smiles
large_stringlengths 1
225
| molecular_formula
large_stringlengths 2
18
|
|---|---|
CC1(C)C(=O)[C@@]2(C(=O)Nc3ccccc3F)CC[C@H]1C2
|
C16H18FNO2
|
CCOc1ccc(CN2[C@@H]3CC[C@@H]2c2cccnc2C3)cc1OC
|
C20H24N2O2
|
C[C@@H]1CCc2cc(F)ccc2N1C(=O)[C@]12CC[C@@H](C1)C(C)(C)C2=O
|
C20H24FNO2
|
CCOc1cc(CN2[C@@H]3CC[C@@H]2c2cccnc2C3)ccc1OC
|
C20H24N2O2
|
C[C@H]1CCc2cc(F)ccc2N1C(=O)[C@]12CC[C@@H](C1)C(C)(C)C2=O
|
C20H24FNO2
|
CC1(C)C(=O)[C@@]2(C(=O)Nc3ccc(F)c(F)c3)CC[C@H]1C2
|
C16H17F2NO2
|
COc1cc2c(cc1CN1[C@@H]3CC[C@@H]1c1cccnc1C3)OCO2
|
C19H20N2O3
|
CC1(C)[C@]2(C(=O)Nc3ccccc3F)CC[C@]1(C)c1nc(C#N)c(C#N)nc12
|
C21H18FN5O
|
CCOc1cc2c(cc1CN1[C@@H]3CC[C@@H]1c1cccnc1C3)OCO2
|
C20H22N2O3
|
CC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1ccccc1F)c1nc(C#N)c(C#N)nc12
|
C21H18FN5O
|
COc1cc(CN2[C@@H]3CC[C@@H]2c2cccnc2C3)ccc1OC1CCCC1
|
C23H28N2O2
|
CC1(C)[C@]2(C(=O)Nc3cc(F)ccc3F)CC[C@]1(C)c1nc(C#N)c(C#N)nc12
|
C21H17F2N5O
|
CC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1cc(F)ccc1F)c1nc(C#N)c(C#N)nc12
|
C21H17F2N5O
|
c1ccc(OC2CCCC2)c(CN2[C@@H]3CC[C@@H]2c2cccnc2C3)c1
|
C22H26N2O
|
C[C@@H]1CCc2cc(F)ccc2N1C(=O)[C@@]12CC[C@H](c3nc(C#N)c(C#N)nc31)C2(C)C
|
C24H22FN5O
|
C[C@H]1CCc2cc(F)ccc2N1C(=O)[C@@]12CC[C@H](c3nc(C#N)c(C#N)nc31)C2(C)C
|
C24H22FN5O
|
COc1cc2c(cc1CN1[C@@H]3CC[C@@H]1c1cccnc1C3)CCC2
|
C21H24N2O
|
CCOc1cc2c(cc1CN1[C@@H]3CC[C@@H]1c1cccnc1C3)O[C@H](C)C2
|
C22H26N2O2
|
CC1(C)[C@@H]2CC[C@]1(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1nc(C#N)c(C#N)nc12
|
C21H16F3N5O2
|
CC1(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1nc(C#N)c(C#N)nc12
|
C21H16F3N5O2
|
C[C@@H]1Cc2cc(CN3[C@@H]4CC[C@@H]3c3cccnc3C4)ccc2O1
|
C20H22N2O
|
C[C@H]1Cc2cc(CN3[C@@H]4CC[C@@H]3c3cccnc3C4)ccc2O1
|
C20H22N2O
|
CCCOc1cc2c(cc1CN1[C@@H]3CC[C@@H]1c1cccnc1C3)OCO2
|
C21H24N2O3
|
COCCOc1ccc(CN2[C@@H]3CC[C@@H]2c2cccnc2C3)cc1
|
C20H24N2O2
|
COc1cccc(CN2[C@@H]3CC[C@@H]2c2cccnc2C3)c1OC1CCCC1
|
C23H28N2O2
|
c1ccc(COc2cccc(CN3[C@@H]4CC[C@@H]3c3cccnc3C4)c2)nc1
|
C23H23N3O
|
O=C(Cl)[C@@]12CCCC[C@H]1C2
|
C8H11ClO
|
O=C(Cl)[C@]12CCCC[C@@H]1C2
|
C8H11ClO
|
C/C=C1\C(=O)C(O)=C(C)[C@H]1c1ccccc1
|
C14H14O2
|
O=C(Cl)C1[C@@H]2CCC[C@@H]1C2
|
C8H11ClO
|
O=C(Cl)C1[C@H]2CCC[C@H]1C2
|
C8H11ClO
|
CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)SC1=S
|
C21H17IN2O3S2
|
CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)SC1=S
|
C20H16Cl2INO3S2
|
CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccccc3F)c(OC)c2)SC1=S
|
C20H17FINO3S2
|
CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(F)cc3)c(OC)c2)SC1=S
|
C20H17FINO3S2
|
CCN1C(=O)/C(=C/c2cc(I)c(OCc3cccc4ccccc34)c(OC)c2)SC1=S
|
C24H20INO3S2
|
O=C(Cl)[C@H]1C[C@@H]2CC[C@@H]1C2
|
C8H11ClO
|
O=C(Cl)[C@H]1C[C@H]2CC[C@H]1C2
|
C8H11ClO
|
CC1(C)C[C@@H]2C[C@](C)(CN2S(=O)(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)C1
|
C23H27FN2O3S
|
CC1(C)C[C@H]2C[C@@](C)(CN2S(=O)(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)C1
|
C23H27FN2O3S
|
CN(C)/C=C\C(=O)C(C)(C)C
|
C9H17NO
|
COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(F)cc3)[C@]12C#N
|
C15H13FN4O2
|
COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccc(F)cc3)[C@]12C#N
|
C15H13FN4O2
|
COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3ccccc3F)[C@]12C#N
|
C15H13FN4O2
|
COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccccc3F)[C@]12C#N
|
C15H13FN4O2
|
COC1CCC(C(=O)N[C@H](Cc2ccsc2)c2nccs2)CC1
|
C17H22N2O2S2
|
COC1CCC(C(=O)N[C@@H](Cc2ccsc2)c2nccs2)CC1
|
C17H22N2O2S2
|
O=C(N[C@@H](Cc1ccsc1)c1nccs1)[C@@H]1C[C@@H]2C=C[C@@H]1O2
|
C16H16N2O2S2
|
O=C(N[C@H](Cc1ccsc1)c1nccs1)[C@@H]1C[C@@H]2C=C[C@@H]1O2
|
C16H16N2O2S2
|
O=C(N[C@@H](Cc1ccsc1)c1nccs1)[C@H]1C[C@@H]2C=C[C@@H]1O2
|
C16H16N2O2S2
|
O=C(N[C@H](Cc1ccsc1)c1nccs1)[C@H]1C[C@@H]2C=C[C@@H]1O2
|
C16H16N2O2S2
|
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@](C)(O4)[C@@H]3C2=O)cc1
|
C17H15NO4
|
CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@](C)(O4)[C@@H]3C2=O)cc1
|
C17H15NO4
|
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2)cc1
|
C25H22N2O3
|
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(OCc2ccccc2)cc1
|
C25H22N2O3
|
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2)cc1
|
C25H22N2O3
|
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(OCc2ccccc2)cc1
|
C25H22N2O3
|
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1c1ccccc1-c1ccccc1
|
C23H19NO2
|
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1c1ccccc1-c1ccccc1
|
C23H19NO2
|
O=C1[C@@H]2[C@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1c1ccccc1-c1ccccc1
|
C23H19NO2
|
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1c1ccccc1-c1ccccc1
|
C23H19NO2
|
COc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2=C(C)C)c1
|
C19H19NO3
|
COc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C2=C(C)C)c1
|
C19H19NO3
|
O=C1[C@H]2[C@H](C(=O)N1c1ccc(I)cc1)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1
|
C28H20INO2
|
O=C1[C@H]2[C@H](C(=O)N1c1ccc(I)cc1)[C@H]1C=C[C@@H]2C1=C(c1ccccc1)c1ccccc1
|
C28H20INO2
|
O=C1[C@H]2[C@H](C(=O)N1c1ccc(I)cc1)[C@@H]1C=C[C@@H]2C1=C(c1ccccc1)c1ccccc1
|
C28H20INO2
|
CN1[C@@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H](O)C2
|
C17H23NO4
|
COC1CCC(C(=O)N[C@@H](Cc2ccsc2)c2nc(C)cs2)CC1
|
C18H24N2O2S2
|
O=C(OCCO)[C@@H]1CC[C@@H]2O[C@H]2C1
|
C9H14O4
|
COC1CCC(C(=O)N[C@H](Cc2ccsc2)c2nc(C)cs2)CC1
|
C18H24N2O2S2
|
O=C(OCCO)[C@@H]1CC[C@H]2O[C@@H]2C1
|
C9H14O4
|
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1
|
C18H15N3O4
|
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc([N+](=O)[O-])cc1
|
C18H15N3O4
|
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1
|
C18H15N3O4
|
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc([N+](=O)[O-])cc1
|
C18H15N3O4
|
COc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)o2)c([N+](=O)[O-])c1
|
C23H19N3O6
|
C[C@H](P)C1CCCC1P(c1cccc2ccccc12)c1cccc2ccccc12
|
C27H28P2
|
COc1ccc(-c2ccc(/C=N\N3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)o2)c([N+](=O)[O-])c1
|
C23H19N3O6
|
C#CCN1C[C@@H](C)[C@@](O)(C#N)C[C@H]1C
|
C11H16N2O
|
COc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)o2)c([N+](=O)[O-])c1
|
C23H19N3O6
|
COc1ccc(-c2ccc(/C=N\N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)o2)c([N+](=O)[O-])c1
|
C23H19N3O6
|
C#CCN1C[C@@H](C)[C@@](O)(C#N)C[C@@H]1C
|
C11H16N2O
|
C#CCN1C[C@@H](C)[C@](O)(C#N)C[C@H]1C
|
C11H16N2O
|
C#CCN1C[C@@H](C)[C@](O)(C#N)C[C@@H]1C
|
C11H16N2O
|
COc1ccc(/C=N\N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c(OC)c1
|
C20H20N2O4
|
COc1ccc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c(OC)c1
|
C20H20N2O4
|
COc1ccc(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c(OC)c1
|
C20H20N2O4
|
CC(=O)O[C@@H]1C[C@@H]2C[C@@H]1[C@H]1O[C@H]21
|
C9H12O3
|
CC(=O)O[C@H]1C[C@@H]2C[C@@H]1[C@H]1O[C@H]21
|
C9H12O3
|
Cc1csc([C@@H](Cc2ccsc2)NC(=O)[C@@H]2C[C@@H]3C=C[C@@H]2O3)n1
|
C17H18N2O2S2
|
Cc1csc([C@H](Cc2ccsc2)NC(=O)[C@@H]2C[C@@H]3C=C[C@@H]2O3)n1
|
C17H18N2O2S2
|
CC(=O)O[C@@H]1C[C@H]2C[C@@H]1[C@H]1O[C@H]21
|
C9H12O3
|
Cc1csc([C@@H](Cc2ccsc2)NC(=O)[C@H]2C[C@@H]3C=C[C@@H]2O3)n1
|
C17H18N2O2S2
|
CC(=O)O[C@H]1C[C@H]2C[C@@H]1[C@H]1O[C@H]21
|
C9H12O3
|
Cc1csc([C@H](Cc2ccsc2)NC(=O)[C@H]2C[C@@H]3C=C[C@@H]2O3)n1
|
C17H18N2O2S2
|
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3O2)cc1
|
C16H13NO4
|
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3O2)cc1
|
C16H13NO4
|
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1
|
C22H17N3O5
|
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1
|
C22H17N3O5
|
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1
|
C22H17N3O5
|
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