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<CANONICAL>
CCOc1ccccc1C[NH2+]Cc1cscc1C
<RANDOMIZED>
c1(OCC)c(cccc1)C[NH2+]Cc1c(csc1)C
|
<SMILES>
CC1Cc2ccc(C3([NH3+])CCCC3)cc2O1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc2c(cc1C1CCCC1)OCC2
|
<SMILES>
Cc1nnnn1-c1cccc(NCc2csc(Br)c2)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1csc(Br)c1 [16*]c1cccc([16*])c1 [5*]N[5*] [4*]C[8*] [9*]n1nnnc1C
|
<SMILES>
CN(C)c1onc(-c2ccccc2)c1C#N
<RANDOM_SMILES>
n1oc(N(C)C)c(c1-c1ccccc1)C#N N(C)(c1onc(-c2ccccc2)c1C#N)C c1(N(C)C)onc(-c2ccccc2)c1C#N
<SELFIES>
[C][N][Branch1][C][C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][#N]
<BRICS>
[5*]N(C)C [14*]c1noc([14*])c1C#N [16*]c1ccccc1... |
<SMILES>
Cc1cc(OC(C)C)c(CC[NH3+])c(C)c1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<CANONICAL>
Cn1nccc1CCNc1ccc(N)cc1F
<RANDOMIZED>
Nc1ccc(c(F)c1)NCCc1n(ncc1)C
|
<SMILES>
COc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2N2CC[NH+](Cc3ccccc3)CC2)cc1OC
<RANDOM_SMILES>
C1S(CC(C1N1CC[NH+](Cc2ccccc2)CC1)S(c1ccc(c(c1)OC)OC)(=O)=O)(=O)=O COc1ccc(cc1OC)S(=O)(C1C(CS(=O)(C1)=O)N1CC[NH+](CC1)Cc1ccccc1)=O C1S(=O)(CC(C1N1CC[NH+](CC1)Cc1ccccc1)S(=O)(c1ccc(c(OC)c1)OC)=O)=O
<SELFIES>
[C][O][C][=C][C][=C][Bra... |
<CANONICAL>
Cc1nn(C)c(C)c1C=C(C#N)C(=O)NCCc1ccccc1
<RANDOMIZED>
c1(nn(C)c(C)c1C=C(C(=O)NCCc1ccccc1)C#N)C
|
<SMILES>
Cc1nc(C)n(CCNC2CCS(=O)(=O)C2)n1
<RANDOM_SMILES>
c1(C)n(CCNC2CS(=O)(CC2)=O)nc(n1)C S1(=O)(=O)CC(CC1)NCCn1c(nc(n1)C)C C1C(NCCn2nc(nc2C)C)CCS1(=O)=O
<SELFIES>
[C][C][N][=C][Branch1][C][C][N][Branch1][P][C][C][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][=Ring1][S]
<BRICS>
[9*]n1nc(C... |
<SMILES>
O=C(CC1CSC1)Nc1nc2ccsc2s1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CC1CSC1)Nc1nc2ccsc2s1
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<SMILES>
CCCC1([NH3+])CN(CCC2CC2)C1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CN(CCC2CC2)C1
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<SMILES>
COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OCC4CC4)c2)CS3)c1
<RANDOM_SMILES>
n1c2SCC(=Nn2c(-c2c(ccc(c2)OC)OC)n1)c1cc(c(cc1)OC)OCC1CC1 O(c1cc(-c2nnc3SCC(c4ccc(OC)c(OCC5CC5)c4)=Nn32)c(OC)cc1)C S1c2n(N=C(c3cc(c(OC)cc3)OCC3CC3)C1)c(-c1cc(OC)ccc1OC)nn2
<SELFIES>
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][R... |
<CANONICAL>
CC1(CC2CCC[NH2+]2)[NH2+]CCO1
<RANDOMIZED>
[NH2+]1C(C)(OCC1)CC1[NH2+]CCC1
|
<CANONICAL>
CC(CNc1ccc(OCc2ccccc2)cc1)O[Si](C)(C)C(C)(C)C
<RANDOMIZED>
[Si](C(C)(C)C)(C)(OC(C)CNc1ccc(OCc2ccccc2)cc1)C
|
<SMILES>
O=C(Cc1cccs1)NC(C[NH+]1CCOCC1)c1ccccc1
<RANDOM_SMILES>
s1c(ccc1)CC(=O)NC(c1ccccc1)C[NH+]1CCOCC1 c1cc(C(NC(Cc2cccs2)=O)C[NH+]2CCOCC2)ccc1 c1c(cccc1)C(C[NH+]1CCOCC1)NC(=O)Cc1cccs1
<SELFIES>
[O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][... |
<SMILES>
Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)C(NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)c1C
<BRICS>
[MASK]
<ANSWER>
[12*]S(=O)(=O)c1cc([16*])c(C)c(C)c1 [1*]C(=O)C([4*])C(C)C [8*]C(C)(C)C [16*]c1ccc([16*])cc1 [5*]N[5*] [1*]C([6*])=O [5*]N(C)C
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<SMILES>
Fc1cc(F)cc(C2CC[NH+]=C3NCCN32)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C2CC[NH+]=C3NCCN32)cc1
|
<CANONICAL>
CSSCCCC(=O)N(C)C(C)C(=O)[O-]
<RANDOMIZED>
CC(C([O-])=O)N(C)C(CCCSSC)=O
|
<CANONICAL>
CCCCNc1cc(-c2ccccc2)nc(Nc2ccc(C(C)=O)cc2)n1
<RANDOMIZED>
c1cccc(c1)-c1nc(nc(NCCCC)c1)Nc1ccc(C(C)=O)cc1
|
<SMILES>
NC(=O)c1ccc(Oc2ccc(C(=O)NCc3cccc(Cn4ccnc4)c3)cc2)cc1
<RANDOM_SMILES>
c1c(ccc(c1)Oc1ccc(C(=O)N)cc1)C(NCc1cccc(Cn2cncc2)c1)=O c1cc(Oc2ccc(C(=O)NCc3cc(Cn4cncc4)ccc3)cc2)ccc1C(=O)N N(Cc1cccc(c1)Cn1cncc1)C(c1ccc(cc1)Oc1ccc(cc1)C(=O)N)=O
<SELFIES>
[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch1][O]... |
<SMILES>
Cc1cccc2c(C(=O)Nc3cccc(C(=O)N4CCCCCC4)c3)cc(-c3ccccc3)nc12
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCCCCC1 [14*]c1cc([16*])c2cccc(C)c2n1 [16*]c1cccc([16*])c1 [5*]N[5*] [16*]c1ccccc1 [1*]C([6*])=O
|
<CANONICAL>
CCOc1cccc(-c2nc(N)nc(C)c2C(=O)N(CC)CC)c1
<RANDOMIZED>
C(C)N(C(=O)c1c(nc(nc1-c1cc(ccc1)OCC)N)C)CC
|
<SMILES>
O=C(NCc1ccc(C2OC(C[NH+]3CCCC3CO)CC(c3ccc(CO)cc3)O2)cc1)c1c(F)c(F)c(F)c(F)c1F
<BRICS>
[MASK]
<ANSWER>
[8*]CO [13*]C1CC([13*])OC([13*])O1 [16*]c1ccc([16*])cc1 [5*][NH+]1CCCC1[13*] [16*]c1c(F)c(F)c(F)c(F)c1F [5*]N[5*] [4*]C[8*] [1*]C([6*])=O
|
<SMILES>
CCC[NH2+]C(Cc1ccc(Br)s1)C1COCCO1
<BRICS>
[MASK]
<ANSWER>
[13*]C1COCCO1 [4*]CCC [4*]C([8*])C[8*] [5*][NH2+][5*] [14*]c1ccc(Br)s1
|
<SMILES>
COc1ccc2sc3cccc(NCC[NH+](C)C)c3c(=O)c2c1
<BRICS>
[MASK]
<ANSWER>
[5*][NH+](C)C [16*]c1ccc2sc3cccc([16*])c3c(=O)c2c1 [5*]N[5*] [4*]CC[4*] [3*]OC
|
<CANONICAL>
Cc1cc(C#N)ccc1NC1CCCC(C(=O)[O-])C1
<RANDOMIZED>
c1(cc(c(NC2CC(C(=O)[O-])CCC2)cc1)C)C#N
|
<SMILES>
Cc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1F
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [8*]C(F)(F)F [16*]c1ccc([16*])cc1 [12*]S(=O)(=O)c1ccc(C)c(F)c1
|
<SMILES>
CCOc1cc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)ccc1OC
<RANDOM_SMILES>
c1c(ccc(OC)c1OCC)C(OCC(Nc1cc([N+]([O-])=O)ccc1C)=O)=O O(c1ccc(C(=O)OCC(Nc2cc(ccc2C)[N+]([O-])=O)=O)cc1OCC)C [O-][N+](=O)c1cc(c(cc1)C)NC(=O)COC(=O)c1ccc(c(OCC)c1)OC
<SELFIES>
[C][C][O][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][O][C][C... |
<SMILES>
O=C([O-])CS(=O)(=O)Cc1ccnc2ccccc12
<BRICS>
[MASK]
<ANSWER>
[8*]CS(=O)(=O)CC(=O)[O-] [16*]c1ccnc2ccccc12
|
<SMILES>
COC(=O)CCNC(=O)C[NH+]1CC(c2ccccc2)OCC1(C)C
<RANDOM_SMILES>
C(C(OC)=O)CNC(=O)C[NH+]1C(COC(C1)c1ccccc1)(C)C c1ccc(C2OCC(C)(C)[NH+](C2)CC(NCCC(=O)OC)=O)cc1 O=C(NCCC(=O)OC)C[NH+]1CC(OCC1(C)C)c1ccccc1
<SELFIES>
[C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][Branch1][=Branch2][C][=C][C][=... |
<SMILES>
Cc1ccc(Cl)cc1N=Cc1ccc(OCc2ccccc2Cl)c(Cl)c1
<SCAFFOLD>
[MASK]
<ANSWER>
C(=Nc1ccccc1)c1ccc(OCc2ccccc2)cc1
|
<SMILES>
c1ccc(-c2nc(-c3ccc(-n4c5cc6ccc7sc8c9ccccc9ccc8c7c6cc5c5ccc6ccccc6c54)cc3)nc3oc4ccccc4c23)cc1
<RANDOM_SMILES>
c1c(ccc(-c2nc3c(c(n2)-c2ccccc2)c2c(cccc2)o3)c1)-n1c2c3ccccc3ccc2c2c1cc1ccc3sc4c(c3c1c2)ccc1ccccc14 c1(c2c(oc3c2cccc3)nc(-c2ccc(-n3c4c(c5c3c3ccccc3cc5)cc3c(ccc5sc6c7ccccc7ccc6c35)c4)cc2)n1)-c1ccccc1 c1... |
<SMILES>
CC1(C)c2ccccc2-c2ccc(-c3c4c(c(-c5nccc6ccccc56)c5ccc(N6c7ccccc7Cc7ccccc76)cc35)=CC(N3c5ccccc5Cc5ccccc53)CC=4)cc21
<SCAFFOLD>
[MASK]
<ANSWER>
C1=c2c(-c3ccc4c(c3)Cc3ccccc3-4)c3cc(N4c5ccccc5Cc5ccccc54)ccc3c(-c3nccc4ccccc34)c2=CC(N2c3ccccc3Cc3ccccc32)C1
|
<SMILES>
COc1cccc(-c2cc(COC(=O)c3cn(C)nc3OC)no2)c1
<BRICS>
[MASK]
<ANSWER>
[14*]c1nn(C)cc1[16*] [3*]O[3*] [16*]c1cccc([16*])c1 [4*]C[8*] [14*]c1cc([14*])on1 [1*]C([6*])=O [3*]OC
|
<CANONICAL>
CCC(C)c1ccc(OCCCOc2cccc(C=NNC(=O)c3ccncc3)c2)cc1
<RANDOMIZED>
c1cnccc1C(=O)NN=Cc1cc(OCCCOc2ccc(C(C)CC)cc2)ccc1
|
<SMILES>
CC(C)(C)Oc1cc(C(=O)CC(=O)[O-])ccc1C1=[NH+]C(c2ncc[nH]2)C(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CN(C(=O)N2C(c3ccccc3)=[NH+]C(c3ncc[nH]3)C2c2ccccc2)CCN1
|
<SMILES>
CCOc1cc(C=C(C#N)C(=O)Nc2ccccc2)cc(I)c1OCc1ccc(Cl)cc1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([7*])C#N [4*]CC [3*]O[3*] [5*]N[5*] [16*]c1ccccc1 [4*]C[8*] [7*]C[8*] [16*]c1ccc(Cl)cc1 [16*]c1cc([16*])c([16*])c(I)c1
|
<SMILES>
CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)C[NH+]1CCOCC1
<RANDOM_SMILES>
O=C(Nc1c(OCC)cc(c(OCC)c1)NC(=O)C[NH+]1CCOCC1)c1ccccc1 c1c(OCC)c(NC(c2ccccc2)=O)cc(c1NC(=O)C[NH+]1CCOCC1)OCC O=C(C[NH+]1CCOCC1)Nc1c(cc(c(c1)OCC)NC(c1ccccc1)=O)OCC
<SELFIES>
[C][C][O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C... |
<SMILES>
CC1CN(S(=O)(=O)N(C)C(C)CO)CC(C)O1
<RANDOM_SMILES>
N(S(N1CC(OC(C1)C)C)(=O)=O)(C)C(C)CO O=S(=O)(N(C)C(C)CO)N1CC(C)OC(C)C1 C1N(S(N(C)C(CO)C)(=O)=O)CC(OC1C)C
<SELFIES>
[C][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][O][C][C][Branch1][C][C][O][Ring1][S]... |
<CANONICAL>
CC(O)c1cc(Br)ccc1OCc1ccnc(C#N)c1
<RANDOMIZED>
OC(C)c1cc(ccc1OCc1cc(ncc1)C#N)Br
|
<SMILES>
COc1ccc(COCCC(C)(C)C)cc1C#CCCO
<RANDOM_SMILES>
C(c1cc(C#CCCO)c(cc1)OC)OCCC(C)(C)C OCCC#Cc1cc(ccc1OC)COCCC(C)(C)C C(#Cc1cc(COCCC(C)(C)C)ccc1OC)CCO
<SELFIES>
[C][O][C][=C][C][=C][Branch1][=N][C][O][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C][C][#C][C][C][O]
<BRICS>
[16*]c1ccc([16*])c(C#CCCO)c... |
<CANONICAL>
CC(Cl)CC(C)Nc1ncnc2c1cnn2C
<RANDOMIZED>
ClC(CC(C)Nc1c2c(ncn1)n(nc2)C)C
|
<SMILES>
CN(C)C(=O)c1cc2sc(Cl)cc2n1C
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [5*]N(C)C [14*]c1cc2sc(Cl)cc2n1C
|
<SMILES>
O=C(Nc1cccc(OC(F)F)c1)c1ccncc1Cl
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc([16*])c1 [16*]c1ccncc1Cl [5*]N[5*] [1*]C([6*])=O [3*]OC(F)F
|
<CANONICAL>
CCc1cc2c(C(=O)c3ccccc3)ccc(OCC3CO3)c2o1
<RANDOMIZED>
c1c(OCC2OC2)c2c(c(C(c3ccccc3)=O)c1)cc(CC)o2
|
<SMILES>
Cc1cccc(OCCSCc2cccc(C(N)=S)c2)c1
<RANDOM_SMILES>
C(N)(c1cccc(c1)CSCCOc1cc(C)ccc1)=S c1(cc(C)ccc1)OCCSCc1cc(ccc1)C(=S)N NC(c1cccc(c1)CSCCOc1cccc(C)c1)=S
<SELFIES>
[C][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][S][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=S][=C][Ring1][=Branch2][=C][Ri... |
<SMILES>
CCN(C)c1cccc(C2CCC[NH2+]2)c1C
<BRICS>
[MASK]
<ANSWER>
[13*]C1CCC[NH2+]1 [4*]CC [16*]c1cccc([16*])c1C [5*]N([5*])C
|
<CANONICAL>
CCCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)cc2)C1c1cccc(OCCC)c1
<RANDOMIZED>
CC(Oc1ccc(cc1)C([O-])=C1C(c2cc(ccc2)OCCC)N(CCCC)C(=O)C1=O)C
|
<SMILES>
CCC(Cl)CCCCCCCCCCCCCOC(C)=O
<SCAFFOLD>
[MASK]
<ANSWER>
|
<CANONICAL>
CCOC(=O)CSCCOc1ccccc1C#N
<RANDOMIZED>
c1cc(C#N)c(cc1)OCCSCC(OCC)=O
|
<CANONICAL>
[NH3+]CCN(C(=O)C12CC3CC(CC(C3)C1)C2)C1CC1
<RANDOMIZED>
C1C2CC3CC1(C(=O)N(CC[NH3+])C1CC1)CC(C3)C2
|
<SMILES>
FC(F)(c1ccccc1)C(F)(F)c1ccccc1Br
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CCc2ccccc2)cc1
|
<SMILES>
CCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)c(C)c1
<RANDOM_SMILES>
N(S(=O)(=O)c1cc(C)c(cc1)N1CCCC1=O)c1c(C(NCCC)=O)cccc1 c1cc(NS(=O)(c2cc(c(N3CCCC3=O)cc2)C)=O)c(C(NCCC)=O)cc1 O=S(Nc1ccccc1C(=O)NCCC)(=O)c1cc(C)c(N2CCCC2=O)cc1
<SELFIES>
[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][... |
<SMILES>
C=C(C)CCNc1cccc(CC)c1
<BRICS>
[MASK]
<ANSWER>
[8*]CC [5*]N[5*] [16*]c1cccc([16*])c1 [4*]CCC(=C)C
|
<SMILES>
CC(=O)OC1(C2CCCC[NH2+]2)CN(C(=O)c2cc[n+]([O-])cc2Nc2ccc(I)cc2F)C1
<RANDOM_SMILES>
c1(I)ccc(c(F)c1)Nc1c[n+]([O-])ccc1C(N1CC(C1)(OC(=O)C)C1[NH2+]CCCC1)=O O=C(c1c(Nc2ccc(I)cc2F)c[n+]([O-])cc1)N1CC(OC(C)=O)(C1)C1[NH2+]CCCC1 c1(ccc(I)cc1F)Nc1c(C(=O)N2CC(OC(=O)C)(C2)C2CCCC[NH2+]2)cc[n+]([O-])c1
<SELFIES>
[C][C][=... |
<SMILES>
COCc1nn(CC2CC2)c2c1CN(c1ccc(C)nn1)CC2
<RANDOM_SMILES>
C1c2c(c(COC)nn2CC2CC2)CN(c2ccc(C)nn2)C1 c12CCN(Cc1c(COC)nn2CC1CC1)c1nnc(C)cc1 c12CCN(Cc1c(nn2CC1CC1)COC)c1nnc(cc1)C
<SELFIES>
[C][O][C][C][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2][C][N][Branch1][N][C][=C][C][=C][Branch1... |
<SMILES>
Cc1ncc(NC(=O)NC(C)C(=O)N2CCOCC2)c(C2CC2)n1
<RANDOM_SMILES>
C1N(CCOC1)C(=O)C(C)NC(Nc1cnc(nc1C1CC1)C)=O C1CC1c1nc(ncc1NC(=O)NC(C)C(N1CCOCC1)=O)C N(c1cnc(nc1C1CC1)C)C(=O)NC(C)C(N1CCOCC1)=O
<SELFIES>
[C][C][=N][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C... |
<SMILES>
O=C(NC1CCS(=O)(=O)C1)c1cnc(Cl)cn1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1CCS(=O)(=O)C1)c1cnccn1
|
<CANONICAL>
O=C(NCCCN1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1)C1CCCC1
<RANDOMIZED>
[NH+]1(CCN(CCCNC(C2CCCC2)=O)CC1)Cc1cccc(C(F)(F)F)c1
|
<SMILES>
O=C(Cc1c(F)cccc1Cl)N1CCc2ccccc21
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C[8*] [16*]c1c(F)cccc1Cl [5*]N1CCc2ccccc21
|
<CANONICAL>
C#CCOCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
<RANDOMIZED>
N1C(C(CCC1=O)N1C(c2c(cc(OCCOCC#C)cc2)C1=O)=O)=O
|
<SMILES>
CCc1ccccc1C[NH2+]CC1(C)CCCS1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C[NH2+]CC2CCCS2)cc1
|
<SMILES>
CC1(c2cc(NC(=O)c3ncccc3-c3ccccc3)ccc2F)CC[NH+]=C(N)O1
<RANDOM_SMILES>
c1(c(-c2ccccc2)cccn1)C(=O)Nc1ccc(F)c(C2(C)CC[NH+]=C(N)O2)c1 O1C(N)=[NH+]CCC1(C)c1cc(ccc1F)NC(c1ncccc1-c1ccccc1)=O c1(ccc(cc1C1(OC(=[NH+]CC1)N)C)NC(=O)c1c(-c2ccccc2)cccn1)F
<SELFIES>
[C][C][Branch2][Ring2][Ring1][C][=C][C][Branch2][Ring1][... |
<CANONICAL>
CCCCn1nnnc1C[NH+]1CCC([NH3+])CC1
<RANDOMIZED>
C1(CC[NH+](Cc2nnnn2CCCC)CC1)[NH3+]
|
<CANONICAL>
CCOCC(=O)Nc1cccc(NC(=O)OC)c1
<RANDOMIZED>
c1c(NC(=O)COCC)cccc1NC(=O)OC
|
<CANONICAL>
CCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)C)cc1
<RANDOMIZED>
c1c(C(C)C)ccc(c1)CCC(N(Cc1ccc(cc1Cl)Cl)C(C(NCCC)=O)C)=O
|
<SMILES>
COC1OCCC=C1Br
<BRICS>
[MASK]
<ANSWER>
[13*]C1OCCC=C1Br [3*]OC
|
<CANONICAL>
CCCCCCCCC(CC)(C1C[NH2+]CCN1C(N)=S)N1C(=S)NC(=O)C1(C)C
<RANDOMIZED>
N1C(=S)N(C(C)(C1=O)C)C(C1C[NH2+]CCN1C(N)=S)(CCCCCCCC)CC
|
<CANONICAL>
Cc1nc(CN2C(=O)C(=O)c3c(Cl)cccc32)cs1
<RANDOMIZED>
n1c(scc1CN1c2c(c(Cl)ccc2)C(=O)C1=O)C
|
<SMILES>
CCn1cnc2sc3c(c2c1=O)CCC(C(C)(C)C)C3
<BRICS>
[MASK]
<ANSWER>
[8*]CC [8*]C(C)(C)C [9*]n1cnc2sc3c(c2c1=O)CCC([15*])C3
|
<SMILES>
COc1cccc(O)c1CC(C)(C)C#N
<RANDOM_SMILES>
O(c1c(c(O)ccc1)CC(C)(C#N)C)C COc1c(CC(C#N)(C)C)c(ccc1)O c1ccc(OC)c(CC(C)(C#N)C)c1O
<SELFIES>
[C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Branch1][C][C][Branch1][C][C][C][#N]
<BRICS>
[16*]c1cccc(O)c1[16*] [3*]OC [8*]CC(C)(C)C#N
<SCAFFOLD>
c1ccc... |
<SMILES>
O=C(CNc1ccccc1C(=O)c1ccccc1)SCCS(=O)(=O)N1CCCC1C(=O)[O-]
<RANDOM_SMILES>
c1c(cccc1)C(c1c(cccc1)NCC(SCCS(=O)(N1CCCC1C([O-])=O)=O)=O)=O C(CSC(=O)CNc1ccccc1C(c1ccccc1)=O)S(=O)(N1CCCC1C([O-])=O)=O C(Nc1ccccc1C(c1ccccc1)=O)C(SCCS(N1C(C(=O)[O-])CCC1)(=O)=O)=O
<SELFIES>
[O][=C][Branch2][Ring1][#Branch1][C][N][C][=... |
<CANONICAL>
C[NH+]1C2CCC1CC(NC(=O)Nc1cccc3c1OCCC3=O)C2
<RANDOMIZED>
C(=O)(NC1CC2[NH+](C)C(CC2)C1)Nc1cccc2C(=O)CCOc12
|
<SMILES>
COc1ccccc1-n1ccc2nc3ccn(N)c(=O)c3cc2c1=O
<RANDOM_SMILES>
c1(c2cc3c(=O)n(ccc3nc2ccn1-c1c(cccc1)OC)N)=O O=c1c2c(nc3ccn(-c4ccccc4OC)c(c3c2)=O)ccn1N c12c(n(-c3ccccc3OC)ccc2nc2c(c1)c(n(N)cc2)=O)=O
<SELFIES>
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][C][=C][N][Branch1][C][N][C][=Branch1][C][... |
<SMILES>
COc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)c(OC)c1
<RANDOM_SMILES>
c1(NC(NCc2ccc3c(OCO3)c2)=S)ccc(OC)cc1OC C(=S)(Nc1ccc(cc1OC)OC)NCc1ccc2OCOc2c1 c1c(cc2c(OCO2)c1)CNC(Nc1c(cc(OC)cc1)OC)=S
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=S][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=... |
<CANONICAL>
O=C(c1ccc(Cl)cn1)N1CC2CCCC(C1)[NH2+]2
<RANDOMIZED>
O=C(N1CC2[NH2+]C(C1)CCC2)c1ccc(cn1)Cl
|
<SMILES>
O=C(NCCC1CCCC1)Nc1ccc(C(=O)[O-])cc1O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCC1CCCC1)Nc1ccccc1
|
<SMILES>
Nc1ccc(-c2cccc3nc(Nc4ccc(N5CCOCC5)cc4)oc23)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2cccc3nc(Nc4ccc(N5CCOCC5)cc4)oc23)cc1
|
<SMILES>
O=S(=O)(NCCCOCC(F)(F)F)c1ccccc1Cl
<BRICS>
[MASK]
<ANSWER>
[4*]CCC[4*] [3*]O[3*] [5*]N[5*] [12*]S(=O)(=O)c1ccccc1Cl [4*]CC(F)(F)F
|
<CANONICAL>
COc1cc(Cl)c(NC(=O)CCNC(=O)c2cccc(C)c2)cc1OC
<RANDOMIZED>
c1(NC(=O)CCNC(c2cccc(c2)C)=O)cc(c(OC)cc1Cl)OC
|
<SMILES>
O=C(Nc1nc2c(s1)CN(C(=O)c1cnccn1)CC2)c1cccs1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1nc2c(s1)CN(C(=O)c1cnccn1)CC2)c1cccs1
|
<CANONICAL>
Cc1ccc2c(c1)N(C)C1CCCCC1C2=O
<RANDOMIZED>
C1CC2C(N(c3cc(ccc3C2=O)C)C)CC1
|
<SMILES>
CCC(CC)(CNC(NCC1CC1)=[NH+]C)NC(=O)OC(C)(C)C
<BRICS>
[MASK]
<ANSWER>
[5*]NC(N[5*])=[NH+]C [15*]C1CC1 [3*]O[3*] [5*]N[5*] [4*]C[8*] [1*]C([1*])=O [4*]C(C)(C)C [4*]CC([4*])(CC)CC
|
<SMILES>
CC(=O)CCc1nc(C2CCOc3ccccc32)no1
<RANDOM_SMILES>
C(=O)(CCc1onc(C2c3c(cccc3)OCC2)n1)C c1(CCC(C)=O)onc(n1)C1CCOc2ccccc21 C(CC(C)=O)c1onc(C2CCOc3ccccc32)n1
<SELFIES>
[C][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][#C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][O][Ring1][#C]
<BRICS>... |
<SMILES>
CN(C(=O)c1c[nH]c2cc(C(F)(F)F)ccc2c1=O)c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1c[nH]c2ccccc2c1=O
|
<SMILES>
CCCCCCCCc1ccc(N2CCN(c3ccc(C(=O)NC4CCCNC(=O)C5CC([NH+]=C(N)N)CN5C(=O)C(CC[NH3+])NC(=O)C(CCc5ccc(O)cc5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)CC2)cc1
<RANDOM_SMILES>
NC(N)=[NH+]C1CC2N(C(C(NC(C(NC(=O)C3CC(CN3C(C(C(O)C)NC(=O)C(NC(=O)c3ccc(cc3)N3CCN(CC3)c3ccc(cc3)CCCCCCCC)CCCNC2=O)=O)O)CCc2ccc(cc2)O)=O)CC[NH3+])=... |
<CANONICAL>
CCCCCCCCOc1ccc(C[NH2+]C)c(C)n1
<RANDOMIZED>
Cc1nc(OCCCCCCCC)ccc1C[NH2+]C
|
<CANONICAL>
COC(C[NH3+])CC(=O)N1CCCCC1CC(C)C
<RANDOMIZED>
[NH3+]CC(OC)CC(N1C(CCCC1)CC(C)C)=O
|
<SMILES>
CC(C)[NH+]1CCN(C(=O)NC2CC[NH+]3CCCCC23)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1CC[NH+]2CCCCC12)N1CC[NH2+]CC1
|
<SMILES>
COc1cc(C(C)C)c(OC)cc1-c1cc(N)no1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2ccno2)cc1
|
<SMILES>
C[NH+]=C(NCc1ccc(C[NH+]2CCCCC2)cc1)NCC(C)(C)NS(C)(=O)=O
<BRICS>
[MASK]
<ANSWER>
[4*]CC([4*])(C)C [5*]NC(N[5*])=[NH+]C [16*]c1ccc([16*])cc1 [5*][NH+]1CCCCC1 [5*]N[5*] [4*]C[8*] [12*]S(C)(=O)=O
|
<SMILES>
O=C(NCc1ccc(OC(F)(F)F)cc1)C1CN(c2ccc3ncccc3n2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccc2ncccc2n1 [5*]N1CCN([5*])C([13*])C1 [12*]S(=O)(=O)c1ccc([16*])cc1 [16*]c1ccc([16*])cc1 [5*]N[5*] [4*]C[8*] [3*]OC(F)(F)F [1*]C([6*])=O
|
<SMILES>
CCC(C)(OC)C(=O)NCc1ncc[nH]1
<BRICS>
[MASK]
<ANSWER>
[3*]OC [5*]N[5*] [4*]C[8*] [1*]C(=O)C([4*])(C)CC [14*]c1ncc[nH]1
|
<CANONICAL>
Cc1ccc2sc(C(=O)NCC(C)(C)C(C)C)c(N)c2c1
<RANDOMIZED>
Cc1ccc2sc(C(NCC(C)(C)C(C)C)=O)c(N)c2c1
|
<SMILES>
COCc1cc(N2CCC(Cc3cnn(C)c3)C2)n2ncnc2n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(N2CCC(Cc3cn[nH]c3)C2)n2ncnc2n1
|
<SMILES>
CC[NH2+]CC1CCN(C(=O)c2ccc(-n3cc(C)cn3)cc2)CC1
<BRICS>
[MASK]
<ANSWER>
[4*]CC [16*]c1ccc([16*])cc1 [9*]n1cc(C)cn1 [4*]C[8*] [5*]N1CCC([15*])CC1 [5*][NH2+][5*] [1*]C([6*])=O
|
<SMILES>
O=C(CCNC(=O)c1ccco1)NCCC12CC3CC(CC(C3)C1)C2
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCNC(=O)c1ccco1)NCCC12CC3CC(CC(C3)C1)C2
|
<CANONICAL>
CCOc1cc(C2=C(O)C(=O)N(c3cccc(C)c3)C2c2ccc(OC(C)C)c(OC)c2)cc(Cl)c1OCC
<RANDOMIZED>
C1(c2cc(OC)c(OC(C)C)cc2)N(c2cccc(C)c2)C(C(O)=C1c1cc(c(c(c1)Cl)OCC)OCC)=O
|
<SMILES>
Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)nnn1-c1ccc2noc(-c3ccccc3)c2c1
<BRICS>
[MASK]
<ANSWER>
[14*]c1onc2ccc([16*])cc12 [9*]n1nnc([14*])c1C [16*]c1cccc([16*])c1 [5*]N[5*] [8*]C(F)(F)F [16*]c1ccccc1 [1*]C([6*])=O
|
<CANONICAL>
O=C(COc1ccc2ccccc2c1)NCCOc1ccccc1
<RANDOMIZED>
C(Oc1ccc2ccccc2c1)C(NCCOc1ccccc1)=O
|
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