F1 N2 O1. Heavy 13. Closures: digit 1 joins 5 to 10. heavy_atom_count 13. bond_count 13. path 0 to 12 via 0 1 2 5 10 11 12 is 6 bonds.
```json
{"status": "ok", "heavy_atom_count": 13, "bond_coun... | ok | null | canonical | 1 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096860 | O=CC1C(C2CCC2)C(CBr)C1P(=O)(O)O | [
"bond_count",
"formula",
"element_counts",
"path_len"
] | {
"path_len": {
"i": 13,
"j": 15
}
} | compute | REQUEST: Before I weigh this out I want the bond count for the skeleton, the molecular formula in Hill order, a per element breakdown, and the steps between atom 13 and atom 15.
STRUCTURE:
SMILES: O=CC1C(C2CCC2)C(CBr)C1P(=O)(O)O
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydroge... | DERIVATION: Walk 0 O H0 1 C H1 2 C H1 3 C H1 4 C H1 5 C H2 6 C H2 7 C H2 8 C H1 9 C H2 10 Br H0 11 C H1 12 P H0 13 O H0 14 O H1 15 O H1. Tally C10 H16 Br1 O4 P1. Heavy 16. Closures: digit 1 joins 4 to 7, digit 2 joins 2 to 11. bond_count 17. formula C10H16BrO4P. element_counts from the tally. path 13 to 15 via 13 12 15... | ok | null | canonical | 5 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096861 | NC(=O)c1cn([C@@H](CO)CCc2cccc3ccccc23)cn1 | [
"path_len",
"bond_count",
"heavy_atom_count",
"formula"
] | {
"path_len": {
"i": 0,
"j": 15
}
} | compute | REQUEST: Before I weigh this out I want the steps between atom 0 and atom 15, the bond count for the skeleton, the count of non hydrogen atoms, and the molecular formula in Hill order.
STRUCTURE:
SMILES: NC(=O)c1cn([C@@H](CO)CCc2cccc3ccccc23)cn1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carb... | DERIVATION: Walk 0 N H2 1 C H0 2 O H0 3 c H0 4 c H1 5 n H0 6 C H1 7 C H2 8 O H1 9 C H2 10 C H2 11 c H0 12 c H1 13 c H1 14 c H1 15 c H0 16 c H1 17 c H1 18 c H1 19 c H1 20 c H0 21 c H1 22 n H0. Tally C18 H19 N3 O2. Heavy 23. Closures: digit 1 joins 11 to 20, digit 2 joins 15 to 20, digit 3 joins 3 to 22. path 0 to 15 via... | ok | null | canonical | 5 | wwPDB CCD | FR3 | CC0-1.0 | train | null | null |
mp-10096862 | c1(F)cccc(F)c1C(c1ccc2nc(c(n2c1)C(=O)c1ccccc1)N)=O | [
"atom_at_index",
"formula",
"bond_count",
"path_len",
"element_counts",
"heavy_atom_count"
] | {
"atom_at_index": {
"k": 0
},
"path_len": {
"i": 25,
"j": 11
}
} | compute | REQUEST: Working up a sample today. Please report which element is at position 0, the empirical composition, the total bonds, the path length between atoms 25 and 11, the counts of each element, and the heavy atom total.
STRUCTURE:
SMILES: c1(F)cccc(F)c1C(c1ccc2nc(c(n2c1)C(=O)c1ccccc1)N)=O
CONVENTIONS: Report the mol... | DERIVATION: Walk 0 c H0 1 F H0 2 c H1 3 c H1 4 c H1 5 c H0 6 F H0 7 c H0 8 C H0 9 c H0 10 c H1 11 c H1 12 c H0 13 n H0 14 c H0 15 c H0 16 n H0 17 c H1 18 C H0 19 O H0 20 c H0 21 c H1 22 c H1 23 c H1 24 c H1 25 c H1 26 N H2 27 O H0. Tally C21 H13 F2 N3 O2. Heavy 28. Closures: digit 1 joins 0 to 7, digit 2 joins 12 to 16... | ok | null | random | 4 | wwPDB CCD | PM1 | CC0-1.0 | train | null | null |
mp-10096863 | Cc1nc2sc3c(c2c(=O)[nH]1)CCC3 | [
"atom_at_index",
"formula",
"element_counts"
] | {
"atom_at_index": {
"k": 4
}
} | compute | REQUEST: I am checking a supplier record and I need the atom at index 4 for the record, the molecular formula as written on a label, and the count of each element on the label.
STRUCTURE:
SMILES: Cc1nc2sc3c(c2c(=O)[nH]1)CCC3
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen se... | DERIVATION: Walk 0 C H3 1 c H0 2 n H0 3 c H0 4 s H0 5 c H0 6 c H0 7 c H0 8 c H0 9 O H0 10 n H1 11 C H2 12 C H2 13 C H2. Tally C10 H10 N2 O1 S1. Heavy 14. Closures: digit 1 joins 3 to 7, digit 2 joins 1 to 10, digit 3 joins 5 to 13. index 4 is S. formula C10H10N2OS. element_counts from the tally.
```json
{"status": "ok... | ok | null | canonical | 7 | wwPDB CCD | FDR | CC0-1.0 | train | null | null |
mp-10096864 | s1c(/C=C/C)cc2c1[C@@H](O)[C@H](O)C[C@@]2(C(O)=O)O | [
"atom_at_index",
"formula",
"heavy_atom_count",
"path_len",
"bond_count"
] | {
"atom_at_index": {
"k": 9
},
"path_len": {
"i": 15,
"j": 5
}
} | compute | REQUEST: Before I weigh this out I want what element sits at index 9, the molecular formula in Hill order, the count of non hydrogen atoms, the steps between atom 15 and atom 5, and the bond count for the skeleton.
STRUCTURE:
SMILES: s1c(/C=C/C)cc2c1[C@@H](O)[C@H](O)C[C@@]2(C(O)=O)O
CONVENTIONS: Report the molecular ... | DERIVATION: Walk 0 s H0 1 c H0 2 C H1 3 C H1 4 C H3 5 c H1 6 c H0 7 c H0 8 C H1 9 O H1 10 C H1 11 O H1 12 C H2 13 C H0 14 C H0 15 O H1 16 O H0 17 O H1. Tally C12 H14 O5 S1. Heavy 18. Closures: digit 1 joins 0 to 7, digit 2 joins 6 to 13. index 9 is O. formula C12H14O5S. heavy_atom_count 18. path 15 to 5 via 15 14 13 6 ... | ok | null | random | 5 | wwPDB CCD | XD9 | CC0-1.0 | train | null | null |
mp-10096865 | CCOCC[Si](C)(C)C | [
"atom_at_index",
"element_counts",
"path_len"
] | {
"atom_at_index": {
"k": 2
},
"path_len": {
"i": 6,
"j": 5
}
} | compute | REQUEST: For my notebook I need the atom at index 2, how many of each element there are, and the bond distance from atom 6 to atom 5.
STRUCTURE:
SMILES: CCOCC[Si](C)(C)C
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the remaining elements alphabetically; if th... | DERIVATION: Walk 0 C H3 1 C H2 2 O H0 3 C H2 4 C H2 5 Si H0 6 C H3 7 C H3 8 C H3. Tally C7 H18 O1 Si1. Heavy 9. No ring closures. index 2 is O. element_counts from the tally. path 6 to 5 via 6 5 is 1 bonds.
```json
{"status": "ok", "atom_at_index": "O", "element_counts": {"C": 7, "H": 18, "O": 1, "Si": 1}, "path_len":... | ok | null | canonical | 3 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096866 | C1C(CCC(C)(CC(C)(CC(O)=O)C)N2CCCC2)CC1 | [
"bond_count",
"atom_at_index",
"heavy_atom_count"
] | {
"atom_at_index": {
"k": 0
}
} | compute | REQUEST: Working up a sample today. Please report the total bonds, which element is at position 0, and the heavy atom total.
STRUCTURE:
SMILES: C1C(CCC(C)(CC(C)(CC(O)=O)C)N2CCCC2)CC1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the remaining elements alphabet... | DERIVATION: Walk 0 C H2 1 C H1 2 C H2 3 C H2 4 C H0 5 C H3 6 C H2 7 C H0 8 C H3 9 C H2 10 C H0 11 O H1 12 O H0 13 C H3 14 N H0 15 C H2 16 C H2 17 C H2 18 C H2 19 C H2 20 C H2. Tally C18 H33 N1 O2. Heavy 21. Closures: digit 1 joins 14 to 18, digit 2 joins 0 to 20. bond_count 22. index 0 is C. heavy_atom_count 21.
```js... | ok | null | random | 4 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096867 | CCNC(=O)C1CCCCC(C(=O)[O-])C(C(=O)OCC(C)C)C1 | [
"element_counts",
"heavy_atom_count",
"atom_at_index",
"formula",
"path_len",
"bond_count"
] | {
"atom_at_index": {
"k": 8
},
"path_len": {
"i": 0,
"j": 9
}
} | compute | REQUEST: Working up a sample today. Please report the counts of each element, the heavy atom total, which element is at position 8, the empirical composition, the path length between atoms 0 and 9, and the total bonds.
STRUCTURE:
SMILES: CCNC(=O)C1CCCCC(C(=O)[O-])C(C(=O)OCC(C)C)C1
CONVENTIONS: Report the molecular fo... | DERIVATION: Walk 0 C H3 1 C H2 2 N H1 3 C H0 4 O H0 5 C H1 6 C H2 7 C H2 8 C H2 9 C H2 10 C H1 11 C H0 12 O H0 13 O H0 14 C H1 15 C H0 16 O H0 17 O H0 18 C H2 19 C H1 20 C H3 21 C H3 22 C H2. Tally C17 H28 N1 O5. Heavy 23. Closures: digit 1 joins 5 to 22. element_counts from the tally. heavy_atom_count 23. index 8 is C... | ok | null | canonical | 4 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096868 | C1(CC1)NC1SC(N(C)C)CSC1 | [
"element_counts",
"formula",
"heavy_atom_count",
"atom_at_index",
"path_len"
] | {
"atom_at_index": {
"k": 7
},
"path_len": {
"i": 3,
"j": 12
}
} | compute | REQUEST: Quick question about this structure. Can you give me the element counts with hydrogen included, its molecular formula, how many heavy atoms it has, what element is at index 7, and how far apart atoms 3 and 12 are?
STRUCTURE:
SMILES: C1(CC1)NC1SC(N(C)C)CSC1
CONVENTIONS: Report the molecular formula in Hill no... | DERIVATION: Walk 0 C H1 1 C H2 2 C H2 3 N H1 4 C H1 5 S H0 6 C H1 7 N H0 8 C H3 9 C H3 10 C H2 11 S H0 12 C H2. Tally C9 H18 N2 S2. Heavy 13. Closures: digit 1 joins 0 to 2, digit 2 joins 4 to 12. element_counts from the tally. formula C9H18N2S2. heavy_atom_count 13. index 7 is N. path 3 to 12 via 3 4 12 is 2 bonds.
`... | ok | null | random | 2 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096869 | O=C(Nc1ccccn1)Nc1cccc2c1[C@H]1CCCN1C2=O | [
"path_len",
"atom_at_index",
"heavy_atom_count",
"bond_count",
"formula"
] | {
"atom_at_index": {
"k": 18
},
"path_len": {
"i": 21,
"j": 7
}
} | compute | REQUEST: For my notebook I need the bond distance from atom 21 to atom 7, the atom at index 18, the number of heavy atoms, the number of bonds, and the formula.
STRUCTURE:
SMILES: O=C(Nc1ccccn1)Nc1cccc2c1[C@H]1CCCN1C2=O
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second,... | DERIVATION: Walk 0 O H0 1 C H0 2 N H1 3 c H0 4 c H1 5 c H1 6 c H1 7 c H1 8 n H0 9 N H1 10 c H0 11 c H1 12 c H1 13 c H1 14 c H0 15 c H0 16 C H1 17 C H2 18 C H2 19 C H2 20 N H0 21 C H0 22 O H0. Tally C17 H16 N4 O2. Heavy 23. Closures: digit 1 joins 3 to 8, digit 2 joins 10 to 15, digit 3 joins 16 to 20. path 21 to 7 via ... | ok | null | canonical | 3 | wwPDB CCD | 1PU | CC0-1.0 | train | null | null |
mp-10096870 | O=C(Oc1cnco1)C | [
"heavy_atom_count",
"bond_count",
"element_counts",
"formula",
"path_len",
"atom_at_index"
] | {
"atom_at_index": {
"k": 7
},
"path_len": {
"i": 1,
"j": 0
}
} | compute | REQUEST: Before I weigh this out I want the count of non hydrogen atoms, the bond count for the skeleton, a per element breakdown, the molecular formula in Hill order, the steps between atom 1 and atom 0, and what element sits at index 7.
STRUCTURE:
SMILES: O=C(Oc1cnco1)C
CONVENTIONS: Report the molecular formula in ... | DERIVATION: Walk 0 O H0 1 C H0 2 O H0 3 c H0 4 c H1 5 n H0 6 c H1 7 o H0 8 C H3. Tally C5 H5 N1 O3. Heavy 9. Closures: digit 1 joins 3 to 7. heavy_atom_count 9. bond_count 9. element_counts from the tally. formula C5H5NO3. path 1 to 0 via 1 0 is 1 bonds. index 7 is O.
```json
{"status": "ok", "heavy_atom_count": 9, "b... | ok | null | random | 5 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096871 | CCN(CC)c1ccc2nnc(NC)c(S(C)=O)c2c1 | [
"element_counts",
"atom_at_index",
"formula",
"heavy_atom_count",
"path_len"
] | {
"atom_at_index": {
"k": 19
},
"path_len": {
"i": 9,
"j": 0
}
} | compute | REQUEST: I am checking a supplier record and I need the count of each element on the label, the atom at index 19 for the record, the molecular formula as written on a label, the heavy atoms total, and the bond distance between 9 and 0.
STRUCTURE:
SMILES: CCN(CC)c1ccc2nnc(NC)c(S(C)=O)c2c1
CONVENTIONS: Report the molec... | DERIVATION: Walk 0 C H3 1 C H2 2 N H0 3 C H2 4 C H3 5 c H0 6 c H1 7 c H1 8 c H0 9 n H0 10 n H0 11 c H0 12 N H1 13 C H3 14 c H0 15 S H0 16 C H3 17 O H0 18 c H0 19 c H1. Tally C14 H20 N4 O1 S1. Heavy 20. Closures: digit 1 joins 8 to 18, digit 2 joins 5 to 19. element_counts from the tally. index 19 is C. formula C14H20N4... | ok | null | canonical | 7 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096872 | CC(=O)C1CC(C2CC2)CCC1CBr | [
"heavy_atom_count",
"formula",
"path_len",
"element_counts",
"bond_count"
] | {
"path_len": {
"i": 8,
"j": 5
}
} | compute | REQUEST: For my notebook I need the number of heavy atoms, the formula, the bond distance from atom 8 to atom 5, how many of each element there are, and the number of bonds.
STRUCTURE:
SMILES: CC(=O)C1CC(C2CC2)CCC1CBr
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, t... | DERIVATION: Walk 0 C H3 1 C H0 2 O H0 3 C H1 4 C H2 5 C H1 6 C H1 7 C H2 8 C H2 9 C H2 10 C H2 11 C H1 12 C H2 13 Br H0. Tally C12 H19 Br1 O1. Heavy 14. Closures: digit 1 joins 6 to 8, digit 2 joins 3 to 11. heavy_atom_count 14. formula C12H19BrO. path 8 to 5 via 8 6 5 is 2 bonds. element_counts from the tally. bond_co... | ok | null | canonical | 3 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096873 | c1(N)snnc1 | [
"heavy_atom_count",
"bond_count",
"element_counts"
] | {} | compute | REQUEST: For my notebook I need the number of heavy atoms, the number of bonds, and how many of each element there are.
STRUCTURE:
SMILES: c1(N)snnc1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the remaining elements alphabetically; if the structure contains... | DERIVATION: Walk 0 c H0 1 N H2 2 s H0 3 n H0 4 n H0 5 c H1. Tally C2 H3 N3 S1. Heavy 6. Closures: digit 1 joins 0 to 5. heavy_atom_count 6. bond_count 6. element_counts from the tally.
```json
{"status": "ok", "heavy_atom_count": 6, "bond_count": 6, "element_counts": {"C": 2, "H": 3, "N": 3, "S": 1}}
``` | ok | null | random | 3 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096874 | C(C)(C(=O)NCC)CC(O)=O | [
"bond_count",
"heavy_atom_count",
"atom_at_index",
"element_counts",
"path_len"
] | {
"atom_at_index": {
"k": 0
},
"path_len": {
"i": 1,
"j": 8
}
} | compute | REQUEST: I have a compound here and I need the bond count, the heavy atom count, which element sits at index 0, the element counts including hydrogen, and the shortest path between atoms 1 and 8.
STRUCTURE:
SMILES: C(C)(C(=O)NCC)CC(O)=O
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first,... | DERIVATION: Walk 0 C H1 1 C H3 2 C H0 3 O H0 4 N H1 5 C H2 6 C H3 7 C H2 8 C H0 9 O H1 10 O H0. Tally C7 H13 N1 O3. Heavy 11. No ring closures. bond_count 10. heavy_atom_count 11. index 0 is C. element_counts from the tally. path 1 to 8 via 1 0 7 8 is 3 bonds.
```json
{"status": "ok", "bond_count": 10, "heavy_atom_cou... | ok | null | random | 1 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096875 | C1NC(c2cc(F)ccc2F)CC1 | [
"path_len",
"atom_at_index",
"heavy_atom_count"
] | {
"atom_at_index": {
"k": 8
},
"path_len": {
"i": 4,
"j": 6
}
} | compute | REQUEST: I have a compound here and I need the shortest path between atoms 4 and 6, which element sits at index 8, and the heavy atom count.
STRUCTURE:
SMILES: C1NC(c2cc(F)ccc2F)CC1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the remaining elements alphabeti... | DERIVATION: Walk 0 C H2 1 N H1 2 C H1 3 c H0 4 c H1 5 c H0 6 F H0 7 c H1 8 c H1 9 c H0 10 F H0 11 C H2 12 C H2. Tally C10 H11 F2 N1. Heavy 13. Closures: digit 1 joins 3 to 9, digit 2 joins 0 to 12. path 4 to 6 via 4 5 6 is 2 bonds. index 8 is C. heavy_atom_count 13.
```json
{"status": "ok", "path_len": 2, "atom_at_ind... | ok | null | random | 1 | wwPDB CCD | Q0R | CC0-1.0 | train | null | null |
mp-10096876 | CNc1nscc1[O-] | [
"heavy_atom_count",
"path_len",
"element_counts"
] | {
"path_len": {
"i": 1,
"j": 3
}
} | compute | REQUEST: Working up a sample today. Please report the heavy atom total, the path length between atoms 1 and 3, and the counts of each element.
STRUCTURE:
SMILES: CNc1nscc1[O-]
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the remaining elements alphabetically;... | DERIVATION: Walk 0 C H3 1 N H1 2 c H0 3 n H0 4 s H0 5 c H1 6 c H0 7 O H0. Tally C4 H5 N2 O1 S1. Heavy 8. Closures: digit 1 joins 2 to 6. heavy_atom_count 8. path 1 to 3 via 1 2 3 is 2 bonds. element_counts from the tally.
```json
{"status": "ok", "heavy_atom_count": 8, "path_len": 2, "element_counts": {"C": 4, "H": 5,... | ok | null | canonical | 4 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096877 | CCCCC(C)N(OC(F)(F)F)C(=O)C(C)OC1CC1 | [
"bond_count",
"heavy_atom_count",
"path_len",
"atom_at_index",
"element_counts"
] | {
"atom_at_index": {
"k": 0
},
"path_len": {
"i": 17,
"j": 19
}
} | compute | REQUEST: Quick question about this structure. Can you give me how many bonds there are, how many heavy atoms it has, how far apart atoms 17 and 19 are, what element is at index 0, and the element counts with hydrogen included?
STRUCTURE:
SMILES: CCCCC(C)N(OC(F)(F)F)C(=O)C(C)OC1CC1
CONVENTIONS: Report the molecular fo... | DERIVATION: Walk 0 C H3 1 C H2 2 C H2 3 C H2 4 C H1 5 C H3 6 N H0 7 O H0 8 C H0 9 F H0 10 F H0 11 F H0 12 C H0 13 O H0 14 C H1 15 C H3 16 O H0 17 C H1 18 C H2 19 C H2. Tally C13 H22 F3 N1 O3. Heavy 20. Closures: digit 1 joins 17 to 19. bond_count 20. heavy_atom_count 20. path 17 to 19 via 17 19 is 1 bonds. index 0 is C... | ok | null | canonical | 2 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096878 | O=C(NC(=O)c1ccc([N+](=O)[O-])cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [
"formula",
"atom_at_index",
"bond_count",
"heavy_atom_count",
"element_counts"
] | {
"atom_at_index": {
"k": 9
}
} | compute | REQUEST: For my notebook I need the formula, the atom at index 9, the number of bonds, the number of heavy atoms, and how many of each element there are.
STRUCTURE:
SMILES: O=C(NC(=O)c1ccc([N+](=O)[O-])cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
CONVENTIONS: Report the molecular formula in Hill notation, meaning c... | DERIVATION: Walk 0 O H0 1 C H0 2 N H1 3 C H0 4 O H0 5 c H0 6 c H1 7 c H1 8 c H0 9 N H0 10 O H0 11 O H0 12 c H1 13 c H1 14 N H1 15 C H1 16 O H0 17 C H1 18 C H2 19 O H1 20 C H1 21 O H1 22 C H1 23 O H1 24 C H1 25 O H1. Tally C14 H17 N3 O9. Heavy 26. Closures: digit 1 joins 5 to 13, digit 2 joins 15 to 24. formula C14H17N3... | ok | null | canonical | 3 | wwPDB CCD | NBY | CC0-1.0 | train | null | null |
mp-10096879 | CONS(=O)(=O)c1ccccc1 | [
"element_counts",
"path_len",
"atom_at_index",
"bond_count",
"heavy_atom_count"
] | {
"atom_at_index": {
"k": 3
},
"path_len": {
"i": 7,
"j": 9
}
} | compute | REQUEST: For my notebook I need how many of each element there are, the bond distance from atom 7 to atom 9, the atom at index 3, the number of bonds, and the number of heavy atoms.
STRUCTURE:
SMILES: CONS(=O)(=O)c1ccccc1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen secon... | DERIVATION: Walk 0 C H3 1 O H0 2 N H1 3 S H0 4 O H0 5 O H0 6 c H0 7 c H1 8 c H1 9 c H1 10 c H1 11 c H1. Tally C7 H9 N1 O3 S1. Heavy 12. Closures: digit 1 joins 6 to 11. element_counts from the tally. path 7 to 9 via 7 8 9 is 2 bonds. index 3 is S. bond_count 12. heavy_atom_count 12.
```json
{"status": "ok", "element_c... | ok | null | canonical | 3 | wwPDB CCD | B09 | CC0-1.0 | train | null | null |
mp-10096880 | CC(C)Oc1cc2c(c(S(C)=O)c1)Cc1ccccc1-2 | [
"element_counts",
"formula",
"path_len"
] | {
"path_len": {
"i": 6,
"j": 11
}
} | compute | REQUEST: For my notebook I need how many of each element there are, the formula, and the bond distance from atom 6 to atom 11.
STRUCTURE:
SMILES: CC(C)Oc1cc2c(c(S(C)=O)c1)Cc1ccccc1-2
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the remaining elements alphabet... | DERIVATION: Walk 0 C H3 1 C H1 2 C H3 3 O H0 4 c H0 5 c H1 6 c H0 7 c H0 8 c H0 9 S H0 10 C H3 11 O H0 12 c H1 13 C H2 14 c H0 15 c H1 16 c H1 17 c H1 18 c H1 19 c H0. Tally C17 H18 O2 S1. Heavy 20. Closures: digit 1 joins 4 to 12, digit 2 joins 14 to 19, digit 3 joins 6 to 19. element_counts from the tally. formula C1... | ok | null | canonical | 3 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096881 | NC(=O)c1ccc(C(F)(F)F)c2[nH]c3ccccc3c12 | [
"path_len",
"bond_count",
"heavy_atom_count",
"formula"
] | {
"path_len": {
"i": 16,
"j": 10
}
} | compute | REQUEST: I am checking a supplier record and I need the bond distance between 16 and 10, the number of bonds in the skeleton, the heavy atoms total, and the molecular formula as written on a label.
STRUCTURE:
SMILES: NC(=O)c1ccc(C(F)(F)F)c2[nH]c3ccccc3c12
CONVENTIONS: Report the molecular formula in Hill notation, me... | DERIVATION: Walk 0 N H2 1 C H0 2 O H0 3 c H0 4 c H1 5 c H1 6 c H0 7 C H0 8 F H0 9 F H0 10 F H0 11 c H0 12 n H1 13 c H0 14 c H1 15 c H1 16 c H1 17 c H1 18 c H0 19 c H0. Tally C14 H9 F3 N2 O1. Heavy 20. Closures: digit 1 joins 13 to 18, digit 2 joins 3 to 19, digit 3 joins 11 to 19. path 16 to 10 via 16 17 18 19 11 6 7 1... | ok | null | canonical | 7 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096882 | BrCc1ccc2c(c1)-c1cccc(I)c1C2 | [
"bond_count",
"path_len",
"element_counts",
"heavy_atom_count"
] | {
"path_len": {
"i": 9,
"j": 5
}
} | compute | REQUEST: I have a compound here and I need the bond count, the shortest path between atoms 9 and 5, the element counts including hydrogen, and the heavy atom count.
STRUCTURE:
SMILES: BrCc1ccc2c(c1)-c1cccc(I)c1C2
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then t... | DERIVATION: Walk 0 Br H0 1 C H2 2 c H0 3 c H1 4 c H1 5 c H0 6 c H0 7 c H1 8 c H0 9 c H1 10 c H1 11 c H1 12 c H0 13 I H0 14 c H0 15 C H2. Tally C14 H10 Br1 I1. Heavy 16. Closures: digit 1 joins 2 to 7, digit 2 joins 8 to 14, digit 3 joins 5 to 15. bond_count 18. path 9 to 5 via 9 8 6 5 is 3 bonds. element_counts from th... | ok | null | canonical | 1 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096883 | C1(OC(F)(F)F)C(C(=O)N(C)C)CC1OC(=O)CC | [
"bond_count",
"formula",
"path_len",
"atom_at_index",
"element_counts"
] | {
"atom_at_index": {
"k": 18
},
"path_len": {
"i": 10,
"j": 12
}
} | compute | REQUEST: Before I weigh this out I want the bond count for the skeleton, the molecular formula in Hill order, the steps between atom 10 and atom 12, what element sits at index 18, and a per element breakdown.
STRUCTURE:
SMILES: C1(OC(F)(F)F)C(C(=O)N(C)C)CC1OC(=O)CC
CONVENTIONS: Report the molecular formula in Hill no... | DERIVATION: Walk 0 C H1 1 O H0 2 C H0 3 F H0 4 F H0 5 F H0 6 C H1 7 C H0 8 O H0 9 N H0 10 C H3 11 C H3 12 C H2 13 C H1 14 O H0 15 C H0 16 O H0 17 C H2 18 C H3. Tally C11 H16 F3 N1 O4. Heavy 19. Closures: digit 1 joins 0 to 13. bond_count 19. formula C11H16F3NO4. path 10 to 12 via 10 9 7 6 12 is 4 bonds. index 18 is C. ... | ok | null | random | 5 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096884 | c1cc(NC2CC2)cc(-c2cnc3ncccc3c2)c1 | [
"path_len",
"formula",
"atom_at_index",
"element_counts"
] | {
"atom_at_index": {
"k": 11
},
"path_len": {
"i": 11,
"j": 0
}
} | compute | REQUEST: I have a compound here and I need the shortest path between atoms 11 and 0, the molecular formula, which element sits at index 11, and the element counts including hydrogen.
STRUCTURE:
SMILES: c1cc(NC2CC2)cc(-c2cnc3ncccc3c2)c1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, ... | DERIVATION: Walk 0 c H1 1 c H1 2 c H0 3 N H1 4 C H1 5 C H2 6 C H2 7 c H1 8 c H0 9 c H0 10 c H1 11 n H0 12 c H0 13 n H0 14 c H1 15 c H1 16 c H1 17 c H0 18 c H1 19 c H1. Tally C17 H15 N3. Heavy 20. Closures: digit 1 joins 4 to 6, digit 2 joins 12 to 17, digit 3 joins 9 to 18. path 11 to 0 via 11 10 9 8 19 0 is 5 bonds. f... | ok | null | canonical | 1 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096885 | O=S1(=O)CC(CNc2ncnc3[nH]c4cc(F)ccc4c23)C1 | [
"element_counts",
"atom_at_index",
"formula",
"heavy_atom_count",
"bond_count"
] | {
"atom_at_index": {
"k": 16
}
} | compute | REQUEST: Setting up a reaction. I need the element count including hydrogen, which element is at index 16, the formula I should put on the vial, the number of non hydrogen atoms, and the total bonds in the structure.
STRUCTURE:
SMILES: O=S1(=O)CC(CNc2ncnc3[nH]c4cc(F)ccc4c23)C1
CONVENTIONS: Report the molecular formul... | DERIVATION: Walk 0 O H0 1 S H0 2 O H0 3 C H2 4 C H1 5 C H2 6 N H1 7 c H0 8 n H0 9 c H1 10 n H0 11 c H0 12 n H1 13 c H0 14 c H1 15 c H0 16 F H0 17 c H1 18 c H1 19 c H0 20 c H0 21 C H2. Tally C14 H13 F1 N4 O2 S1. Heavy 22. Closures: digit 1 joins 13 to 19, digit 2 joins 7 to 20, digit 3 joins 11 to 20. element_counts fro... | ok | null | canonical | 8 | wwPDB CCD | R9L | CC0-1.0 | train | null | null |
mp-10096886 | CC[N+](C)(C)C1CCCCCC1C1CC1 | [
"heavy_atom_count",
"path_len",
"formula",
"bond_count",
"atom_at_index"
] | {
"atom_at_index": {
"k": 10
},
"path_len": {
"i": 2,
"j": 1
}
} | compute | REQUEST: I am checking a supplier record and I need the heavy atoms total, the bond distance between 2 and 1, the molecular formula as written on a label, the number of bonds in the skeleton, and the atom at index 10 for the record.
STRUCTURE:
SMILES: CC[N+](C)(C)C1CCCCCC1C1CC1
CONVENTIONS: Report the molecular formu... | DERIVATION: Walk 0 C H3 1 C H2 2 N H0 3 C H3 4 C H3 5 C H1 6 C H2 7 C H2 8 C H2 9 C H2 10 C H2 11 C H1 12 C H1 13 C H2 14 C H2. Tally C14 H28 N1. Heavy 15. Closures: digit 1 joins 5 to 11, digit 2 joins 12 to 14. heavy_atom_count 15. path 2 to 1 via 2 1 is 1 bonds. formula C14H28N+. bond_count 16. index 10 is C.
```js... | ok | null | canonical | 7 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096887 | CCCNCC(C)CC(C)(COC(F)(F)F)C1CCC1 | [
"path_len",
"bond_count",
"atom_at_index",
"heavy_atom_count"
] | {
"atom_at_index": {
"k": 2
},
"path_len": {
"i": 18,
"j": 7
}
} | compute | REQUEST: Quick question about this structure. Can you give me how far apart atoms 18 and 7 are, how many bonds there are, what element is at index 2, and how many heavy atoms it has?
STRUCTURE:
SMILES: CCCNCC(C)CC(C)(COC(F)(F)F)C1CCC1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, h... | DERIVATION: Walk 0 C H3 1 C H2 2 C H2 3 N H1 4 C H2 5 C H1 6 C H3 7 C H2 8 C H0 9 C H3 10 C H2 11 O H0 12 C H0 13 F H0 14 F H0 15 F H0 16 C H1 17 C H2 18 C H2 19 C H2. Tally C15 H28 F3 N1 O1. Heavy 20. Closures: digit 1 joins 16 to 19. path 18 to 7 via 18 17 16 8 7 is 4 bonds. bond_count 20. index 2 is C. heavy_atom_co... | ok | null | canonical | 2 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096888 | CC(=O)Oc1cnc([B-](F)(F)F)cn1 | [
"element_counts",
"heavy_atom_count",
"atom_at_index",
"bond_count"
] | {
"atom_at_index": {
"k": 6
}
} | compute | REQUEST: Setting up a reaction. I need the element count including hydrogen, the number of non hydrogen atoms, which element is at index 6, and the total bonds in the structure.
STRUCTURE:
SMILES: CC(=O)Oc1cnc([B-](F)(F)F)cn1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen s... | DERIVATION: Walk 0 C H3 1 C H0 2 O H0 3 O H0 4 c H0 5 c H1 6 n H0 7 c H0 8 B H0 9 F H0 10 F H0 11 F H0 12 c H1 13 n H0. Tally C6 H5 B1 F3 N2 O2. Heavy 14. Closures: digit 1 joins 4 to 13. element_counts from the tally. heavy_atom_count 14. index 6 is N. bond_count 14.
```json
{"status": "ok", "element_counts": {"B": 1... | ok | null | canonical | 8 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096889 | CCN(CC)c1cc2cc(P(=O)(O)O)cc(NC(=N)N)c2c2ccccc12 | [
"bond_count",
"formula",
"path_len"
] | {
"path_len": {
"i": 6,
"j": 4
}
} | compute | REQUEST: Before I weigh this out I want the bond count for the skeleton, the molecular formula in Hill order, and the steps between atom 6 and atom 4.
STRUCTURE:
SMILES: CCN(CC)c1cc2cc(P(=O)(O)O)cc(NC(=N)N)c2c2ccccc12
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, t... | DERIVATION: Walk 0 C H3 1 C H2 2 N H0 3 C H2 4 C H3 5 c H0 6 c H1 7 c H0 8 c H1 9 c H0 10 P H0 11 O H0 12 O H1 13 O H1 14 c H1 15 c H0 16 N H1 17 C H0 18 N H1 19 N H2 20 c H0 21 c H0 22 c H1 23 c H1 24 c H1 25 c H1 26 c H0. Tally C19 H23 N4 O3 P1. Heavy 27. Closures: digit 1 joins 7 to 20, digit 2 joins 5 to 26, digit ... | ok | null | canonical | 5 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096890 | COc1cc2c(cc1OC)[C@@H](C1CC1)N(C(=O)/C=C/c1cc(Cc3cnc(N)nc3N)cc(OC)c1OC)N=C2 | [
"heavy_atom_count",
"bond_count",
"element_counts"
] | {} | compute | REQUEST: Quick question about this structure. Can you give me how many heavy atoms it has, how many bonds there are, and the element counts with hydrogen included?
STRUCTURE:
SMILES: COc1cc2c(cc1OC)[C@@H](C1CC1)N(C(=O)/C=C/c1cc(Cc3cnc(N)nc3N)cc(OC)c1OC)N=C2
CONVENTIONS: Report the molecular formula in Hill notation, ... | DERIVATION: Walk 0 C H3 1 O H0 2 c H0 3 c H1 4 c H0 5 c H0 6 c H1 7 c H0 8 O H0 9 C H3 10 C H1 11 C H1 12 C H2 13 C H2 14 N H0 15 C H0 16 O H0 17 C H1 18 C H1 19 c H0 20 c H1 21 c H0 22 C H2 23 c H0 24 c H1 25 n H0 26 c H0 27 N H2 28 n H0 29 c H0 30 N H2 31 c H1 32 c H0 33 O H0 34 C H3 35 c H0 36 O H0 37 C H3 38 N H0 3... | ok | null | canonical | 2 | wwPDB CCD | OWM | CC0-1.0 | train | null | null |
mp-10096891 | Oc1ncnc2[nH]ccc12 | [
"atom_at_index",
"path_len",
"element_counts"
] | {
"atom_at_index": {
"k": 5
},
"path_len": {
"i": 2,
"j": 9
}
} | compute | REQUEST: I am checking a supplier record and I need the atom at index 5 for the record, the bond distance between 2 and 9, and the count of each element on the label.
STRUCTURE:
SMILES: Oc1ncnc2[nH]ccc12
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the remain... | DERIVATION: Walk 0 O H1 1 c H0 2 n H0 3 c H1 4 n H0 5 c H0 6 n H1 7 c H1 8 c H1 9 c H0. Tally C6 H5 N3 O1. Heavy 10. Closures: digit 1 joins 1 to 9, digit 2 joins 5 to 9. index 5 is C. path 2 to 9 via 2 1 9 is 2 bonds. element_counts from the tally.
```json
{"status": "ok", "atom_at_index": "C", "path_len": 2, "elemen... | ok | null | canonical | 7 | wwPDB CCD | 7HX | CC0-1.0 | train | null | null |
mp-10096892 | F[B-](F)(F)C1CC(CC(C)C)N1 | [
"bond_count",
"atom_at_index",
"path_len",
"heavy_atom_count",
"element_counts"
] | {
"atom_at_index": {
"k": 3
},
"path_len": {
"i": 5,
"j": 8
}
} | compute | REQUEST: Working up a sample today. Please report the total bonds, which element is at position 3, the path length between atoms 5 and 8, the heavy atom total, and the counts of each element.
STRUCTURE:
SMILES: F[B-](F)(F)C1CC(CC(C)C)N1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first,... | DERIVATION: Walk 0 F H0 1 B H0 2 F H0 3 F H0 4 C H1 5 C H2 6 C H1 7 C H2 8 C H1 9 C H3 10 C H3 11 N H1. Tally C7 H14 B1 F3 N1. Heavy 12. Closures: digit 1 joins 4 to 11. bond_count 12. index 3 is F. path 5 to 8 via 5 6 7 8 is 3 bonds. heavy_atom_count 12. element_counts from the tally.
```json
{"status": "ok", "bond_c... | ok | null | random | 4 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096893 | CCC(=O)OCC(NC(=O)NCC(C)c1nccs1)C(C)=O | [
"path_len",
"bond_count",
"formula",
"element_counts",
"heavy_atom_count"
] | {
"path_len": {
"i": 10,
"j": 16
}
} | compute | REQUEST: I am checking a supplier record and I need the bond distance between 10 and 16, the number of bonds in the skeleton, the molecular formula as written on a label, the count of each element on the label, and the heavy atoms total.
STRUCTURE:
SMILES: CCC(=O)OCC(NC(=O)NCC(C)c1nccs1)C(C)=O
CONVENTIONS: Report the... | DERIVATION: Walk 0 C H3 1 C H2 2 C H0 3 O H0 4 O H0 5 C H2 6 C H1 7 N H1 8 C H0 9 O H0 10 N H1 11 C H2 12 C H1 13 C H3 14 c H0 15 n H0 16 c H1 17 c H1 18 s H0 19 C H0 20 C H3 21 O H0. Tally C14 H21 N3 O4 S1. Heavy 22. Closures: digit 1 joins 14 to 18. path 10 to 16 via 10 11 12 14 15 16 is 5 bonds. bond_count 22. formu... | ok | null | canonical | 7 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096894 | CC(C)Oc1cc2nc(CBr)cnc2nc1CC(=O)O | [
"atom_at_index",
"bond_count",
"element_counts",
"heavy_atom_count"
] | {
"atom_at_index": {
"k": 3
}
} | compute | REQUEST: I have a compound here and I need which element sits at index 3, the bond count, the element counts including hydrogen, and the heavy atom count.
STRUCTURE:
SMILES: CC(C)Oc1cc2nc(CBr)cnc2nc1CC(=O)O
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the rem... | DERIVATION: Walk 0 C H3 1 C H1 2 C H3 3 O H0 4 c H0 5 c H1 6 c H0 7 n H0 8 c H0 9 C H2 10 Br H0 11 c H1 12 n H0 13 c H0 14 n H0 15 c H0 16 C H2 17 C H0 18 O H0 19 O H1. Tally C13 H14 Br1 N3 O3. Heavy 20. Closures: digit 1 joins 6 to 13, digit 2 joins 4 to 15. index 3 is O. bond_count 21. element_counts from the tally. ... | ok | null | canonical | 1 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096895 | c1cccc(c1)-c1cn2c(c1)c(c(cn2)C(N)=O)N[C@H](CO)[C@@H](C)O | [
"formula",
"heavy_atom_count",
"element_counts"
] | {} | compute | REQUEST: I have a compound here and I need the molecular formula, the heavy atom count, and the element counts including hydrogen.
STRUCTURE:
SMILES: c1cccc(c1)-c1cn2c(c1)c(c(cn2)C(N)=O)N[C@H](CO)[C@@H](C)O
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the rem... | DERIVATION: Walk 0 c H1 1 c H1 2 c H1 3 c H1 4 c H0 5 c H1 6 c H0 7 c H1 8 n H0 9 c H0 10 c H1 11 c H0 12 c H0 13 c H1 14 n H0 15 C H0 16 N H2 17 O H0 18 N H1 19 C H1 20 C H2 21 O H1 22 C H1 23 C H3 24 O H1. Tally C18 H20 N4 O3. Heavy 25. Closures: digit 1 joins 0 to 5, digit 2 joins 6 to 10, digit 3 joins 8 to 14. for... | ok | null | random | 1 | wwPDB CCD | Z3A | CC0-1.0 | train | null | null |
mp-10096896 | O=C(Cc1ccccc1)Nc1cccc(Cl)c1 | [
"path_len",
"atom_at_index",
"element_counts",
"bond_count",
"formula"
] | {
"atom_at_index": {
"k": 0
},
"path_len": {
"i": 11,
"j": 2
}
} | compute | REQUEST: Quick question about this structure. Can you give me how far apart atoms 11 and 2 are, what element is at index 0, the element counts with hydrogen included, how many bonds there are, and its molecular formula?
STRUCTURE:
SMILES: O=C(Cc1ccccc1)Nc1cccc(Cl)c1
CONVENTIONS: Report the molecular formula in Hill n... | DERIVATION: Walk 0 O H0 1 C H0 2 C H2 3 c H0 4 c H1 5 c H1 6 c H1 7 c H1 8 c H1 9 N H1 10 c H0 11 c H1 12 c H1 13 c H1 14 c H0 15 Cl H0 16 c H1. Tally C14 H12 Cl1 N1 O1. Heavy 17. Closures: digit 1 joins 3 to 8, digit 2 joins 10 to 16. path 11 to 2 via 11 10 9 1 2 is 4 bonds. index 0 is O. element_counts from the tally... | ok | null | canonical | 2 | wwPDB CCD | H1Y | CC0-1.0 | train | null | null |
mp-10096897 | CCOc1cocn1 | [
"heavy_atom_count",
"bond_count",
"path_len"
] | {
"path_len": {
"i": 1,
"j": 3
}
} | compute | REQUEST: I have a compound here and I need the heavy atom count, the bond count, and the shortest path between atoms 1 and 3.
STRUCTURE:
SMILES: CCOc1cocn1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the remaining elements alphabetically; if the structure co... | DERIVATION: Walk 0 C H3 1 C H2 2 O H0 3 c H0 4 c H1 5 o H0 6 c H1 7 n H0. Tally C5 H7 N1 O2. Heavy 8. Closures: digit 1 joins 3 to 7. heavy_atom_count 8. bond_count 8. path 1 to 3 via 1 2 3 is 2 bonds.
```json
{"status": "ok", "heavy_atom_count": 8, "bond_count": 8, "path_len": 2}
``` | ok | null | canonical | 1 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096898 | NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1ncc(CO)s1 | [
"element_counts",
"path_len",
"atom_at_index"
] | {
"atom_at_index": {
"k": 26
},
"path_len": {
"i": 0,
"j": 8
}
} | compute | REQUEST: I am checking a supplier record and I need the count of each element on the label, the bond distance between 0 and 8, and the atom at index 26 for the record.
STRUCTURE:
SMILES: NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1ncc(CO)s1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbo... | DERIVATION: Walk 0 N H2 1 C H2 2 C H1 3 N H1 4 C H0 5 O H0 6 c H0 7 c H1 8 c H1 9 c H0 10 c H0 11 c H1 12 c H1 13 c H0 14 C H0 15 F H0 16 F H0 17 F H0 18 c H1 19 n H0 20 n H1 21 c H0 22 n H0 23 c H1 24 c H0 25 C H2 26 O H1 27 s H0. Tally C17 H16 F3 N5 O2 S1. Heavy 28. Closures: digit 1 joins 10 to 19, digit 2 joins 6 t... | ok | null | canonical | 7 | wwPDB CCD | XKW | CC0-1.0 | train | null | null |
mp-10096899 | CC[N+](C)(C)C1SCC(C(=O)[O-])SC1NC1CCC1 | [
"element_counts",
"heavy_atom_count",
"path_len",
"formula"
] | {
"path_len": {
"i": 3,
"j": 15
}
} | compute | REQUEST: I have a compound here and I need the element counts including hydrogen, the heavy atom count, the shortest path between atoms 3 and 15, and the molecular formula.
STRUCTURE:
SMILES: CC[N+](C)(C)C1SCC(C(=O)[O-])SC1NC1CCC1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydro... | DERIVATION: Walk 0 C H3 1 C H2 2 N H0 3 C H3 4 C H3 5 C H1 6 S H0 7 C H2 8 C H1 9 C H0 10 O H0 11 O H0 12 S H0 13 C H1 14 N H1 15 C H1 16 C H2 17 C H2 18 C H2. Tally C13 H24 N2 O2 S2. Heavy 19. Closures: digit 1 joins 5 to 13, digit 2 joins 15 to 18. element_counts from the tally. heavy_atom_count 19. path 3 to 15 via ... | ok | null | canonical | 1 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096900 | CN(C)c1nc(N2CCNCC2)c(C2CCCC2)s1 | [
"formula",
"atom_at_index",
"path_len"
] | {
"atom_at_index": {
"k": 5
},
"path_len": {
"i": 2,
"j": 14
}
} | compute | REQUEST: I am checking a supplier record and I need the molecular formula as written on a label, the atom at index 5 for the record, and the bond distance between 2 and 14.
STRUCTURE:
SMILES: CN(C)c1nc(N2CCNCC2)c(C2CCCC2)s1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen sec... | DERIVATION: Walk 0 C H3 1 N H0 2 C H3 3 c H0 4 n H0 5 c H0 6 N H0 7 C H2 8 C H2 9 N H1 10 C H2 11 C H2 12 c H0 13 C H1 14 C H2 15 C H2 16 C H2 17 C H2 18 s H0. Tally C14 H24 N4 S1. Heavy 19. Closures: digit 1 joins 6 to 11, digit 2 joins 13 to 17, digit 3 joins 3 to 18. formula C14H24N4S. index 5 is C. path 2 to 14 via... | ok | null | canonical | 7 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096901 | CCNC(=O)c1nnc(B(O)O)o1 | [
"heavy_atom_count",
"element_counts",
"path_len",
"atom_at_index",
"formula"
] | {
"atom_at_index": {
"k": 12
},
"path_len": {
"i": 7,
"j": 8
}
} | compute | REQUEST: Setting up a reaction. I need the number of non hydrogen atoms, the element count including hydrogen, how far apart 7 and 8 sit, which element is at index 12, and the formula I should put on the vial.
STRUCTURE:
SMILES: CCNC(=O)c1nnc(B(O)O)o1
CONVENTIONS: Report the molecular formula in Hill notation, meanin... | DERIVATION: Walk 0 C H3 1 C H2 2 N H1 3 C H0 4 O H0 5 c H0 6 n H0 7 n H0 8 c H0 9 B H0 10 O H1 11 O H1 12 o H0. Tally C5 H8 B1 N3 O4. Heavy 13. Closures: digit 1 joins 5 to 12. heavy_atom_count 13. element_counts from the tally. path 7 to 8 via 7 8 is 1 bonds. index 12 is O. formula C5H8BN3O4.
```json
{"status": "ok",... | ok | null | canonical | 8 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096902 | c1nn(OC(=O)C)cc1 | [
"formula",
"atom_at_index",
"bond_count",
"element_counts",
"path_len"
] | {
"atom_at_index": {
"k": 3
},
"path_len": {
"i": 1,
"j": 4
}
} | compute | REQUEST: Working up a sample today. Please report the empirical composition, which element is at position 3, the total bonds, the counts of each element, and the path length between atoms 1 and 4.
STRUCTURE:
SMILES: c1nn(OC(=O)C)cc1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hyd... | DERIVATION: Walk 0 c H1 1 n H0 2 n H0 3 O H0 4 C H0 5 O H0 6 C H3 7 c H1 8 c H1. Tally C5 H6 N2 O2. Heavy 9. Closures: digit 1 joins 0 to 8. formula C5H6N2O2. index 3 is O. bond_count 9. element_counts from the tally. path 1 to 4 via 1 2 3 4 is 3 bonds.
```json
{"status": "ok", "formula": "C5H6N2O2", "atom_at_index": ... | ok | null | random | 4 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096903 | CC(C)C(=O)c1sncc1NC1CC1 | [
"formula",
"heavy_atom_count",
"element_counts"
] | {} | compute | REQUEST: Before I weigh this out I want the molecular formula in Hill order, the count of non hydrogen atoms, and a per element breakdown.
STRUCTURE:
SMILES: CC(C)C(=O)c1sncc1NC1CC1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the remaining elements alphabeti... | DERIVATION: Walk 0 C H3 1 C H1 2 C H3 3 C H0 4 O H0 5 c H0 6 s H0 7 n H0 8 c H1 9 c H0 10 N H1 11 C H1 12 C H2 13 C H2. Tally C10 H14 N2 O1 S1. Heavy 14. Closures: digit 1 joins 5 to 9, digit 2 joins 11 to 13. formula C10H14N2OS. heavy_atom_count 14. element_counts from the tally.
```json
{"status": "ok", "formula": "... | ok | null | canonical | 5 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096904 | BrCc1ccoc1 | [
"heavy_atom_count",
"element_counts",
"path_len",
"atom_at_index",
"formula"
] | {
"atom_at_index": {
"k": 4
},
"path_len": {
"i": 2,
"j": 3
}
} | compute | REQUEST: Before I weigh this out I want the count of non hydrogen atoms, a per element breakdown, the steps between atom 2 and atom 3, what element sits at index 4, and the molecular formula in Hill order.
STRUCTURE:
SMILES: BrCc1ccoc1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, ... | DERIVATION: Walk 0 Br H0 1 C H2 2 c H0 3 c H1 4 c H1 5 o H0 6 c H1. Tally C5 H5 Br1 O1. Heavy 7. Closures: digit 1 joins 2 to 6. heavy_atom_count 7. element_counts from the tally. path 2 to 3 via 2 3 is 1 bonds. index 4 is C. formula C5H5BrO.
```json
{"status": "ok", "heavy_atom_count": 7, "element_counts": {"Br": 1, ... | ok | null | canonical | 5 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096905 | CC(CC(=O)O)N=C(N)N | [
"bond_count",
"atom_at_index",
"heavy_atom_count",
"element_counts"
] | {
"atom_at_index": {
"k": 0
}
} | compute | REQUEST: Could you look at this and tell me how many bonds it has, which element occupies index 0, how many heavy atoms are in it, and the number of atoms of each element?
STRUCTURE:
SMILES: CC(CC(=O)O)N=C(N)N
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the ... | DERIVATION: Walk 0 C H3 1 C H1 2 C H2 3 C H0 4 O H0 5 O H1 6 N H0 7 C H0 8 N H2 9 N H2. Tally C5 H11 N3 O2. Heavy 10. No ring closures. bond_count 9. index 0 is C. heavy_atom_count 10. element_counts from the tally.
```json
{"status": "ok", "bond_count": 9, "atom_at_index": "C", "heavy_atom_count": 10, "element_counts... | ok | null | canonical | 6 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096906 | CCSSC(C=O)CP(C)(C)=O | [
"heavy_atom_count",
"path_len",
"formula",
"element_counts",
"atom_at_index",
"bond_count"
] | {
"atom_at_index": {
"k": 7
},
"path_len": {
"i": 5,
"j": 4
}
} | compute | REQUEST: For my notebook I need the number of heavy atoms, the bond distance from atom 5 to atom 4, the formula, how many of each element there are, the atom at index 7, and the number of bonds.
STRUCTURE:
SMILES: CCSSC(C=O)CP(C)(C)=O
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, h... | DERIVATION: Walk 0 C H3 1 C H2 2 S H0 3 S H0 4 C H1 5 C H1 6 O H0 7 C H2 8 P H0 9 C H3 10 C H3 11 O H0. Tally C7 H15 O2 P1 S2. Heavy 12. No ring closures. heavy_atom_count 12. path 5 to 4 via 5 4 is 1 bonds. formula C7H15O2PS2. element_counts from the tally. index 7 is C. bond_count 11.
```json
{"status": "ok", "heavy... | ok | null | canonical | 3 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096907 | CCCc1nnn(OCC)c1C(=O)N(C)C | [
"path_len",
"bond_count",
"element_counts",
"formula"
] | {
"path_len": {
"i": 12,
"j": 15
}
} | compute | REQUEST: Working up a sample today. Please report the path length between atoms 12 and 15, the total bonds, the counts of each element, and the empirical composition.
STRUCTURE:
SMILES: CCCc1nnn(OCC)c1C(=O)N(C)C
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then th... | DERIVATION: Walk 0 C H3 1 C H2 2 C H2 3 c H0 4 n H0 5 n H0 6 n H0 7 O H0 8 C H2 9 C H3 10 c H0 11 C H0 12 O H0 13 N H0 14 C H3 15 C H3. Tally C10 H18 N4 O2. Heavy 16. Closures: digit 1 joins 3 to 10. path 12 to 15 via 12 11 13 15 is 3 bonds. bond_count 16. element_counts from the tally. formula C10H18N4O2.
```json
{"s... | ok | null | canonical | 4 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096908 | C1C(CC1)CC1CCCCC1C(=O)N(C)C | [
"element_counts",
"bond_count",
"formula"
] | {} | compute | REQUEST: Before I weigh this out I want a per element breakdown, the bond count for the skeleton, and the molecular formula in Hill order.
STRUCTURE:
SMILES: C1C(CC1)CC1CCCCC1C(=O)N(C)C
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the remaining elements alpha... | DERIVATION: Walk 0 C H2 1 C H1 2 C H2 3 C H2 4 C H2 5 C H1 6 C H2 7 C H2 8 C H2 9 C H2 10 C H1 11 C H0 12 O H0 13 N H0 14 C H3 15 C H3. Tally C14 H25 N1 O1. Heavy 16. Closures: digit 1 joins 0 to 3, digit 2 joins 5 to 10. element_counts from the tally. bond_count 17. formula C14H25NO.
```json
{"status": "ok", "element... | ok | null | random | 5 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096909 | CN(c1ccc(cc1)CNn1cnnc1)C | [
"element_counts",
"heavy_atom_count",
"bond_count",
"atom_at_index"
] | {
"atom_at_index": {
"k": 6
}
} | compute | REQUEST: I am checking a supplier record and I need the count of each element on the label, the heavy atoms total, the number of bonds in the skeleton, and the atom at index 6 for the record.
STRUCTURE:
SMILES: CN(c1ccc(cc1)CNn1cnnc1)C
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, ... | DERIVATION: Walk 0 C H3 1 N H0 2 c H0 3 c H1 4 c H1 5 c H0 6 c H1 7 c H1 8 C H2 9 N H1 10 n H0 11 c H1 12 n H0 13 n H0 14 c H1 15 C H3. Tally C11 H15 N5. Heavy 16. Closures: digit 1 joins 2 to 7, digit 2 joins 10 to 14. element_counts from the tally. heavy_atom_count 16. bond_count 17. index 6 is C.
```json
{"status":... | ok | null | random | 7 | wwPDB CCD | NVD | CC0-1.0 | train | null | null |
mp-10096910 | CCCCCC(=O)C(OC)OC(=O)Cc1nc(C[O-])no1 | [
"bond_count",
"path_len",
"formula",
"atom_at_index",
"heavy_atom_count"
] | {
"atom_at_index": {
"k": 12
},
"path_len": {
"i": 5,
"j": 9
}
} | compute | REQUEST: For my notebook I need the number of bonds, the bond distance from atom 5 to atom 9, the formula, the atom at index 12, and the number of heavy atoms.
STRUCTURE:
SMILES: CCCCCC(=O)C(OC)OC(=O)Cc1nc(C[O-])no1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, the... | DERIVATION: Walk 0 C H3 1 C H2 2 C H2 3 C H2 4 C H2 5 C H0 6 O H0 7 C H1 8 O H0 9 C H3 10 O H0 11 C H0 12 O H0 13 C H2 14 c H0 15 n H0 16 c H0 17 C H2 18 O H0 19 n H0 20 o H0. Tally C13 H19 N2 O6. Heavy 21. Closures: digit 1 joins 14 to 20. bond_count 21. path 5 to 9 via 5 7 8 9 is 3 bonds. formula C13H19N2O6-. index 1... | ok | null | canonical | 3 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096911 | CC(C)Cc1noc(S(C)=O)c1N1CCNCC1 | [
"bond_count",
"heavy_atom_count",
"path_len",
"formula",
"atom_at_index"
] | {
"atom_at_index": {
"k": 2
},
"path_len": {
"i": 12,
"j": 3
}
} | compute | REQUEST: Quick question about this structure. Can you give me how many bonds there are, how many heavy atoms it has, how far apart atoms 12 and 3 are, its molecular formula, and what element is at index 2?
STRUCTURE:
SMILES: CC(C)Cc1noc(S(C)=O)c1N1CCNCC1
CONVENTIONS: Report the molecular formula in Hill notation, mea... | DERIVATION: Walk 0 C H3 1 C H1 2 C H3 3 C H2 4 c H0 5 n H0 6 o H0 7 c H0 8 S H0 9 C H3 10 O H0 11 c H0 12 N H0 13 C H2 14 C H2 15 N H1 16 C H2 17 C H2. Tally C12 H21 N3 O2 S1. Heavy 18. Closures: digit 1 joins 4 to 11, digit 2 joins 12 to 17. bond_count 19. heavy_atom_count 18. path 12 to 3 via 12 11 4 3 is 3 bonds. fo... | ok | null | canonical | 2 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096912 | O=C(O)CC[C@@H](C(NC[C@@H](C(=O)O)N)=O)N | [
"element_counts",
"formula",
"heavy_atom_count",
"atom_at_index",
"path_len",
"bond_count"
] | {
"atom_at_index": {
"k": 14
},
"path_len": {
"i": 14,
"j": 15
}
} | compute | REQUEST: Working up a sample today. Please report the counts of each element, the empirical composition, the heavy atom total, which element is at position 14, the path length between atoms 14 and 15, and the total bonds.
STRUCTURE:
SMILES: O=C(O)CC[C@@H](C(NC[C@@H](C(=O)O)N)=O)N
CONVENTIONS: Report the molecular for... | DERIVATION: Walk 0 O H0 1 C H0 2 O H1 3 C H2 4 C H2 5 C H1 6 C H0 7 N H1 8 C H2 9 C H1 10 C H0 11 O H0 12 O H1 13 N H2 14 O H0 15 N H2. Tally C8 H15 N3 O5. Heavy 16. No ring closures. element_counts from the tally. formula C8H15N3O5. heavy_atom_count 16. index 14 is O. path 14 to 15 via 14 6 5 15 is 3 bonds. bond_count... | ok | null | random | 4 | wwPDB CCD | J9A | CC0-1.0 | train | null | null |
mp-10096913 | C(O)(=O)C1NC(C(OCC(C)C)=O)CCOC1 | [
"path_len",
"element_counts",
"heavy_atom_count",
"formula"
] | {
"path_len": {
"i": 6,
"j": 0
}
} | compute | REQUEST: I have a compound here and I need the shortest path between atoms 6 and 0, the element counts including hydrogen, the heavy atom count, and the molecular formula.
STRUCTURE:
SMILES: C(O)(=O)C1NC(C(OCC(C)C)=O)CCOC1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen seco... | DERIVATION: Walk 0 C H0 1 O H1 2 O H0 3 C H1 4 N H1 5 C H1 6 C H0 7 O H0 8 C H2 9 C H1 10 C H3 11 C H3 12 O H0 13 C H2 14 C H2 15 O H0 16 C H2. Tally C11 H19 N1 O5. Heavy 17. Closures: digit 1 joins 3 to 16. path 6 to 0 via 6 5 4 3 0 is 4 bonds. element_counts from the tally. heavy_atom_count 17. formula C11H19NO5.
``... | ok | null | random | 1 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096914 | OCCC(C#CC(C)NC(=N)N)COP(O)(O)=O | [
"element_counts",
"formula",
"path_len"
] | {
"path_len": {
"i": 3,
"j": 5
}
} | compute | REQUEST: Could you look at this and tell me the number of atoms of each element, the formula for it, and the shortest path from atom 3 to atom 5?
STRUCTURE:
SMILES: OCCC(C#CC(C)NC(=N)N)COP(O)(O)=O
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the remaining ele... | DERIVATION: Walk 0 O H1 1 C H2 2 C H2 3 C H1 4 C H0 5 C H0 6 C H1 7 C H3 8 N H1 9 C H0 10 N H1 11 N H2 12 C H2 13 O H0 14 P H0 15 O H1 16 O H1 17 O H0. Tally C9 H18 N3 O5 P1. Heavy 18. No ring closures. element_counts from the tally. formula C9H18N3O5P. path 3 to 5 via 3 4 5 is 2 bonds.
```json
{"status": "ok", "eleme... | ok | null | random | 6 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096915 | CCOC1CCc2cc(O)ccc2C1 | [
"heavy_atom_count",
"element_counts",
"formula",
"atom_at_index"
] | {
"atom_at_index": {
"k": 7
}
} | compute | REQUEST: Before I weigh this out I want the count of non hydrogen atoms, a per element breakdown, the molecular formula in Hill order, and what element sits at index 7.
STRUCTURE:
SMILES: CCOC1CCc2cc(O)ccc2C1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the r... | DERIVATION: Walk 0 C H3 1 C H2 2 O H0 3 C H1 4 C H2 5 C H2 6 c H0 7 c H1 8 c H0 9 O H1 10 c H1 11 c H1 12 c H0 13 C H2. Tally C12 H16 O2. Heavy 14. Closures: digit 1 joins 6 to 12, digit 2 joins 3 to 13. heavy_atom_count 14. element_counts from the tally. formula C12H16O2. index 7 is C.
```json
{"status": "ok", "heavy... | ok | null | canonical | 5 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096916 | O=C(O)C[C@H](NC(=O)c1ccc(NC(=O)NC2CC2)cc1)c1cccc(C(F)F)c1 | [
"element_counts",
"path_len",
"formula"
] | {
"path_len": {
"i": 26,
"j": 27
}
} | compute | REQUEST: Quick question about this structure. Can you give me the element counts with hydrogen included, how far apart atoms 26 and 27 are, and its molecular formula?
STRUCTURE:
SMILES: O=C(O)C[C@H](NC(=O)c1ccc(NC(=O)NC2CC2)cc1)c1cccc(C(F)F)c1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon... | DERIVATION: Walk 0 O H0 1 C H0 2 O H1 3 C H2 4 C H1 5 N H1 6 C H0 7 O H0 8 c H0 9 c H1 10 c H1 11 c H0 12 N H1 13 C H0 14 O H0 15 N H1 16 C H1 17 C H2 18 C H2 19 c H1 20 c H1 21 c H0 22 c H1 23 c H1 24 c H1 25 c H0 26 C H1 27 F H0 28 F H0 29 c H1. Tally C21 H21 F2 N3 O4. Heavy 30. Closures: digit 1 joins 16 to 18, digi... | ok | null | canonical | 2 | wwPDB CCD | A1AI9 | CC0-1.0 | train | null | null |
mp-10096917 | CC(C)CCOC(=O)C(CCC(C)C)C[N+](C)(C)C | [
"atom_at_index",
"path_len",
"formula",
"heavy_atom_count",
"bond_count"
] | {
"atom_at_index": {
"k": 2
},
"path_len": {
"i": 2,
"j": 6
}
} | compute | REQUEST: Setting up a reaction. I need which element is at index 2, how far apart 2 and 6 sit, the formula I should put on the vial, the number of non hydrogen atoms, and the total bonds in the structure.
STRUCTURE:
SMILES: CC(C)CCOC(=O)C(CCC(C)C)C[N+](C)(C)C
CONVENTIONS: Report the molecular formula in Hill notation... | DERIVATION: Walk 0 C H3 1 C H1 2 C H3 3 C H2 4 C H2 5 O H0 6 C H0 7 O H0 8 C H1 9 C H2 10 C H2 11 C H1 12 C H3 13 C H3 14 C H2 15 N H0 16 C H3 17 C H3 18 C H3. Tally C16 H34 N1 O2. Heavy 19. No ring closures. index 2 is C. path 2 to 6 via 2 1 3 4 5 6 is 5 bonds. formula C16H34NO2+. heavy_atom_count 19. bond_count 18.
... | ok | null | canonical | 8 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096918 | CCC(=O)OC1CSC(OP(=O)(O)O)C(C(=O)[O-])S1 | [
"path_len",
"element_counts",
"atom_at_index",
"bond_count",
"heavy_atom_count"
] | {
"atom_at_index": {
"k": 5
},
"path_len": {
"i": 8,
"j": 15
}
} | compute | REQUEST: I have a compound here and I need the shortest path between atoms 8 and 15, the element counts including hydrogen, which element sits at index 5, the bond count, and the heavy atom count.
STRUCTURE:
SMILES: CCC(=O)OC1CSC(OP(=O)(O)O)C(C(=O)[O-])S1
CONVENTIONS: Report the molecular formula in Hill notation, me... | DERIVATION: Walk 0 C H3 1 C H2 2 C H0 3 O H0 4 O H0 5 C H1 6 C H2 7 S H0 8 C H1 9 O H0 10 P H0 11 O H0 12 O H1 13 O H1 14 C H1 15 C H0 16 O H0 17 O H0 18 S H0. Tally C8 H12 O8 P1 S2. Heavy 19. Closures: digit 1 joins 5 to 18. path 8 to 15 via 8 14 15 is 2 bonds. element_counts from the tally. index 5 is C. bond_count 1... | ok | null | canonical | 1 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096919 | CCCc1ccc2c(c1)CCC2 | [
"element_counts",
"heavy_atom_count",
"path_len",
"formula",
"atom_at_index"
] | {
"atom_at_index": {
"k": 8
},
"path_len": {
"i": 8,
"j": 3
}
} | compute | REQUEST: Could you look at this and tell me the number of atoms of each element, how many heavy atoms are in it, the shortest path from atom 8 to atom 3, the formula for it, and which element occupies index 8?
STRUCTURE:
SMILES: CCCc1ccc2c(c1)CCC2
CONVENTIONS: Report the molecular formula in Hill notation, meaning ca... | DERIVATION: Walk 0 C H3 1 C H2 2 C H2 3 c H0 4 c H1 5 c H1 6 c H0 7 c H0 8 c H1 9 C H2 10 C H2 11 C H2. Tally C12 H16. Heavy 12. Closures: digit 1 joins 3 to 8, digit 2 joins 6 to 11. element_counts from the tally. heavy_atom_count 12. path 8 to 3 via 8 3 is 1 bonds. formula C12H16. index 8 is C.
```json
{"status": "o... | ok | null | canonical | 6 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096920 | CC(CCCCCCc1ccc2ncccc2c1)OP(=O)(O)O | [
"formula",
"atom_at_index",
"path_len",
"heavy_atom_count"
] | {
"atom_at_index": {
"k": 7
},
"path_len": {
"i": 5,
"j": 4
}
} | compute | REQUEST: Before I weigh this out I want the molecular formula in Hill order, what element sits at index 7, the steps between atom 5 and atom 4, and the count of non hydrogen atoms.
STRUCTURE:
SMILES: CC(CCCCCCc1ccc2ncccc2c1)OP(=O)(O)O
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, h... | DERIVATION: Walk 0 C H3 1 C H1 2 C H2 3 C H2 4 C H2 5 C H2 6 C H2 7 C H2 8 c H0 9 c H1 10 c H1 11 c H0 12 n H0 13 c H1 14 c H1 15 c H1 16 c H0 17 c H1 18 O H0 19 P H0 20 O H0 21 O H1 22 O H1. Tally C17 H24 N1 O4 P1. Heavy 23. Closures: digit 1 joins 11 to 16, digit 2 joins 8 to 17. formula C17H24NO4P. index 7 is C. pat... | ok | null | canonical | 5 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096921 | CCCON1CCCC(C(Cl)(Cl)Cl)CC1 | [
"element_counts",
"heavy_atom_count",
"path_len",
"atom_at_index"
] | {
"atom_at_index": {
"k": 1
},
"path_len": {
"i": 14,
"j": 2
}
} | compute | REQUEST: Before I weigh this out I want a per element breakdown, the count of non hydrogen atoms, the steps between atom 14 and atom 2, and what element sits at index 1.
STRUCTURE:
SMILES: CCCON1CCCC(C(Cl)(Cl)Cl)CC1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, the... | DERIVATION: Walk 0 C H3 1 C H2 2 C H2 3 O H0 4 N H0 5 C H2 6 C H2 7 C H2 8 C H1 9 C H0 10 Cl H0 11 Cl H0 12 Cl H0 13 C H2 14 C H2. Tally C10 H18 Cl3 N1 O1. Heavy 15. Closures: digit 1 joins 4 to 14. element_counts from the tally. heavy_atom_count 15. path 14 to 2 via 14 4 3 2 is 3 bonds. index 1 is C.
```json
{"status... | ok | null | canonical | 5 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096922 | CNC1CCC(C2CC2)CC(B(O)O)N1 | [
"atom_at_index",
"path_len",
"element_counts"
] | {
"atom_at_index": {
"k": 11
},
"path_len": {
"i": 0,
"j": 9
}
} | compute | REQUEST: Before I weigh this out I want what element sits at index 11, the steps between atom 0 and atom 9, and a per element breakdown.
STRUCTURE:
SMILES: CNC1CCC(C2CC2)CC(B(O)O)N1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the remaining elements alphabeti... | DERIVATION: Walk 0 C H3 1 N H1 2 C H1 3 C H2 4 C H2 5 C H1 6 C H1 7 C H2 8 C H2 9 C H2 10 C H1 11 B H0 12 O H1 13 O H1 14 N H1. Tally C10 H21 B1 N2 O2. Heavy 15. Closures: digit 1 joins 6 to 8, digit 2 joins 2 to 14. index 11 is B. path 0 to 9 via 0 1 2 14 10 9 is 5 bonds. element_counts from the tally.
```json
{"stat... | ok | null | canonical | 5 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096923 | C(C(C)NC(CC)=O)O | [
"heavy_atom_count",
"bond_count",
"element_counts",
"path_len",
"formula",
"atom_at_index"
] | {
"atom_at_index": {
"k": 5
},
"path_len": {
"i": 7,
"j": 2
}
} | compute | REQUEST: For my notebook I need the number of heavy atoms, the number of bonds, how many of each element there are, the bond distance from atom 7 to atom 2, the formula, and the atom at index 5.
STRUCTURE:
SMILES: C(C(C)NC(CC)=O)O
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydro... | DERIVATION: Walk 0 C H2 1 C H1 2 C H3 3 N H1 4 C H0 5 C H2 6 C H3 7 O H0 8 O H1. Tally C6 H13 N1 O2. Heavy 9. No ring closures. heavy_atom_count 9. bond_count 8. element_counts from the tally. path 7 to 2 via 7 4 3 1 2 is 4 bonds. formula C6H13NO2. index 5 is C.
```json
{"status": "ok", "heavy_atom_count": 9, "bond_co... | ok | null | random | 3 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096924 | C(C(=O)N(C)C)CSCC[Si](C)(CC)C | [
"formula",
"bond_count",
"heavy_atom_count",
"path_len"
] | {
"path_len": {
"i": 11,
"j": 1
}
} | compute | REQUEST: For my notebook I need the formula, the number of bonds, the number of heavy atoms, and the bond distance from atom 11 to atom 1.
STRUCTURE:
SMILES: C(C(=O)N(C)C)CSCC[Si](C)(CC)C
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the remaining elements alp... | DERIVATION: Walk 0 C H2 1 C H0 2 O H0 3 N H0 4 C H3 5 C H3 6 C H2 7 S H0 8 C H2 9 C H2 10 Si H0 11 C H3 12 C H2 13 C H3 14 C H3. Tally C11 H25 N1 O1 S1 Si1. Heavy 15. No ring closures. formula C11H25NOSSi. bond_count 14. heavy_atom_count 15. path 11 to 1 via 11 10 9 8 7 6 0 1 is 7 bonds.
```json
{"status": "ok", "form... | ok | null | random | 3 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096925 | c1c(ccc(c1)OC)CNc1c(-c2ccccc2O)nc2n1cc(cc2)F | [
"formula",
"bond_count",
"path_len",
"heavy_atom_count",
"atom_at_index"
] | {
"atom_at_index": {
"k": 1
},
"path_len": {
"i": 13,
"j": 6
}
} | compute | REQUEST: Before I weigh this out I want the molecular formula in Hill order, the bond count for the skeleton, the steps between atom 13 and atom 6, the count of non hydrogen atoms, and what element sits at index 1.
STRUCTURE:
SMILES: c1c(ccc(c1)OC)CNc1c(-c2ccccc2O)nc2n1cc(cc2)F
CONVENTIONS: Report the molecular formu... | DERIVATION: Walk 0 c H1 1 c H0 2 c H1 3 c H1 4 c H0 5 c H1 6 O H0 7 C H3 8 C H2 9 N H1 10 c H0 11 c H0 12 c H0 13 c H1 14 c H1 15 c H1 16 c H1 17 c H0 18 O H1 19 n H0 20 c H0 21 n H0 22 c H1 23 c H0 24 c H1 25 c H1 26 F H0. Tally C21 H18 F1 N3 O2. Heavy 27. Closures: digit 1 joins 0 to 5, digit 2 joins 12 to 17, digit ... | ok | null | random | 5 | wwPDB CCD | 9LX | CC0-1.0 | train | null | null |
mp-10096926 | n1cc(nc2c1cccc2)N=[N+]=[N-] | [
"path_len",
"heavy_atom_count",
"atom_at_index",
"bond_count",
"element_counts"
] | {
"atom_at_index": {
"k": 4
},
"path_len": {
"i": 10,
"j": 6
}
} | compute | REQUEST: For my notebook I need the bond distance from atom 10 to atom 6, the number of heavy atoms, the atom at index 4, the number of bonds, and how many of each element there are.
STRUCTURE:
SMILES: n1cc(nc2c1cccc2)N=[N+]=[N-]
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrog... | DERIVATION: Walk 0 n H0 1 c H1 2 c H0 3 n H0 4 c H0 5 c H0 6 c H1 7 c H1 8 c H1 9 c H1 10 N H0 11 N H0 12 N H0. Tally C8 H5 N5. Heavy 13. Closures: digit 1 joins 0 to 5, digit 2 joins 4 to 9. path 10 to 6 via 10 2 1 0 5 6 is 5 bonds. heavy_atom_count 13. index 4 is C. bond_count 14. element_counts from the tally.
```j... | ok | null | random | 3 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096927 | O=C([C@H]([C@H](CC)C)NC(C[C@@H]1[C@@H](C/C=C\CC)C(CC1)=O)=O)O | [
"path_len",
"heavy_atom_count",
"bond_count",
"atom_at_index"
] | {
"atom_at_index": {
"k": 11
},
"path_len": {
"i": 7,
"j": 6
}
} | compute | REQUEST: Setting up a reaction. I need how far apart 7 and 6 sit, the number of non hydrogen atoms, the total bonds in the structure, and which element is at index 11.
STRUCTURE:
SMILES: O=C([C@H]([C@H](CC)C)NC(C[C@@H]1[C@@H](C/C=C\CC)C(CC1)=O)=O)O
CONVENTIONS: Report the molecular formula in Hill notation, meaning c... | DERIVATION: Walk 0 O H0 1 C H0 2 C H1 3 C H1 4 C H2 5 C H3 6 C H3 7 N H1 8 C H0 9 C H2 10 C H1 11 C H1 12 C H2 13 C H1 14 C H1 15 C H2 16 C H3 17 C H0 18 C H2 19 C H2 20 O H0 21 O H0 22 O H1. Tally C18 H29 N1 O4. Heavy 23. Closures: digit 1 joins 10 to 19. path 7 to 6 via 7 2 3 6 is 3 bonds. heavy_atom_count 23. bond_c... | ok | null | random | 8 | wwPDB CCD | JAI | CC0-1.0 | train | null | null |
mp-10096928 | CC(C)COC(=O)N1C(CC(C)(C)C)COCCC1C(Cl)(Cl)Cl | [
"element_counts",
"atom_at_index",
"heavy_atom_count"
] | {
"atom_at_index": {
"k": 21
}
} | compute | REQUEST: Setting up a reaction. I need the element count including hydrogen, which element is at index 21, and the number of non hydrogen atoms.
STRUCTURE:
SMILES: CC(C)COC(=O)N1C(CC(C)(C)C)COCCC1C(Cl)(Cl)Cl
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the re... | DERIVATION: Walk 0 C H3 1 C H1 2 C H3 3 C H2 4 O H0 5 C H0 6 O H0 7 N H0 8 C H1 9 C H2 10 C H0 11 C H3 12 C H3 13 C H3 14 C H2 15 O H0 16 C H2 17 C H2 18 C H1 19 C H0 20 Cl H0 21 Cl H0 22 Cl H0. Tally C16 H28 Cl3 N1 O3. Heavy 23. Closures: digit 1 joins 7 to 18. element_counts from the tally. index 21 is Cl. heavy_atom... | ok | null | canonical | 8 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096929 | N#Cc1ccc(Cn2c3c(c4cc(Cl)ccc42)CCN(C(=O)CCc2cnc[nH]2)C3)cc1 | [
"path_len",
"formula",
"bond_count",
"atom_at_index"
] | {
"atom_at_index": {
"k": 28
},
"path_len": {
"i": 29,
"j": 7
}
} | compute | REQUEST: Setting up a reaction. I need how far apart 29 and 7 sit, the formula I should put on the vial, the total bonds in the structure, and which element is at index 28.
STRUCTURE:
SMILES: N#Cc1ccc(Cn2c3c(c4cc(Cl)ccc42)CCN(C(=O)CCc2cnc[nH]2)C3)cc1
CONVENTIONS: Report the molecular formula in Hill notation, meaning... | DERIVATION: Walk 0 N H0 1 C H0 2 c H0 3 c H1 4 c H1 5 c H0 6 C H2 7 n H0 8 c H0 9 c H0 10 c H0 11 c H1 12 c H0 13 Cl H0 14 c H1 15 c H1 16 c H0 17 C H2 18 C H2 19 N H0 20 C H0 21 O H0 22 C H2 23 C H2 24 c H0 25 c H1 26 n H0 27 c H1 28 n H1 29 C H2 30 c H1 31 c H1. Tally C25 H22 Cl1 N5 O1. Heavy 32. Closures: digit 1 jo... | ok | null | canonical | 8 | wwPDB CCD | Y23 | CC0-1.0 | train | null | null |
mp-10096930 | CC(C)(C)CC1C(CC2CC2)C(NC(=N)N)SC1N1CCOC1 | [
"atom_at_index",
"element_counts",
"bond_count",
"heavy_atom_count",
"path_len"
] | {
"atom_at_index": {
"k": 11
},
"path_len": {
"i": 2,
"j": 16
}
} | compute | REQUEST: Could you look at this and tell me which element occupies index 11, the number of atoms of each element, how many bonds it has, how many heavy atoms are in it, and the shortest path from atom 2 to atom 16?
STRUCTURE:
SMILES: CC(C)(C)CC1C(CC2CC2)C(NC(=N)N)SC1N1CCOC1
CONVENTIONS: Report the molecular formula i... | DERIVATION: Walk 0 C H3 1 C H0 2 C H3 3 C H3 4 C H2 5 C H1 6 C H1 7 C H2 8 C H1 9 C H2 10 C H2 11 C H1 12 N H1 13 C H0 14 N H1 15 N H2 16 S H0 17 C H1 18 N H0 19 C H2 20 C H2 21 O H0 22 C H2. Tally C17 H32 N4 O1 S1. Heavy 23. Closures: digit 1 joins 8 to 10, digit 2 joins 5 to 17, digit 3 joins 18 to 22. index 11 is C.... | ok | null | canonical | 6 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096931 | CC(C)COC(=O)C1CCNCCC1[O-] | [
"atom_at_index",
"formula",
"bond_count",
"heavy_atom_count",
"element_counts",
"path_len"
] | {
"atom_at_index": {
"k": 4
},
"path_len": {
"i": 7,
"j": 11
}
} | compute | REQUEST: Before I weigh this out I want what element sits at index 4, the molecular formula in Hill order, the bond count for the skeleton, the count of non hydrogen atoms, a per element breakdown, and the steps between atom 7 and atom 11.
STRUCTURE:
SMILES: CC(C)COC(=O)C1CCNCCC1[O-]
CONVENTIONS: Report the molecular... | DERIVATION: Walk 0 C H3 1 C H1 2 C H3 3 C H2 4 O H0 5 C H0 6 O H0 7 C H1 8 C H2 9 C H2 10 N H1 11 C H2 12 C H2 13 C H1 14 O H0. Tally C11 H20 N1 O3. Heavy 15. Closures: digit 1 joins 7 to 13. index 4 is O. formula C11H20NO3-. bond_count 15. heavy_atom_count 15. element_counts from the tally. path 7 to 11 via 7 13 12 11... | ok | null | canonical | 5 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096932 | CNC(=O)c1ccccc1OC(C)C | [
"bond_count",
"path_len",
"atom_at_index",
"heavy_atom_count",
"element_counts"
] | {
"atom_at_index": {
"k": 6
},
"path_len": {
"i": 2,
"j": 7
}
} | compute | REQUEST: Setting up a reaction. I need the total bonds in the structure, how far apart 2 and 7 sit, which element is at index 6, the number of non hydrogen atoms, and the element count including hydrogen.
STRUCTURE:
SMILES: CNC(=O)c1ccccc1OC(C)C
CONVENTIONS: Report the molecular formula in Hill notation, meaning carb... | DERIVATION: Walk 0 C H3 1 N H1 2 C H0 3 O H0 4 c H0 5 c H1 6 c H1 7 c H1 8 c H1 9 c H0 10 O H0 11 C H1 12 C H3 13 C H3. Tally C11 H15 N1 O2. Heavy 14. Closures: digit 1 joins 4 to 9. bond_count 14. path 2 to 7 via 2 4 5 6 7 is 4 bonds. index 6 is C. heavy_atom_count 14. element_counts from the tally.
```json
{"status"... | ok | null | canonical | 8 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096933 | CCNC(=O)C(C(=O)COC(C)=O)C(C(C)=O)(C(=O)OCC)c1nnco1 | [
"bond_count",
"atom_at_index",
"heavy_atom_count",
"path_len"
] | {
"atom_at_index": {
"k": 10
},
"path_len": {
"i": 2,
"j": 1
}
} | compute | REQUEST: I am checking a supplier record and I need the number of bonds in the skeleton, the atom at index 10 for the record, the heavy atoms total, and the bond distance between 2 and 1.
STRUCTURE:
SMILES: CCNC(=O)C(C(=O)COC(C)=O)C(C(C)=O)(C(=O)OCC)c1nnco1
CONVENTIONS: Report the molecular formula in Hill notation, ... | DERIVATION: Walk 0 C H3 1 C H2 2 N H1 3 C H0 4 O H0 5 C H1 6 C H0 7 O H0 8 C H2 9 O H0 10 C H0 11 C H3 12 O H0 13 C H0 14 C H0 15 C H3 16 O H0 17 C H0 18 O H0 19 O H0 20 C H2 21 C H3 22 c H0 23 n H0 24 n H0 25 c H1 26 o H0. Tally C16 H21 N3 O8. Heavy 27. Closures: digit 1 joins 22 to 26. bond_count 27. index 10 is C. h... | ok | null | canonical | 7 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096934 | CCCC(CCC(CC(C)(C)C)C(OC(C)=O)c1cc2cccnc2c(NCC)n1)C(=O)O | [
"path_len",
"atom_at_index",
"heavy_atom_count"
] | {
"atom_at_index": {
"k": 3
},
"path_len": {
"i": 19,
"j": 21
}
} | compute | REQUEST: Setting up a reaction. I need how far apart 19 and 21 sit, which element is at index 3, and the number of non hydrogen atoms.
STRUCTURE:
SMILES: CCCC(CCC(CC(C)(C)C)C(OC(C)=O)c1cc2cccnc2c(NCC)n1)C(=O)O
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the ... | DERIVATION: Walk 0 C H3 1 C H2 2 C H2 3 C H1 4 C H2 5 C H2 6 C H1 7 C H2 8 C H0 9 C H3 10 C H3 11 C H3 12 C H1 13 O H0 14 C H0 15 C H3 16 O H0 17 c H0 18 c H1 19 c H0 20 c H1 21 c H1 22 c H1 23 n H0 24 c H0 25 c H0 26 N H1 27 C H2 28 C H3 29 n H0 30 C H0 31 O H0 32 O H1. Tally C26 H39 N3 O4. Heavy 33. Closures: digit 1... | ok | null | canonical | 8 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096935 | OCC1SCC(N2CCOC2)C1B(O)O | [
"path_len",
"heavy_atom_count",
"atom_at_index"
] | {
"atom_at_index": {
"k": 4
},
"path_len": {
"i": 7,
"j": 1
}
} | compute | REQUEST: Could you look at this and tell me the shortest path from atom 7 to atom 1, how many heavy atoms are in it, and which element occupies index 4?
STRUCTURE:
SMILES: OCC1SCC(N2CCOC2)C1B(O)O
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the remaining elem... | DERIVATION: Walk 0 O H1 1 C H2 2 C H1 3 S H0 4 C H2 5 C H1 6 N H0 7 C H2 8 C H2 9 O H0 10 C H2 11 C H1 12 B H0 13 O H1 14 O H1. Tally C8 H16 B1 N1 O4 S1. Heavy 15. Closures: digit 1 joins 6 to 10, digit 2 joins 2 to 11. path 7 to 1 via 7 6 5 11 2 1 is 5 bonds. heavy_atom_count 15. index 4 is C.
```json
{"status": "ok"... | ok | null | canonical | 6 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096936 | CC(C)CCC1NC(NC2CCC2)C(CC2CCC2)NC1C(=O)OCC(C)C | [
"bond_count",
"formula",
"path_len",
"element_counts",
"heavy_atom_count"
] | {
"path_len": {
"i": 8,
"j": 23
}
} | compute | REQUEST: Could you look at this and tell me how many bonds it has, the formula for it, the shortest path from atom 8 to atom 23, the number of atoms of each element, and how many heavy atoms are in it?
STRUCTURE:
SMILES: CC(C)CCC1NC(NC2CCC2)C(CC2CCC2)NC1C(=O)OCC(C)C
CONVENTIONS: Report the molecular formula in Hill n... | DERIVATION: Walk 0 C H3 1 C H1 2 C H3 3 C H2 4 C H2 5 C H1 6 N H1 7 C H1 8 N H1 9 C H1 10 C H2 11 C H2 12 C H2 13 C H1 14 C H2 15 C H1 16 C H2 17 C H2 18 C H2 19 N H1 20 C H1 21 C H0 22 O H0 23 O H0 24 C H2 25 C H1 26 C H3 27 C H3. Tally C23 H43 N3 O2. Heavy 28. Closures: digit 1 joins 9 to 12, digit 2 joins 15 to 18, ... | ok | null | canonical | 6 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096937 | c1cc(cc([C@]2(C)[C@@H](F)COC(N)=N2)c1F)NC(c1ncc(C#N)cc1)=O | [
"path_len",
"atom_at_index",
"bond_count",
"formula",
"heavy_atom_count"
] | {
"atom_at_index": {
"k": 16
},
"path_len": {
"i": 20,
"j": 15
}
} | compute | REQUEST: For my notebook I need the bond distance from atom 20 to atom 15, the atom at index 16, the number of bonds, the formula, and the number of heavy atoms.
STRUCTURE:
SMILES: c1cc(cc([C@]2(C)[C@@H](F)COC(N)=N2)c1F)NC(c1ncc(C#N)cc1)=O
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon fir... | DERIVATION: Walk 0 c H1 1 c H1 2 c H0 3 c H1 4 c H0 5 C H0 6 C H3 7 C H1 8 F H0 9 C H2 10 O H0 11 C H0 12 N H2 13 N H0 14 c H0 15 F H0 16 N H1 17 C H0 18 c H0 19 n H0 20 c H1 21 c H0 22 C H0 23 N H0 24 c H1 25 c H1 26 O H0. Tally C18 H15 F2 N5 O2. Heavy 27. Closures: digit 1 joins 5 to 13, digit 2 joins 0 to 14, digit ... | ok | null | random | 3 | wwPDB CCD | 1H7 | CC0-1.0 | train | null | null |
mp-10096938 | CCCCc1c(OCC)cc(Br)c2nc3ccccc3nc12 | [
"path_len",
"bond_count",
"heavy_atom_count",
"element_counts"
] | {
"path_len": {
"i": 2,
"j": 12
}
} | compute | REQUEST: I am checking a supplier record and I need the bond distance between 2 and 12, the number of bonds in the skeleton, the heavy atoms total, and the count of each element on the label.
STRUCTURE:
SMILES: CCCCc1c(OCC)cc(Br)c2nc3ccccc3nc12
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbo... | DERIVATION: Walk 0 C H3 1 C H2 2 C H2 3 C H2 4 c H0 5 c H0 6 O H0 7 C H2 8 C H3 9 c H1 10 c H0 11 Br H0 12 c H0 13 n H0 14 c H0 15 c H1 16 c H1 17 c H1 18 c H1 19 c H0 20 n H0 21 c H0. Tally C18 H19 Br1 N2 O1. Heavy 22. Closures: digit 1 joins 14 to 19, digit 2 joins 4 to 21, digit 3 joins 12 to 21. path 2 to 12 via 2 ... | ok | null | canonical | 7 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096939 | NC(N)=NCCNC1CCC1 | [
"formula",
"element_counts",
"heavy_atom_count",
"path_len"
] | {
"path_len": {
"i": 10,
"j": 5
}
} | compute | REQUEST: Quick question about this structure. Can you give me its molecular formula, the element counts with hydrogen included, how many heavy atoms it has, and how far apart atoms 10 and 5 are?
STRUCTURE:
SMILES: NC(N)=NCCNC1CCC1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydro... | DERIVATION: Walk 0 N H2 1 C H0 2 N H2 3 N H0 4 C H2 5 C H2 6 N H1 7 C H1 8 C H2 9 C H2 10 C H2. Tally C7 H16 N4. Heavy 11. Closures: digit 1 joins 7 to 10. formula C7H16N4. element_counts from the tally. heavy_atom_count 11. path 10 to 5 via 10 7 6 5 is 3 bonds.
```json
{"status": "ok", "formula": "C7H16N4", "element_... | ok | null | canonical | 2 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096940 | O=P(O)(O)Oc1nn(C2CC2)c(OCC(F)(F)F)c1C1CCC1 | [
"atom_at_index",
"path_len",
"bond_count"
] | {
"atom_at_index": {
"k": 7
},
"path_len": {
"i": 20,
"j": 16
}
} | compute | REQUEST: I am checking a supplier record and I need the atom at index 7 for the record, the bond distance between 20 and 16, and the number of bonds in the skeleton.
STRUCTURE:
SMILES: O=P(O)(O)Oc1nn(C2CC2)c(OCC(F)(F)F)c1C1CCC1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen... | DERIVATION: Walk 0 O H0 1 P H0 2 O H1 3 O H1 4 O H0 5 c H0 6 n H0 7 n H0 8 C H1 9 C H2 10 C H2 11 c H0 12 O H0 13 C H2 14 C H0 15 F H0 16 F H0 17 F H0 18 c H0 19 C H1 20 C H2 21 C H2 22 C H2. Tally C12 H16 F3 N2 O5 P1. Heavy 23. Closures: digit 1 joins 8 to 10, digit 2 joins 5 to 18, digit 3 joins 19 to 22. index 7 is ... | ok | null | canonical | 7 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096941 | CC(=O)/C=C/c1ccc(O)cc1 | [
"bond_count",
"path_len",
"element_counts"
] | {
"path_len": {
"i": 9,
"j": 3
}
} | compute | REQUEST: I have a compound here and I need the bond count, the shortest path between atoms 9 and 3, and the element counts including hydrogen.
STRUCTURE:
SMILES: CC(=O)/C=C/c1ccc(O)cc1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the remaining elements alphab... | DERIVATION: Walk 0 C H3 1 C H0 2 O H0 3 C H1 4 C H1 5 c H0 6 c H1 7 c H1 8 c H0 9 O H1 10 c H1 11 c H1. Tally C10 H10 O2. Heavy 12. Closures: digit 1 joins 5 to 11. bond_count 12. path 9 to 3 via 9 8 7 6 5 4 3 is 6 bonds. element_counts from the tally.
```json
{"status": "ok", "bond_count": 12, "path_len": 6, "element... | ok | null | canonical | 1 | wwPDB CCD | 8MK | CC0-1.0 | train | null | null |
mp-10096942 | CCC(=O)CCN(C(C)CF)C(C)C(=O)O | [
"heavy_atom_count",
"formula",
"atom_at_index"
] | {
"atom_at_index": {
"k": 0
}
} | compute | REQUEST: I am checking a supplier record and I need the heavy atoms total, the molecular formula as written on a label, and the atom at index 0 for the record.
STRUCTURE:
SMILES: CCC(=O)CCN(C(C)CF)C(C)C(=O)O
CONVENTIONS: Report the molecular formula in Hill notation, meaning carbon first, hydrogen second, then the re... | DERIVATION: Walk 0 C H3 1 C H2 2 C H0 3 O H0 4 C H2 5 C H2 6 N H0 7 C H1 8 C H3 9 C H2 10 F H0 11 C H1 12 C H3 13 C H0 14 O H0 15 O H1. Tally C11 H20 F1 N1 O3. Heavy 16. No ring closures. heavy_atom_count 16. formula C11H20FNO3. index 0 is C.
```json
{"status": "ok", "heavy_atom_count": 16, "formula": "C11H20FNO3", "a... | ok | null | canonical | 7 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096943 | COc1ccc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 | [
"path_len",
"formula",
"heavy_atom_count",
"atom_at_index",
"bond_count"
] | {
"atom_at_index": {
"k": 13
},
"path_len": {
"i": 9,
"j": 25
}
} | compute | REQUEST: Quick question about this structure. Can you give me how far apart atoms 9 and 25 are, its molecular formula, how many heavy atoms it has, what element is at index 13, and how many bonds there are?
STRUCTURE:
SMILES: COc1ccc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1
CONVENTIONS: Report the molecular formul... | DERIVATION: Walk 0 C H3 1 O H0 2 c H0 3 c H1 4 c H1 5 c H0 6 C H0 7 O H0 8 C H2 9 N H0 10 C H0 11 O H0 12 N H1 13 C H0 14 c H0 15 c H1 16 c H1 17 c H1 18 c H1 19 c H1 20 c H0 21 c H1 22 c H1 23 c H1 24 c H1 25 c H1 26 C H0 27 O H0 28 c H1 29 c H1. Tally C24 H20 N2 O4. Heavy 30. Closures: digit 1 joins 14 to 19, digit 2... | ok | null | canonical | 2 | wwPDB CCD | O5J | CC0-1.0 | train | null | null |
mp-10096944 | Oc1c2c(cc(CC(OC)=O)c1[C@@H](CC(CC)O)O)C(=O)c1cccc(O)c1C2=O | [
"bond_count",
"atom_at_index",
"heavy_atom_count",
"path_len",
"element_counts"
] | {
"atom_at_index": {
"k": 20
},
"path_len": {
"i": 7,
"j": 22
}
} | compute | REQUEST: Working up a sample today. Please report the total bonds, which element is at position 20, the heavy atom total, the path length between atoms 7 and 22, and the counts of each element.
STRUCTURE:
SMILES: Oc1c2c(cc(CC(OC)=O)c1[C@@H](CC(CC)O)O)C(=O)c1cccc(O)c1C2=O
CONVENTIONS: Report the molecular formula in H... | DERIVATION: Walk 0 O H1 1 c H0 2 c H0 3 c H0 4 c H1 5 c H0 6 C H2 7 C H0 8 O H0 9 C H3 10 O H0 11 c H0 12 C H1 13 C H2 14 C H1 15 C H2 16 C H3 17 O H1 18 O H1 19 C H0 20 O H0 21 c H0 22 c H1 23 c H1 24 c H1 25 c H0 26 O H1 27 c H0 28 C H0 29 O H0. Tally C22 H22 O8. Heavy 30. Closures: digit 1 joins 1 to 11, digit 2 joi... | ok | null | random | 4 | wwPDB CCD | AKV | CC0-1.0 | train | null | null |
mp-10096945 | C1C(Oc2c(nc(OC(C)C)c(CC3CCC3)n2)N=[N+]=[N-])C1 | [
"formula",
"atom_at_index",
"path_len",
"element_counts"
] | {
"atom_at_index": {
"k": 9
},
"path_len": {
"i": 13,
"j": 19
}
} | compute | REQUEST: Could you look at this and tell me the formula for it, which element occupies index 9, the shortest path from atom 13 to atom 19, and the number of atoms of each element?
STRUCTURE:
SMILES: C1C(Oc2c(nc(OC(C)C)c(CC3CCC3)n2)N=[N+]=[N-])C1
CONVENTIONS: Report the molecular formula in Hill notation, meaning carb... | DERIVATION: Walk 0 C H2 1 C H1 2 O H0 3 c H0 4 c H0 5 n H0 6 c H0 7 O H0 8 C H1 9 C H3 10 C H3 11 c H0 12 C H2 13 C H1 14 C H2 15 C H2 16 C H2 17 n H0 18 N H0 19 N H0 20 N H0 21 C H2. Tally C15 H21 N5 O2. Heavy 22. Closures: digit 1 joins 13 to 16, digit 2 joins 3 to 17, digit 3 joins 0 to 21. formula C15H21N5O2. index... | ok | null | random | 6 | scaffold_enumerator | CC0-1.0 | train | null | null | |
mp-10096946 | C(C(=O)[O-])CNS(C(N=[N+]=[N-])CN1CCCC1)(=O)=O | [
"atom_at_index",
"path_len",
"bond_count",
"formula",
"heavy_atom_count",
"element_counts"
] | {
"atom_at_index": {
"k": 14
},
"path_len": {
"i": 17,
"j": 12
}
} | compute | REQUEST: Before I weigh this out I want what element sits at index 14, the steps between atom 17 and atom 12, the bond count for the skeleton, the molecular formula in Hill order, the count of non hydrogen atoms, and a per element breakdown.
STRUCTURE:
SMILES: C(C(=O)[O-])CNS(C(N=[N+]=[N-])CN1CCCC1)(=O)=O
CONVENTIONS... | DERIVATION: Walk 0 C H2 1 C H0 2 O H0 3 O H0 4 C H2 5 N H1 6 S H0 7 C H1 8 N H0 9 N H0 10 N H0 11 C H2 12 N H0 13 C H2 14 C H2 15 C H2 16 C H2 17 O H0 18 O H0. Tally C9 H16 N5 O4 S1. Heavy 19. Closures: digit 1 joins 12 to 16. index 14 is C. path 17 to 12 via 17 6 7 11 12 is 4 bonds. bond_count 19. formula C9H16N5O4S-.... | ok | null | random | 5 | scaffold_enumerator | CC0-1.0 | train | null | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.