Datasets:
xchen16
/
PubChem

Dataset card Data Studio Files Community
1
SMILES
stringlengths
1
3.53k
C1CC1N2C(=CC(=N2)Br)CO
C[C@@H]1CN(C[C@@H](C1(F)F)C)CC2=CC=CC=C2.Cl
C1COC(CC1(F)F)C(C(F)(F)F)N.Cl
CN1CCC(CC1C(C(F)(F)F)N)(F)F.Cl
C1CC(CC(C1)(F)F)C(C(F)(F)F)N.Cl
C1C2=C(C1(F)F)C=CC(=C2)Br
CC1(CN(CC1(F)F)CC2=CC=CC=C2)O
CC1(CNCC1(F)F)O.Cl
CC1(CN(CC1(F)F)C(=O)OC(C)(C)C)O
C1=C(C=NC(=C1OCC(F)F)C=O)Cl
C/C(=C/C(=O)C)/O.C/C(=C/C(=O)C)/O.C/C(=C/C(=O)C)/O.O.O.O.[Eu]
C[C-]1C(=C(C(=C1C)C)C)C.C1C/C=C\CCC=C1.Cl[Ru]
C[C@H](C1=CC=CC=C1)NCC2=CC=CC=C2.C1[C@@H]([C@@H]1F)C(=O)O
C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])[C@@H](CO)[C@H](CO)O)CC(=O)[O-].[Na+].[Na+].[Na+]
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=C(C=C3)O)N
CC1=CC=C(C=C1)S(=O)(=O)OC2COC2(C)C
CCN1CCC2(CCNCC2)CC1.Cl.Cl
CC(C)N1C=C(C=N1)[C@H](C(=O)O)NC(=O)OC(C)(C)C
CC(=O)NC1=NC=C(C=C1)CN.C(=O)(C(F)(F)F)O
CC(C)[C@@H](C(=O)N[C@@H](CCCCNC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=C(C=C3)OC)C(=O)NC4=CC=C(C=C4)CO)N
C1CC2=C(C=CC(=C2)Br)C3(C1)COC3
CC(C)(C)OC(=O)N1C2CC1CC(C2)(C(=O)O)C(=O)O
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](C1)CC(C2)O
COC(=O)[C@H]1CC[C@@H](N1)C2=CC=C(C=C2)Br
CC1=C(C2=NN(C=C2C=C1)C3CCCCO3)Br
CN1C(=C2C=CC=C(C2=N1)Br)I
CCOC(=O)[C@H]1[C@@H]2CC[C@H](N1[C@@H](C)C3=CC=CC=C3)C=C2
[B-]1(N2C(=CC(=C2C(=C3[N+]1=C(C=C3C)/C=C/C4=CC(=C(C=C4)N5CCOC6=C(C=CC(=C6)C)N7CCOCCOCCN(CCOCCOCC7)C8=C(C=C(C=C8)C)OCC5)OCCOC)C9=CC=C(C=C9)OCCO)C)C)(F)F
C1CCC2(C1)OC(=C(C(=O)O2)[I+]C3=CC=C(C=C3)CN4CCN(CC4)C[C@H]5CCCO5)[O-]
C1CCC2(C1)OC(=C(C(=O)O2)[I+]C3=CC=C(C=C3)CN4CCN(CC4)C[C@H]5CCCO5)O
C1CCC2(C1)OC(=C(C(=O)O2)[I+]C3=CC=C(C=C3)CN4CCN(CC4)C[C@@H]5CCCO5)[O-]
C1CCC2(C1)OC(=C(C(=O)O2)[I+]C3=CC=C(C=C3)CN4CCN(CC4)C[C@@H]5CCCO5)O
CC(C)(C)OC(=O)N1CC(C1)C2=NC(=CC=C2)N
[B-]1(N2C(=CC(=C2C(=C3[N+]1=C(C=C3C)C)C4=CC=C(C=C4)OCCO)C)C)(F)F
C1=CC(=C(C2=C1C=CN=C2)Br)I
B1(OC(C(O1)(C)C)(C)C)C2=CC3=NNN=C3C(=C2)C
CCOC(=O)C1=CN=C(N=C1Cl)C(C)(F)F
CC(C)(C)OC(=O)N1CCC(C1)N2CCOC2=O
C[C@H]1CN(C[C@@H]1NC(=O)OCC2=CC=CC=C2)C(=O)OC(C)(C)C
CC1(CNC[C@@H]1C(=O)O)C.Cl
CC(C)(C)OC(=O)N1CC[C@H]([C@@H]1CO)C2=CC=CC=C2
CC(C)(C)OC(=O)N1CC[C@@H]([C@H]1CO)C2=CC=CC=C2
CC(C)(C)OC(=O)N1CCC(CC1)C23CC(C2)(C3)C#N
C1CCC(CC1)C23CC(C2)(C3)C#N
CNC12CC(C1)(C2)CO.Cl
CC(=O)NC1=C(C(=C(C=C1C(=O)OC)F)F)N
C1CSCC12CN(C2)CC3=CC=CC=C3
C(CCN=[N+]=[N-])CCOC(=O)CCC(=O)CN.Cl
C(CCN=[N+]=[N-])CCOC(=O)CCC(=O)CN
C1C/C=C\CCC(C1)OC(=O)NCCOCCOCCOCCO
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC(=O)C)NC(=O)CCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42)OC(=O)C)OC(=O)C
CCOC(=O)[C@H](CC1=CN(C2=CC=CC=C21)C(=O)OC(C)(C)C)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
CC(=C)C(=O)OC12CC3CC(C1)CC(C3)(C2)COC(=O)C(F)(F)S(=O)(=O)[O-].C1=CC=C(C=C1)[S+](C2=CC=CC=C2)C3=CC=C(C=C3)F
C1=CC=C(C=C1)C2=NC=C(C=N2)C[C@@H](C(=O)O)N.Cl
CC(C(=N)N)(F)F.Cl
CN1CCN(CC1)CC(=O)NC2CCN(CC2)CC3=CC=CC=C3
CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)OC(C)(C)C)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
C1=CNC2=C(C(=C(C=C21)Br)Cl)Cl
CCN1CCC2=C(C=CC(=C21)F)Br
C1=CNC2=C1N=C(C=C2Br)Br
COC(=O)C1=CNC2=C1NC(=O)C=C2
CC1=C(C=C(C2=C1NC=C2)C#N)C(=O)OC
C1=CC=C(C=C1)CCN.C(#N)S
C[C@H](C1=CC=CC=C1)N.I
C[C@H]([C@@H](C(=O)N[C@@H](CCSC)C(=O)NC(CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCSC)C(C)C)CCCNC(=N)N)C(C)C)CC3=CC=C(C=C3)O)CCCNC(=N)N)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(=O)O)N)O
C1C[C@H](N(C1)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)N)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
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CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)N.C(=O)(C(F)(F)F)O
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C[C@H]([C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC9=CNC1=CC=CC=C19)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CC1=CNC=N1)N)O.C(=O)(C(F)(F)F)O
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)NC(=O)N2
C(COCCN=[N+]=[N-])N.C(=O)(C(F)(F)F)O
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCC(=O)OC3=C(C(=CC(=C3F)F)F)F)NC(=O)N2
C(COCC(COCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])(COCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])COCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCOCCOCCOCCOCCN=[N+]=[N-])C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-]
CC(C)(C)OC(=O)CCOCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
C1=CC(=O)N(C1=O)CCNC(=O)[C@H](CCCCNC(=O)CCOCCC(=O)O)N.C(=O)(C(F)(F)F)O
C1=CC(=O)N(C1=O)CCNC(=O)[C@H](CCCCNC(=O)CCOCCC(=O)O)N
C(CCNC(=O)CCOCCOCCOCCOCCN=[N+]=[N-])C[C@@H](C(=O)O)N
C(COCCOCCOCCOCCOCCOCCN(CCOCCOCCOCCOCCOCCOCCN)CCOCCOCCOCCOCCOCCOCCN)C(=O)O.Cl
C(COCCOCCOCCOCCOCCOCCOCCOCCN(CCOCCOCCOCCOCCOCCOCCOCCOCCN)CCOCCOCCOCCOCCOCCOCCOCCOCCN)C(=O)O.Cl
C1=CC=C(C=C1)COC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
CCCCCCCCC(CCCCCC)C(=O)NCCCCCCNCCO
CCCCCCCCC(CCCCCC)C(=O)NCCCCCCNCCCCO
CCCCCCCCC(CCCCCC)C(=O)NCCCCCCBr
CC(C)(C)OC(=O)CCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCN
CC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCN
CC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCN
CCCCCCCCCCCCCC(=O)OCC(COC(=O)OC1=CC=C(C=C1)[N+](=O)[O-])OC(=O)CCCCCCCCCCCCC
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-]
C(COCCOCCOCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)C(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCN(CCOCCOCCOCCOCCOCCOCCC(=O)O)CCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C
CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C
CC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-]
CC(C)(C)OC(=O)CCOCCOCCOCCOCCN(CCOCCOCCOCCOCC#C)CCOCCOCCOCCOCC#C
CC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCN
C(COCCOCCOCCOCCOCCOCCOCCOCCN(CCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])CCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])C(=O)O
CCO[Si](CCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOC)(OCC)OCC
C(COCCOCCOCCBr)N.Cl
CCCCCC/C=C\CCCCCCCC(=O)OCC(CO)CO