spec2struct
Collection
3 items
•
Updated
Dataset Viewer
smiles
large_stringlengths 1
225
| molecular_formula
large_stringlengths 2
18
|
|---|---|
OC1[C@H]2COC[C@H]1CN(Cc1ccccc1)C2
|
C14H19NO2
|
COC(=O)[C@@]1(Cc2ccccc2)C(=O)C[C@H]2CC[C@H]1N2Cc1cccc(OC)c1
|
C24H27NO4
|
OC1[C@@H]2COC[C@@H]1CN(Cc1ccccc1)C2
|
C14H19NO2
|
CCCC[C@@]1(C(=O)OC)C(=O)C[C@H]2CC[C@H]1N2Cc1cccc(OC)c1
|
C21H29NO4
|
CCCC[C@]1(C(=O)OC)C(=O)C[C@H]2CC[C@H]1N2Cc1cccc(OC)c1
|
C21H29NO4
|
COC(=O)[C@]1(CC=C(C)C)C(=O)C[C@H]2CC[C@H]1N2Cc1cccc(OC)c1
|
C22H29NO4
|
COC(=O)[C@@]1(CC=C(C)C)C(=O)C[C@H]2CC[C@H]1N2Cc1cccc(OC)c1
|
C22H29NO4
|
COC(=O)[C@@]1(Cc2ccccc2)C(=O)C[C@H]2CC[C@H]1N2Cc1ccccc1
|
C23H25NO3
|
COC(=O)[C@]1(Cc2ccccc2)C(=O)C[C@H]2CC[C@H]1N2Cc1ccccc1
|
C23H25NO3
|
CCCC[C@@]1(C(=O)OC)C(=O)C[C@H]2CC[C@H]1N2Cc1ccccc1
|
C20H27NO3
|
CCCC[C@]1(C(=O)OC)C(=O)C[C@H]2CC[C@H]1N2Cc1ccccc1
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C20H27NO3
|
CC1(C)[C@]2(C)CC[C@]1(C(=O)Nc1ccccc1F)OC2=O
|
C16H18FNO3
|
COC(=O)[C@]1(CC=C(C)C)C(=O)C[C@H]2CC[C@H]1N2Cc1ccccc1
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C21H27NO3
|
COC(=O)[C@@]1(CC=C(C)C)C(=O)C[C@H]2CC[C@H]1N2Cc1ccccc1
|
C21H27NO3
|
COC(=O)[C@@]1(CCC#N)C(=O)C[C@H]2CC[C@H]1N2Cc1cccc(OC)c1
|
C20H24N2O4
|
CC1(C)[C@]2(C)CC[C@]1(C(=O)Nc1ccc(C(F)(F)F)cc1)OC2=O
|
C17H18F3NO3
|
CC1(C)[C@]2(C)CC[C@]1(C(=O)NCc1ccc(F)cc1)OC2=O
|
C17H20FNO3
|
CC1(C)[C@]2(C)CC[C@]1(C(=O)Nc1ccc(F)cc1F)OC2=O
|
C16H17F2NO3
|
CC1(C)[C@]2(C)CC[C@]1(C(=O)Nc1ccc(F)c(F)c1)OC2=O
|
C16H17F2NO3
|
CC1(C)[C@]2(C(=O)Nc3cccc(C(F)(F)F)c3)CC[C@]1(C)C(=O)C2
|
C18H20F3NO2
|
CC1(C)[C@]2(C(=O)Nc3ccc(C(F)(F)F)cc3)CC[C@]1(C)C(=O)C2
|
C18H20F3NO2
|
CC1(C)[C@]2(C(=O)Nc3ccc(F)cc3)CC[C@]1(C)C(=O)C2=O
|
C17H18FNO3
|
CC1(C)[C@]2(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC[C@]1(C)C(=O)C2=O
|
C18H18F3NO4
|
CC1(C)[C@]2(C(=O)Nc3cc(F)ccc3F)CC[C@]1(C)C(=O)C2=O
|
C17H17F2NO3
|
C[C@@H]1CCc2cc(F)ccc2N1C(=O)[C@@]12CC[C@H](CC1=O)C2(C)C
|
C20H24FNO2
|
C[C@H]1CCc2cc(F)ccc2N1C(=O)[C@@]12CC[C@H](CC1=O)C2(C)C
|
C20H24FNO2
|
CC1(C)[C@]2(C(=O)Nc3ccccc3F)CC[C@]1(C)c1nc3ccccc3nc12
|
C23H22FN3O
|
CC1(C)[C@]2(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC[C@]1(C)c1nc3ccccc3nc12
|
C24H22F3N3O2
|
CC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1nc3ccccc3nc12
|
C24H22F3N3O2
|
C=C(C)C[C@H]1N(Cc2ccc(OC)cc2)C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]21O3
|
C21H23NO5
|
C=C(C)C[C@@H]1N(Cc2ccc(OC)cc2)C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@]12O3
|
C21H23NO5
|
O=C1NC=N[C@@H]2N=CN[C@@H]12
|
C5H6N4O
|
CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(C(=O)N4CCCCCC4)CC3)C2=O)cc1
|
C25H33N3O5
|
CC(C)(CO)N1C[C@@H]2CC[C@@H]1CN2
|
C10H20N2O
|
Fc1cccc2c1N[C@H](c1c3ccccc3cc3ccccc13)[C@@H]1CC=C[C@H]21
|
C26H20FN
|
CC(C)(C)OC(=O)N1[C@@H]2C=CCC23CC=C[C@@H]13
|
C14H19NO2
|
N[C@H]1C(=O)N=CNC1=O
|
C4H5N3O2
|
NC(=O)[C@H]1CNCCC1=O
|
C6H10N2O2
|
NC(=O)[C@@H]1CNCCC1=O
|
C6H10N2O2
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C[C@H](c1cnccn1)N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1
|
C17H28N4O2
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C[C@@H](c1cnccn1)N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1
|
C17H28N4O2
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C[C@H](c1ccccn1)N1CCC[C@@H](CO)C1
|
C13H20N2O
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C[C@@H](c1ccccn1)N1CCC[C@@H](CO)C1
|
C13H20N2O
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C[C@H](c1ccccn1)N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1
|
C18H29N3O2
|
C[C@@H](c1ccccn1)N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1
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C18H29N3O2
|
C[C@H](c1nccs1)N1CCC[C@@H](CO)C1
|
C11H18N2OS
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C[C@@H](c1nccs1)N1CCC[C@@H](CO)C1
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C11H18N2OS
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C[C@H](c1nccs1)N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1
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C16H27N3O2S
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C[C@@H](c1nccs1)N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1
|
C16H27N3O2S
|
O=C1C[C@@H](N2CCC(N3CCN(c4ccc(F)cc4)CC3)CC2)C(=O)N1c1ccc(Cl)cc1
|
C25H28ClFN4O2
|
O=C1C[C@@H](N2CCC(N3CCN(c4ccc(F)cc4)CC3)CC2)C(=O)N1c1ccc2c(c1)OCO2
|
C26H29FN4O4
|
O=C1C[C@@H](N2CCC(N3CCN(c4ccc(F)cc4)CC3)CC2)C(=O)N1c1ccc(F)c(Cl)c1
|
C25H27ClF2N4O2
|
O=C(N/N=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccc(I)c(O)c1
|
C20H13IN4O7
|
O=C(N/N=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1
|
C20H13N5O8
|
O=C(N/N=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
|
C20H13N5O8
|
O=[N+]([O-])c1ccc(N/N=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)nc1
|
C18H12N6O7
|
CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c1
|
C21H30N4O2S2
|
CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c1
|
C21H30N4O2S2
|
CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2[C@@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)c1
|
C21H30N4O2S2
|
CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2[C@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)c1
|
C21H30N4O2S2
|
CS(=O)(=O)N1C[C@@H]2C[C@@H]1CN2
|
C6H12N2O2S
|
CC1(C)[C@@H]2CC[C@@H]1C(=O)C2
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C9H14O
|
COc1cc(/C=N\NC(=O)c2ccc(I)c(O)c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
|
C21H15IN4O8
|
O=C(O)C1[C@H]2[C@H]1[C@H]1C=C[C@H]2C1
|
C9H10O2
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O=C(O)C1[C@H]2[C@H]1[C@@H]1C=C[C@@H]2C1
|
C9H10O2
|
CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@H]5C[C@@]6(C)C(=O)O[C@@H]6[C@H](O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
|
C30H46O4
|
CC1(C)[C@H]2CC[C@]3(C)[C@H](CC=C4[C@H]5C[C@@]6(C)C(=O)O[C@@H]6[C@H](O)[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
|
C30H46O4
|
CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@H]5C[C@@]6(C)C(=O)O[C@H]6[C@H](O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
|
C30H46O4
|
CC1(C)[C@H]2CC[C@]3(C)[C@H](CC=C4[C@H]5C[C@@]6(C)C(=O)O[C@H]6[C@H](O)[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
|
C30H46O4
|
C[C@@H]1C(=O)O[C@H]2C[C@]34[C@@H]5C[C@@H](C(C)(C)C)[C@]36[C@H](OC(=O)[C@H]6O)O[C@@]4(C(=O)O5)[C@@]21O
|
C20H24O9
|
C[C@H]1C(=O)O[C@H]2C[C@]34[C@@H]5C[C@@H](C(C)(C)C)[C@]36[C@H](OC(=O)[C@H]6O)O[C@@]4(C(=O)O5)[C@@]21O
|
C20H24O9
|
C[C@@H]1C(=O)O[C@@H]2C[C@]34[C@@H]5C[C@@H](C(C)(C)C)[C@]36[C@H](OC(=O)[C@H]6O)O[C@@]4(C(=O)O5)[C@]12O
|
C20H24O9
|
C[C@H]1C(=O)O[C@@H]2C[C@]34[C@@H]5C[C@@H](C(C)(C)C)[C@]36[C@H](OC(=O)[C@H]6O)O[C@@]4(C(=O)O5)[C@@]21O
|
C20H24O9
|
[C-]#[N+][C@@H](c1ccccc1F)S(=O)(=O)c1ccc(C)cc1
|
C15H12FNO2S
|
[C-]#[N+][C@H](c1ccccc1F)S(=O)(=O)c1ccc(C)cc1
|
C15H12FNO2S
|
O=C1[C@@H]2[C@@H](C(=O)N1c1n[nH]c(-c3ccco3)n1)[C@H]1C=C[C@H]2C1
|
C15H12N4O3
|
[C-]#[N+][C@@H](c1cccc(F)c1)S(=O)(=O)c1ccc(C)cc1
|
C15H12FNO2S
|
[C-]#[N+][C@H](c1cccc(F)c1)S(=O)(=O)c1ccc(C)cc1
|
C15H12FNO2S
|
[C-]#[N+][C@@H](c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C)cc1
|
C16H12F3NO2S
|
[C-]#[N+][C@H](c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C)cc1
|
C16H12F3NO2S
|
NS(=O)(=O)[C@H]1C[C@H]2CC[C@H]1C2
|
C7H13NO2S
|
C[C@H]1CC[C@@]2(O)C(C)(C)[C@H]3CC[C@@]2(C)[C@H]1C3
|
C15H26O
|
NS(=O)(=O)[C@]12CC[C@@H](CC1=O)C2
|
C7H11NO3S
|
NS(=O)(=O)[C@@]12CC[C@H](CC1=O)C2
|
C7H11NO3S
|
O=C(O)CN[C@@H]1CCCC[C@@H]1N(Cc1ccccc1)C1CC1
|
C18H26N2O2
|
O=C(O)CN[C@@H]1CCCC[C@H]1N(Cc1ccccc1)C1CC1
|
C18H26N2O2
|
CC(C)=CCC[C@]1(C)C2C[C@@H]3[C@@H](C2)C31C
|
C15H24
|
CC(C)=CCC[C@@]1(C)C2C[C@@H]3[C@@H](C2)C31C
|
C15H24
|
C[C@@H]1CC[C@H]2C(C)(C)[C@@H]3C[C@@]12CC[C@]3(C)O
|
C15H26O
|
O=C(Nc1ccccc1Cl)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
|
C18H18ClN3O2
|
CCOC(=O)[C@@H]1[C@@H]2CC[C@@H]1N(Cc1ccccc1)C2
|
C16H21NO2
|
CCOC(=O)[C@H]1[C@@H]2CC[C@@H]1N(Cc1ccccc1)C2
|
C16H21NO2
|
O=C(O)[C@@H]1[C@H]2CC[C@H]1N(Cc1ccccc1)C2
|
C14H17NO2
|
CCOC(=O)[C@@H]1[C@@H]2CC[C@@H]1N(C(=O)OC(C)(C)C)C2
|
C14H23NO4
|
CCOC(=O)[C@H]1[C@@H]2CC[C@@H]1N(C(=O)OC(C)(C)C)C2
|
C14H23NO4
|
O=C1[C@H]2CC[C@H]1N(Cc1ccccc1)C2
|
C13H15NO
|
CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H]1C2=O
|
C11H17NO3
|
CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1C2=O
|
C11H17NO3
|
Cl[C@@H]1[C@H]2CC[C@H]1N(Cc1ccccc1)C2
|
C13H16ClN
|
O=C1[C@H]2CC[C@H]1N(C(=O)OCc1ccccc1)C2
|
C14H15NO3
|
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Size of downloaded dataset files:
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Size of the auto-converted Parquet files:
1.87 GB
Number of rows:
82,335,768