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<CANONICAL>
CCC(C)C(C)CC1CCC1C
<RANDOMIZED>
C(C(C)CC1C(CC1)C)(CC)C
|
<SMILES>
COc1ccc(Cl)cc1Nc1nncc(N2CCN(c3ccccn3)CC2)n1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(Cl)cc1[16*] [14*]c1ccccn1 [5*]N1CCN([5*])CC1 [5*]N[5*] [14*]c1cnnc([14*])n1 [3*]OC
|
<CANONICAL>
O=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)NC(=O)NCCc1cccs1
<RANDOMIZED>
c1(Cl)c(c(Cl)c(Cl)cc1)C(=O)OCC(=O)NC(=O)NCCc1sccc1
|
<SMILES>
CC(C)CC(O)c1ccc2c(c1)COC2
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc2c(c1)COC2 [8*]C(O)CC(C)C
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<CANONICAL>
CCOc1cc(N)cc(NCc2ccnc(OC)c2)c1
<RANDOMIZED>
c1(ccnc(c1)OC)CNc1cc(cc(c1)N)OCC
|
<SMILES>
C=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)C(C)(C)C
<RANDOM_SMILES>
c1(Cl)cc(C(=O)c2ccccc2)c(cc1)NC(=C)C(C)(C)C C(c1c(ccc(Cl)c1)NC(=C)C(C)(C)C)(=O)c1ccccc1 C(=C)(C(C)(C)C)Nc1c(C(c2ccccc2)=O)cc(cc1)Cl
<SELFIES>
[C][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O]... |
<SMILES>
CC1Cc2c(ccc3sc4ccccc4c23)C1O
<RANDOM_SMILES>
c1ccc2c3c(sc2c1)ccc1C(C(C)Cc31)O s1c2ccc3c(CC(C3O)C)c2c2c1cccc2 C1(O)C(Cc2c1ccc1sc3c(cccc3)c21)C
<SELFIES>
[C][C][C][C][=C][Branch2][Ring1][C][C][=C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=Ring1][=Branch2][C][Ring1][S][O]
<BRICS>
CC1Cc2c(ccc3... |
<CANONICAL>
CC[NH+](CC)CCNC(=O)Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21
<RANDOMIZED>
c1c2c(cn(CC(=O)NCC[NH+](CC)CC)c2ccc1)S(Cc1ccccc1)(=O)=O
|
<SMILES>
O=c1[nH]nc(SCc2ccc(Cl)cc2Cl)c(=S)[nH]1
<RANDOM_SMILES>
S(c1n[nH]c(=O)[nH]c1=S)Cc1ccc(cc1Cl)Cl O=c1[nH]nc(c(=S)[nH]1)SCc1ccc(cc1Cl)Cl c1c(Cl)c(CSc2n[nH]c(=O)[nH]c2=S)ccc1Cl
<SELFIES>
[O][=C][NH1][N][=C][Branch1][#C][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=S][NH1][Ring... |
<SMILES>
C[NH+]=C(NCCCCSC)NCCc1cn2cccc(C)c2[nH+]1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccn2cc[nH+]c2c1
|
<CANONICAL>
c1ccc(-n2ccc3c2ccc2c4ccccc4n(-c4ccc(-c5cccnc5)cn4)c23)cc1
<RANDOMIZED>
c1c(cnc(-n2c3c4ccn(c4ccc3c3c2cccc3)-c2ccccc2)c1)-c1cccnc1
|
<SMILES>
O=S(=O)(c1cccc(C(F)(F)F)c1)N1CC(Oc2ncccc2Cl)C1
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [14*]c1ncccc1Cl [5*]N1CC([15*])C1 [8*]C(F)(F)F [12*]S(=O)(=O)c1cccc([16*])c1
|
<SMILES>
COc1ccc(C=CC(=O)OCC(=O)NC(=O)Nc2ccc(C)cc2C)cc1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C[7*] [16*]c1ccc([16*])cc1 [3*]O[3*] [16*]c1ccc(C)cc1C [5*]N[5*] [7*]C[8*] [1*]C([1*])=O [3*]OC [1*]C(=O)C[4*]
|
<SMILES>
CCN(CC)C(=O)C1CC(=O)c2ccc(F)cc2S1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CCSc2ccccc21
|
<SMILES>
CCN(CC1CCCCO1)C(=O)Nc1ccc(OC)c(NC(C)=O)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCC1CCCCO1)Nc1ccccc1
|
<SMILES>
Cc1nnc2n1CC(C(=O)[O-])N(C(=O)C1CC(c3ccccc3)=NO1)C2
<RANDOM_SMILES>
C1c2nnc(n2CC(C(=O)[O-])N1C(=O)C1ON=C(c2ccccc2)C1)C c1cccc(C2=NOC(C(=O)N3C(C(=O)[O-])Cn4c(nnc4C)C3)C2)c1 [O-]C(=O)C1Cn2c(nnc2C)CN1C(=O)C1CC(=NO1)c1ccccc1
<SELFIES>
[C][C][=N][N][=C][N][Ring1][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][... |
<SMILES>
COCCN(CC(=O)[O-])S(=O)(=O)c1ccc(C(N)=O)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<CANONICAL>
O=C(NCc1cccc(O)c1)c1cccnc1SCCCc1ccc(F)cc1
<RANDOMIZED>
C(NC(c1cccnc1SCCCc1ccc(cc1)F)=O)c1cccc(c1)O
|
<CANONICAL>
CCCC1(CCC)CC[NH2+]CC1Cc1ccccc1
<RANDOMIZED>
c1c(CC2C(CC[NH2+]C2)(CCC)CCC)cccc1
|
<CANONICAL>
COCC1(c2nc(Cc3c(C)cc(OCC(=O)[O-])c(F)c3C)ccc2O)CCCCC1
<RANDOMIZED>
c1(cc(OCC([O-])=O)c(F)c(c1Cc1ccc(c(C2(COC)CCCCC2)n1)O)C)C
|
<CANONICAL>
C[NH2+]C(C)c1ccc(OCC2CCOC2)cc1F
<RANDOMIZED>
O(c1ccc(c(c1)F)C(C)[NH2+]C)CC1COCC1
|
<SMILES>
COCCN(CCC#N)CCCCC(=O)NN
<BRICS>
[MASK]
<ANSWER>
[4*]CCC#N [4*]CC[4*] [4*]CCCCC(=O)NN [5*]N([5*])[5*] [3*]OC
|
<CANONICAL>
COC(=O)C=CC(c1ccc(Br)cc1)C(C=CO[Si](C)(C)C(C)(C)C)c1ccccc1
<RANDOMIZED>
c1c(C(C=CC(OC)=O)C(c2ccccc2)C=CO[Si](C)(C(C)(C)C)C)ccc(c1)Br
|
<SMILES>
CCC(C)N(C)C(=O)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1
<RANDOM_SMILES>
N(C(CC)C)(C)C(c1cc(S(N2CCCCC2)(=O)=O)c(N2CCCCC2)cc1)=O c1(C(N(C)C(C)CC)=O)ccc(c(S(=O)(=O)N2CCCCC2)c1)N1CCCCC1 C1CCN(c2c(cc(cc2)C(N(C(CC)C)C)=O)S(N2CCCCC2)(=O)=O)CC1
<SELFIES>
[C][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C... |
<SMILES>
CCOC(=O)C(C(C)C)N(C)C(=O)CSP(C)(=S)OCC
<RANDOM_SMILES>
CP(OCC)(=S)SCC(=O)N(C(C(C)C)C(OCC)=O)C C(OCC)(C(N(C)C(=O)CSP(OCC)(C)=S)C(C)C)=O CN(C(=O)CSP(C)(OCC)=S)C(C(C)C)C(=O)OCC
<SELFIES>
[C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][P][Bran... |
<SMILES>
Cc1cc2c(c3c1C(=O)C(=Cc1ccc(-c4ccccc4)cc1)O3)C[NH+](CCc1ccc(Cl)cc1)CO2
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [16*]c1ccc([16*])cc1 [16*]c1ccccc1 [5*][NH+]1COc2cc(C)c3c(c2C1)OC([7*])C3=O [7*]C[8*] [16*]c1ccc(Cl)cc1
|
<SMILES>
NC1C[NH2+]C(C(O)Nc2cccc(-c3ccccc3)c2)C1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2cccc(NCC3CCC[NH2+]3)c2)cc1
|
<SMILES>
O=P1(Nc2ccccc2C(F)(F)F)C=C(c2ccccc2)OC(c2ccccc2)=C1
<BRICS>
[MASK]
<ANSWER>
[8*]C(F)(F)F [16*]c1ccccc1NP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1
|
<SMILES>
CCn1c(SC(C)C(=O)Nc2c(F)cccc2F)nnc1-c1ccoc1C
<BRICS>
[MASK]
<ANSWER>
[16*]c1c(F)cccc1F [1*]C(=O)C([4*])C [16*]c1ccoc1C [11*]S[11*] [9*]n1c([14*])nnc1[14*] [5*]N[5*] [8*]CC
|
<SMILES>
CC1(C)Cc2c(C#N)c(SCCc3nn[n-]n3)nc(N3CCOCC3)c2CO1
<SCAFFOLD>
[MASK]
<ANSWER>
c1c(SCCc2nn[n-]n2)nc(N2CCOCC2)c2c1CCOC2
|
<SMILES>
CC(C)(CC(C1CC1)C1CCC=CO1)S(N)=O
<BRICS>
[MASK]
<ANSWER>
[8*]C([8*])CC(C)(C)S(N)=O [15*]C1CC1 [13*]C1CCC=CO1
|
<SMILES>
CN(C1CC[NH2+]CC1)S(=O)(=O)c1ccc(F)c(Cl)c1
<RANDOM_SMILES>
c1(F)c(Cl)cc(cc1)S(=O)(=O)N(C1CC[NH2+]CC1)C [NH2+]1CCC(N(C)S(c2ccc(F)c(c2)Cl)(=O)=O)CC1 Fc1c(Cl)cc(cc1)S(=O)(N(C1CC[NH2+]CC1)C)=O
<SELFIES>
[C][N][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C... |
<SMILES>
CCC=C(c1ccc(O)cc1)c1ccc(OCC[NH2+]C)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
C=C(c1ccccc1)c1ccccc1
|
<SMILES>
C[NH+]=C(NCCOC)NCC1([NH+](C)C)CCOCC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCOCC1
|
<SMILES>
Cc1ccc2c3cccc4ccc5cc6ccccc6c(c2c1)c5c43
<RANDOM_SMILES>
c12c(cc(C)cc1)c1c3c(cc4ccccc14)ccc1c3c2ccc1 c12c3c4c5c(ccc(C)c5)c2cccc1ccc3cc1c4cccc1 c1c2ccccc2c2c3c(ccc(c3)C)c3c4c2c1ccc4ccc3
<SELFIES>
[C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch1][=Branch2][C][R... |
<SMILES>
CC1CCCCCCN(C(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCCCNCCCC1
|
<SMILES>
C[NH+]1COCC2C3CCC(C3)C21
<BRICS>
[MASK]
<ANSWER>
C[NH+]1COCC2C3CCC(C3)C21
|
<SMILES>
Cn1nnc2ccc(CN[O-])cc21
<BRICS>
[MASK]
<ANSWER>
[8*]CN[O-] [16*]c1ccc2nnn(C)c2c1
|
<CANONICAL>
CNc1ncc2c(n1)-c1ccccc1C1(CC[NH+](Cc3ccc(OC)c(OC)c3)CC1)C2
<RANDOMIZED>
CNc1ncc2c(-c3c(C4(CC[NH+](CC4)Cc4ccc(OC)c(OC)c4)C2)cccc3)n1
|
<SMILES>
C[Si](C)(Cl)N[Si](C)(C)Cl
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
COC(C)CCC(=O)Nc1ccc(Br)cc1C#N
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [16*]c1ccc(Br)cc1C#N [3*]OC [1*]C(=O)CCC([4*])C
|
<SMILES>
CCNc1nnc(CC([NH3+])CC(C)(C)C)n1CC
<RANDOM_SMILES>
C(C)(CC([NH3+])Cc1n(c(NCC)nn1)CC)(C)C n1(c(nnc1CC(CC(C)(C)C)[NH3+])NCC)CC c1(CC(CC(C)(C)C)[NH3+])n(CC)c(NCC)nn1
<SELFIES>
[C][C][N][C][=N][N][=C][Branch1][#C][C][C][Branch1][C][NH3+1][C][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][=N][C][C]
<BRICS>
[4*]CC... |
<SMILES>
Cc1cc(C)c(-c2ccc(C(c3ccc(-c4c(C)cc(C)cc4C)cc3)C3CCC[NH2+]3)cc2)c(C)c1
<RANDOM_SMILES>
c1(-c2c(cc(C)cc2C)C)ccc(cc1)C(C1CCC[NH2+]1)c1ccc(cc1)-c1c(C)cc(C)cc1C c1(c(cc(C)cc1C)C)-c1ccc(cc1)C(C1CCC[NH2+]1)c1ccc(cc1)-c1c(C)cc(C)cc1C C1(C(c2ccc(-c3c(cc(cc3C)C)C)cc2)c2ccc(-c3c(cc(cc3C)C)C)cc2)[NH2+]CCC1
<SELFIES>
[C... |
<SMILES>
CNC(=O)c1ccc(C)c(NC(=O)C(C)[NH+]2CCC(C(=O)NCC(=O)Nc3c(C)cccc3C(=O)Nc3ccccc3)CC2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH+]1CCC(C(=O)NCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)CC1)Nc1ccccc1
|
<SMILES>
CCCCC(=C(c1ccccc1)c1ccccc1)C(C)O
<RANDOM_SMILES>
c1c(C(=C(C(C)O)CCCC)c2ccccc2)cccc1 C(CCC(=C(c1ccccc1)c1ccccc1)C(C)O)C c1cc(C(=C(C(O)C)CCCC)c2ccccc2)ccc1
<SELFIES>
[C][C][C][C][C][=Branch2][Ring1][Ring2][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Br... |
<SMILES>
C=CCOc1cccc(C2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1c2ccccc2N(Cc2ccccc2)C(c2ccccc2)N1Cc1ccccc1
|
<SMILES>
COc1cccc(Nc2nnc(Nc3ccc4ncsc4c3)c3ccccc23)c1
<RANDOM_SMILES>
s1c2c(nc1)ccc(Nc1c3c(c(Nc4cccc(c4)OC)nn1)cccc3)c2 c1c2ncsc2cc(Nc2nnc(c3c2cccc3)Nc2cc(ccc2)OC)c1 c1c(cc(Nc2nnc(c3ccccc32)Nc2cc3c(cc2)ncs3)cc1)OC
<SELFIES>
[C][O][C][=C][C][=C][C][Branch2][Ring1][P][N][C][=N][N][=C][Branch1][#C][N][C][=C][C][=C][N][=... |
<CANONICAL>
Cc1ccc(NC(=O)C2CCC[NH+]2C(C)C)nc1
<RANDOMIZED>
c1(NC(C2CCC[NH+]2C(C)C)=O)ccc(cn1)C
|
<CANONICAL>
COc1cc(N(C)Cc2ncc(C)c(OC)c2C)ncn1
<RANDOMIZED>
c1(c(OC)c(c(CN(C)c2cc(ncn2)OC)nc1)C)C
|
<CANONICAL>
Nc1cc2nc(C(=O)NC3CCc4cc(-c5nn[n-]n5)ccc43)cc(C(=O)NCc3ccc(F)c(Nc4c(N)c(=O)c4=O)c3)n2n1
<RANDOMIZED>
n1c2cc(nn2c(cc1C(NC1c2ccc(-c3n[n-]nn3)cc2CC1)=O)C(=O)NCc1cc(Nc2c(N)c(c2=O)=O)c(F)cc1)N
|
<SMILES>
Cc1cc(NS(=O)(=O)c2cccc(N)c2)n(C)n1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [12*]S(=O)(=O)c1cccc(N)c1 [14*]c1cc(C)nn1C
|
<CANONICAL>
O=[N+]([O-])c1cc(Cl)nc(N(CCO)CC(F)F)c1
<RANDOMIZED>
n1c(cc(cc1N(CC(F)F)CCO)[N+]([O-])=O)Cl
|
<SMILES>
CC(c1ccccc1)N1CC(C(=O)OCC(=O)NCc2ccc(N(C)C)cc2)CC1=O
<RANDOM_SMILES>
c1cccc(C(C)N2CC(C(=O)OCC(NCc3ccc(cc3)N(C)C)=O)CC2=O)c1 CN(C)c1ccc(cc1)CNC(=O)COC(C1CN(C(C1)=O)C(c1ccccc1)C)=O C(c1ccc(cc1)N(C)C)NC(=O)COC(C1CN(C(c2ccccc2)C)C(C1)=O)=O
<SELFIES>
[C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1... |
<SMILES>
COCCNC(=NCC1(C)CC1)N[NH3+]
<RANDOM_SMILES>
C(N=C(N[NH3+])NCCOC)C1(CC1)C C(OC)CNC(N[NH3+])=NCC1(C)CC1 C(NCCOC)(=NCC1(C)CC1)N[NH3+]
<SELFIES>
[C][O][C][C][N][C][=Branch1][O][=N][C][C][Branch1][C][C][C][C][Ring1][Ring2][N][NH3+1]
<BRICS>
[5*]NC(=NC[8*])N[NH3+] [4*]CC[4*] [15*]C1(C)CC1 [3*]OC
<SCAFFOLD>
C1CC1... |
<SMILES>
CCN(CC)C(=O)c1ccc(C)c(NC(=O)C[NH+]2CCC(C(=O)NCCC(=O)Nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCNC(=O)C1CC[NH+](CC(=O)Nc2ccccc2)CC1)Nc1ccc(NC(=O)c2ccccc2)cc1
|
<SMILES>
CCC1CN(C(C)c2ccncc2)C(C)C[NH2+]1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccncc1 [4*]C([8*])C [5*]N1CC([13*])[NH2+]CC1C [8*]CC
|
<CANONICAL>
CCOC(=O)C=C(CCCOCc1ccc(OC)cc1)C(=CC(O)CC1C2OC(C)(CI)C1CC=C2C)CCCO[Si](C(C)C)(C(C)C)C(C)C
<RANDOMIZED>
O(CC)C(C=C(CCCOCc1ccc(cc1)OC)C(CCCO[Si](C(C)C)(C(C)C)C(C)C)=CC(O)CC1C2C(C)=CCC1C(C)(O2)CI)=O
|
<SMILES>
O=S(=O)(NCC1CC[NH2+]CC1)c1c(F)cccc1F
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(NCC1CC[NH2+]CC1)c1ccccc1
|
<SMILES>
CCNC(=[NH+]CCCF)N1CCN(c2ncc(Br)c(OC)n2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cnc(N2CCNCC2)nc1
|
<SMILES>
Cc1ccccc1C(=O)Nc1ccc(Cl)c(NC(=O)C(NC(=O)C2CC[NH+](CC(=O)Nc3ccc(Cl)c(C(=O)NC(C)C)c3)CC2)C(C)C)c1
<RANDOM_SMILES>
c1ccc(C(Nc2cc(c(Cl)cc2)NC(C(NC(=O)C2CC[NH+](CC2)CC(=O)Nc2ccc(c(c2)C(NC(C)C)=O)Cl)C(C)C)=O)=O)c(c1)C c1cc(NC(=O)C[NH+]2CCC(C(=O)NC(C(C)C)C(=O)Nc3c(Cl)ccc(NC(=O)c4ccccc4C)c3)CC2)cc(c1Cl)C(=O)NC(C)C C... |
<SMILES>
CC[NH2+]C(Cc1ccc2ccccc2n1)C1CCCCO1
<BRICS>
[MASK]
<ANSWER>
[4*]CC [14*]c1ccc2ccccc2n1 [4*]C([8*])C[8*] [5*][NH2+][5*] [13*]C1CCCCO1
|
<SMILES>
NC(=O)C(CSSc1ncccc1[N+](=O)[O-])NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C([NH3+])CCC[NH+]=C(N)N
<RANDOM_SMILES>
C(N)(=[NH+]CCCC(NC(=O)C(NC(C(CCC[NH+]=C(N)N)[NH3+])=O)CCC[NH+]=C(N)N)C(=O)NC(C(=O)N)CSSc1ncccc1[N+]([O-])=O)N S(SCC(C(N)=O)NC(C(CCC[NH+]=C(N)N)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCC[NH+]=C(... |
<SMILES>
COCC1C[NH+](C2CN(C(=O)c3cc(C(C)(C)C)[nH]n3)C2)C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1cc[nH]n1)N1CC([NH+]2CCC2)C1
|
<SMILES>
COC1(C)CCCCC1[Se]C1C(=NO)C2(C)CCC1C2(C)C
<RANDOM_SMILES>
[Se](C1CCCCC1(OC)C)C1C2C(C)(C(C)(C1=NO)CC2)C C1(C(OC)(C)CCCC1)[Se]C1C2C(C(C1=NO)(C)CC2)(C)C C1C(C(OC)(CCC1)C)[Se]C1C2C(C(C1=NO)(C)CC2)(C)C
<SELFIES>
[C][O][C][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1][Se][C][C][=Branch1][Ring1][=N][O][C][Branch1]... |
<CANONICAL>
CC[NH+](CC)Cc1ccc(C(=O)NCC(O)(CC)CC)o1
<RANDOMIZED>
CCC(O)(CNC(c1oc(C[NH+](CC)CC)cc1)=O)CC
|
<SMILES>
C1=CC2=CC(=C1)C2c1ccccc1
<BRICS>
[MASK]
<ANSWER>
c1ccc(C2c3cccc2c3)cc1
|
<SMILES>
Cc1c(O)cccc1C(=O)NC1CCC(C)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1CCCCC1)c1ccccc1
|
<SMILES>
Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)NC1CCC(NC(=O)c2c(C)c(-c3ccc(Cl)cc3)nc3ccccc23)CC1
<RANDOM_SMILES>
c1c(Cl)ccc(-c2nc3ccccc3c(C(=O)NC3CCC(NC(c4c(C)c(nc5ccccc45)-c4ccc(cc4)Cl)=O)CC3)c2C)c1 c1(C(=O)NC2CCC(NC(=O)c3c(C)c(-c4ccc(Cl)cc4)nc4c3cccc4)CC2)c2c(nc(-c3ccc(cc3)Cl)c1C)cccc2 N(C(=O)c1c(C)c(nc2ccccc12)-c1ccc... |
<SMILES>
CNc1cccc(C(=O)NCCC(C)(C)C)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
CCc1noc(C)c1C(=O)N(C)CC1(O)CCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCC1CCCC1)c1cnoc1
|
<SMILES>
COc1cn(-c2ccccc2)nc1C(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)c1ccn(-c2ccccc2)n1
|
<CANONICAL>
CCCC(O)(CCC)CNC(=O)c1ccccc1-c1ccccc1C(=O)[O-]
<RANDOMIZED>
C([O-])(c1ccccc1-c1c(cccc1)C(NCC(CCC)(CCC)O)=O)=O
|
<SMILES>
[NH3+]C1(C(=O)NC2CCCC2n2ccnc2)CCOCC1
<RANDOM_SMILES>
c1cncn1C1C(CCC1)NC(C1([NH3+])CCOCC1)=O C1C(C(=O)NC2C(CCC2)n2ccnc2)(CCOC1)[NH3+] c1cn(C2C(CCC2)NC(=O)C2(CCOCC2)[NH3+])cn1
<SELFIES>
[NH3+1][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][C][=C][N][=C][Ring1][Branch1][C][... |
<SMILES>
O=C(NCC1CCOC1c1ccccc1)c1ccncc1Cl
<RANDOM_SMILES>
Clc1c(ccnc1)C(=O)NCC1CCOC1c1ccccc1 C1C(CNC(c2ccncc2Cl)=O)C(c2ccccc2)OC1 O1CCC(CNC(c2ccncc2Cl)=O)C1c1ccccc1
<SELFIES>
[O][=C][Branch2][Ring1][C][N][C][C][C][C][O][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl... |
<SMILES>
COc1ccc(COCc2nnc3n2-c2ccc(Cl)cc2N(c2ccccc2)C(=O)C3)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1Cc2nnc(COCc3ccccc3)n2-c2ccccc2N1c1ccccc1
|
<SMILES>
Cc1cccc(CS(=O)(=O)N(CC2CCCO2)c2ccccc2)c1
<RANDOM_SMILES>
C1COC(C1)CN(S(Cc1cccc(C)c1)(=O)=O)c1ccccc1 C1OC(CN(c2ccccc2)S(=O)(Cc2cccc(C)c2)=O)CC1 Cc1cccc(CS(=O)(=O)N(CC2CCCO2)c2ccccc2)c1
<SELFIES>
[C][C][=C][C][=C][C][Branch2][Ring1][N][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][... |
<CANONICAL>
CCC(C)N(C)CC[NH2+]CC(=O)OC(C)C
<RANDOMIZED>
O(C(=O)C[NH2+]CCN(C)C(C)CC)C(C)C
|
<SMILES>
CC1CCCCCC1[NH+]1C2CCCC1CC(=O)C2
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]1C2CCCC1CC(=O)C2 [15*]C1CCCCCC1C
|
<SMILES>
CCOC(=O)C(C(=O)OCC)c1c(F)c(F)c(F)c(F)c1F
<BRICS>
[MASK]
<ANSWER>
[4*]CC [3*]O[3*] [1*]C(=O)C([8*])C([1*])=O [16*]c1c(F)c(F)c(F)c(F)c1F
|
<CANONICAL>
CC1CCC(OCCC2CCCC2O)CC1
<RANDOMIZED>
C1C(C)CCC(OCCC2C(O)CCC2)C1
|
<CANONICAL>
COc1cc(C)cc(C(=O)NCC2CC3CCC(C2)[NH+]3CC(=O)NC(C)(C)C)c1
<RANDOMIZED>
N(C(c1cc(OC)cc(C)c1)=O)CC1CC2[NH+](CC(NC(C)(C)C)=O)C(CC2)C1
|
<CANONICAL>
CC(=CC(=O)N(C)C(C)c1cc2ccccc2o1)c1ccc(F)cc1
<RANDOMIZED>
c1(C(=CC(N(C)C(C)c2cc3ccccc3o2)=O)C)ccc(cc1)F
|
<CANONICAL>
COc1ccc(OC)c(NC(=O)c2cc(-c3cccs3)nc3c(C)c(Cl)ccc23)c1
<RANDOMIZED>
c1c(OC)ccc(c1NC(=O)c1c2ccc(Cl)c(C)c2nc(c1)-c1sccc1)OC
|
<SMILES>
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
|
<SMILES>
CCC(CSC)NC(C)=O
<RANDOM_SMILES>
C(CSC)(NC(=O)C)CC S(CC(NC(C)=O)CC)C C(C(NC(C)=O)CC)SC
<SELFIES>
[C][C][C][Branch1][Ring2][C][S][C][N][C][Branch1][C][C][=O]
<BRICS>
[11*]SC [5*]N[5*] [1*]C(C)=O [4*]CC([4*])CC
<SCAFFOLD>
<TAGS>
|
<SMILES>
[NH3+]C(CCCCB(O)O)(CCC[NH2+]CC(=O)[O-])C(=O)[O-]
<RANDOM_SMILES>
B(O)(CCCCC(CCC[NH2+]CC([O-])=O)([NH3+])C(=O)[O-])O C(CCCB(O)O)C(CCC[NH2+]CC(=O)[O-])([NH3+])C(=O)[O-] [NH2+](CCCC([NH3+])(CCCCB(O)O)C([O-])=O)CC([O-])=O
<SELFIES>
[NH3+1][C][Branch1][#Branch2][C][C][C][C][B][Branch1][C][O][O][Branch1][O][C][C]... |
<SMILES>
CCCCNC(=O)c1ccc(C[NH2+]Cc2cn(C)nc2-c2ccncc2)cc1
<RANDOM_SMILES>
[NH2+](Cc1c(nn(c1)C)-c1ccncc1)Cc1ccc(C(NCCCC)=O)cc1 c1(C(=O)NCCCC)ccc(C[NH2+]Cc2cn(nc2-c2ccncc2)C)cc1 [NH2+](Cc1c(nn(C)c1)-c1ccncc1)Cc1ccc(cc1)C(=O)NCCCC
<SELFIES>
[C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N... |
<SMILES>
CCc1nc2n(n1)CC(Nc1cc(C)nc(C(C)C)n1)CC2
<RANDOM_SMILES>
C(c1nc2n(CC(CC2)Nc2nc(C(C)C)nc(C)c2)n1)C C1Cc2n(nc(CC)n2)CC1Nc1nc(nc(C)c1)C(C)C C(C)(c1nc(cc(n1)C)NC1Cn2nc(nc2CC1)CC)C
<SELFIES>
[C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][C][C][=N][C][Bran... |
<SMILES>
CC(C)(C)C(=O)NCC(=O)NOCC(=O)[O-]
<RANDOM_SMILES>
[O-]C(CONC(=O)CNC(C(C)(C)C)=O)=O C(NOCC([O-])=O)(CNC(=O)C(C)(C)C)=O C(C([O-])=O)ONC(=O)CNC(C(C)(C)C)=O
<SELFIES>
[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][O][C][C][=Branch1][C][=O][O-1]
<BRICS>
[1*]C(=O)C(C)(C)C [4... |
<SMILES>
COC(=O)COc1c(C)cc(C[NH2+]Cc2cccnc2-n2cccn2)cc1C
<BRICS>
[MASK]
<ANSWER>
[9*]n1cccn1 [3*]O[3*] [4*]C[8*] [14*]c1ncccc1[16*] [5*][NH2+][5*] [16*]c1cc(C)c([16*])c(C)c1 [3*]OC [1*]C(=O)C[4*]
|
<CANONICAL>
CNc1cc(C(=O)N2CCOC3CCCCC32)cc(C)n1
<RANDOMIZED>
O1CCN(C2C1CCCC2)C(c1cc(nc(NC)c1)C)=O
|
<SMILES>
CC1CCN(C2(F)CN(C=O)C2)C(c2[nH+]cc3cnc4[nH]ccc4n23)C1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc2c(ncc3c[nH+]c(C4CCCCN4C4CNC4)n32)[nH]1
|
<CANONICAL>
COc1ccc(-c2cc(COC(=O)c3ccc(CO)cc3)on2)cc1
<RANDOMIZED>
c1c(C(=O)OCc2onc(-c3ccc(OC)cc3)c2)ccc(CO)c1
|
<CANONICAL>
[NH3+]C1CN(C(=O)CNC(=O)CC2CCCCC2)CC1c1ccccc1
<RANDOMIZED>
c1ccc(cc1)C1CN(C(CNC(CC2CCCCC2)=O)=O)CC1[NH3+]
|
<SMILES>
CC(C)C1=CC(c2cc(C(C)C)cc(C(C)C)c2)=CC(C(C)C)C1(N)[NH3+]
<RANDOM_SMILES>
C(C)(C1C(C(C(C)C)=CC(c2cc(cc(c2)C(C)C)C(C)C)=C1)([NH3+])N)C c1(cc(C2=CC(C(C(=C2)C(C)C)(N)[NH3+])C(C)C)cc(C(C)C)c1)C(C)C CC(C)c1cc(C2C=C(C([NH3+])(N)C(C(C)C)C=2)C(C)C)cc(c1)C(C)C
<SELFIES>
[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][... |
<CANONICAL>
Cc1ccccc1C[NH+](C)C(C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
<RANDOMIZED>
c1(ccc(-c2nnc(o2)C(C)[NH+](Cc2ccccc2C)C)cc1)[N+]([O-])=O
|
<SMILES>
COc1ccccc1N1CCN(C(=O)C2C[NH+]3CCC2CC3Cn2cc(-c3ccccn3)nn2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C1C[NH+]2CCC1CC2Cn1cc(-c2ccccn2)nn1)N1CCN(c2ccccc2)CC1
|
<SMILES>
CC[NH+](CC)CC(C)NC(=O)NC1CCCCC1C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCCCC1
|
<CANONICAL>
CC(C)CC(=O)Oc1cn(Cc2cccs2)c2nc(CC(C)C)n3c4ccccc4nc3c12
<RANDOMIZED>
CC(C)Cc1nc2n(Cc3sccc3)cc(OC(CC(C)C)=O)c2c2nc3ccccc3n21
|
<SMILES>
CC(Oc1ccccc1Cl)C(=O)NC1COC1
<RANDOM_SMILES>
O(C(C)C(NC1COC1)=O)c1c(Cl)cccc1 C1(NC(=O)C(C)Oc2c(Cl)cccc2)COC1 O(C(C(NC1COC1)=O)C)c1ccccc1Cl
<SELFIES>
[C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][C][O][C][Ring1][Ring2]
<BRICS>
[1*]C(=O)C([4*])C [3*]O[3*] [5*]N[5*] ... |
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