CMPD_CHEMBLID
stringlengths 7
13
| exp
float64 -1.5
4.5
| SMILES
stringlengths 13
166
| split
stringclasses 1
value | SMILES_ORIGINAL
stringlengths 11
162
| IMAGE
imagewidth (px) 300
300
| SELFIES
stringlengths 41
685
| InChIKey
stringlengths 27
27
| IUPAC
stringlengths 11
254
| template_original
stringclasses 9
values | template
stringlengths 92
401
|
|---|---|---|---|---|---|---|---|---|---|---|
CHEMBL596271
| 3.54
|
Cn1c(CN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc21
|
train
|
Cn1c(CN2CCN(CC2)c3ccc(Cl)cc3)nc4ccccc14
|
[C][N][C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1]
|
YKMSTUDOGGAEJH-UHFFFAOYSA-N
|
2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylbenzimidazole
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES Cn1c(CN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc21?
Options:
a.) 3.49
b.) 1.29
c.) 0.80
d.) 3.54
Answer: d
|
|
CHEMBL1771
| 3.69
|
COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
|
train
|
COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl
|
[C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2]
|
GKTWGGQPFAXNFI-HNNXBMFYSA-N
|
methyl(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, or c.
Question: What is the octanol/water distribution coefficient of the SMILES COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1?
Options:
[a] 3.88
[b] 0.33
[c] 3.69
Answer: c
|
|
CHEMBL234951
| 3.37
|
O=C(NC1Cc2ccccc2N(C[C@@H](O)CO)C1=O)c1cc2cc(Cl)sc2[nH]1
|
train
|
OC[C@H](O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3
|
[O][=C][Branch2][Ring1][#Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C@@H1][Branch1][C][O][C][O][C][Ring1][#C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2]
|
UICNBXVDHCBKCE-PUODRLBUSA-N
|
2-chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, or c.
Question: What is the logD at pH 7.4 of the SMILES O=C(NC1Cc2ccccc2N(C[C@@H](O)CO)C1=O)c1cc2cc(Cl)sc2[nH]1?
Options:
a. 3.27
b. 3.37
c. 2.78
Answer: b
|
|
CHEMBL565079
| 3.1
|
Cc1cccc(C[C@H](NC(=O)c2cc(C(C)(C)C)nn2C)C(=O)NCC#N)c1
|
train
|
Cc1cccc(C[C@H](NC(=O)c2cc(nn2C)C(C)(C)C)C(=O)NCC#N)c1
|
[C][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][#N][=C][Ring2][Ring1][O]
|
UJBBWPQMJVUYPP-INIZCTEOSA-N
|
5-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-(3-methylphenyl)-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, or c.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES Cc1cccc(C[C@H](NC(=O)c2cc(C(C)(C)C)nn2C)C(=O)NCC#N)c1?
Options:
[a] 0.82
[b] 2.69
[c] 3.10
Answer: c
|
|
CHEMBL317462
| 3.14
|
OC1(C#Cc2ccc(-c3ccccc3)cc2)CN2CCC1CC2
|
train
|
OC1(CN2CCC1CC2)C#Cc3ccc(cc3)c4ccccc4
|
[O][C][Branch2][Ring1][Branch1][C][#C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][N][C][C][C][Ring2][Ring1][Ring2][C][C][Ring1][=Branch1]
|
MWHQFRXYYJSIFR-UHFFFAOYSA-N
|
3-[2-(4-phenylphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the octanol/water distribution coefficient of the SMILES OC1(C#Cc2ccc(-c3ccccc3)cc2)CN2CCC1CC2?
Options:
a 1.09
b 3.14
c 2.90
d 2.96
Answer: b
|
|
CHEMBL1951182
| -0.72
|
COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCCCC2)cc1NC(=O)CCC(=O)O
|
train
|
COc1cc(OC)c(cc1NC(=O)CCC(=O)O)S(=O)(=O)NCc2ccccc2N3CCCCC3
|
[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O]
|
PXTMNXYTOSYHIH-UHFFFAOYSA-N
|
4-[2,4-dimethoxy-5-[(2-piperidin-1-ylphenyl)methylsulfamoyl]anilino]-4-oxobutanoic acid
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, or e.
Question: What is the octanol/water distribution coefficient of the SMILES COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCCCC2)cc1NC(=O)CCC(=O)O?
Options:
a.) 2.17
b.) 2.79
c.) 3.00
d.) 3.57
e.) -0.72
Answer: e
|
|
CHEMBL2030960
| 0.34
|
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2C)n1
|
train
|
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2C)n1
|
[C][N][C][=C][C][=C][C][Branch2][Ring2][N][C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][=Branch1][C][=N][Ring2][Ring1][S]
|
AYXKDCNGRBXXLP-FQEVSTJZSA-N
|
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-[2-[6-(methylamino)pyridin-2-yl]ethoxy]phenyl]propanoic acid
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, or e.
Question: What is the octanol/water distribution coefficient of the SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2C)n1?
Options:
[a] 2.55
[b] 4.33
[c] 3.27
[d] 0.34
[e] 1.20
Answer: d
|
|
CHEMBL13097
| 3.05
|
COc1ccc(-c2coc3cc(OC)cc(OC)c3c2=O)cc1
|
train
|
COc1ccc(cc1)C2=COc3cc(OC)cc(OC)c3C2=O
|
[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1]
|
PVVORTURQPBPEQ-UHFFFAOYSA-N
|
5,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the octanol/water distribution coefficient of the SMILES COc1ccc(-c2coc3cc(OC)cc(OC)c3c2=O)cc1?
Options:
a.) 3.60
b.) 3.05
c.) 2.64
d.) 4.39
e.) 2.40
f.) 3.16
Answer: b
|
|
CHEMBL1940306
| 1.51
|
CS(=O)(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
|
train
|
CS(=O)(=O)c1ccc(Oc2ccc(cc2)C#C[C@]3(O)CN4CCC3CC4)cc1
|
[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][O][C][=C][C][=C][Branch2][Ring1][C][C][#C][C@][Branch1][C][O][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch2]
|
SBZWCADMWCTYJD-QFIPXVFZSA-N
|
(3S)-3-[2-[4-(4-methylsulfonylphenoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES CS(=O)(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1?
Options:
a. 1.51
b. 0.80
c. 3.24
d. 3.80
Answer: a
|
|
CHEMBL578201
| 2.61
|
Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1
|
train
|
C[C@H](Nc1nc(Nc2cc(C)[nH]n2)c(C)nc1C#N)c3ccc(F)cn3
|
[C][C][=C][C][Branch2][Ring2][C][N][C][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=C][Branch1][Ring1][C][#N][N][=C][Ring2][Ring1][C][C][=N][NH1][Ring2][Ring1][=Branch2]
|
FLYNZEXUURBXAW-JTQLQIEISA-N
|
3-[[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino]-6-methyl-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the logD at pH 7.4 of the SMILES Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1?
Options:
[a] -0.18
[b] 1.99
[c] 2.61
[d] 2.13
Answer: c
|
|
CHEMBL2153181
| 1.95
|
CCCSc1ncccc1C(=O)N1CCCC1c1ccncc1
|
train
|
CCCSc1ncccc1C(=O)N2CCCC2c3ccncc3
|
[C][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1]
|
VPMVCCJNDYXJJG-UHFFFAOYSA-N
|
(2-propylsulfanylpyridin-3-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the octanol/water distribution coefficient of the SMILES CCCSc1ncccc1C(=O)N1CCCC1c1ccncc1?
Options:
(a) 2.44
(b) 1.67
(c) 3.08
(d) 1.95
Answer: d
|
|
CHEMBL1916276
| 1.34
|
Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCCCC3C)cnn2-c2ccccc2)cc1
|
train
|
CC1CCCCC1NC(=O)c2cnn(c2NS(=O)(=O)c3ccc(C)cc3)c4ccccc4
|
[C][C][=C][C][=C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C]
|
AYPVPRGQTUGNOF-UHFFFAOYSA-N
|
N-(2-methylcyclohexyl)-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the octanol/water distribution coefficient of the SMILES Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCCCC3C)cnn2-c2ccccc2)cc1?
Options:
a) 3.59
b) 1.34
c) 1.52
d) 1.54
Answer: b
|
|
CHEMBL93884
| 3.2
|
Nc1ccc(-c2nc3ccc(O)cc3s2)cc1
|
train
|
Nc1ccc(cc1)c2nc3ccc(O)cc3s2
|
[N][C][=C][C][=C][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][Ring1][S]
|
KYQOWAHXMWGEJG-UHFFFAOYSA-N
|
2-(4-aminophenyl)-1,3-benzothiazol-6-ol
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the logD at pH 7.4 of the SMILES Nc1ccc(-c2nc3ccc(O)cc3s2)cc1?
Options:
(a) 2.20
(b) 3.11
(c) 3.84
(d) 1.85
(e) 1.30
(f) 3.20
Answer: f
|
|
CHEMBL2171986
| 1.6
|
COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)cc1
|
train
|
COc1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N
|
[C][O][C][=C][C][=C][Branch2][Ring1][P][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][#N][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2]
|
SPWKCUOJASZCNG-RTBURBONSA-N
|
(1R,2R)-N-(cyanomethyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, or e.
Question: What is the octanol/water distribution coefficient of the SMILES COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)cc1?
Options:
a. 3.67
b. 3.30
c. 4.36
d. 2.80
e. 1.60
Answer: e
|
|
CHEMBL190044
| 3.77
|
CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
|
train
|
CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c2ccccc2
|
[C][C][C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C]
|
LORDFXWUHHSAQU-UHFFFAOYSA-N
|
[2-(dimethylamino)-2-phenylbutyl]3,4,5-trimethoxybenzoate
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, or e.
Question: What is the logD at pH 7.4 of the SMILES CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C?
Options:
a.) 3.70
b.) 1.73
c.) 3.00
d.) 3.77
e.) 1.40
Answer: d
|
|
CHEMBL2165055
| 0.32
|
CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1ccc2c(n1)NC(=O)CO2
|
train
|
CO[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4
|
[C][O][C@H1][C][N][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Ring1][=N][C][C][C@H1][Ring2][Ring1][Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2]
|
XCLSBAOOCPECMX-OFNKIYASSA-N
|
1-[2-[(3S,4R)-3-methoxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the logD at pH 7.4 of the SMILES CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1ccc2c(n1)NC(=O)CO2?
Options:
a 0.32
b 1.83
c 2.81
d 2.67
e 2.75
f 4.26
Answer: a
|
|
CHEMBL322479
| 2.92
|
CC(C)(CCCCCOCCc1ccccc1)NCCc1ccc(O)c2nc(O)sc12
|
train
|
CC(C)(CCCCCOCCc1ccccc1)NCCc2ccc(O)c3nc(O)sc23
|
[C][C][Branch1][C][C][Branch1][P][C][C][C][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1]
|
SAGQYGYKRVWICY-UHFFFAOYSA-N
|
7-[2-[[2-methyl-7-(2-phenylethoxy)heptan-2-yl]amino]ethyl]-1,3-benzothiazole-2,4-diol
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, or e.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES CC(C)(CCCCCOCCc1ccccc1)NCCc1ccc(O)c2nc(O)sc12?
Options:
a 1.60
b 2.00
c 0.70
d 2.92
e 2.84
Answer: d
|
|
CHEMBL2036736
| 1.92
|
O=C(Nc1nnc(C(=O)Nc2ccc(N3CCOCC3)cc2)o1)c1ccc(Cl)cc1
|
train
|
Clc1ccc(cc1)C(=O)Nc2oc(nn2)C(=O)Nc3ccc(cc3)N4CCOCC4
|
[O][=C][Branch2][Ring2][Ring2][N][C][=N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][O][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
|
PWQXCYLQJXYHMK-UHFFFAOYSA-N
|
5-[(4-chlorobenzoyl)amino]-N-(4-morpholin-4-ylphenyl)-1,3,4-oxadiazole-2-carboxamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the logD at pH 7.4 of the SMILES O=C(Nc1nnc(C(=O)Nc2ccc(N3CCOCC3)cc2)o1)c1ccc(Cl)cc1?
Options:
(a) 1.50
(b) 1.00
(c) 0.74
(d) 2.20
(e) 1.92
(f) 1.06
Answer: e
|
|
CHEMBL2179291
| 3.17
|
COc1ccc(Oc2cccc(CN3CCCC(n4cc(C)c(=O)[nH]c4=O)C3)c2)cc1
|
train
|
COc1ccc(Oc2cccc(CN3CCCC(C3)N4C=C(C)C(=O)NC4=O)c2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][O][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C][C][C][C][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][Ring1][#C][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N]
|
ZUHDMPDIHXIVMC-UHFFFAOYSA-N
|
1-[1-[[3-(4-methoxyphenoxy)phenyl]methyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the logD at pH 7.4 of the SMILES COc1ccc(Oc2cccc(CN3CCCC(n4cc(C)c(=O)[nH]c4=O)C3)c2)cc1?
Options:
a.) 1.96
b.) 3.17
c.) -0.57
d.) 1.49
Answer: b
|
|
CHEMBL1289785
| 3.93
|
O=C(CCCc1ccncc1)N1CCN(c2ccc(Cl)cc2Cl)CC1
|
train
|
Clc1ccc(N2CCN(CC2)C(=O)CCCc3ccncc3)c(Cl)c1
|
[O][=C][Branch1][N][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C]
|
PFUAWQGDUFOVII-UHFFFAOYSA-N
|
1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4-pyridin-4-ylbutan-1-one
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the logD at pH 7.4 of the SMILES O=C(CCCc1ccncc1)N1CCN(c2ccc(Cl)cc2Cl)CC1?
Options:
a) 4.21
b) 0.05
c) 4.28
d) 3.93
Answer: d
|
|
CHEMBL2177621
| 1.2
|
CSc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
|
train
|
CSc1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3C4CC5CC(CC3C5)C4
|
[C][S][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][C][=N][N][Ring2][Ring1][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]
|
LZRZLRDYRGYENN-UHFFFAOYSA-N
|
4-[4-(2-adamantylcarbamoyl)-5-methylsulfanylpyrazol-1-yl]benzoic acid
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, or e.
Question: What is the logD at pH 7.4 of the SMILES CSc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1?
Options:
a. 4.10
b. 3.58
c. 0.99
d. 0.08
e. 1.20
Answer: e
|
|
CHEMBL475386
| 1.14
|
CNC1=Nc2ncccc2C(c2ncco2)=NC1c1cccs1
|
train
|
CNC1=Nc2ncccc2C(=NC1c3cccs3)c4occn4
|
[C][N][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][=N][C][Ring1][S][C][=C][C][=C][S][Ring1][Branch1]
|
XZXICFZJBPQSLC-UHFFFAOYSA-N
|
N-methyl-5-(1,3-oxazol-2-yl)-3-thiophen-2-yl-3H-pyrido[2,3-e][1,4]diazepin-2-amine
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the logD at pH 7.4 of the SMILES CNC1=Nc2ncccc2C(c2ncco2)=NC1c1cccs1?
Options:
a.) 3.80
b.) 3.38
c.) 1.14
d.) 1.97
e.) 2.70
f.) 3.02
Answer: c
|
|
CHEMBL2325699
| 2.6
|
CS(=O)(=O)C1(c2cc(N3CC4CCC(C3)O4)nc(-c3cccc4[nH]ccc34)n2)CC1
|
train
|
CS(=O)(=O)C1(CC1)c2cc(nc(n2)c3cccc4[nH]ccc34)N5CC6CCC(C5)O6
|
[C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch2][Ring2][=Branch2][C][=C][C][Branch1][#C][N][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][O][Ring1][=Branch1][=N][C][Branch1][=C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2]
|
FMYZLWZNPIWZKB-UHFFFAOYSA-N
|
3-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the logD at pH 7.4 of the SMILES CS(=O)(=O)C1(c2cc(N3CC4CCC(C3)O4)nc(-c3cccc4[nH]ccc34)n2)CC1?
Options:
a 2.71
b 1.60
c 2.60
d 2.41
e 2.68
f 0.54
Answer: c
|
|
CHEMBL2010845
| 3.3
|
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@@H]1F
|
train
|
CN([C@@H]1CCN(Cc2ccc(cc2)C(F)(F)F)C[C@@H]1F)C(=O)Cc3ccc(cc3)n4cnnn4
|
[C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C@@H1][Ring1][P][F]
|
IFGKACWCWSTXBV-LEWJYISDSA-N
|
N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-methyl-2-[4-(tetrazol-1-yl)phenyl]acetamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the logD at pH 7.4 of the SMILES CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@@H]1F?
Options:
a 3.30
b 2.94
c 3.27
d 2.55
Answer: a
|
|
CHEMBL103
| 3.94
|
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
|
train
|
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
|
[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
|
RJKFOVLPORLFTN-LEKSSAKUSA-N
|
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C?
Options:
a) 2.41
b) 3.00
c) 0.36
d) 3.94
Answer: d
|
|
CHEMBL2208428
| 2.34
|
CS(=O)(=O)c1ccccc1C(=O)NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1
|
train
|
CS(=O)(=O)c1ccccc1C(=O)NC[C@@H](O)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3
|
[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C]
|
JMGBVGDZPLNFAE-OAHLLOKOSA-N
|
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methylsulfonylbenzamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES CS(=O)(=O)c1ccccc1C(=O)NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1?
Options:
a. 2.34
b. 2.87
c. 2.91
d. 2.41
Answer: a
|
|
CHEMBL1796293
| 2.57
|
N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccncc2)cc1
|
train
|
O=C(NCc1ccncc1)c2ccc(Oc3ccccc3C#N)cc2
|
[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][S]
|
SPHCZZBTYLIKMU-UHFFFAOYSA-N
|
4-(2-cyanophenoxy)-N-(pyridin-4-ylmethyl)benzamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, or c.
Question: What is the octanol/water distribution coefficient of the SMILES N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccncc2)cc1?
Options:
a) 2.20
b) 2.57
c) 2.44
Answer: b
|
|
CHEMBL1557436
| 3.62
|
CN(C)c1ccnc2sc(C(=O)NCc3ccccc3)c(N)c12
|
train
|
CN(C)c1ccnc2sc(C(=O)NCc3ccccc3)c(N)c12
|
[C][N][Branch1][C][C][C][=C][C][=N][C][S][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][N][C][Ring2][Ring1][Ring2][=Ring1][S]
|
NTPXQERXVNATPJ-UHFFFAOYSA-N
|
3-amino-N-benzyl-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, or c.
Question: What is the logD at pH 7.4 of the SMILES CN(C)c1ccnc2sc(C(=O)NCc3ccccc3)c(N)c12?
Options:
(a) 1.00
(b) 3.33
(c) 3.62
Answer: c
|
|
CHEMBL1235773
| 2.55
|
COc1ccc2ncc(C#N)c(CCN3CCC(NCc4cc5c(cn4)OCS5)CC3)c2c1
|
train
|
COc1ccc2ncc(C#N)c(CCN3CCC(CC3)NCc4cc5SCOc5cn4)c2c1
|
[C][O][C][=C][C][=C][N][=C][C][Branch1][Ring1][C][#N][=C][Branch2][Ring1][#C][C][C][N][C][C][C][Branch2][Ring1][C][N][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][S][Ring1][#Branch1][C][C][Ring1][P][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C]
|
NKXJSCXEAVZSMF-UHFFFAOYSA-N
|
6-methoxy-4-[2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethyl]quinoline-3-carbonitrile
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, or e.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES COc1ccc2ncc(C#N)c(CCN3CCC(NCc4cc5c(cn4)OCS5)CC3)c2c1?
Options:
a. -1.01
b. 2.55
c. 2.74
d. 2.70
e. 1.94
Answer: b
|
|
CHEMBL339051
| 2.78
|
CNC(=O)C1(N2CCCCC2=O)CCN(CC[C@H](CN(C)C(=O)c2c(OC)c(C#N)cc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1
|
train
|
CNC(=O)C1(CCN(CC[C@H](CN(C)C(=O)c2c(OC)c(cc3ccccc23)C#N)c4ccc(Cl)c(Cl)c4)CC1)N5CCCCC5=O
|
[C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][C][N][Branch2][Branch1][Ring2][C][C][C@H1][Branch2][Ring1][S][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][C][#N][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring2][O]
|
OJNYEFLQZAKWEW-AREMUKBSSA-N
|
1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the octanol/water distribution coefficient of the SMILES CNC(=O)C1(N2CCCCC2=O)CCN(CC[C@H](CN(C)C(=O)c2c(OC)c(C#N)cc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1?
Options:
a.) 2.78
b.) 2.32
c.) 0.53
d.) 1.69
Answer: a
|
|
CHEMBL168899
| 1.4
|
O=C1Nc2ccccc2B(O)N1c1ccccc1
|
train
|
OB1N(C(=O)Nc2ccccc12)c3ccccc3
|
[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][B][Branch1][C][O][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
NWEVGXOPORMXMR-UHFFFAOYSA-N
|
1-hydroxy-2-phenyl-4H-2,4,1-benzodiazaborinin-3-one
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, or c.
Question: What is the octanol/water distribution coefficient of the SMILES O=C1Nc2ccccc2B(O)N1c1ccccc1?
Options:
[a] 2.77
[b] 1.40
[c] 2.66
Answer: b
|
|
CHEMBL517
| -0.54
|
CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
|
train
|
CC(C)N(CCC(C(=O)N)(c1ccccc1)c2ccccn2)C(C)C
|
[C][C][Branch1][C][C][N][Branch2][Ring1][=N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][C]
|
UVTNFZQICZKOEM-UHFFFAOYSA-N
|
4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C?
Options:
a: 2.88
b: 3.10
c: -0.54
d: 3.45
Answer: c
|
|
CHEMBL578288
| 2.91
|
N#CN=C(N)c1sc(Nc2ccccc2)nc1N
|
train
|
NC(=NC#N)c1sc(Nc2ccccc2)nc1N
|
[N][#C][N][=C][Branch1][C][N][C][S][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][N][N]
|
OCAIUSXYDOHYOK-UHFFFAOYSA-N
|
4-amino-2-anilino-N'-cyano-1,3-thiazole-5-carboximidamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, or e.
Question: What is the octanol/water distribution coefficient of the SMILES N#CN=C(N)c1sc(Nc2ccccc2)nc1N?
Options:
a. 2.42
b. 2.40
c. 1.81
d. 3.07
e. 2.91
Answer: e
|
|
CHEMBL1778648
| -0.4
|
CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2O[C@H](C)C(=O)O)c(C)c1
|
train
|
CCS(=O)(=O)c1ccc(c(C)c1)c2cc(ccc2O[C@H](C)C(=O)O)C(F)(F)F
|
[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1]
|
UTDANZPJNOWLLZ-GFCCVEGCSA-N
|
(2R)-2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the logD at pH 7.4 of the SMILES CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2O[C@H](C)C(=O)O)c(C)c1?
Options:
a.) 1.94
b.) 3.10
c.) 3.00
d.) 1.11
e.) -0.40
f.) 2.93
Answer: e
|
|
CHEMBL1778635
| -0.16
|
N#Cc1ccc(F)c(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1
|
train
|
OC(=O)COc1ccc(cc1c2cc(ccc2F)C#N)C(F)(F)F
|
[N][#C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][=Branch1]
|
HKAAVWSTGFVPGS-UHFFFAOYSA-N
|
2-[2-(5-cyano-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES N#Cc1ccc(F)c(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1?
Options:
(a) 1.73
(b) -0.16
(c) 1.94
(d) 2.69
Answer: b
|
|
CHEMBL1550278
| 3.4
|
CC(Nc1ncnc2ccccc12)c1ccccc1
|
train
|
CC(Nc1ncnc2ccccc12)c3ccccc3
|
[C][C][Branch1][S][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
WIPBFPCDERGUGD-UHFFFAOYSA-N
|
N-(1-phenylethyl)quinazolin-4-amine
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the octanol/water distribution coefficient of the SMILES CC(Nc1ncnc2ccccc12)c1ccccc1?
Options:
a 1.69
b 3.49
c 4.30
d 0.84
e 3.40
f 2.50
Answer: e
|
|
CHEMBL1096
| 1.1
|
CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
|
train
|
CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(=O)O
|
[C][C][Branch1][C][C][C][=C][C][=C][O][C][=N][C][Branch1][C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][#C][=C][Ring2][Ring1][Ring1]
|
SGRYPYWGNKJSDL-UHFFFAOYSA-N
|
2-amino-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridine-3-carboxylic acid
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, or e.
Question: What is the logD at pH 7.4 of the SMILES CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1?
Options:
a.) 2.23
b.) 3.86
c.) 3.61
d.) 3.80
e.) 1.10
Answer: e
|
|
CHEMBL1807822
| 2.28
|
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCOCCc3cccc4ccccc34)c2s1
|
train
|
O[C@@H](CNCCCOCCOCCc1cccc2ccccc12)c3ccc(O)c4NC(=O)Sc34
|
[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][=C][C@@H1][Branch1][C][O][C][N][C][C][C][O][C][C][O][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][=C][S][Ring2][Ring1][P]
|
BYUSHVMTXZIAER-QHCPKHFHSA-N
|
4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-naphthalen-1-ylethoxy)ethoxy]propylamino]ethyl]-3H-1,3-benzothiazol-2-one
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, or e.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCOCCc3cccc4ccccc34)c2s1?
Options:
a) 4.49
b) -0.22
c) 0.67
d) 2.80
e) 2.28
Answer: e
|
|
CHEMBL1310086
| 3.47
|
COc1ccccc1Cn1c(C)nc2ccccc21
|
train
|
COc1ccccc1Cn2c(C)nc3ccccc23
|
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
|
MFEDHMSIAWGIGY-UHFFFAOYSA-N
|
1-[(2-methoxyphenyl)methyl]-2-methylbenzimidazole
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the octanol/water distribution coefficient of the SMILES COc1ccccc1Cn1c(C)nc2ccccc21?
Options:
(a) 3.67
(b) 3.47
(c) 3.73
(d) -0.03
(e) 2.04
(f) 1.66
Answer: b
|
|
CHEMBL484901
| -1.17
|
NC(Cc1c[nH]c2ccccc12)C(=O)O
|
train
|
NC(Cc1c[nH]c2ccccc12)C(=O)O
|
[N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
|
QIVBCDIJIAJPQS-UHFFFAOYSA-N
|
2-amino-3-(1H-indol-3-yl)propanoicacid
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the octanol/water distribution coefficient of the SMILES NC(Cc1c[nH]c2ccccc12)C(=O)O?
Options:
a) -1.17
b) 0.28
c) 3.98
d) 1.09
Answer: a
|
|
CHEMBL1233652
| 1.95
|
O=C(O)CCC[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(F)ccc2[nH]1
|
train
|
OC(=O)CCC[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4cc(F)ccc4[nH]3
|
[O][=C][Branch1][C][O][C][C][C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2]
|
DLZZNQTXKPJOKN-IEBWSBKVSA-N
|
4-[(1R,2R)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]butanoic acid
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the octanol/water distribution coefficient of the SMILES O=C(O)CCC[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(F)ccc2[nH]1?
Options:
a 1.95
b 3.90
c 0.29
d 3.40
e 1.71
f 1.66
Answer: a
|
|
CHEMBL1934414
| 2
|
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCCC2)cc1
|
train
|
C[C@H](NC(=O)c1c(C)nn(C2CCCC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C
|
[C][C][=C][C][=C][Branch2][Ring2][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][=C]
|
BFODPUUHEITNCL-KRWDZBQOSA-N
|
1-cyclopentyl-N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, or e.
Question: What is the logD at pH 7.4 of the SMILES Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCCC2)cc1?
Options:
a: 1.55
b: 0.80
c: 4.20
d: 2.00
e: 1.71
Answer: d
|
|
CHEMBL2335875
| 3.21
|
COCCNC(=O)c1cccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)c1
|
train
|
COCCNC(=O)c1cccc(Nc2ncc3cc(ccc3n2)c4ccncc4)c1
|
[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=N][Ring1][S][=C][Ring2][Ring1][#Branch1]
|
DZBKGGPSLAGHOV-UHFFFAOYSA-N
|
N-(2-methoxyethyl)-3-[(6-pyridin-4-ylquinazolin-2-yl)amino]benzamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the octanol/water distribution coefficient of the SMILES COCCNC(=O)c1cccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)c1?
Options:
[a] 2.28
[b] 3.21
[c] 3.35
[d] 2.81
Answer: b
|
|
CHEMBL1082812
| 1.71
|
N#Cc1c(-c2ccccc2)nc(SCCc2ccccc2)[nH]c1=O
|
train
|
O=C1NC(=NC(=C1C#N)c2ccccc2)SCCc3ccccc3
|
[N][#C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][N][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring2][Ring1][Branch1][=O]
|
UXUGSRGUYLQZBM-UHFFFAOYSA-N
|
6-oxo-4-phenyl-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the logD at pH 7.4 of the SMILES N#Cc1c(-c2ccccc2)nc(SCCc2ccccc2)[nH]c1=O?
Options:
a. 2.44
b. 2.71
c. 1.71
d. 1.78
Answer: c
|
|
CHEMBL12980
| 1.19
|
O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1
|
train
|
OC(C(=O)OC1CN2CCC1CC2)(c3ccccc3)c4ccccc4
|
[O][=C][Branch1][=C][O][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
HGMITUYOCPPQLE-UHFFFAOYSA-N
|
1-azabicyclo[2.2.2]octan-3-yl2-hydroxy-2,2-diphenylacetate
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the logD at pH 7.4 of the SMILES O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1?
Options:
a. 3.89
b. 1.19
c. 2.74
d. 2.80
e. 3.50
f. 3.56
Answer: b
|
|
CHEMBL1412343
| 2.7
|
Cc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)s1
|
train
|
Cc1ccccc1NC(=O)CCS(=O)(=O)c2ccc(Br)s2
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1]
|
OFKPHZHFCFRCKG-UHFFFAOYSA-N
|
3-(5-bromothiophen-2-yl)sulfonyl-N-(2-methylphenyl)propanamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, or e.
Question: What is the octanol/water distribution coefficient of the SMILES Cc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)s1?
Options:
[a] 2.34
[b] 3.16
[c] 3.91
[d] 3.45
[e] 2.70
Answer: e
|
|
CHEMBL453862
| 2.77
|
Cc1ncc(-c2nc(Nc3ccc(C(=O)N(C)C)cc3)ncc2F)n1C(C)C
|
train
|
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N(C)C)ncc2F
|
[C][C][=N][C][=C][Branch2][Ring2][C][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][=N][C][=C][Ring2][Ring1][C][F][N][Ring2][Ring1][Branch2][C][Branch1][C][C][C]
|
OZOUTOVDXHHQIZ-UHFFFAOYSA-N
|
4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES Cc1ncc(-c2nc(Nc3ccc(C(=O)N(C)C)cc3)ncc2F)n1C(C)C?
Options:
a) 1.48
b) 1.61
c) 2.77
d) 1.49
Answer: c
|
|
CHEMBL239513
| 2.87
|
O=C(COc1ccccc1)c1ccccc1
|
train
|
O=C(COc1ccccc1)c2ccccc2
|
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
KRSXGTAVHIDVPM-UHFFFAOYSA-N
|
2-phenoxy-1-phenylethanone
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, or c.
Question: What is the logD at pH 7.4 of the SMILES O=C(COc1ccccc1)c1ccccc1?
Options:
a.) 1.30
b.) 2.63
c.) 2.87
Answer: c
|
|
CHEMBL299672
| 3.13
|
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCCC1
|
train
|
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCCC4
|
[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][C][C][C][C][Ring1][Branch1]
|
XGPAXWVNLWKLEF-UHFFFAOYSA-N
|
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the logD at pH 7.4 of the SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCCC1?
Options:
[a] 3.36
[b] 3.13
[c] 3.75
[d] 4.20
[e] 3.80
[f] 1.20
Answer: b
|
|
CHEMBL1682820
| 3
|
O=C1CCOc2cc(COc3ccccc3)ccc21
|
train
|
O=C1CCOc2cc(COc3ccccc3)ccc12
|
[O][=C][C][C][O][C][=C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][Ring2][Ring1][C]
|
LOURISIOISPYCO-UHFFFAOYSA-N
|
7-(phenoxymethyl)-2,3-dihydrochromen-4-one
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, or e.
Question: What is the octanol/water distribution coefficient of the SMILES O=C1CCOc2cc(COc3ccccc3)ccc21?
Options:
a 0.73
b 3.00
c 4.00
d 2.18
e 2.40
Answer: b
|
|
CHEMBL2010834
| 2.8
|
CNC(=O)c1ccc(CC(=O)N(C)C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
|
train
|
CNC(=O)c1ccc(CC(=O)N(C)C2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)cc1
|
[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring1][P][C][=C][Ring2][Ring1][N]
|
HREXSEDWNZLPCX-UHFFFAOYSA-N
|
N-methyl-4-[2-[methyl-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-2-oxoethyl]benzamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, or c.
Question: What is the logD at pH 7.4 of the SMILES CNC(=O)c1ccc(CC(=O)N(C)C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1?
Options:
a.) 3.00
b.) 2.80
c.) 2.10
Answer: b
|
|
CHEMBL1945293
| -0.54
|
COCCNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
|
train
|
COCCNCc1ccc(CCNC[C@H](O)c2ccc(O)c3NC(=O)Sc23)cc1
|
[C][O][C][C][N][C][C][=C][C][=C][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][NH1][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1]
|
YZGKJDAFHUVRRH-SFHVURJKSA-N
|
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[4-[(2-methoxyethylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the octanol/water distribution coefficient of the SMILES COCCNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1?
Options:
a. 1.84
b. 1.08
c. 2.17
d. -0.54
Answer: d
|
|
CHEMBL1652588
| 3.16
|
C#CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
|
train
|
Cn1cncc1c2c3C(=O)N(CC#C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56
|
[C][#C][C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][N][=C][N][Ring1][Branch1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][N][=C][Ring2][Ring1][#Branch1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring2][Ring1][S][=O]
|
KESMOWDPGATUGY-UHFFFAOYSA-N
|
2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)-5-prop-2-ynylpyrazolo[3,4-d]pyrimidine-4,6-dione
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, or c.
Question: What is the octanol/water distribution coefficient of the SMILES C#CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O?
Options:
a 3.50
b 3.16
c 2.43
Answer: b
|
|
CHEMBL190812
| 2.91
|
C[C@H](NC(=O)c1cccnc1Oc1ccccc1)c1ccccc1
|
train
|
C[C@H](NC(=O)c1cccnc1Oc2ccccc2)c3ccccc3
|
[C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
VBVRORJVJBTVBX-HNNXBMFYSA-N
|
2-phenoxy-N-[(1S)-1-phenylethyl]pyridine-3-carboxamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES C[C@H](NC(=O)c1cccnc1Oc1ccccc1)c1ccccc1?
Options:
a: 1.29
b: 3.92
c: 2.91
d: 4.00
Answer: c
|
|
CHEMBL235392
| 1.55
|
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CC3CNCC(C2)O3)ccc1Cl
|
train
|
Clc1ccc(CN2CC3CNCC(C2)O3)cc1C(=O)NCC45CC6CC(CC(C6)C4)C5
|
[O][=C][Branch2][Ring1][#Branch1][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][C][Branch1][P][C][N][C][C][C][N][C][C][Branch1][Ring2][C][Ring1][Branch2][O][Ring1][#Branch1][=C][C][=C][Ring1][S][Cl]
|
YVDKBJBYBPODBK-UHFFFAOYSA-N
|
N-(1-adamantylmethyl)-2-chloro-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-ylmethyl)benzamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CC3CNCC(C2)O3)ccc1Cl?
Options:
a 2.70
b 0.51
c 1.21
d 1.75
e 0.23
f 1.55
Answer: f
|
|
CHEMBL62193
| 0.2
|
COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1
|
train
|
COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1
|
[C][O][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][C][Branch1][Ring1][O][C][=N][Ring2][Ring1][Ring1]
|
ZZORFUFYDOWNEF-UHFFFAOYSA-N
|
4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, or e.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1?
Options:
a: 3.10
b: 0.20
c: 3.00
d: 1.81
e: 3.05
Answer: b
|
|
CHEMBL1784338
| 1.43
|
Cc1cc(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)c(C)cn1
|
train
|
Cc1cc(CCC2CCN(CC2)S(=O)(=O)CC3(CCOCC3)N(O)C=O)c(C)cn1
|
[C][C][=C][C][Branch2][Ring2][#Branch1][C][C][C][C][C][N][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][#Branch1][N][Branch1][C][O][C][=O][C][C][O][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2][=C][Branch1][C][C][C][=N][Ring2][Ring1][=N]
|
FUEVUWZQRYWTIH-UHFFFAOYSA-N
|
N-[4-[[4-[2-(2,5-dimethylpyridin-4-yl)ethyl]piperidin-1-yl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the octanol/water distribution coefficient of the SMILES Cc1cc(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)c(C)cn1?
Options:
(a) 1.43
(b) 1.60
(c) 3.40
(d) 3.20
(e) 0.60
(f) 2.99
Answer: a
|
|
CHEMBL1650698
| 2.47
|
C[C@H](Nc1ncc(F)c(Nc2cc(C3CC3)[nH]n2)n1)c1ncc(F)cn1
|
train
|
C[C@H](Nc1ncc(F)c(Nc2cc([nH]n2)C3CC3)n1)c4ncc(F)cn4
|
[C][C@H1][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][F][C][Branch1][S][N][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][=N][Ring1][S][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1]
|
PFXXPRYKFJNBAN-QMMMGPOBSA-N
|
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the octanol/water distribution coefficient of the SMILES C[C@H](Nc1ncc(F)c(Nc2cc(C3CC3)[nH]n2)n1)c1ncc(F)cn1?
Options:
a 2.47
b -0.84
c 2.35
d 3.56
e 1.66
f -0.12
Answer: a
|
|
CHEMBL2062583
| 2.48
|
CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCCO
|
train
|
CC(=O)Nc1ccc2c(c1)c(cn2CCCO)c3cc(NC4CC4)n5ncc(C#N)c5n3
|
[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][#Branch2][C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][#C][=C][N][Ring2][Ring1][Branch1][C][C][C][O]
|
OAKYYFZNZIPXEQ-UHFFFAOYSA-N
|
N-[3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(3-hydroxypropyl)indol-5-yl]acetamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, or c.
Question: What is the logD at pH 7.4 of the SMILES CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCCO?
Options:
a.) 2.07
b.) 2.48
c.) 3.48
Answer: b
|
|
CHEMBL4
| -0.45
|
CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
|
train
|
CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O
|
[C][C][C][O][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring2][Ring1][Branch2][C][Ring2][Ring1][=Branch1][=Ring1][#Branch2]
|
GSDSWSVVBLHKDQ-UHFFFAOYSA-N
|
7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the octanol/water distribution coefficient of the SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23?
Options:
a.) 1.07
b.) -0.45
c.) 3.15
d.) 0.85
Answer: b
|
|
CHEMBL492234
| 2.6
|
COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)c(=O)sn3C)c1
|
train
|
COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3N(C)SC(=O)c3c2)c1
|
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][S][N][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1]
|
WSDBCZFGPGHNDE-UHFFFAOYSA-N
|
methyl4-methyl-3-[(1-methyl-3-oxo-2,1-benzothiazol-5-yl)sulfonylamino]benzoate
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, or c.
Question: What is the octanol/water distribution coefficient of the SMILES COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)c(=O)sn3C)c1?
Options:
[a] 2.60
[b] 0.79
[c] 1.52
Answer: a
|
|
CHEMBL131921
| 3.5
|
COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
|
train
|
COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O
|
[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1]
|
WUADCCWRTIWANL-UHFFFAOYSA-N
|
5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the logD at pH 7.4 of the SMILES COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1?
Options:
[a] 3.50
[b] 1.52
[c] 2.41
[d] -0.34
Answer: a
|
|
CHEMBL133501
| 2.01
|
O=CN1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1
|
train
|
Fc1cc(cc(F)c1C2=CCN(CC2)C=O)N3C[C@H](COc4ccon4)OC3=O
|
[O][=C][N][C][C][=C][Branch2][Ring2][Ring2][C][=C][Branch1][C][F][C][=C][Branch2][Ring1][Ring2][N][C][C@H1][Branch1][#Branch2][C][O][C][C][=C][O][N][=Ring1][Branch1][O][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring2][F][C][C][Ring2][Ring1][O]
|
PAKMUOFMBAPGIG-CQSZACIVSA-N
|
4-[2,6-difluoro-4-[(5R)-5-(1,2-oxazol-3-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, or e.
Question: What is the logD at pH 7.4 of the SMILES O=CN1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1?
Options:
a: 3.40
b: 1.69
c: 1.95
d: 2.01
e: -0.76
Answer: d
|
|
CHEMBL2087854
| 3.59
|
C#CC(C)n1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
|
train
|
CC(C#C)N1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c3C1=O)c6cncn6C
|
[C][#C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][N][=C][N][Ring1][Branch1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][N][=C][Ring2][Ring1][#Branch1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring2][Ring1][S][=O]
|
GXKBYITWIIEZIQ-UHFFFAOYSA-N
|
5-but-3-yn-2-yl-2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, or c.
Question: What is the logD at pH 7.4 of the SMILES C#CC(C)n1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O?
Options:
a) 4.50
b) 2.79
c) 3.59
Answer: c
|
|
CHEMBL1689126
| 0.18
|
C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccccc1
|
train
|
C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc3ccccc3
|
[C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
GMFBGMFMMAVODH-INIZCTEOSA-N
|
2-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]aceticacid
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccccc1?
Options:
a: 2.50
b: 0.18
c: 3.14
d: 4.21
Answer: b
|
|
CHEMBL1650728
| 2.6
|
COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)n[nH]1
|
train
|
COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)n[nH]1
|
[C][O][C][=C][C][Branch2][Ring1][=N][N][C][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][C][=C][Ring1][S][Br][=N][NH1][Ring2][Ring1][#Branch1]
|
WMZWKZSZFLNJAR-ZETCQYMHSA-N
|
5-bromanyl-N2-[(1S)-1-(5-fluoranylpyrimidin-2-yl)ethyl]-N4-(5-methoxy-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)n[nH]1?
Options:
a) 2.60
b) 2.51
c) 0.05
d) 2.37
e) 2.26
f) 3.43
Answer: a
|
|
CHEMBL1800528
| 2.1
|
COc1ccnc(CCc2nc3c(C)ccnc3[nH]2)c1
|
train
|
COc1ccnc(CCc2nc3c(C)ccnc3[nH]2)c1
|
[C][O][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][C][C][=N][C][=C][Branch1][C][C][C][=C][N][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][=C][Ring2][Ring1][C]
|
UFFMLXIMOZMLNJ-UHFFFAOYSA-N
|
2-[2-(4-methoxypyridin-2-yl)ethyl]-7-methyl-3H-imidazo[4,5-b]pyridine
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, or c.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES COc1ccnc(CCc2nc3c(C)ccnc3[nH]2)c1?
Options:
[a] 3.36
[b] 2.10
[c] 0.02
Answer: b
|
|
CHEMBL143305
| 3.72
|
Cc1cc(CCCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1
|
train
|
Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1
|
[C][C][C][=C][Branch2][Ring1][#Branch2][C][C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][Branch2][C][=N][C][C][O][Ring1][Branch1][C][=C][Ring1][N][Cl][O][N][=Ring2][Ring1][=Branch1]
|
TUGBWRGTMLOFAX-UHFFFAOYSA-N
|
5-[3-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]propyl]-3-methyl-1,2-oxazole
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, or c.
Question: What is the logD at pH 7.4 of the SMILES Cc1cc(CCCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1?
Options:
a -0.92
b 1.16
c 3.72
Answer: c
|
|
CHEMBL15245
| 1.65
|
COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
|
train
|
COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
|
[C][O][C][=Branch1][C][=O][C@@H1][C@H1][C][C@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][Ring1][=N][C][C@@H1][Ring1][P][C][C][C@@H1][Ring2][Ring1][Branch1][O]
|
BLGXFZZNTVWLAY-SCYLSFHTSA-N
|
methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O?
Options:
[a] 2.70
[b] 1.65
[c] 3.41
[d] 0.89
[e] 1.27
[f] 0.58
Answer: b
|
|
CHEMBL1852688
| 3.7
|
CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
|
train
|
CCN1CCN(CC1)c2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)cc2
|
[C][C][N][C][C][N][Branch2][Branch1][#Branch1][C][=C][C][=C][Branch2][Ring2][O][N][C][=C][C][Branch2][Ring1][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][Cl][=N][C][=N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=C][C][C][Ring2][Ring2][Ring2]
|
QADPYRIHXKWUSV-UHFFFAOYSA-N
|
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1?
Options:
a 1.66
b 1.20
c 3.78
d 3.70
Answer: d
|
|
CHEMBL2171169
| 2.2
|
CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
|
train
|
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
|
[C][C][Branch1][C][C][N][Branch2][Ring1][N][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O]
|
MTLMDZJUGDUTCP-PTGPVQHPSA-N
|
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O?
Options:
a 1.53
b 1.70
c 2.20
d 1.25
Answer: c
|
|
CHEMBL2331746
| 1.49
|
Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4ccccc4)c3)C2)c(=O)[nH]c1=O
|
train
|
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4ccccc4)c3)C(=O)NC1=O
|
[C][C][=C][N][Branch2][Ring2][#Branch2][C@H1][C][C][C][N][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][=C][=O]
|
JSINAUYMOGMNAG-INIZCTEOSA-N
|
1-[(3S)-1-(4-hydroxy-3-phenoxyphenyl)sulfonylpiperidin-3-yl]-5-methylpyrimidine-2,4-dione
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the octanol/water distribution coefficient of the SMILES Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4ccccc4)c3)C2)c(=O)[nH]c1=O?
Options:
(a) 2.21
(b) 0.70
(c) 2.30
(d) 2.40
(e) 1.49
(f) 0.21
Answer: e
|
|
CHEMBL1790041
| -0.95
|
CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
|
train
|
CNC(=C[N+](=O)[O-])NCCSCc1oc(CN(C)C)cc1
|
[C][N][C][=Branch1][#Branch1][=C][N+1][=Branch1][C][=O][O-1][N][C][C][S][C][C][=C][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][O][Ring1][=Branch2]
|
VMXUWOKSQNHOCA-UHFFFAOYSA-N
|
1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, or e.
Question: What is the logD at pH 7.4 of the SMILES CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1?
Options:
a -0.95
b 2.20
c 1.42
d 1.98
e 3.47
Answer: a
|
|
CHEMBL1502799
| 2.02
|
FC(F)c1nc2ccccc2[nH]1
|
train
|
FC(F)c1nc2ccccc2[nH]1
|
[F][C][Branch1][C][F][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
|
PURNIHSRWGYONZ-UHFFFAOYSA-N
|
2-(difluoromethyl)-1H-benzimidazole
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, or c.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES FC(F)c1nc2ccccc2[nH]1?
Options:
a: 0.54
b: 2.02
c: 0.85
Answer: b
|
|
CHEMBL2208436
| 3.09
|
N#Cc1cccc(OC[C@@H](O)CNC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1
|
train
|
O[C@@H](CNC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)COc3cccc(c3)C#N
|
[N][#C][C][=C][C][=C][C][Branch2][Ring2][C][O][C][C@@H1][Branch1][C][O][C][N][C][C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C][=C][Ring2][Ring1][O]
|
DPJWTHMHDTUYEX-IBGZPJMESA-N
|
3-[(2S)-3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]benzonitrile
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the logD at pH 7.4 of the SMILES N#Cc1cccc(OC[C@@H](O)CNC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1?
Options:
a) 0.50
b) 0.70
c) 3.09
d) 2.80
Answer: c
|
|
CHEMBL480445
| 2.18
|
COc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1
|
train
|
COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1N4CCN(C)CC4
|
[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1]
|
ZJODRBGRKHPTDB-UHFFFAOYSA-N
|
4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, or c.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES COc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1?
Options:
a. 2.18
b. 3.40
c. 3.10
Answer: a
|
|
CHEMBL1392670
| 4.4
|
O=C(Oc1ccccc1O)c1cccc2ccccc12
|
train
|
Oc1ccccc1OC(=O)c2cccc3ccccc23
|
[O][=C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
|
ZVYNZOQFCLCEBZ-UHFFFAOYSA-N
|
(2-hydroxyphenyl)naphthalene-1-carboxylate
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, or c.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES O=C(Oc1ccccc1O)c1cccc2ccccc12?
Options:
a 1.72
b 2.22
c 4.40
Answer: c
|
|
CHEMBL1455477
| 3.28
|
COc1ccccc1CNc1cc(C)ccn1
|
train
|
COc1ccccc1CNc2cc(C)ccn2
|
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1]
|
DQTYKRWNTJBXSF-UHFFFAOYSA-N
|
N-[(2-methoxyphenyl)methyl]-4-methylpyridin-2-amine
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, or e.
Question: What is the octanol/water distribution coefficient of the SMILES COc1ccccc1CNc1cc(C)ccn1?
Options:
a 3.28
b 2.74
c 0.30
d 2.50
e 1.90
Answer: a
|
|
CHEMBL1939414
| 3.04
|
Nc1nc(Nc2cccc(Br)c2)c2nc[nH]c2n1
|
train
|
Nc1nc(Nc2cccc(Br)c2)c3nc[nH]c3n1
|
[N][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][N][=C][NH1][C][Ring1][Branch1][=N][Ring1][P]
|
JPVDTQHICMAEST-UHFFFAOYSA-N
|
6-N-(3-bromophenyl)-9H-purine-2,6-diamine
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, or c.
Question: What is the octanol/water distribution coefficient of the SMILES Nc1nc(Nc2cccc(Br)c2)c2nc[nH]c2n1?
Options:
a.) 1.25
b.) 3.04
c.) 1.50
Answer: b
|
|
CHEMBL1617016
| 3.12
|
Nc1c2c(nc3ccc(Br)cc13)N(c1ccccc1)CC2
|
train
|
Nc1c2CCN(c3ccccc3)c2nc4ccc(Br)cc14
|
[N][C][=C][C][=Branch1][#C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][O][Ring1][#Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]
|
DNFFJORSUVCABG-UHFFFAOYSA-N
|
6-bromo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the logD at pH 7.4 of the SMILES Nc1c2c(nc3ccc(Br)cc13)N(c1ccccc1)CC2?
Options:
(a) 3.12
(b) 0.52
(c) 3.25
(d) 2.15
(e) 3.58
(f) 2.90
Answer: a
|
|
CHEMBL2207600
| 0.06
|
COc1cc(OC)c(S(=O)(=O)N(c2ccc(C)cc2)c2ccc(C)cc2)cc1NC(=O)CCC(=O)O
|
train
|
COc1cc(OC)c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N(c2ccc(C)cc2)c3ccc(C)cc3
|
[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O]
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KSPFXCDJIGBEQP-UHFFFAOYSA-N
|
4-[5-[bis(4-methylphenyl)sulfamoyl]-2,4-dimethoxyanilino]-4-oxobutanoicacid
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, or c.
Question: What is the logD at pH 7.4 of the SMILES COc1cc(OC)c(S(=O)(=O)N(c2ccc(C)cc2)c2ccc(C)cc2)cc1NC(=O)CCC(=O)O?
Options:
a.) 1.42
b.) 2.59
c.) 0.06
Answer: c
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|
CHEMBL404957
| 1.11
|
CC(C)C[C@H](N)c1nnc(S(=O)(=O)Cc2ccc(F)cc2)o1
|
train
|
CC(C)C[C@H](N)c1oc(nn1)S(=O)(=O)Cc2ccc(F)cc2
|
[C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][=N][N][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][S]
|
OBQXZDOJHLJHCX-LBPRGKRZSA-N
|
(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, or c.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES CC(C)C[C@H](N)c1nnc(S(=O)(=O)Cc2ccc(F)cc2)o1?
Options:
a 2.50
b 1.11
c 2.12
Answer: b
|
|
CHEMBL520252
| 2.81
|
Cc1ccc(NC(=O)c2cccc(OCC(C)C)c2)cc1C(=O)Nc1cccnc1
|
train
|
CC(C)COc1cccc(c1)C(=O)Nc2ccc(C)c(c2)C(=O)Nc3cccnc3
|
[C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1]
|
QHAUVGUPQQFAJT-UHFFFAOYSA-N
|
2-methyl-5-[[3-(2-methylpropoxy)benzoyl]amino]-N-pyridin-3-ylbenzamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES Cc1ccc(NC(=O)c2cccc(OCC(C)C)c2)cc1C(=O)Nc1cccnc1?
Options:
a: 2.90
b: 2.81
c: 3.00
d: 2.65
Answer: b
|
|
CHEMBL190747
| 3.52
|
COc1ccc(OC)c(CNC(=O)c2cccnc2Oc2ccccc2)c1
|
train
|
COc1ccc(OC)c(CNC(=O)c2cccnc2Oc3ccccc3)c1
|
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2]
|
CZRGSUVBZMHYLX-UHFFFAOYSA-N
|
N-[(2,5-dimethoxyphenyl)methyl]-2-phenoxypyridine-3-carboxamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, or e.
Question: What is the logD at pH 7.4 of the SMILES COc1ccc(OC)c(CNC(=O)c2cccnc2Oc2ccccc2)c1?
Options:
a) 2.06
b) 1.28
c) -1.01
d) 0.42
e) 3.52
Answer: e
|
|
CHEMBL1079175
| 2.5
|
NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1
|
train
|
NC1(CCC1)c2ccc(cc2)c3nc4C=CN5C(=O)NN=C5c4cc3c6ccccc6
|
[N][C][Branch2][Ring2][O][C][=C][C][=C][Branch2][Ring1][#C][C][=N][C][C][=C][N][C][=Branch1][C][=O][NH1][N][=C][Ring1][=Branch1][C][=Ring1][#Branch2][C][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][C][C][C][Ring2][Ring1][=C]
|
ULDXWLCXEDXJGE-UHFFFAOYSA-N
|
8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the octanol/water distribution coefficient of the SMILES NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1?
Options:
a 3.56
b 3.14
c 2.70
d 1.50
e 2.50
f 1.87
Answer: e
|
|
CHEMBL1824042
| 1.33
|
O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1
|
train
|
Clc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1
|
[O][=C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][C][C][N][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N][C][C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][N][N][Ring2][Ring1][S]
|
RZIVGMQLIWOSLN-UHFFFAOYSA-N
|
6-[[[1-[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, or e.
Question: What is the logD at pH 7.4 of the SMILES O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1?
Options:
a 2.80
b 2.66
c 1.33
d -0.27
e 3.00
Answer: c
|
|
CHEMBL181502
| 3.2
|
CN(C(=O)C1CCC1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
|
train
|
CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)C4CCC4
|
[C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1]
|
HCQDGTHSLFFEBG-UHFFFAOYSA-N
|
N-[1-(3,3-diphenylpropyl)piperidin-4-yl]-N-methylcyclobutanecarboxamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, or c.
Question: What is the logD at pH 7.4 of the SMILES CN(C(=O)C1CCC1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1?
Options:
a) 3.20
b) 3.17
c) 2.58
Answer: a
|
|
CHEMBL470915
| 3.53
|
N#Cc1nc(NC2CC3CCC2C3)c(N)c(N2CCOCC2)n1
|
train
|
Nc1c(NC2CC3CCC2C3)nc(nc1N4CCOCC4)C#N
|
[N][#C][C][=N][C][Branch1][=N][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][=C][Branch1][C][N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1]
|
CAEDNKKZJRIJKC-UHFFFAOYSA-N
|
5-amino-4-(2-bicyclo[2.2.1]heptanylamino)-6-morpholin-4-ylpyrimidine-2-carbonitrile
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES N#Cc1nc(NC2CC3CCC2C3)c(N)c(N2CCOCC2)n1?
Options:
a 2.06
b 2.57
c 2.56
d 3.53
e 2.84
f 3.20
Answer: d
|
|
CHEMBL42
| 3.08
|
CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
|
train
|
CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24
|
[C][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1]
|
QZUDBNBUXVUHMW-UHFFFAOYSA-N
|
3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, or e.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1?
Options:
[a] 3.08
[b] 3.90
[c] 0.98
[d] 1.20
[e] 2.60
Answer: a
|
|
CHEMBL2171046
| 1.52
|
Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)cc4Cl)CC3)CC2)cc1
|
train
|
Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)cc4Cl
|
[C][C][=C][C][=C][Branch2][Ring2][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][N][C][C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][P]
|
STXMJDYUJFBELE-UHFFFAOYSA-N
|
4-[4-(2,4-dichlorophenoxy)piperidin-1-yl]-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the octanol/water distribution coefficient of the SMILES Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)cc4Cl)CC3)CC2)cc1?
Options:
a 1.60
b 3.51
c -0.01
d 1.52
e 2.35
f 0.23
Answer: d
|
|
CHEMBL144960
| 3.33
|
O=c1ccoc2cc(OCc3ccccc3)ccc12
|
train
|
O=C1C=COc2cc(OCc3ccccc3)ccc12
|
[O][=C][C][=C][O][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Ring1][=C]
|
YWVWZOJGNFBRHJ-UHFFFAOYSA-N
|
7-phenylmethoxychromen-4-one
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the octanol/water distribution coefficient of the SMILES O=c1ccoc2cc(OCc3ccccc3)ccc12?
Options:
a. 3.70
b. 3.15
c. 1.87
d. 0.77
e. 3.33
f. 0.25
Answer: e
|
|
CHEMBL271023
| 0.79
|
[O-][S+](c1ccccc1)c1ccc2nnnn2n1
|
train
|
[O-][S+](c1ccccc1)c2ccc3nnnn3n2
|
[O-1][S+1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][N][=Ring1][=Branch2]
|
JFSXSNSCPNFCDM-UHFFFAOYSA-N
|
oxido-phenyl-(tetrazolo[1,5-b]pyridazin-6-yl)sulfanium
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, or c.
Question: What is the logD at pH 7.4 of the SMILES [O-][S+](c1ccccc1)c1ccc2nnnn2n1?
Options:
(a) 0.31
(b) 0.79
(c) 3.80
Answer: b
|
|
CHEMBL2178393
| 2
|
Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
|
train
|
Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
|
[N][C][=N][N][=C][Branch2][Ring1][=N][C][C][S][C][C][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C][S][Ring2][Ring1][=Branch2]
|
SWXIKLMDWGQGKU-UHFFFAOYSA-N
|
N-[5-[2-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, or c.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1?
Options:
[a] 2.00
[b] 2.40
[c] 2.94
Answer: a
|
|
CHEMBL1809049
| 4
|
COc1cc(OC2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
|
train
|
COc1cc(OC2CCN(CC2)C(=O)C)ccc1Nc3ncc(Cl)c(n3)c4cnc5ccccn45
|
[C][O][C][=C][C][Branch1][P][O][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][S][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][S]
|
RNGFVIWQFGXUID-UHFFFAOYSA-N
|
1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenoxy]piperidin-1-yl]ethanone
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES COc1cc(OC2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1?
Options:
a) 1.84
b) 2.13
c) 4.00
d) 2.48
Answer: c
|
|
CHEMBL74380
| 0.7
|
COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O
|
train
|
COC1\C=C\OC2(C)Oc3c(C)c(O)c4C(=O)C(=CC(=O)c4c3C2=O)NC(=O)\C(=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(=O)C)C1C)\C
|
[C][O][C][/C][=C][/O][C][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=Branch1][Branch2][=C][Ring1][Branch2][C][Ring1][N][=O][C][=Branch1][C][=O][C][=C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][/C][Branch1][C][C][=C][\C][=C][\C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring2][Ring2][=N][C][C][Ring2][Ring2][Ring1][=O]
|
BTVYFIMKUHNOBZ-AEZIOYLSSA-N
|
[(9E,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the logD at pH 7.4 of the SMILES COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O?
Options:
a 2.82
b 0.70
c 3.52
d 2.40
Answer: b
|
|
CHEMBL257600
| 3.67
|
Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
|
train
|
CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cc(cn6C)C#N)c3C1=O
|
[C][N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][=N][=N][N][Ring1][S][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1]
|
CFJFLGFKZVSNPA-UHFFFAOYSA-N
|
5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the logD at pH 7.4 of the SMILES Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12?
Options:
a. 3.65
b. 3.67
c. 2.70
d. 2.62
Answer: b
|
|
CHEMBL1362558
| 0.87
|
Cn1sc(NC(=O)c2cccc(Cl)c2)nc1=O
|
train
|
CN1SC(=NC1=O)NC(=O)c2cccc(Cl)c2
|
[C][N][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][C][Ring1][#C][=O]
|
QSVODSMJXQAITH-UHFFFAOYSA-N
|
3-chloro-N-(2-methyl-3-oxo-1,2,4-thiadiazol-5-yl)benzamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the octanol/water distribution coefficient (logD at pH 7.4) of the SMILES Cn1sc(NC(=O)c2cccc(Cl)c2)nc1=O?
Options:
a: 2.50
b: 2.70
c: 0.87
d: 1.05
e: -0.04
f: 3.12
Answer: c
|
|
CHEMBL1945035
| 1.58
|
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccccc3CNCCc3ccccc3F)c2s1
|
train
|
O[C@@H](CNCCc1ccccc1CNCCc2ccccc2F)c3ccc(O)c4NC(=O)Sc34
|
[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][=C][C@@H1][Branch1][C][O][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][=C][S][Ring2][Ring1][P]
|
XXPNWYXHQVWMTB-QHCPKHFHSA-N
|
7-[(1R)-2-[2-[2-[[2-(2-fluorophenyl)ethylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, or d.
Question: What is the logD at pH 7.4 of the SMILES O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccccc3CNCCc3ccccc3F)c2s1?
Options:
[a] 1.75
[b] -0.69
[c] 1.58
[d] 3.31
Answer: c
|
|
CHEMBL551360
| 2.62
|
O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c(=O)n(C(CO)CO)ccc12
|
train
|
OCC(CO)N1C=Cc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2C1=O
|
[O][=C][Branch2][Ring1][=Branch1][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][=C][C][=C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][Branch1][Ring1][C][O][C][O][C][=C][C][Ring1][S][=Ring1][N]
|
POPXTQJORVQTRM-UHFFFAOYSA-N
|
2-(1-adamantyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, or e.
Question: What is the octanol/water distribution coefficient of the SMILES O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c(=O)n(C(CO)CO)ccc12?
Options:
a) 1.03
b) 2.62
c) 2.40
d) 0.51
e) 1.82
Answer: b
|
|
CHEMBL1783284
| 3.37
|
COc1ccc(-c2c(F)ccc3c(N)c(C(=O)NC4CC4)nnc23)c(OC)n1
|
train
|
COc1ccc(c(OC)n1)c2c(F)ccc3c(N)c(nnc23)C(=O)NC4CC4
|
[C][O][C][=C][C][=C][Branch2][Ring2][C][C][=C][Branch1][C][F][C][=C][C][=C][Branch1][C][N][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=N][N][=C][Ring2][Ring1][C][Ring1][=N][C][Branch1][Ring1][O][C][=N][Ring2][Ring1][#Branch2]
|
FGOCJZANGVRDDB-UHFFFAOYSA-N
|
4-amino-N-cyclopropyl-8-(2,6-dimethoxypyridin-3-yl)-7-fluorocinnoline-3-carboxamide
|
Task: Please answer the multiple choice question below with {%multiple_choice_enum%3-6%aA1}.
Question: What is the {exp__names__noun} of the {SMILES__description} {SMILES#}?
Options:
{exp%}
Answer: {%multiple_choice_result}
|
Task: Please answer the multiple choice question below with a, b, c, d, e, or f.
Question: What is the logD at pH 7.4 of the SMILES COc1ccc(-c2c(F)ccc3c(N)c(C(=O)NC4CC4)nnc23)c(OC)n1?
Options:
(a) 2.68
(b) 1.60
(c) 3.37
(d) 3.98
(e) 0.73
(f) 4.24
Answer: c
|
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