task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C(N1C[C@H](c2ccccc2)OCC1)=O)CC(=O)N1CCOCC1
### Response:
O=C(CCC(=O)N1CCO[C@@H](c2ccccc2)C1)N1CCOCC1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
FC(F)COc1ccc(CN2CC[NH+](C[C@H]3CCOC3)CC2)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]([S@@](Cc1ncc(Cl)n1C)=O)(C)C(Nc1cccc(C)c1C)=O
### Response:
Cc1cccc(NC(=O)[C@@H](C)[S@](=O)Cc2ncc(Cl)n2C)c1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c(SCC(Nc2cccc(c2)Cl)=O)n[nH]c1N/N=C/c1ccc(C)cc1
### Response:
Cc1ccc(/C=N/Nc2nc(SCC(=O)Nc3cccc(Cl)c3)n[nH]2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1N(CCC(C)C1)C([C@H](S(=O)(=O)c1cc(ccc1C)C)C)=O
### Response:
Cc1ccc(C)c(S(=O)(=O)[C@H](C)C(=O)N2CCC(C)CC2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C1N[C@H](c2cccc(Oc3ccccc3)c2)Oc2ccccc21
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC1CC1
Fragment 2: [1*]C(=O)c1ccccc1
### Response:
O=C(NC1CCN(C(=O)N[C@@H]2CC[NH+](CC3CC3)C2)CC1)c1ccccc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCn1nc(C(C)C)cc1C(=O)N1CCC[C@H](OCc2ccccn2)C1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC(C)(NC([C@H](NC(NCCc1ccc(cc1)CC)=O)C)=O)C
### Response:
CCc1ccc(CCNC(=O)N[C@H](C)C(=O)NC(C)(C)C)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1csc([14*])n1
Fragment 2: [14*]c1cc2ccccc2n1C
### Response:
CSc1ccccc1NC(=O)c1csc(-c2cc3ccccc3n2C)n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Nc1nnc(SCC(=O)Nc2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)s1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CCN(C(=O)C[NH2+][C@](C)(CO)C1CCCCC1)[C@@H]1CCS(=O)(=O)C1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COC(=O)[C@@H]1CN(C(=O)c2cnns2)C[C@H]1C
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(ccc(c1OC(=O)c1c(C)ccc(c1)S(=O)(C)=O)C)[N+](=O)[O-]
### Response:
Cc1ccc([N+](=O)[O-])cc1OC(=O)c1cc(S(C)(=O)=O)ccc1C |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@H]([NH2+]Cc1cn(-c2ccccc2)nn1)c1cnn(C)c1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cn1nccc1C(=O)N1CCC(c2nnc(C[NH+](C)C)n2C2CC2)CC1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1nc(SCC(=O)N(C)Cc2cnn(Cc3ccccc3)c2)c2c(C)c(C)sc2n1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCCOc1ccc(N2CC[C@H](CO)C2)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
Cc1ccccc1CCNC(=O)[C@@H](C)NC(=O)C1CCCC1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NC1=C[C@@H]2N=CC=C2C=C1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)c1nnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCOCC2)s1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CN(C[C@H]1CC[NH+](C)C1)C(=O)CCl
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cccc(NC(=O)N[C@@H]2COc3ccccc3C2)c1C
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COCc1nc(C)c(C(=O)N[C@H]2CCCc3ccc(F)cc32)s1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCc1cc(OCc2cccc(C)n2)c(C(=O)[O-])s1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(=O)N1CCCN(C(=O)NCCCc2nc3ccccc3s2)CC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)(C)OC(=O)N1CC[C@H](c2nc(Cc3ccc(F)cc3)no2)C1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@@H]1CO[C@H](C)CN1[C@H](C[NH3+])CC(=O)NC(C)C
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
Cc1cccc([C@H](O)C[C@@H]2CCCCC[NH2+]2)c1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1n(C)nc(c1CCC(NCC1CCN(c2cc[nH+]cc2)CC1)=O)C
### Response:
Cc1nn(C)cc1CCC(=O)NCC1CCN(c2cc[nH+]cc2)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [6*]C(=O)N/N=C/c1cc(Br)ccc1O
Fragment 2: [3*]OCC
### Response:
CCOc1ccc(C2=C[C@H](C(=O)N/N=C/c3cc(Br)ccc3O)N=N2)cc1OC |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cc(NC(=O)[C@H](C)Sc2ccccc2Cl)cc(OC)c1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
O=C(CCSc1ccccn1)Nc1ccc(OC(F)F)c(Cl)c1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CNC([C@H]1NC(=O)c1nc(oc1)COc1cc2nc(sc2cc1)C)=O
### Response:
Cc1nc2cc(OCc3nc(C(=O)N[C@H]4CCNC4=O)co3)ccc2s1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NC[C@@H]1Cc2ccccc21)Nc1ccc2c(c1)COC2
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC(OC(=O)[C@@H]1[NH+](C(C)C)CCC1)C
### Response:
CC(C)OC(=O)[C@H]1CCC[NH+]1C(C)C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(C(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1)[C@H]1CCCc2c1cnn2C
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CN(S(=O)(c2ccc(F)cc2)=O)CCN1Cc1oc2cc(Cl)ccc2n1
### Response:
O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2nc3ccc(Cl)cc3o2)CC1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COc1ccc(CC/N=C/[C@H]2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1(C)CN(c2ccc(CC#N)cc2)C1=O
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(COc1ccccc1)NC[C@@H]1Cc2cc(-c3cnccn3)ccc2O1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CCCOc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccncc2)c1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=S(=O)(N[C@@H]1CCCOc2ccc(F)cc21)c1ccc2c(c1)OCCCO2
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1cccc(/C=C(\C[NH2+]C(C)C)C(C)C)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Nc1ccc(Oc2cncnc2)nc1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1C
Fragment 2: [5*]N1CCC[C@H]1[13*]
### Response:
Cc1ccccc1[C@@H]1CCCN1C(=O)c1cc(C#N)cs1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1CC[C@@H](CO)C[NH+]1Cc1ccn(Cc2ccccc2)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
CCn1c(N2CCC[C@@H](C(=O)NC3CCCC3)C2)[nH+]c2ccccc21
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccccc1
Fragment 2: [1*]C(=O)C[4*]
### Response:
O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(Cc2ccccc2)CC1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CS[C@H]1CC[C@H](NC(=O)c2ccc(N3CCNC3=O)cc2)C1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(CN2CCO[C@H]3CC[C@@H](OC)C[C@@H]32)cc1SC
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1nc(C)c([C@H](C)[NH+](C)Cc2cc3c(cc2O)OCO3)s1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CN(C(=O)O1)c1ccc([C@H](N[C@@H]2C(=O)N(C3CCCCC3)CC2)C)cc1
### Response:
C[C@@H](N[C@H]1CCN(C2CCCCC2)C1=O)c1ccc(N2CCOC2=O)cc1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O=C(COc1ccc2ccccc2c1)Nc1ccc(SC(F)F)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12ccccc2=[NH+]C(SCc2ccccn2)[NH+]=1
### Response:
c1ccc(CSC2[NH+]=c3ccccc3=[NH+]2)nc1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
O=C(COc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C[C@H]1C(=O)N2CCC[C@@H]2c2nc([14*])nn21
Fragment 2: [16*]c1ccccc1
### Response:
O=C1[C@H](Cc2nc3ccccc3o2)n2nc(-c3ccccc3)nc2[C@H]2CCCN12 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*][C@@H]1CC[C@@H](C[NH3+])[C@H]([15*])C1
Fragment 2: [11*]Sc1ccncc1
### Response:
CCC(C)(C)[C@@H]1CC[C@@H](C[NH3+])[C@H](Sc2ccncc2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cc(C)c(C)cc1C=O
Fragment 2: [3*]OS(=O)(=O)c1c[nH]c2nccc(Cl)c12
### Response:
Cc1cc(C=O)c(OS(=O)(=O)c2c[nH]c3nccc(Cl)c23)cc1C |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOc1ccccc1NC(=O)c1c(Cl)cnn1C
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC[C@@H]1COC2(CCCCC2)O1
Fragment 2: [3*]OCC
### Response:
CCOc1ccc(CC(=O)NC[C@@H]2COC3(CCCCC3)O2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(CC[NH+](CC1)CC(NC1[C@H]([NH+]=c2cc(C)ccc=12)C(OC)=O)=O)c1c(cccc1)F
### Response:
COC(=O)[C@H]1[NH+]=c2cc(C)ccc2=C1NC(=O)C[NH+]1CCN(c2ccccc2F)CC1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(Cc3c(F)cccc3F)C3CCCC3)cc2)C[C@H](C)O1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1ccc(NC(=O)Cn2nc3ccc(SC(C)(C)C)nn3c2=O)cc1C
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[NH+](C)CC(C)(C)CN1CCN(c2nc(-c3ccccc3)no2)CC1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C[C@H](C)C[NH2+]Cc1ncc(-c2ccccc2)s1)O
### Response:
C[C@@H](CCO)C[NH2+]Cc1ncc(-c2ccccc2)s1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(NC(C(Nc1c(cc(F)cc1)Cl)=O)=O)CC
### Response:
CCCNC(=O)C(=O)Nc1ccc(F)cc1Cl |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=Cc1cc2c(Cl)cncc2s1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(Cc1cccc2cccnc12)N(C1CC1)[C@H]1CCS(=O)(=O)C1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[C@H]1CCN(C(=O)NC2CC[NH+](CCc3ccncc3)CC2)C[C@H]1O
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1nc(C)c([14*])s1
Fragment 2: [4*]CCC[8*]
### Response:
Cc1nnc(CCC[NH+](C)[C@H](C)c2sc(C(C)C)nc2C)o1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(c(OC)ccc(S(=O)(N(C)C)=O)c1)NC(c1c(c(Cl)c(Cl)cn1)Cl)=O
### Response:
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ncc(Cl)c(Cl)c1Cl |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCNC(=O)c1ccc(C)c(NC(=O)[C@H]2COc3cc(OC)ccc3C2)c1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc([C@H](C)N(C)C(=O)[C@H](C)c2ccsc2)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
C[C@H](c1ccc(NC(=O)c2c(O)cccc2O)cc1)N1CCOCC1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CC[NH+](C)Cc1cccc(CNC(=O)NC2CC[NH+](C3CC3)CC2)c1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)Nc1cnn(C[C@H]2CCCO2)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)C[NH2+]C[C@@]1(C[NH+]2CCC(C)(C)C2)CCCOC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc2c(c1)NC(=O)c1cccnc1N2
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)[C@H]1CCCc2ccccc21
Fragment 2: [16*]c1ccccc1F
### Response:
CN(C(=O)CSc1nnc(-c2ccccc2F)n1C)[C@H]1CCCc2ccccc21 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[C@@H]1C(=O)NCC(=O)N1C[C@@H]1CN(C)CCO1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ccc1NS(c1ccc(cc1)OC)(=O)=O)-c1c[nH+]c2CCCn21
### Response:
COc1ccc(S(=O)(=O)Nc2ccc(-c3c[nH+]c4n3CCC4)cc2)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOC(=O)[C@H]1CCCN(C(=O)c2ccco2)C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc(-c2csc(n2)NC(=O)[C@H](CS(=O)(C)=O)C)c(F)c1
### Response:
C[C@@H](CS(C)(=O)=O)C(=O)Nc1nc(-c2ccccc2F)cs1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
Cc1noc2nc(-c3ccccc3F)cc(C(=O)N(C)[C@@H](C)c3cccs3)c12
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@@H]([8*])CC(=O)OC
Fragment 2: [16*]c1ccccc1
### Response:
CCn1nc(C)c(NC(=O)N[C@H](CC(=O)OC)c2ccccc2)c1C |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
Cc1ccc(CCCCC(=O)Nc2cn(C)c(=O)cc2C)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(C(=O)/C(=C/c2c([N+](=O)[O-])cccc2)C#N)CCCC1
### Response:
N#C/C(=C\c1ccccc1[N+](=O)[O-])C(=O)N1CCCC1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1ncc(CNc2ccc(-n3ccnc3C)cc2)cn1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COCCNc1ncccc1-c1nc(-c2ccc(OC)cc2)no1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C([C@H](c1noc([C@@H]2CCCN(C2)C(C2CCCC2)=O)n1)C)C
### Response:
CC[C@@H](C)c1noc([C@@H]2CCCN(C(=O)C3CCCC3)C2)n1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(C(=O)C(=O)Nc2cncc(-c3nnc([S-])n3C)c2)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(O[C@H](C)C(Nc1c(n(ccc1)Cc1ccccc1)=O)=O)C
### Response:
CCO[C@H](C)C(=O)Nc1cccn(Cc2ccccc2)c1=O |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H](CCN1CCOCC1)[NH2+][C@H]1CCc2cc(Br)ccc2C1
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@@H]([NH2+]Cc1cccc(NC(=O)[C@@H]2CCCO2)c1)c1cccs1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C(N(C)C)=O)Sc1scc(-c2ccc(C)cc2)n1
### Response:
Cc1ccc(-c2csc(SCC(=O)N(C)C)n2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1(C(C)(C)C)c2c([nH]/c1=N\C(c1onc(C)c1)=O)cccc2
### Response:
Cc1cc(C(=O)/N=c2\[nH]c3ccccc3n2C(C)(C)C)on1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1noc(CN2CCOC[C@@H]2C2CC2)n1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(c1ccc(=O)n(-c2ccccc2)n1)N1C[C@H]2CCC[C@@H]2C1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1C[C@@H]([15*])CC[C@@H]1C
Fragment 2: [6*]C(N)=O
### Response:
C[C@H]1CC[C@H](C(N)=O)CN1C(=O)/C=C/c1ccc(Br)o1 |
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