smiles
large_stringlengths 1
225
| molecular_formula
large_stringlengths 2
18
|
|---|---|
NCC(=O)NC1(F)C=CC(Cl)=C(F)C1C(=O)c1ccccc1
|
C15H13ClF2N2O2
|
CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
|
C27H46O3
|
CCCC(CC)C(CO)CO
|
C9H20O2
|
CN1CCN(C2Cc3cc(Cl)ccc3Sc3ccc(Cl)cc32)CC1
|
C19H20Cl2N2S
|
CCCCC[C@H](C)c1ccc(S(=O)(=O)O)cc1
|
C13H20O3S
|
NC(=O)OC1=C(C(=O)O)N2C(=O)C[C@H]2SC1
|
C8H8N2O5S
|
C=C1C(=O)N2C(C(=O)O)=CC(N)S[C@H]12
|
C8H8N2O3S
|
Nc1ccc(OC(F)CF)cc1
|
C8H9F2NO
|
CCN(CC)c1ccc(-c2ncncn2)cc1
|
C13H16N4
|
CC(=O)OC1CC[C@@]2(C)C(=CC[C@@H]3C2=CC[C@]2(C)C(=O)CC[C@@H]32)C1
|
C21H28O3
|
CN1CNC(=O)c2cc(S(N)(=O)=O)c(Cl)cc21
|
C9H10ClN3O3S
|
Nc1ccc(-c2ncncn2)c(O)c1
|
C9H8N4O
|
COCCCNS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1
|
C15H20N2O6S
|
CC1=C(C(=O)O)N2C(=O)C[C@H]2SC1N=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
|
C23H30N2O4S
|
Nc1ccc(-c2ncncn2)cc1Cl
|
C9H7ClN4
|
O=C1c2ccccc2C(=O)c2c(Oc3ccc(Cl)cc3)ccc(O)c21
|
C20H11ClO4
|
Nc1cccc(CCS(=O)(=O)O)c1N
|
C8H12N2O3S
|
CNc1c(C(=O)O)ccc(Cl)c1N
|
C8H9ClN2O2
|
COc1ccc(NCS(=O)(=O)O)cc1N
|
C8H12N2O4S
|
Nc1c(CC(=O)O)ccc(S(=O)(=O)O)c1N
|
C8H10N2O5S
|
Nc1c(CC(=O)O)ccc2cc(S(=O)(=O)O)cc(O)c12
|
C12H11NO6S
|
Cc1ccc(CC(=O)O)c(N)c1N
|
C9H12N2O2
|
O=c1ccn(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)[nH]1
|
C9H6Cl2N2O4S
|
Nc1ccc2ccc(S(=O)(=O)O)cc2c1CC(=O)O
|
C12H11NO5S
|
NC1(c2ccc(S(=O)(=O)O)cc2)C=CC=C(Cl)C1
|
C12H12ClNO3S
|
CNc1c(C(=O)O)ccc(C)c1C(=O)O
|
C10H11NO4
|
NC(=S)OCc1cccnc1
|
C7H8N2OS
|
Cc1cccc(NC(=O)OOC(=O)Nc2ccccc2)c1
|
C15H14N2O4
|
CCN1C(=O)C(=CC=C2Sc3ccccc3N2CCC=NNC(N)=S)SC1=S
|
C18H19N5OS4
|
CCN1C(=O)C(=C2Sc3ccccc3N2CCC(OC)OC)N(c2ccccc2)C1=S
|
C23H25N3O3S2
|
CCN1C(=O)C(=CC=C2[Se]c3ccccc3N2CCC(C)=O)SC1=S
|
C18H18N2O2S2Se
|
O=C(NC(=O)c1c(F)cccc1F)NC1=CCC(Cl)(C(F)(F)F)C=C1
|
C15H10ClF5N2O2
|
C[C@](N)(Cc1ccc(OC(=O)OCc2ccccc2)c(OC(=O)OCc2ccccc2)c1)C(=O)O
|
C26H25NO8
|
CCCCCC(C(N)=O)c1ccn(C)n1
|
C11H19N3O
|
NCCCc1ccc(NN)cc1S(=O)(=O)O
|
C9H15N3O3S
|
O=C(O)CNc1ccc2c(c1)C(O)(S(=O)(=O)O)CC=C2
|
C12H13NO6S
|
O=S(=O)(O)c1cc(O)c2ccc(NCO)cc2c1
|
C11H11NO5S
|
Cc1cc(C)c2sc(NC(N)=O)nc2c1
|
C10H11N3OS
|
COc1cc(Cl)cc(NC(=O)N(C)C)c1
|
C10H13ClN2O2
|
COc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2Cl)cc1Cl
|
C16H12Cl2O5
|
CCCCOc1ccccc1C(=O)NCCc1ccc(C(=O)O)cc1
|
C20H23NO4
|
CCCCCOc1ccccc1C(=O)NCCc1ccc(C(=O)O)cc1
|
C21H25NO4
|
Fc1ccc(N2CCC3(CC2)OCc2ccccc23)cc1
|
C18H18FNO
|
O=C(O)c1ccc(CCNC(=O)c2ccccc2Nc2ccccc2)cc1
|
C22H20N2O3
|
O=C(O)CCCCCCCc1nc(=S)[nH][nH]1
|
C10H17N3O2S
|
O=C1NC2SSC(COc3ccccc3)=NC12
|
C11H10N2O2S2
|
N[C@@H](C(=O)NC1S[C@@H]2CC(=O)N2C(C(=O)O)=C1Cl)C1=CCC=CC1
|
C15H16ClN3O4S
|
CC1(Cl)CN2C(=O)C[C@H]2S1
|
C6H8ClNOS
|
O=C1C=CC(=O)N1c1cccc2c1C(=O)N(C(c1ccccc1)c1ccccc1)C2=O
|
C25H16N2O4
|
N[C@@H](C(=O)NC1S[C@@H]2CC(=O)N2C(C(=O)O)=C1Cl)c1ccccc1
|
C15H14ClN3O4S
|
O=C1C[C@H]2SC(I)(C(=O)O)CCN12
|
C7H8INO3S
|
CCCCOc1ccc(Cl)cc1C(=O)NCCc1ccc(C(=O)O)cc1
|
C20H22ClNO4
|
Cc1c(C(=O)O)cc(-c2ccccc2C(=O)O)cc1-c1ccccc1C(=O)O
|
C22H16O6
|
COc1ccc(Cl)c2c1[nH]c1ccccc12
|
C13H10ClNO
|
O=C(O)c1ccc(CCNC(=O)c2cc(Cl)ccc2Oc2ccccc2)cc1
|
C22H18ClNO4
|
COC(=O)CC1=C(C(=O)S)N2C(=O)C[C@H]2SC1
|
C10H11NO4S2
|
c1ccc(OCC2=NC3CNC3SS2)cc1
|
C11H12N2OS2
|
COc1c(Cl)cccc1C(=O)NCCc1ccc(C(=O)O)cc1
|
C17H16ClNO4
|
COc1cc(Cl)ccc1C(=O)NCCc1ccc(C(=O)O)cc1
|
C17H16ClNO4
|
Cc1ccc2c([nH]c3ccccc32)c1Cl
|
C13H10ClN
|
NC(=O)Nc1cc(N)ccc1-c1ccc2ccccc2c1N=Nc1cccc2ccccc12
|
C27H21N5O
|
COc1ccc(Cl)cc1C(=O)NC(C)Cc1ccc(C(=O)O)cc1
|
C18H18ClNO4
|
CCOc1ccc(Cl)cc1C(=O)NC(C)Cc1ccc(C(=O)O)cc1
|
C19H20ClNO4
|
O=C(OC(c1ccccc1)c1ccccc1)C1C=CS[C@@H]2CC(=O)N12
|
C20H17NO3S
|
COC(=O)C1N2C(=O)C(Oc3ccccc3)[C@H]2SC(NC(C)=O)C1(C)I
|
C17H19IN2O5S
|
COc1c(Cl)cc(Cl)cc1C(=O)NCCc1ccc(C(=O)O)cc1
|
C17H15Cl2NO4
|
CC1(I)CS[C@@H]2C(NC(=O)COc3ccccc3)C(=O)N2C1
|
C15H17IN2O3S
|
O=C(O)c1ccc(CCNC(=O)c2cc(Cl)cc3c2OCCC3)cc1
|
C19H18ClNO4
|
Cc1cc2cc(Cl)cc(C(=O)NCCc3ccc(C(=O)O)cc3)c2o1
|
C19H16ClNO4
|
NC1S[C@@H]2CC(=O)N2C(C(=O)OC(c2ccccc2)c2ccccc2)=C1O
|
C20H18N2O4S
|
COc1cc(Cl)sc1C(=O)NCCc1ccc(C(=O)O)cc1
|
C15H14ClNO4S
|
COc1cc(Cl)sc1C(=O)NC(C)Cc1ccc(C(=O)O)cc1
|
C16H16ClNO4S
|
O=C(O)c1ccc(CCNC(=O)c2cc(Cl)cc3cccnc23)cc1
|
C19H15ClN2O3
|
COc1ccc(OC)c(C(=O)NCCc2ccccc2C(=O)O)c1
|
C18H19NO5
|
CCOc1ccc(Cl)cc1C(=O)NCCc1ccc(C(=O)O)cc1
|
C18H18ClNO4
|
COC(=O)c1ccc(CCNC(=O)c2cccc(Cl)c2OC)cc1
|
C18H18ClNO4
|
CCCOC(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1
|
C20H22ClNO4
|
CC(=O)NC1S[C@@H]2C(Oc3ccccc3)C(=O)N2C(C(=O)O)C1(C)I
|
C16H17IN2O5S
|
NC1(Cl)C=CC(N=Nc2ccccc2Cl)=CC1[N+](=O)[O-]
|
C12H10Cl2N4O2
|
CCOC(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2OCC)cc1
|
C20H22ClNO4
|
COc1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1C(=O)O
|
C18H18ClNO5
|
CCCCOc1ccc(Cl)cc1C(=O)NCCc1ccc(C(=O)O)c(OC)c1
|
C21H24ClNO5
|
COC1(NC(=O)COc2ccccc2)C(=O)N2C(C(=O)O)C(C)(I)CS[C@@H]21
|
C17H19IN2O6S
|
COCCOc1ccc(Cl)cc1C(=O)NCCc1ccc(C(=O)O)c(OC)c1
|
C20H22ClNO6
|
COc1cc(CCNC(=O)c2cc(Cl)cc3cccnc23)ccc1C(=O)O
|
C20H17ClN2O4
|
CCOc1ccc(Cl)cc1C(=O)NCCc1ccc(C(=O)O)c(OC)c1
|
C19H20ClNO5
|
COc1cc(CCNC(=O)c2cc(Cl)cc3c2OCCC3)ccc1C(=O)O
|
C20H20ClNO5
|
COc1ccc(Cl)cc1C(=O)NCCc1ccccc1C(=O)O
|
C17H16ClNO4
|
CCOc1cc(CCNC(=O)c2cc(Cl)cc3c2OCCC3)ccc1C(=O)O
|
C21H22ClNO5
|
CCOc1cc(CCNC(=O)c2cc(Cl)ccc2OCC)ccc1C(=O)O
|
C20H22ClNO5
|
CCCCOc1ccc(Cl)cc1C(=O)NCCc1ccccc1C(=O)O
|
C20H22ClNO4
|
CCCCOc1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1C(=O)O
|
C21H24ClNO5
|
COc1cc(CCNC(=O)c2cc(Cl)ccc2OC)c(Cl)cc1C(=O)O
|
C18H17Cl2NO5
|
COc1cc(CCNC(=O)c2cc(Cl)cc3cccnc23)c(Cl)cc1C(=O)O
|
C20H16Cl2N2O4
|
CCOC(=O)c1ccc(CCNC(=O)c2cccnc2OC)cc1
|
C18H20N2O4
|
Cc1ccc(C(=O)NCCc2ccc(C(=O)O)cc2)c(N)c1
|
C17H18N2O3
|
O=C(c1ccccc1)C(C1CCCCC1)[N+](=O)[O-]
|
C14H17NO3
|
C=CC(C)(C)CC(C)=CCCC(=O)O
|
C12H20O2
|
O=C1CC[NH+]1[S-]
|
C3H5NOS
|
CC(C)=CCCC(C)CCC=C(C)C
|
C14H26
|
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