task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCC[C@@H]1[13*]
Fragment 2: [1*]C(=O)c1ccc2c(c1)CCCN2[5*]
### Response:
CS(=O)(=O)N1CCCc2cc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)ccc21 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCC1(C(=O)[O-])CCN(c2nc[nH+]c3c2CCCC3)CC1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CN(c2c(C#N)cccn2)CCN1[C@H](C)c1cc([N+](=O)[O-])ccc1
### Response:
C[C@H](c1cccc([N+](=O)[O-])c1)N1CCN(c2ncccc2C#N)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1CC(C(=O)Nc2ccc(C(=O)NC3CCCC3)cc2)C[C@H](C)O1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
O=C1CC[C@@H](C(=O)N[C@H]2CCSc3c(F)cccc32)O1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCCn1ncc(C(=O)N[C@H](c2ccc(C)cc2)c2cccnc2)c1C
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C1NCCN1C(=O)Cn1cnc2n(ncc2c1=O)-c1cc(cc(c1)C)C
### Response:
Cc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)N4CCNC4=O)cnc32)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [5*]N1CCN([5*])CC1
### Response:
CC[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CO[C@@H]1[C@H](O)[C@@H](CO)O[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C=CCS(=O)(=O)N1C[C@H]2C[NH2+]C[C@@H]2[C@@H]1CC
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@@H]([C@@H]([NH2+]Cc2ccc([S@](C)=O)cc2)CCC1)SCC
### Response:
CCS[C@H]1CCCC[C@@H]1[NH2+]Cc1ccc([S@](C)=O)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC1(C)S[C@H]2[C@@H](C(=O)[C@H]2NC(=O)[C@H](N)c2ccc(O)cc2)[C@@H]1C(=O)[O-]
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cc(C)cc(F)c1
Fragment 2: [5*]Nc1ccccc1CC
### Response:
CCc1ccccc1NC(=O)c1cc(C)cc(F)c1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CC(C)OCC[C@@H](NN)c1ccccc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C1CC[NH2+]CC1)(Nc1ccc(OCCc2ccccc2)cc1)=O
### Response:
O=C(Nc1ccc(OCCc2ccccc2)cc1)C1CC[NH2+]CC1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COc1ccc(-c2n[nH]c(NC(=O)c3cccc(C(F)(F)F)c3)n2)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(F)ccc(cc1)N(Cc1ccccn1)C([C@@H](C)OC)=O
### Response:
CO[C@H](C)C(=O)N(Cc1ccccn1)c1ccc(F)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)(C)OC(=O)N1CCC(C(=O)NC2=NCCS2)CC1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)Cc1ccccc1C#N
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(CSc1c2c(nc(C(C)(C)C)n1)n(C)c(=O)n(C)c2=O)N1[C@@H](C)CC(Nc2c1cccc2)=O
### Response:
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN(Cc1ccccn1)C(=O)N[C@H]1CCC[C@H]1c1ccc(F)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CN(C)C(=O)Cc1ccccc1NC(=O)CCSc1ccc(cc1)Cl
### Response:
CN(C)C(=O)Cc1ccccc1NC(=O)CCSc1ccc(Cl)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1n(c(ccc1)=O)CC(N1CCCCC[C@H]1c1ccc(cc1)OC)=O
### Response:
COc1ccc([C@@H]2CCCCCN2C(=O)Cn2ccccc2=O)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@H]1CCOC(C)(C)C1
Fragment 2: [3*]Oc1ccc([16*])cc1C[4*]
### Response:
C[NH+](C)Cc1cc(-c2cccnc2)ccc1OCC(=O)N[C@H]1CCOC(C)(C)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c2C(=O)N(C(c2ccc1C(=O)Nc1ccc(cc1C)Cl)=O)[C@@H](C)COC
### Response:
COC[C@H](C)N1C(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3C)cc2C1=O |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(S(=O)(=O)NCCc2cc(N(C)C)nc(-c3ccccn3)n2)cc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc(C)c(Br)c1
Fragment 2: [5*]NC(C)(C)C#N
### Response:
Cc1ccc(C(=O)NC(C)(C)C#N)cc1Br |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(CN2CCN3C(=O)NC[C@@H]3C2)cc(C)c1OC(F)F
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CNC(=S)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccc(Cl)cc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)CN(C)C(=O)Nc1ccc(CC#N)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOc1cccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccccc3)c2C)c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C[NH+]1CC=C(c2ccccc2)CC1
Fragment 2: [9*]n1nc([14*])n(C)c1=S
### Response:
Cn1c(-c2ccccc2)nn(C[NH+]2CC=C(c3ccccc3)CC2)c1=S |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C1CCC([15*])CC1
Fragment 2: [5*]N[C@H]([8*])CC(F)(F)F
### Response:
COC(=O)C1CCC(C(=O)N[C@@H](CC(F)(F)F)c2ccc(F)cc2)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[8*]
Fragment 2: [5*]Nc1ncc(C)s1
### Response:
Cc1cnc(NC(=O)Cc2c(C)nn(-c3ccc(Cl)cc3)c2C)s1 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
Cc1ncccc1[N-]S(=O)(=O)c1cc(N)cc(Br)c1F
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@H]1CCO[C@@H]1C
Fragment 2: [3*]Oc1ccc([N+](=O)[O-])cc1
### Response:
C[C@H]1OCC[C@@H]1C(=O)NCCOc1ccc([N+](=O)[O-])cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [10*]N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
Fragment 2: [5*]Nc1nc2c(cc1C#N)CCC2
### Response:
N#Cc1cc2c(nc1NC(=O)CN1C(=O)[C@@H]3[C@H](C1=O)[C@@H]1C=C[C@H]3C1)CCC2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H]1CC[C@](C#N)([C@](C)(O)c2ccccc2F)C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)C2CC2)cc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
O=C(CC1CCC1)NC[C@@H](c1ccc(Cl)cc1)n1cccn1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1(C)CN(C(=O)NCc2cccc(OCC(F)(F)F)c2)CCS1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C=CCN(Cc1ccc(Cl)s1)C(=O)C1CCN(C(N)=O)CC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1c(/C=C2\C(=O)N(C(c3ccccc3)c3ccccc3)C(=S)N2C)c(=O)n(-c2ccccc2)n1C
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
O=C(NCCN1CCOCC1)C1=Cc2ccccc2OC1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCOC(=O)C[NH2+]C[C@@H]1CSc2ccccc21
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCc2ccc(OC)cc2C1
Fragment 2: [5*][NH+]1CCCCC1
### Response:
COc1ccc2c(c1)CN(C(=O)NC1CCC([NH+]3CCCCC3)CC1)CC2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc(N[5*])c(C)c1
Fragment 2: [5*]N[C@H]1CC[C@@H]([15*])C1
### Response:
Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)C(=O)N[C@H]1CC[C@@H]([NH+](C)C)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C[C@@H](CO1)N(CCc1ccccc1)Cc1[nH+]c[nH]c1
### Response:
c1ccc(CCN(Cc2c[nH]c[nH+]2)[C@H]2CCOC2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(cc(c1)Cl)[C@H]1N(C2CCN(CC2)C)CCc2cc(c(OC)cc21)OC
### Response:
COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(C1CCN(C)CC1)CC2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccc(cc1)Cc1[nH]nc(CCNC(=O)c2c(F)cccc2F)n1)C
### Response:
Cc1ccc(Cc2nc(CCNC(=O)c3c(F)cccc3F)n[nH]2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccccc1Cn1c(N2CC[NH+](Cc3c(F)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NCCc1cc(Cl)c2c(c1)OCCO2)C1CCN(C(=O)c2cccs2)CC1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C#CC[C@H](C)OC(=O)/C=C(/C)c1cccc(F)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COCCOCCN1CCC[C@@H]1c1nc2ccccc2s1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)C
Fragment 2: [16*]c1cc[n+](C[C@H](O)CCl)cc1
### Response:
CN(C)c1cc[n+](C[C@H](O)CCl)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(NC(c2c3c(nc(c2)C)n(Cc2cccs2)nc3)=O)ccc1C[NH+]1CCCC1
### Response:
Cc1cc(C(=O)Nc2ccc(C[NH+]3CCCC3)cc2)c2cnn(Cc3cccs3)c2n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(NCCCn1cc(Cl)cn1)[C@@H](c1cccc(C)c1)N(C)C
### Response:
Cc1cccc([C@H](C(=O)NCCCn2cc(Cl)cn2)N(C)C)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1Cl
Fragment 2: [15*][C@@H]1CC[NH2+]C[C@@H]1[15*]
### Response:
Clc1ccccc1[C@H]1C[NH2+]CC[C@H]1c1ccccc1Br |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C1[NH+]=N[C@@H](S)N1C[C@@H]1CCCO1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(=O)Nc1ccc(CC(=O)Nc2ccc(Cl)cc2)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(NC(=O)C[NH+](CC)Cc2cccc([N+](=O)[O-])c2)cc2OCCOc2cc1
### Response:
CC[NH+](CC(=O)Nc1ccc2c(c1)OCCO2)Cc1cccc([N+](=O)[O-])c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCc2ccccc2C1
Fragment 2: [14*]c1cccn1C
### Response:
Cn1cccc1[C@@H](CNC(=O)C(N)=O)N1CCc2ccccc2C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(c1cnc(-c2ccoc2)s1)N1CCOc2ncccc21
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1ccco1
Fragment 2: [5*]NCC[8*]
### Response:
CCc1ncc(C(=O)NCCc2ccco2)c(C)n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1(c(nc2c1c([nH]c(n2C)=O)=O)SCC)CC
### Response:
CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(Nc1nc2ccc3ccccc3c2s1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(c1ccc(nc1)-n1nc(C)cc1C)NC(=O)N[C@H]1CCC[C@@H]1C(N)=O
### Response:
Cc1cc(C)n(-c2ccc(CNC(=O)N[C@H]3CCC[C@@H]3C(N)=O)cn2)n1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H](CNC(=O)c1cnc([C@H]2CCCO2)s1)Oc1ccccc1F
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1csc([14*])n1
Fragment 2: [1*]C(C)=O
### Response:
CC(=O)N[C@H](CC(=O)[C@H](C#N)c1nc(C(C)C)cs1)c1ccc(C)cc1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
Cc1cc([C@@H](C)NC(=O)c2nc[nH]n2)c(C)o1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(C1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1)c1ccc(C)c(Cl)c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@@H]([8*])c1cccc([16*])c1
Fragment 2: [4*][C@H]([8*])c1cscc1C
### Response:
CC[NH2+][C@H](c1cccc(OC(F)(F)F)c1)c1cscc1C |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc(C)c(CN2CCC[C@H](c3nncn3C3CC3)C2)c(C)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1CCC[C@@H]([NH+]2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)C1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCc1cnc(CN(C)S(=O)(=O)c2ccc(C)c(C)c2)s1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cccc(c1[C@@H]([NH+]1CCCC1)CNC(=O)CNC(=O)NC)F)Cl
### Response:
CNC(=O)NCC(=O)NC[C@@H](c1c(F)cccc1Cl)[NH+]1CCCC1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
C=CCCC[C@@H](C)OC(=O)c1cnc2c(c1C)c(=O)n(C)c(=O)n2C
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOC(=O)NCCCn1c(C)cc2ccccc21
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1nc(C)cs1
Fragment 2: [1*]C(=O)c1cc2c(s1)CC[C@@H](C)C2
### Response:
Cc1csc([C@@H](C#N)C(=O)COC(=O)c2cc3c(s2)CC[C@@H](C)C3)n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC1(CC)[C@H]([NH2+]C2CCN(c3nc(C)cs3)CC2)C[C@H]1OC
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H](NS(C)(=O)=O)C(=O)NCCCn1ccc2ccccc21
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C(C)C
Fragment 2: [1*]C(=O)CC[4*]
### Response:
CC(C)[NH+](CCC(=O)N1CCN(c2cccc[nH+]2)CC1)Cc1cccc(Cl)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC[NH+](CC)Cc1onc(n1)-c1ccc(C(F)(F)F)cc1
### Response:
CC[NH+](CC)Cc1nc(-c2ccc(C(F)(F)F)cc2)no1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]O[C@@H](C)C(=O)[O-]
Fragment 2: [3*]Oc1ccc(/C=N/c2ccc(Cl)cc2Cl)cc1
### Response:
C[C@H](Oc1ccc(/C=N/c2ccc(Cl)cc2Cl)cc1)C(=O)[O-] |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
O=C(NC(=S)NC[C@@H]1CCCO1)c1ccc(Cl)cc1Cl
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(c1ccc(OCC(Nc2c(C)c(F)ccc2)=O)cc1)CC(=O)C
### Response:
CC(=O)CCc1ccc(OCC(=O)Nc2cccc(F)c2C)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
S(=O)(CC)(N1C[C@@H](Oc2c1cccc2)C(=O)Nc1c(cc(cc1)Cl)C(F)(F)F)=O
### Response:
CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)Oc2ccccc21 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(-n2cc(CNc3ccc(Cl)cc3C#N)nn2)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
CCCC(=O)Nc1ccc(Cl)c(NC(=O)COc2ccc(Br)cc2)c1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CSC[C@@H](C)NC(=O)NCc1ccc(Br)s1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C1c2ccccc2C(=O)N1C[C@H](c1ccco1)[NH+]1CCCCC1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NC[C@H](c1cccs1)N1CCOCC1)Nc1cccc(Cl)c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@H]1CCC[C@@H](C)[C@H]1C
Fragment 2: [5*][NH+]1CCC([15*])CC1
### Response:
CNC(=O)C[NH+]1CCC(NC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1cncn1
Fragment 2: [4*][C@H](C)c1ccc([16*])cc1Cl
### Response:
C[C@@H](CS(C)(=O)=O)[NH2+][C@H](C)c1ccc(-n2cncn2)cc1Cl |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
CC(C)n1c[nH+]cc1[C@@H](O)c1ccc(F)cc1F
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C(=O)NC[C@@H]2[C@@H](O)CCC2)cccnc1SCC1CCCCC1
### Response:
O=C(NC[C@H]1CCC[C@@H]1O)c1cccnc1SCC1CCCCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(-c2nc(C[NH+](C)[C@H](C)c3nc(C)cs3)c(C)o2)c(OC)c1C
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C([C@@H](C)CC)Nc1cccc(CNC(N2CC[C@H](C)[C@@H](C2)O)=O)c1
### Response:
CC[C@H](C)C(=O)Nc1cccc(CNC(=O)N2CC[C@H](C)[C@H](O)C2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
N#Cc1ccc(C[NH2+]C[C@@H](O)CN2CCc3ccccc3C2)cc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[C@H]1Cc2ccccc2N1Cc1ncc(-c2ccccc2)o1
### Response:
Yes |
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