smiles
large_stringlengths 1
225
| molecular_formula
large_stringlengths 2
18
|
|---|---|
O=C1[C@@H]2CC[C@@H]1N(C(=O)OCc1ccccc1)C2
|
C14H15NO3
|
O[C@@H]1[C@H]2CC[C@H]1N(Cc1ccccc1)C2
|
C13H17NO
|
O=C(O)c1cccc2c1N[C@H](c1ccc(F)cc1F)[C@H]1[C@@H]3CC[C@H](C3)[C@H]21
|
C21H19F2NO2
|
O=C(O)c1cccc2c1N[C@@H](c1ccc(F)cc1F)[C@H]1[C@@H]3CC[C@H](C3)[C@H]21
|
C21H19F2NO2
|
O=C(O)c1cccc2c1N[C@H](c1ccc(F)cc1F)[C@@H]1[C@@H]3CC[C@H](C3)[C@H]21
|
C21H19F2NO2
|
O=C(O)c1cccc2c1N[C@@H](c1ccc(F)cc1F)[C@@H]1[C@@H]3CC[C@H](C3)[C@H]21
|
C21H19F2NO2
|
Cc1nc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2cccc(C(=O)O)c2)N3)oc1C
|
C26H27N3O5S
|
Cc1nc(NS(=O)(=O)c2ccc3c(c2)[C@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2cccc(C(=O)O)c2)N3)oc1C
|
C26H27N3O5S
|
Cc1cc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2cccc(C(=O)O)c2)N3)no1
|
C25H25N3O5S
|
Cc1cc(NS(=O)(=O)c2ccc3c(c2)[C@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2cccc(C(=O)O)c2)N3)no1
|
C25H25N3O5S
|
CC(=O)[C@H](F)C(=O)N1CCCC1
|
C8H12FNO2
|
CC(=O)[C@@H](F)C(=O)N1CCCC1
|
C8H12FNO2
|
O=C(O)c1cccc2c1N[C@H](c1ccc(F)c(F)c1)[C@H]1[C@@H]3CC[C@H](C3)[C@H]21
|
C21H19F2NO2
|
O=C(O)c1cccc2c1N[C@@H](c1ccc(F)c(F)c1)[C@H]1[C@@H]3CC[C@H](C3)[C@H]21
|
C21H19F2NO2
|
O=C(O)c1cccc2c1N[C@H](c1ccc(F)c(F)c1)[C@@H]1[C@@H]3CC[C@H](C3)[C@H]21
|
C21H19F2NO2
|
O=C(O)c1cccc2c1N[C@@H](c1ccc(F)c(F)c1)[C@@H]1[C@@H]3CC[C@H](C3)[C@H]21
|
C21H19F2NO2
|
O=C1C=C[C@H]2[C@@H](S(=O)(=O)c3ccccc3)C[C@H]1N2Cc1ccccc1
|
C20H19NO3S
|
CC(C)(C)c1ccc(CN2[C@@H]3C=CC(=O)[C@@H]2[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1
|
C26H26N2O3
|
O=C1O[C@@H]([C@H](O)CO)C(O)=C1OP(=O)(O)O
|
C6H9O9P
|
O=C(O)c1cccc2c1N[C@H](c1cc(F)ccc1F)[C@H]1[C@@H]3CC[C@H](C3)[C@H]21
|
C21H19F2NO2
|
O=C(O)c1cccc2c1N[C@@H](c1cc(F)ccc1F)[C@H]1[C@@H]3CC[C@H](C3)[C@H]21
|
C21H19F2NO2
|
O=C(O)c1cccc2c1N[C@H](c1cc(F)ccc1F)[C@@H]1[C@@H]3CC[C@H](C3)[C@H]21
|
C21H19F2NO2
|
O=C(O)c1cccc2c1N[C@@H](c1cc(F)ccc1F)[C@@H]1[C@@H]3CC[C@H](C3)[C@H]21
|
C21H19F2NO2
|
O=C1CCC[C@@H]1C(=O)C(F)(F)F
|
C7H7F3O2
|
O=C1CCC[C@H]1C(=O)C(F)(F)F
|
C7H7F3O2
|
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=C1/C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O
|
C21H15ClN4O3S
|
O=C1OCC[C@H]1C(=O)C(F)(F)F
|
C6H5F3O3
|
O=C1OCC[C@@H]1C(=O)C(F)(F)F
|
C6H5F3O3
|
O=C(O)c1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1
|
C25H24N4O4S
|
O=C(O)c1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3[C@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1
|
C25H24N4O4S
|
CC(=O)Nc1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccc(C#N)cc1)N2
|
C23H23N3O
|
CC(=O)Nc1ccc2c(c1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccc(C#N)cc1)N2
|
C23H23N3O
|
O=C1O[C@H](C(=O)CCl)C(O)=C1O
|
C6H5ClO5
|
O=C(/C(Cl)=N/O)N1CCOCC1
|
C6H9ClN2O3
|
Cc1ccc(C(=O)[C@]2(C)[C@H]3c4ccccc4OC(=O)[C@@]32C(=O)c2cc3ccccc3oc2=O)cc1
|
C29H20O6
|
Cc1ccc(C(=O)[C@@]2(C)[C@H]3c4ccccc4OC(=O)[C@@]32C(=O)c2cc3ccccc3oc2=O)cc1
|
C29H20O6
|
Cc1ccc(C(=O)/C(Cl)=N/N)cc1
|
C9H9ClN2O
|
C[C@]1(C(=O)c2ccc(F)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)c1cc2ccccc2oc1=O
|
C28H17FO6
|
C[C@@]1(C(=O)c2ccc(F)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)c1cc2ccccc2oc1=O
|
C28H17FO6
|
Cc1ccc(C2=CN3C=CC=C([C@@H](C)O)[C@@H]3N2)cc1
|
C16H18N2O
|
C[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)c1cc2ccccc2oc1=O
|
C28H17ClO6
|
Cc1ccc(C2=CN3C=CC=C([C@H](C)O)[C@@H]3N2)cc1
|
C16H18N2O
|
C[C@@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)c1cc2ccccc2oc1=O
|
C28H17ClO6
|
Cc1ccc(C2=CN3C=CC=C([C@@H](C)O)[C@H]3N2)cc1
|
C16H18N2O
|
Cc1ccc(C2=CN3C=CC=C([C@H](C)O)[C@H]3N2)cc1
|
C16H18N2O
|
CC[C@]1(C(=O)c2ccc(F)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)Oc1ccc([N+](=O)[O-])cc1
|
C26H18FNO7
|
CC[C@@]1(C(=O)c2ccc(F)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)Oc1ccc([N+](=O)[O-])cc1
|
C26H18FNO7
|
CC[C@]1(C(=O)c2ccc(F)cc2)[C@@H]2c3ccccc3OC(=O)[C@@]21C(=O)Oc1ccc([N+](=O)[O-])cc1
|
C26H18FNO7
|
CC[C@@]1(C(=O)c2ccc(F)cc2)[C@@H]2c3ccccc3OC(=O)[C@@]21C(=O)Oc1ccc([N+](=O)[O-])cc1
|
C26H18FNO7
|
C#CCO/N=C1\C[C@H]2CC[C@@]1(C)C2(C)C
|
C13H19NO
|
O[C@](/C=C\c1ccccc1)(Cn1ccnc1)c1ccccn1
|
C18H17N3O
|
C#CCO/N=C1/C[C@@H]2CC[C@@]1(C)C2(C)C
|
C13H19NO
|
O=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1Cc1ccc(Cl)cc1
|
C28H28ClN3O2
|
C[C@H](c1cnccn1)N1CCC[C@@H](N)C1
|
C11H18N4
|
C[C@@H](c1cnccn1)N1CCC[C@@H](N)C1
|
C11H18N4
|
COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc4c(c3)OCO4)[C@]12C#N
|
C16H14N4O4
|
COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccc4c(c3)OCO4)[C@]12C#N
|
C16H14N4O4
|
CCSC1(SCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(F)cc3)[C@]12C#N
|
C17H17FN4S2
|
CCSC1(SCC)N=C(N)[C@@]2(C#N)[C@H](c3ccc(F)cc3)[C@]12C#N
|
C17H17FN4S2
|
CCSC1(SCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(Cl)cc3Cl)[C@]12C#N
|
C17H16Cl2N4S2
|
CCSC1(SCC)N=C(N)[C@@]2(C#N)[C@H](c3ccc(Cl)cc3Cl)[C@]12C#N
|
C17H16Cl2N4S2
|
N#C[C@@]12[C@H](c3cccc(Oc4ccccc4)c3)[C@@]1(C#N)C(N)=NC21OCCO1
|
C21H16N4O3
|
N#C[C@@]12[C@@H](c3cccc(Oc4ccccc4)c3)[C@@]1(C#N)C(N)=NC21OCCO1
|
C21H16N4O3
|
COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3cccc(Cl)c3Cl)[C@]12C#N
|
C15H12Cl2N4O2
|
COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3cccc(Cl)c3Cl)[C@]12C#N
|
C15H12Cl2N4O2
|
N#C[C@@]12[C@H](c3ccco3)[C@@]1(C#N)C(N)=NC21OCCO1
|
C13H10N4O3
|
O=C(/C(Cl)=N/O)N1CCCCCC1
|
C8H13ClN2O2
|
N#C[C@@]12[C@@H](c3ccco3)[C@@]1(C#N)C(N)=NC21OCCO1
|
C13H10N4O3
|
N#C[C@]12C3(N=C(N)[C@]1(C#N)C21CCCCC1)OCCO3
|
C14H16N4O2
|
N#C[C@@]12C3(N=C(N)[C@@]1(C#N)C21CCCCC1)OCCO3
|
C14H16N4O2
|
CC1(C)[C@@H](C#N)[C@@H]1C(=O)C(Cl)Cl
|
C8H9Cl2NO
|
O=C1CCC[C@H]2[C@@H]3C[C@@H](CN12)[C@@H]1C[C@H](O)CCN1C3
|
C15H24N2O2
|
O=C(CCl)[C@H]1CCC=C(CCl)O1
|
C8H10Cl2O2
|
O=C(CCl)[C@@H]1CCC=C(CCl)O1
|
C8H10Cl2O2
|
COc1ccc([C@@H]2CCN3CCCC[C@@H]23)cc1OC
|
C16H23NO2
|
COc1ccc([C@H]2CCN3CCCC[C@@H]23)cc1OC
|
C16H23NO2
|
Cc1nc(C)c(C(=O)N2[C@@H]3CC[C@@H]2c2cc(Cl)cnc2C3)s1
|
C16H16ClN3OS
|
Cc1nc(C)c(C(=O)N2[C@H]3CC[C@H]2c2cc(Cl)cnc2C3)s1
|
C16H16ClN3OS
|
C[C@@]12CC3CC(Nc4ncccc4[N+](=O)[O-])(C1)C[C@@](C)(C3)C2
|
C17H23N3O2
|
C[C@]12CC3CC(Nc4ncccc4[N+](=O)[O-])(C1)C[C@](C)(C3)C2
|
C17H23N3O2
|
CC1(C)C[C@H]2CC[C@H]1C2
|
C9H16
|
C1=C[C@H]2[C@H](C1)[C@H]1C[C@H]2[C@H](OCCO[C@@H]2C[C@H]3C[C@H]2[C@@H]2C=CC[C@@H]32)C1
|
C22H30O2
|
C1=C[C@H]2[C@H](C1)[C@H]1C[C@H]2[C@H](OCCO[C@@H]2C[C@H]3C[C@H]2[C@H]2C=CC[C@@H]32)C1
|
C22H30O2
|
C1=C[C@@H]2[C@H](C1)[C@@H]1C[C@@H]2[C@H](OCCO[C@@H]2C[C@@H]3C[C@@H]2[C@H]2C=CC[C@H]32)C1
|
C22H30O2
|
C1=C[C@H]2[C@H](C1)[C@H]1C[C@H]2[C@H](OCCO[C@@H]2C[C@H]3C[C@H]2[C@H]2C=CC[C@H]32)C1
|
C22H30O2
|
C(CO[C@@H]1C[C@@H]2C[C@@H]1[C@@H]1[C@@H]2C[C@H]2O[C@H]12)O[C@H]1C[C@H]2C[C@H]1[C@@H]1[C@@H]2C[C@H]2O[C@H]12
|
C22H30O4
|
C(CO[C@@H]1C[C@@H]2C[C@@H]1[C@@H]1[C@@H]2C[C@H]2O[C@H]12)O[C@H]1C[C@@H]2C[C@H]1[C@@H]1[C@@H]2C[C@H]2O[C@H]12
|
C22H30O4
|
C(CO[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@@H]2C[C@H]2O[C@H]12)O[C@@H]1C[C@@H]2C[C@@H]1[C@@H]1[C@@H]2C[C@H]2O[C@H]12
|
C22H30O4
|
C(CO[C@@H]1C[C@@H]2C[C@H]1[C@@H]1[C@@H]2C[C@H]2O[C@H]12)O[C@@H]1C[C@@H]2C[C@@H]1[C@@H]1[C@@H]2C[C@H]2O[C@H]12
|
C22H30O4
|
COC1CCC(C(=O)NC2(C#Cc3ccc(NC(=O)C4CC4)nc3)CCCCC2)CC1
|
C25H33N3O3
|
CC1(C)[C@@H]2CC[C@]1(C(=O)Cl)C(=O)C2=O
|
C10H11ClO3
|
CC1(C)[C@H]2CC[C@]1(C(=O)Cl)C(=O)C2=O
|
C10H11ClO3
|
O=C1[C@@H]2[C@@H](C(=O)N1c1n[nH]c(CCc3ccccc3)n1)[C@H]1C=C[C@H]2C1
|
C19H18N4O2
|
O=C1[C@@H]2[C@@H](C(=O)N1c1n[nH]c(-c3cccnc3)n1)[C@H]1C=C[C@H]2C1
|
C16H13N5O2
|
COC1CCC(C(=O)N2CCC(c3nc4ccccc4cc3N)CC2)CC1
|
C22H29N3O2
|
CC1(C)[C@]2(C(=O)Nc3ccccc3F)CC[C@]1(C)C(=O)C2=O
|
C17H18FNO3
|
O=C(Cl)[C@H]1CCCC1=O
|
C6H7ClO2
|
C[C@@H]1CCc2cc(F)ccc2N1C(=O)[C@@]12CC[C@](C)(C(=O)C1=O)C2(C)C
|
C21H24FNO3
|
O=C(Cl)[C@@H]1CCCC1=O
|
C6H7ClO2
|
C[C@H]1CCc2cc(F)ccc2N1C(=O)[C@@]12CC[C@](C)(C(=O)C1=O)C2(C)C
|
C21H24FNO3
|
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