task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [12*]S(=O)(=O)/C=C/c1ccccc1Cl
Fragment 2: [16*]c1cccc(C)c1[16*]
### Response:
Cc1cccc([N-]S(=O)(=O)/C=C/c2ccccc2Cl)c1C(=O)[O-] |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1sc(NC(=O)C[NH+](C)Cc2ccc(F)cc2)c(C)c1C
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1cccc2cc(C[NH2+]CCc3ccccc3C)c(=O)[nH]c12
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Clc1cccc(c1)CNC(=O)c1cc(c(cc1)OC)OC1CCN(CC1)C(=O)C
### Response:
COc1ccc(C(=O)NCc2cccc(Cl)c2)cc1OC1CCN(C(C)=O)CC1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cn1cc(C(=O)NCCCc2ccccc2)cn1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1Cl
Fragment 2: [9*]n1cc([16*])cn1
### Response:
O[C@H]1CCCCC[C@H]1n1cc(-c2ccccc2Cl)cn1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
O=C(OCc1ccccn1)[C@@H]1COc2ccccc21
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cccc(c1)OCCOCCn1c(c2c(nc1)cc(cc2)F)=O
### Response:
O=c1c2ccc(F)cc2ncn1CCOCCOc1ccccc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(C(=O)OC)c(ccc1)NCN1C(=O)/C(SC1=O)=C\c1ccc(cc1)F
### Response:
COC(=O)c1ccccc1NCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12c(cc(cn2)NC(=O)c2ccc(C(=O)OC(C)(C)C)cc2)c(nn1C)C
### Response:
Cc1nn(C)c2ncc(NC(=O)c3ccc(C(=O)OC(C)(C)C)cc3)cc12 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H]1[NH2+]CC[C@@H]1C(=O)N1C[C@H](O)C[C@@H]1C(N)=O
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc([C@@H](C[NH3+])S[C@H](C)CCO)cc1
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(Cl)ccccc1-c1nc(CC(=O)N([C@H]2CCS(=O)(=O)C2)CC=C)cs1
### Response:
C=CCN(C(=O)Cc1csc(-c2ccccc2Cl)n1)[C@H]1CCS(=O)(=O)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCc1ccc2oc(=O)cc(C[NH+]3CCN(Cc4cc(C=O)ccc4OC)CC3)c2c1
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccccc1CCNC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCC#C
Fragment 2: [5*]N1CCC([15*])([15*])C1
### Response:
C#CCNCC(=O)N1CC[C@](CCC)(C(=O)[O-])C1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(C)NC(=O)CCNC(=O)N(C)[C@@H](C)c1cccc(Cl)c1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc2scnc2c1
Fragment 2: [1*]C(=O)c1ccc(S([12*])(=O)=O)cc1
### Response:
C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4scnc4c3)cc2)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc(C)cc(NC(=O)C(=O)NCc2ncc(C)s2)c1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(c(Br)cc(NC(NCCCN2CCOCC2)=O)cc1)C
### Response:
Cc1ccc(NC(=O)NCCCN2CCOCC2)cc1Br |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1(c(c([nH+]cc1)N1CC[NH+](CC1)C/C=C/c1ccccc1)=O)CC
### Response:
CCn1cc[nH+]c(N2CC[NH+](C/C=C/c3ccccc3)CC2)c1=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CC[C@@H](SCC)C[C@@H]1NC(N1CCC(OC[C@H]2OCCCC2)CC1)=O
### Response:
CCS[C@@H]1CCC[C@@H](NC(=O)N2CCC(OC[C@@H]3CCCCO3)CC2)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C([O-])C[C@H]1C(=O)NCCN1C(=O)CC1CCCC1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
CCn1c(=O)c2ccccc2n(CC(=O)Nc2c(F)cccc2F)c1=O
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cn1ncnc1CNC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCO2
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C1C[C@H](CN1CCc1cc(ccc1)Cl)NC1CC[NH+](C)CC1
### Response:
C[NH+]1CCC(N[C@@H]2CC(=O)N(CCc3cccc(Cl)c3)C2)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1cccc(F)c1
Fragment 2: [16*]c1cccc(F)c1
### Response:
C#CCOc1cccc(F)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(C(=O)NCCNC(=O)c2cc(F)cc3[nH]cnc23)cc1F
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
O=C(COc1cccc[n+]1[O-])Nc1cccc(Oc2ccccc2)c1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(Cc1ccc[nH]1)N(Cc1ccccc1)C[C@H](O)c1ccco1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CSc1ccc(C(=O)/C=C/c2ccsc2)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CC(C)OC(=O)[C@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@H](C(N)=O)[C@@H]1c1ccccc1C(F)(F)F
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
N#Cc1ccc(S(=O)(=O)CCN2CCCc3ccccc32)cc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1n[nH]c([14*])n1
Fragment 2: [5*]Nc1ccc2c(c1)OCCO2
### Response:
CC(C)c1nc(C(=O)Nc2ccc3c(c2)OCCO3)n[nH]1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NC[C@H]1CCOC1)Nc1cccc(-c2cccs2)c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc2c(c1)N([5*])CC2
Fragment 2: [5*]NCC
### Response:
CCNC(=O)N1CCc2ccc(NC(=O)N3CC[NH+](C4CC4)CC3)cc21 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)Nc1ccccc1C(=O)NC1CCCC1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCC2)SC1=S
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OC(F)(F)F
Fragment 2: [4*]CCc1ccc([16*])cc1
### Response:
CS(=O)(=O)NCCc1ccc(OC(F)(F)F)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN(Cc1cc(-c2ccccc2)n[nH]1)c1ncccn1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
ClC[C@H](Cl)C[n+]1ccccc1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(C)(C)c1ccc(cn1)C(=O)N1[C@H](Cc2c1cccc2)C(OC)=O
### Response:
COC(=O)[C@H]1Cc2ccccc2N1C(=O)c1ccc(N(C)C)nc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COCc1cccc2c1C[C@H](C)[C@@H]2[NH3+]
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CS(=O)(=O)NCc1cccc(NC(=O)c2cccc(F)c2)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH+](C)CCN(C(=O)c1ccc(Br)cc1)c1nc2cc3c(cc2s1)OCCO3
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
C[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)c(C(=O)[O-])c1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(NC(=O)C(=O)N[C@@H](C)c2nc(C)cs2)c2ncccc2c1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[NH2+][C@@H]1CC[C@@H](n2ccnc2-c2cccs2)C1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1ccncc1N1CC[NH+]2CCC[C@@H]2C1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCNc1cc(C(=O)N2CCO[C@@H](C#N)C2)ccn1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC(CC)n1ccc(C[C@@H](CO)c2ccc(F)cc2)n1
### Response:
5 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCN(C)c1ccc(C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)cc1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1cccc(N2C(=O)[C@H]3CCC[NH+]3[C@@H]2c2ccc(C)cc2)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(c2ccc(c(C)c2)C)C[C@H](CC1=O)C(NCC1CCN(CC1)C(OC)=O)=O
### Response:
COC(=O)N1CCC(CNC(=O)[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC=C
Fragment 2: [5*]N([5*])Cc1ccc(OC)cc1
### Response:
C=CCN(Cc1ccc(OC)cc1)C(=O)Nc1c(C)nn(CC)c1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1c(C(=O)Nc2cc(C(C)(C)C)nn2C)nnn1-c1ccccc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
NNC(=O)[C@@H]1CC[C@H](CSc2cccc(F)c2)O1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1([C@@H]2OC[C@@H]([NH2+][C@H]2CC)CC)ccccc1
### Response:
CC[C@H]1CO[C@@H](c2ccccc2)[C@H](CC)[NH2+]1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1[nH+]c(C2CCN(C(=O)CCn3cc[nH+]c3C)CC2)nc(N2CCOCC2)c1C
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)c3snnc3C)cc2)c1C
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H](N[5*])[C@@H](C)CC
Fragment 2: [16*]c1ccccc1
### Response:
CC[C@H](C)[C@H](NC(N)=O)C(=O)NCC1(c2ccccc2)CCC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H]1CN(C(=O)c2ccc(I)cc2)CC[C@@H]1[NH3+]
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cc(OC)c(C(=O)COc2ccc(C)cc2N)cc1OC
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(OCC(Nc2sc3CCCCc3c2C(=O)N)=O)c(ccc(C)c1)C
### Response:
Cc1ccc(C)c(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC[C@H]1CCC[NH2+]C1
Fragment 2: [3*]Oc1ncccc1C#N
### Response:
N#Cc1cccnc1OCC[C@H]1CCC[NH2+]C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(c1cccc(=O)[nH]1)N1CCC(c2cc(Cc3ccccc3)n[nH]2)CC1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cncc(n1)CO)Oc1c(OC)cc(cc1)C
### Response:
COc1cc(C)ccc1Oc1cncc(CO)n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(C)c1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)CS2)cc1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cc1ccc(cc1O)CC(NNC(=O)CCSc1ccc(F)cc1)=O
### Response:
Cc1ccc(CC(=O)NNC(=O)CCSc2ccc(F)cc2)cc1O |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C=C(Cl)CNCc1cc(C)c(F)c(C)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(Cc1ccc(OC(F)F)cc1)N1CCc2c(F)ccc(F)c2C1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1(NC(=O)NC[C@H](O)c2ccc(cc2)F)CC[NH+](Cc2ccccn2)CC1
### Response:
O=C(NC[C@H](O)c1ccc(F)cc1)NC1CC[NH+](Cc2ccccn2)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [3*]OCC
### Response:
CCOC(=O)CN(C(=O)[C@H]1C[C@@H]1C)c1ccc(F)cc1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CC(=O)Nc1cc(C(=O)Nc2ccccc2C(=O)C(C)C)ccc1C
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)c1C
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC(C)c1ccccc1-n1c(S[C@H](C)C(=O)NC(N)=O)nnc1-c1ccc(Cl)cc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
O=C(CSc1nnc(NC(=O)C2CCC2)s1)c1ccc(F)cc1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC1CCN(S(=O)(=O)N2CCC[C@@H]2c2ccco2)CC1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)(C)[NH2+]Cc1cccc(Oc2ncccn2)c1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
COC(=O)c1ccc(OC(=O)c2ccn(-c3cccc(Cl)c3)n2)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)N1CC([15*])C1
Fragment 2: [1*]C(=O)C[8*]
### Response:
CC(C)(C)OC(=O)N1CC(CC(=O)N2CCCC[C@H]([NH+]3CCCC3)C2)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)[C@@H](C)NC(=O)N[C@H](C)C(=O)NCc1ccco1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12c(CCC(O[C@H](C(Nc3ccc(cc3)C)=O)C)=O)c[nH]c1cccc2
### Response:
Cc1ccc(NC(=O)[C@H](C)OC(=O)CCc2c[nH]c3ccccc23)cc1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
COc1ccc(NC(=O)C[C@@H](C)S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H]1CN(C(=O)N[C@@H](C)c2nc(-c3ccc(Cl)cc3)no2)C[C@H](C)O1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CCCC[C@@H]1[13*]
Fragment 2: [1*]C(=O)[C@@H]([4*])C
### Response:
C[C@@H](C(=O)NCc1ccco1)[NH+]1CCCC[C@@H]1C(=O)[O-] |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cccc(C[NH+](C)CC(=O)Nc2ccccc2Br)c1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CCN(CC)c1ncnc(OC2CCCCC2)c1N
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@@H]1CCCO1
Fragment 2: [16*]c1ccc(Br)cc1
### Response:
O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccc(Br)cc2)oc1NC[C@@H]1CCCO1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H](Nc1ccc(S(=O)(=O)N2CCCCC2)cn1)[C@@H](C)CO
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(OCC#N)cc(cc1)CC(=O)N(C)Cc1ccccc1-c1ccccc1
### Response:
CN(Cc1ccccc1-c1ccccc1)C(=O)Cc1cccc(OCC#N)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H]1C[C@@H]([NH3+])CN(c2ccc(F)cc2[N+](=O)[O-])C1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1CCCC[C@H]1[NH2+][C@@H]1CCN(C2CCCCC2)C1=O
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(-c2ncnc(Cl)c2C=O)c(C)c1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@H]1CCCO[C@@H]1[13*]
Fragment 2: [16*]c1ccccc1
### Response:
O=C(N[C@H]1CC[NH2+]C1)[C@H]1CCCO[C@@H]1c1ccccc1 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
Cc1ccccc1Cc1nnc(NC(=O)C[C@H]2C[NH2+]CCO2)s1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCN(C(=O)c1cnc([C@H]2CCCO2)s1)c1ccncc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cscc1[C@@H](O)[C@@H](C[NH3+])c1ccc(Cl)c(Cl)c1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1Cl
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1Oc2c(cc(C(=O)N3C[C@H](C)[C@@H](C(=O)OC)C3)cc2)C1
### Response:
COC(=O)[C@H]1CN(C(=O)c2ccc3c(c2)CCO3)C[C@@H]1C |
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