smiles
large_stringlengths 1
225
| molecular_formula
large_stringlengths 2
18
|
|---|---|
CN(C)N1C=CN=CC1Cl
|
C6H10ClN3
|
CCCC(C(=O)c1ccccc1)c1ccncc1
|
C16H17NO
|
COc1cc(OCCNCC(O)COc2ccc(O)c3c2CCC(=O)N3)cc(OC)c1OC
|
C23H30N2O8
|
CCCCCCCCCCCCCCCCCCN1C(=O)NC(=O)C1(C)C
|
C23H44N2O2
|
CCCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccnc(=O)[nH]1
|
C27H49N3O2
|
CCCCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccnc(=O)[nH]1
|
C28H51N3O2
|
CCCCCCCCCCCCCCCCC(=O)Nc1ccnc(=O)[nH]1
|
C21H37N3O2
|
O=c1ccc2c(OCC(O)CNCCOc3ccc4c(c3)OCO4)ccc(O)c2[nH]1
|
C21H22N2O7
|
COc1ccc(CCNCC(O)COc2cc3ccccc3[nH]c2=O)cc1OC
|
C22H26N2O5
|
CC(=O)COc1ccc(OCC(O)CNC(C)(C)C)c2ccc(=O)[nH]c12
|
C19H26N2O5
|
CC(C)NCC(O)COC1Cc2ccccc2NC1=O
|
C15H22N2O3
|
CC(C)(C)NCC(O)COC1Cc2ccccc2NC1=O
|
C16H24N2O3
|
O=C1Nc2ccccc2CC1OCC(O)CNCCc1ccccc1
|
C20H24N2O3
|
COc1ccc(CCNCC(O)COC2Cc3ccccc3NC2=O)cc1OC
|
C22H28N2O5
|
CC(CCNCC(O)COC1Cc2ccccc2NC1=O)Oc1ccccc1
|
C22H28N2O4
|
COC(=O)CCCCCCC1C(O)CCC1CC=C=O
|
C16H26O4
|
O=C(O)CCCCCCC1CCCC1C(=O)O
|
C13H22O4
|
COc1ccc(NCC(O)COC2Cc3ccccc3NC2=O)cc1
|
C19H22N2O4
|
CC12CC3C(=O)N(CC4CO4)C(=O)C3CC1O2
|
C12H15NO4
|
C#CCOc1ccc(OCC(O)CNCCCOc2ccc3c(c2)OCO3)c2ccc(=O)[nH]c12
|
C25H26N2O7
|
Nc1[nH]c2ccccc2c1C(=O)C(=O)O
|
C10H8N2O3
|
C#CCC(C)Oc1ccc(OCC(O)C(N)C(C)(C)C)c2ccc(=O)[nH]c12
|
C21H28N2O4
|
CC1=C(C(=O)C(Cl)Cl)C(C)(C)C(C2NCCO2)C=C1
|
C14H19Cl2NO2
|
CC1(C)NCC(C)(c2ccccc2)O1
|
C12H17NO
|
CC#COc1ccc(OCC(O)CCl)c2c1NC(=O)CC2
|
C15H16ClNO4
|
NS(=O)(=O)c1cccc(S(N)(=O)=O)c1C(Cl)=C(Cl)Cl
|
C8H7Cl3N2O4S2
|
O=C1C(c2ccccn2)=NC(Cl)=C(Cl)C1Cl
|
C10H5Cl3N2O
|
O=C(O)C1(N2CCCC2)C=CCCC1
|
C11H17NO2
|
CCC(O)CC1Cc2ccccc2OC1=O
|
C13H16O3
|
O=C(Cc1ccccc1)OC1NCCc2ccccc21
|
C17H17NO2
|
O=C(Cc1cccs1)OC1NCCc2ccccc21
|
C15H15NO2S
|
O=[N+]([O-])C=C1C=NC=c2ccccc2=N1
|
C10H7N3O2
|
CC1=NC(c2ccccc2F)=c2ccccc2=NC1=C[N+](=O)[O-]
|
C17H12FN3O2
|
CCC1(CC)COC(C)N1
|
C8H17NO
|
CC1(CO)COCN1c1ccccc1
|
C11H15NO2
|
CC1(O)COC(CCc2ccc(Cl)cc2)N1
|
C12H16ClNO2
|
CCC1OCC2(CO)COC(CC)N12
|
C10H19NO3
|
COC=C1OCC(C)(C)N1O
|
C7H13NO3
|
O=C(C1=C(Cl)CC(Cl)(Cl)C=C1)c1ccccc1Cl
|
C13H8Cl4O
|
Cc1c(C(=O)Nc2ccccc2)cccc1C(C)C
|
C17H19NO
|
CN(C)CCN=C(N)NN1CCc2ccccc21
|
C13H21N5
|
CC(CN1CCCCC1(C)C1CCCCC1)c1cccc(Cc2ccccc2)c1
|
C28H39N
|
CCNOc1c(Cl)cccc1Cl
|
C8H9Cl2NO
|
COc1cccc([C@@]23CCCC[C@@H]2C(=O)N(C(=O)c2ccccc2)CC3)c1
|
C23H25NO3
|
CC(C)(C)NCC(COc1nccc2scc(C#N)c12)OC(=O)C(C)(C)C
|
C20H27N3O3S
|
N#Cc1cc2c(OCC3CN(CCOc4ccccc4)C(c4ccccc4)O3)nccc2s1
|
C26H23N3O3S
|
O=C(O)C1=C(N2CCOCC2)CS[C@@H]2CC(=O)N12
|
C11H14N2O4S
|
N#Cc1csc2ccnc(Cl)c12
|
C8H3ClN2S
|
NC(=O)OCC1=C(C(=O)O)N2C(=O)C[C@H]2SC1(N=C=O)NC(=O)Cc1ccccc1
|
C18H16N4O7S
|
O=[N+]([O-])C=C1C=NC(c2ccccc2F)=c2ccccc2=N1
|
C16H10FN3O2
|
OCC1CNC(CCOc2ccccc2)(c2ccccc2)O1
|
C18H21NO3
|
COc1ccc(CC2S[C@@H]3C(NC(=O)[C@H](O)c4ccccc4)C(=O)N3C(C(=O)O)=C2Cl)cc1
|
C23H21ClN2O6S
|
CCCCCCCCCCCC(=O)N1CCOC1
|
C15H29NO2
|
O=[N+]([O-])c1ccc2c(c1)=C(c1ccccc1F)N(CCl)CN=2
|
C15H11ClFN3O2
|
O=[N+]([O-])c1ccc2snnc2c1O
|
C6H3N3O3S
|
C=C(C)C(=O)Nc1ccccc1NC(C)=O
|
C12H14N2O2
|
CCCCOC1(OCCCC)C=CC(C(=O)O)=C(c2ccccc2)C1
|
C21H28O4
|
CCCCCCCCOC1(OCCCC)C=CC(C(=O)O)=C(c2ccccc2)C1
|
C25H36O4
|
COc1ccc(Cn2nnnc2C(=O)Nc2cccc(OC)c2C(N)=O)cc1
|
C18H18N6O4
|
CC(O)C1CCCC(C(C)(C)C)C1
|
C12H24O
|
COC1(C)C=CC=C(C)C1O
|
C9H14O2
|
CC(N)C(=O)NC(C)(C)Cc1ccc(C(F)(F)F)cc1
|
C14H19F3N2O
|
CC(CC(=O)O)C(Cl)C=C(Cl)Cl
|
C7H9Cl3O2
|
CC(CC(=O)O)(c1ccccc1)C(Cl)C=C(Cl)Cl
|
C13H13Cl3O2
|
C=CC(Cl)C(C)(C)CC(=O)O
|
C8H13ClO2
|
NC(N)=Nc1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1
|
C21H17N3O4
|
CNc1c(C)cc(C(F)(F)F)cc1C
|
C10H12F3N
|
COc1ccc2c(c1)CCC1C2=CCC1O
|
C14H16O2
|
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