SMILES
stringlengths 3
3.54k
| SELFIES
stringlengths 4
9.29k
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|---|---|
O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc21
|
[O][=C][Branch2][Ring2][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
|
N#Cc1ccc(NC(=O)NCC([NH3+])Cc2cc(F)c(F)cc2F)cc1
|
[N][#C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][Branch1][C][NH3+1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][=C][Ring2][Ring1][#Branch1]
|
N#Cc1cc(Br)ccc1NS(=O)(=O)c1ccc(CBr)cc1
|
[N][#C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][Br][C][=C][Ring1][Branch2]
|
CCCC(=O)Nc1cncc(c2ccc3[nH]nc(c4cc5c(cncc5c5ccc(F)cc5)[nH]4)c3n2)c1
|
[C][C][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][Branch2][Ring2][=C][C][=C][C][=C][NH1][N][=C][Branch2][Ring1][N][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][S][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][#C]
|
COc1c(N)ncnc1N(C)Cc1cnn(C)c1
|
[C][O][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1]
|
O=C(Nc1ccnn1CC1CCOC1)c1cccnc1
|
[O][=C][Branch1][P][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][O][C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]
|
CC[NH2+]Cc1cccc(Br)c1OC1CCC(C)CC1
|
[C][C][NH2+1][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][O][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1]
|
CC1CC(F)(F)CNC1CNc1ncc(C(F)(F)F)cc1F
|
[C][C][C][C][Branch1][C][F][Branch1][C][F][C][N][C][Ring1][Branch2][C][N][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][F]
|
O=c1c2ccccc2nc(c2cc3cc(Br)ccc3o2)n1N=Cc1cc(Br)c(OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
|
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][P][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][N][Ring2][Ring1][Ring2][N][=C][C][=C][C][Branch1][C][Br][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1]
|
CC[NH2+]Cc1cccn1CCCSC
|
[C][C][NH2+1][C][C][=C][C][=C][N][Ring1][Branch1][C][C][C][S][C]
|
Cc1ccn2cc(CNC(=O)C(c3ccccc3)c3ccccc3)[nH+]c2c1
|
[C][C][C][=C][N][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][=C][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][#Branch2]
|
CCCc1ccc(S(=O)(=O)NCC(c2cccn2C)[NH+](C)C)cc1
|
[C][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][N][Ring1][Branch1][C][NH1+1][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1]
|
CC[NH+]1CCCC(O)(c2occc2Br)CC1
|
[C][C][NH1+1][C][C][C][C][Branch1][C][O][Branch1][=Branch2][C][O][C][=C][C][=Ring1][Branch1][Br][C][C][Ring1][=C]
|
Nc1cccc(OCCCn2ccc3cc(Cl)ccc3c2=O)c1
|
[N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][=Branch1]
|
COC(=O)C(=[NH2+])N1C=CN=CC1OC
|
[C][O][C][=Branch1][C][=O][C][=Branch1][C][=NH2+1][N][C][=C][N][=C][C][Ring1][=Branch1][O][C]
|
COc1ccc(C=NNC(=O)c2cc(Br)ccc2NC(=O)c2ccc(C[NH+]3CCC(CO)CC3)cc2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring2][#C][C][=N][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][NH1+1][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][C][=C][Ring1][#C][C][=C][Ring2][Ring2][Ring2]
|
CCCn1ncnc1CC(=O)CC1CCC[NH2+]C1
|
[C][C][C][N][N][=C][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][C][C][C][C][C][NH2+1][C][Ring1][=Branch1]
|
COc1ccc(C)c2sc(N(CC[NH+]3CCOCC3)C(=O)c3cnccn3)nc12
|
[C][O][C][=C][C][=C][Branch1][C][C][C][S][C][Branch2][Ring1][#Branch2][N][Branch1][O][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][C][Ring2][Ring1][O][=Ring2][Ring1][=Branch1]
|
CC(C1CCCCC1)N1CCC(=O)NC2(CCCC2)C1=O
|
[C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][N][=O]
|
COc1ccccc1C1C2=C(CCCC2=O)Nc2nc(c3ccc(Cl)cc3)nn21
|
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Branch1][Branch2][C][C][C][C][Ring1][=Branch1][=O][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][Ring1][N][Ring2][Ring1][Branch1]
|
Cc1ccc2cc(CCNC(=O)C3CCC3)c(=O)[nH]c2c1C
|
[C][C][=C][C][=C][C][=C][Branch1][=C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][NH1][C][Ring1][S][=C][Ring2][Ring1][Ring2][C]
|
c1ccc(c2cccc(n3c4ccccc4c4cc(c5ccc6c(c5)c5ccccc5n6c5ccc6ccccc6c5c5nc6ccccc6s5)ccc43)c2)cc1
|
[C][=C][C][=C][Branch2][#Branch1][Branch1][C][=C][C][=C][C][Branch2][=Branch1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring2][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][C][=C][Ring2][Ring2][=Branch1][Ring2][Ring2][=N][=C][Ring2][Branch1][Ring1][C][=C][Ring2][Branch1][=Branch2]
|
Cc1cc(N)cc(NCCC(=O)N2CCCCC2)c1
|
[C][C][=C][C][Branch1][C][N][=C][C][Branch1][S][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C]
|
Cc1ccc2cc(C[NH+]3CCOCC3)c3c(c2c1)COC3
|
[C][C][=C][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Branch1][#Branch1][C][Ring1][=N][=C][Ring1][P][C][O][C][Ring1][#Branch1]
|
CCCO[Si](C)(C)OCC
|
[C][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][C][C]
|
CC(=O)OC(C=CS(=O)(=O)c1ccc(C)cc1)Cc1ccccc1
|
[C][C][=Branch1][C][=O][O][C][Branch2][Ring1][Branch1][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
CC1(C)CC(O)CCN(C(=O)NCc2ccccc2)C1
|
[C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1]
|
CCN(C)C(=O)c1c(Nc2cc(c3ccc4c(c3)OCO4)[nH]n2)ncnc1Oc1ccc2[nH]c(C)cc2c1F
|
[C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch2][N][C][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][NH1][N][=Ring1][=C][N][=C][N][=C][Ring2][Ring1][Branch1][O][C][=C][C][=C][NH1][C][Branch1][C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][F]
|
O=C1C[NH+](C2CCOC(c3cccc(C[NH+]4CCN(CC(O)C[NH+]5CCc6ccccc6C5)C(=O)C4C4C[NH+](Cc5ccccn5)CC(=O)N4CC(O)C[NH+]4CCc5ccccc5C4)c3)C2)CCN1CC(O)C[NH+]1CCc2ccccc2C1
|
[O][=C][C][NH1+1][Branch2][Branch2][#Branch1][C][C][C][O][C][Branch2][#Branch1][O][C][=C][C][=C][C][Branch2][=Branch1][#C][C][NH1+1][C][C][N][Branch2][Ring1][Branch1][C][C][Branch1][C][O][C][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][Branch1][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][=C][C][C][Branch1][C][O][C][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Branch1][Branch2][C][Ring2][Branch1][=C][C][C][N][Ring2][=Branch1][Ring2][C][C][Branch1][C][O][C][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
|
CCC1(CNc2ccccc2S(=O)(=O)NC(C)C)CC1
|
[C][C][C][Branch2][Ring1][Branch2][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring2][Ring1][C]
|
Cc1ccc(N2C(=O)C3Cc4c([nH]c5ccccc45)C(c4ccccc4)N3C2=S)c(C)c1
|
[C][C][=C][C][=C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1][=S][C][Branch1][C][C][=C][Ring2][Ring1][#C]
|
[NH3+]Cc1[nH]c(=O)cc(C(F)F)c1C(=O)[O-]
|
[NH3+1][C][C][NH1][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][=Ring1][#Branch2][C][=Branch1][C][=O][O-1]
|
O=C(CSc1ccc([N+](=O)[O-])cc1)NCC1CC1
|
[O][=C][Branch2][Ring1][C][C][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][C][C][C][Ring1][Ring1]
|
CCOC(=O)c1ccc(OCC(O)C[NH+](C)Cc2ccccc2Cl)cc1
|
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][Branch1][C][O][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][Branch1]
|
Nc1nc(=O)c2ncn(C3([NH3+])OC(COP(=O)([O-])OP(=O)([O-])[O-])C(O)C3O)c2[nH]1
|
[N][C][=N][C][=Branch1][C][=O][C][N][=C][N][Branch2][Ring2][Ring2][C][Branch1][C][NH3+1][O][C][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][Branch1][C][O][C][Ring1][P][O][C][=Ring2][Ring1][#Branch1][NH1][Ring2][Ring1][N]
|
Cc1ccc2c(=O)c(c3nc(c4ccccc4C)no3)cn(CC(=O)NCc3ccc(F)cc3)c2n1
|
[C][C][=C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][Ring1][N][=C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#C][=N][Ring2][Ring2][Ring1]
|
CC(=O)Nc1ncc(CCc2ccc(NC(NC(=O)[O-])(N(C(=O)[O-])C(C)(C)C)C(C)(C)C)cc2)s1
|
[C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch2][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][Branch1][#Branch1][N][C][=Branch1][C][=O][O-1][Branch1][P][N][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch2][S][Ring2][Ring1][#C]
|
Cc1cc(C)nc(NC2CCOC2C)n1
|
[C][C][=C][C][Branch1][C][C][=N][C][Branch1][#Branch2][N][C][C][C][O][C][Ring1][Branch1][C][=N][Ring1][=C]
|
CCOCCCN1C(=O)C(c2ccc(C)cc2C)=C([NH+]2CCN(c3ccccc3)CC2)C1=O
|
[C][C][O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Branch2][Ring1][Ring1][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][#Branch2][=O]
|
Cc1ccc(O)c2nc(C[NH+]3CCCCC3)cc(=O)n12
|
[C][C][=C][C][=C][Branch1][C][O][C][=N][C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][Ring1][=C]
|
NC(=O)NCCNc1c(Cl)cccc1[N+](=O)[O-]
|
[N][C][=Branch1][C][=O][N][C][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1]
|
O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)C1CCCN1C(=O)c1ccccc1
|
[O][=C][Branch2][Ring1][#Branch1][N][C][C][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
[NH3+]CCCOC1CCN(c2ncc([N+](=O)[O-])s2)CC1
|
[NH3+1][C][C][C][O][C][C][C][N][Branch1][#C][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2][C][C][Ring1][=C]
|
Cc1nc(CN2C(=O)NC(=O)C23CCCC(C)C3)sc1C
|
[C][C][N][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][S][C][=Ring2][Ring1][Ring1][C]
|
COC(C)(C)OC1CC(C)(C)C(C=CC(C)=O)=C(C)C1=O
|
[C][O][C][Branch1][C][C][Branch1][C][C][O][C][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][Branch2][C][=C][C][Branch1][C][C][=O][=C][Branch1][C][C][C][Ring1][=C][=O]
|
C[NH+]=C(NCc1cc(C(C)C)no1)NC1CCCN(c2ccc(C)cc2)C1
|
[C][NH1+1][=C][Branch1][P][N][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][N][C][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][=N]
|
CC(=O)Oc1ccc(C=O)c(c2ccc(c3c(C=O)ccc(OC(C)=O)c3OC(C)=O)cc2)c1OC(C)=O
|
[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch2][Ring1][O][C][=C][Branch1][Ring1][C][=O][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][Ring1][N][O][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=C][O][C][Branch1][C][C][=O]
|
Cc1c(C)n(CCOC2CCCC2)c2ncnc(N)c12
|
[C][C][=C][Branch1][C][C][N][Branch1][O][C][C][O][C][C][C][C][C][Ring1][Branch1][C][=N][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][Ring1][Ring1][#Branch1]
|
COC(=O)C1CC[NH+](Cc2nnc(c3cccs3)o2)C1
|
[C][O][C][=Branch1][C][=O][C][C][C][NH1+1][Branch2][Ring1][C][C][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][#Branch2][C][Ring1][S]
|
CCC1CCCC(C[NH3+])(N(C)Cc2cccc(Br)c2)CC1
|
[C][C][C][C][C][C][C][Branch1][Ring1][C][NH3+1][Branch1][P][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1]
|
O=C1CN(C(=O)Cc2cccs2)c2ccccc2N1
|
[O][=C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C]
|
O=C1CCC(c2ccc(CCC[NH+]3CCN(c4ccccc4)CC3)cc2)N1
|
[O][=C][C][C][C][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1][N][Ring2][Ring1][#Branch2]
|
Cc1ccc(Cl)cc1NC=C(C#N)C(=O)Nc1ccc(N)cc1
|
[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
|
COCc1cc2ccccc2n1C(C)C
|
[C][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][C][C]
|
Cc1nc2ccccc2nc1CN1CC[NH2+]CC1
|
[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][N][C][C][NH2+1][C][C][Ring1][=Branch1]
|
COC(=O)C1(OCc2ccccc2)OCC23CCCCC2CC(O[Si](C)(C)C(C)(C)C)=CC13
|
[C][O][C][=Branch1][C][=O][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][P][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Ring2][Ring1][=N][Ring2][Ring1][C]
|
Cc1ccc2oc(C([NH3+])c3cc4ccccc4o3)cc2c1
|
[C][C][=C][C][=C][O][C][Branch2][Ring1][C][C][Branch1][C][NH3+1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2]
|
CC(=O)CSc1nc(C(C)(C)C)cc(C)c1C#N
|
[C][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring1][O][C][#N]
|
c1cnc(N2CC[NH+](CCCC[NH2+]C3COc4ccccc4N3)CC2)nc1
|
[C][=C][N][=C][Branch2][Ring1][S][N][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][C][C][NH2+1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1][N][=C][Ring2][Ring1][O]
|
Cc1ccc(C=CS(=O)(=O)NC(C)(C)CC(C)(C)C)cc1
|
[C][C][=C][C][=C][Branch2][Ring1][O][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2]
|
CC[NH2+]C=CC(=S)OCC
|
[C][C][NH2+1][C][=C][C][=Branch1][C][=S][O][C][C]
|
CC1CC(N2C(=O)CCCC2=O)CC[NH2+]1
|
[C][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=O][C][C][NH2+1][Ring1][=C]
|
[NH3+]CC1CCC[NH+](CCS)C1
|
[NH3+1][C][C][C][C][C][NH1+1][Branch1][Ring2][C][C][S][C][Ring1][=Branch2]
|
CCOC(=O)c1c(N)c(c2ccccc2)n(COC(CO)CO)c1c1ccccc1
|
[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][N][=C][Branch1][=Branch2][C][C][=C][C][=C][C][=Ring1][=Branch1][N][Branch1][#Branch2][C][O][C][Branch1][Ring1][C][O][C][O][C][=Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=Ring1][=Branch1]
|
COC(=O)COc1ccc(C(O)(C(=O)OC2CC3C4OC4C(C2)[N+]3(C)C)c2cccs2)cc1
|
[C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][Branch1][C][O][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][C][C][C][O][C][Ring1][Ring1][C][Branch1][Ring2][C][Ring1][Branch2][N+1][Ring1][#Branch1][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][O]
|
COc1cccc2c1NC(=O)CC2C(=O)Nc1ccnn1C1CC[NH+](C)CC1
|
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1]
|
O=C(NN(Cc1ccc(c2ccccc2)cc1)CC(O)C(=O)[O-])c1cc(C(=O)[O-])n(Cc2c(F)cc(Cl)cc2F)n1
|
[O][=C][Branch2][Ring2][Ring1][N][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Branch1][P][C][C][=C][Branch1][C][F][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][F][N][=Ring2][Ring1][C]
|
CCCc1noc(Cc2ccc(S(C)(=O)=O)cc2)n1
|
[C][C][C][C][=N][O][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][Ring1][S]
|
O=C(OCc1ccccc1)OC(=O)C1C[NH2+]C1
|
[O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][NH2+1][C][Ring1][Ring2]
|
CCOC(=O)c1cc(Cl)c(c2cc3ccccc3oc2=O)cc1OC
|
[C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][C][O][C]
|
Cc1cc(C[NH+](C)C2CCC(=O)N(Cc3cccc(F)c3)CC2)on1
|
[C][C][C][=C][Branch2][Ring1][S][C][NH1+1][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][S][O][N][=Ring2][Ring1][Branch2]
|
CCCCOc1ccc(Br)cc1C(CC(=O)N1C(=O)OCC1c1ccccc1)c1ccccc1
|
[C][C][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
CNC(=O)c1ccc(C)c(NC(=O)C2CCCN2C(=O)C2CC[NH+](CC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3C)CC2)c1
|
[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][NH1+1][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][C][C][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring2][#Branch2]
|
Nc1ncccc1c1cncn1c1cccc(Cl)c1F
|
[N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F]
|
N#CCC(c1ccccc1)S(=O)(=O)c1ccc(Br)cc1
|
[N][#C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]
|
C[NH2+]C(Cn1cccn1)(C(=O)[O-])C1CC1
|
[C][NH2+1][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][Ring1][Ring1]
|
CCc1ccc(OCc2csc(C(=O)Nc3nc(c4cn(C)nc4C)cs3)c2)cc1
|
[C][C][C][=C][C][=C][Branch2][Ring2][#Branch1][O][C][C][=C][S][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=N][C][Branch1][N][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][S][Ring1][N][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][N]
|
Cc1cccc(COC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)c1
|
[C][C][=C][C][=C][C][Branch2][Ring1][N][C][O][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1]
|
Cc1c(N)cc(S(=O)(=O)N(CCCO)C2CCC2)cc1F
|
[C][C][=C][Branch1][C][N][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][O][C][C][C][C][Ring1][Ring2][C][=C][Ring2][Ring1][Ring1][F]
|
COC(=O)c1c(NC(=S)Nc2cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c2)sc2c1CCCC2
|
[C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=S][N][C][=C][C][Branch1][#C][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][P][S][C][=C][Ring2][Ring1][#Branch2][C][C][C][C][Ring1][=Branch1]
|
Cn1nc2n(c1=O)CCC(NC(=O)c1cc(F)ccc1Cl)CC2
|
[C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][Ring2]
|
CC[NH+]=C(NC(C)c1cccc(n2cccn2)c1)NC1C2CCOC2C12CCC2
|
[C][C][NH1+1][=C][Branch2][Ring1][#Branch1][N][C][Branch1][C][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][N][C][C][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch1][C][C][C][Ring1][Ring2]
|
CC(C)c1cc(C2=CC(c3ccc([N+](=O)[O-])cc3)=NCC[NH2+]2)c(O)c(C(C)C)c1
|
[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][O][C][=C][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N][C][C][NH2+1][Ring1][S][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch2]
|
C[NH+]1CCCN(c2cc(N)ccc2C(N)=O)CC1
|
[C][NH1+1][C][C][C][N][Branch1][P][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O][C][C][Ring1][P]
|
CCCN(CC(=O)Nc1ccccc1C)C(=O)COc1ccc([N+](=O)[O-])cc1
|
[C][C][C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
|
CC=CC=C1N(CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C
|
[C][C][=C][C][=C][N][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Branch1][Branch1][C][C][C]
|
C#CCCOC(=O)C(C)(C)O
|
[C][#C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O]
|
CC(=O)C(C)=c1ssc(=C(C)C(C)=O)ss1
|
[C][C][=Branch1][C][=O][C][Branch1][C][C][=C][S][S][C][=Branch1][#Branch2][=C][Branch1][C][C][C][Branch1][C][C][=O][S][S][Ring1][O]
|
COc1cc(CN(C)C(=O)c2csc(c3cccc(Cl)c3)n2)ccc1OC(F)F
|
[C][O][C][=C][C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][S][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][N][=C][C][=C][Ring2][Ring1][#Branch1][O][C][Branch1][C][F][F]
|
Cc1ccc(F)cc1C([NH3+])C1CCOCC1C
|
[C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][NH3+1][C][C][C][O][C][C][Ring1][=Branch1][C]
|
Fc1cccc(F)c1Nc1cc(c2ccccc2)nc(NCc2ccccn2)n1
|
[F][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][Ring2]
|
C=CCCc1ccc(C2CCC(c3ccc(C#Cc4ccc(Br)cc4)cc3)CC2)cc1
|
[C][=C][C][C][C][=C][C][=C][Branch2][Ring2][Ring2][C][C][C][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][#C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O]
|
CC1(C(=O)Nc2ccccc2C(=O)[O-])CCC2(C)CCC3(C)C(=C2C1)C=CC1C2(C)CCC(O)CC2CCC13C
|
[C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][=Branch1][Branch2][=C][Ring1][Branch2][C][Ring2][Ring1][Branch2][C][=C][C][C][Branch1][C][C][C][C][C][Branch1][C][O][C][C][Ring1][Branch2][C][C][C][Ring1][N][Ring2][Ring1][Ring1][C]
|
COc1cc(c2cc(N)on2)c(O)c(C)c1C
|
[C][O][C][=C][C][Branch1][O][C][C][=C][Branch1][C][N][O][N][=Ring1][=Branch1][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][=C][C]
|
CCCCC(C)C(CC)OC(C)=O
|
[C][C][C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][O][C][Branch1][C][C][=O]
|
Cc1csc(NC(=O)N(C)CC(C)C(=O)[O-])n1
|
[C][C][=C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O-1][=N][Ring1][S]
|
O=C1C2c3ccccc3CCN2C(=O)CN1CCc1ccccc1
|
[O][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][N][Ring1][#C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
COCC(NS(=O)(=O)CC1CCC1)C1CC1
|
[C][O][C][C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring1]
|
CCCCCCCCCCc1ccc(C2CCC(CC)CC2)cc1
|
[C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][=N][C][C][C][C][Branch1][Ring1][C][C][C][C][Ring1][Branch2][C][=C][Ring1][=C]
|
CSCC(=O)NCc1ccc(Cn2cccn2)cc1
|
[C][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][N]
|
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