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<SMILES>
CC(=O)C12CCC3C(CCC4CC(C)CCC43C)C1CCC2C=O
<RANDOM_SMILES>
CC1CCC2(C)C3CCC4(C(CCC4C=O)C3CCC2C1)C(C)=O CC(C12C(C3CCC4CC(C)CCC4(C3CC1)C)CCC2C=O)=O C1(C)CC2C(CC1)(C1C(CC2)C2C(C(C)=O)(CC1)C(C=O)CC2)C
<SELFIES>
[C][C][=Branch1][C][=O][C][C][C][C][C][Branch1][P][C][C][C][C][C][Branch1][C][C][C][C][C][Ring1][#Branch... |
<SMILES>
O=C(c1ccc(Cl)c(I)c1)N1CC[NH2+]CC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(Cl)c(I)c1 [1*]C([6*])=O [5*]N1CC[NH2+]CC1
|
<CANONICAL>
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)c2cccc(Cl)c2C)cc1
<RANDOMIZED>
O=S(c1ccc(cc1)C)(N(CC(=O)Nc1ccc(cc1)OCc1ccccc1)c1c(c(Cl)ccc1)C)=O
|
<SMILES>
CCOC(Cc1ccc(OCCN(CC(C)C)C(=O)Nc2ccc(OC)cc2)cc1)C(=O)[O-]
<RANDOM_SMILES>
c1(ccc(cc1)OCCN(C(=O)Nc1ccc(cc1)OC)CC(C)C)CC(OCC)C(=O)[O-] c1cc(NC(=O)N(CC(C)C)CCOc2ccc(CC(C([O-])=O)OCC)cc2)ccc1OC O=C([O-])C(Cc1ccc(cc1)OCCN(C(=O)Nc1ccc(cc1)OC)CC(C)C)OCC
<SELFIES>
[C][C][O][C][Branch2][Ring2][O][C][C][=C][C][=C][Bra... |
<SMILES>
COC(=O)NN=CC1CCCSC1
<RANDOM_SMILES>
O(C)C(NN=CC1CSCCC1)=O C(=O)(NN=CC1CCCSC1)OC N(C(=O)OC)N=CC1CCCSC1
<SELFIES>
[C][O][C][=Branch1][C][=O][N][N][=C][C][C][C][C][S][C][Ring1][=Branch1]
<BRICS>
[1*]C(=O)NN=CC1CCCSC1 [3*]OC
<SCAFFOLD>
C1CCSCC1
<TAGS>
ring
|
<SMILES>
Cc1cccn2cc(CSc3nnc(Nc4ccc(C(C)C)cc4)s3)[nH+]c12
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Nc2nnc(SCc3cn4ccccc4[nH+]3)s2)cc1
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<SMILES>
CCCCOc1ccc2oc(C3(F)C=CC(C=O)C=C3)cc2c1
<SCAFFOLD>
[MASK]
<ANSWER>
C1=CC(c2cc3ccccc3o2)C=CC1
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<SMILES>
CCOc1ccc(Nc2ccc(C#N)cc2N)cc1F
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Nc2ccccc2)cc1
|
<CANONICAL>
COc1cc(F)ccc1Oc1ccc(F)cc1C(=O)Nc1cccc(S(N)(=O)=O)c1
<RANDOMIZED>
C(=O)(c1c(Oc2c(cc(F)cc2)OC)ccc(c1)F)Nc1cc(ccc1)S(=O)(N)=O
|
<SMILES>
O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCN(c2ccc(N3CCCCC3)nn2)CC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 [5*]N1CCN([5*])CC1 [14*]c1ccc([14*])nn1 [1*]C([6*])=O [5*]N1CCCCC1
|
<SMILES>
CN=C(C=C(Nc1ccc(NC(=O)c2cccc(N3CCN(C(C)=O)CC3)c2)nc1)C(F)(F)F)c1cccnc1
<RANDOM_SMILES>
c1(ccc(nc1)NC(c1cccc(N2CCN(CC2)C(=O)C)c1)=O)NC(C(F)(F)F)=CC(=NC)c1cnccc1 c1ccncc1C(C=C(C(F)(F)F)Nc1ccc(NC(c2cc(N3CCN(CC3)C(C)=O)ccc2)=O)nc1)=NC C(Nc1ccc(NC(=O)c2cc(N3CCN(CC3)C(C)=O)ccc2)nc1)(C(F)(F)F)=CC(c1cnccc1)=NC
<SEL... |
<SMILES>
Clc1ccc(Br)c(C[NH2+]Cc2cccnn2)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc(Cl)ccc1Br [14*]c1cccnn1 [4*]C[8*] [5*][NH2+][5*]
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<SMILES>
CC(C)NC(=O)C1CCN(c2nc3cc(Cl)ccc3s2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2sc(N3CCCCC3)nc2c1
|
<CANONICAL>
CNC(c1cc[nH]c1)C([NH2+]C)C(=O)[O-]
<RANDOMIZED>
c1(cc[nH]c1)C(C([NH2+]C)C(=O)[O-])NC
|
<SMILES>
CC[NH+](CC1(CBr)CCCCCC1)C(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCCCCC1
|
<SMILES>
CCC1C[NH2+]CCC1c1ccccc1COC
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [15*]C1CC[NH2+]CC1[15*] [4*]C[8*] [8*]CC [3*]OC
|
<SMILES>
CC(C)OCCCCNC(=O)C1CNc2ccccc2O1
<RANDOM_SMILES>
c1cc2c(cc1)NCC(C(NCCCCOC(C)C)=O)O2 c1cccc2OC(C(=O)NCCCCOC(C)C)CNc21 N1CC(Oc2ccccc21)C(NCCCCOC(C)C)=O
<SELFIES>
[C][C][Branch1][C][C][O][C][C][C][C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2]
<BRICS>
[3*]O[3*] [4*]... |
<SMILES>
NC(=O)CCC1CCCN(C(=O)c2occc2COc2ccccc2)C1
<RANDOM_SMILES>
C(C(N)=O)CC1CN(CCC1)C(c1occc1COc1ccccc1)=O c1ccccc1OCc1c(C(=O)N2CC(CCC(=O)N)CCC2)occ1 O(Cc1c(C(N2CC(CCC2)CCC(=O)N)=O)occ1)c1ccccc1
<SELFIES>
[N][C][=Branch1][C][=O][C][C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=Ri... |
<SMILES>
N#CC1=C([NH3+])NC(S)=C(C#N)C12CC[NH+](Cc1ccccc1)CC2
<SCAFFOLD>
[MASK]
<ANSWER>
C1=CC2(C=CN1)CC[NH+](Cc1ccccc1)CC2
|
<CANONICAL>
CN(CCCCc1ccccc1)C(=O)Cc1cn(C)c2ccccc12
<RANDOMIZED>
O=C(Cc1c2ccccc2n(c1)C)N(C)CCCCc1ccccc1
|
<SMILES>
COc1ccc(-c2nc(CC[NH3+])oc2C)c(OC)c1
<RANDOM_SMILES>
o1c(C)c(-c2c(OC)cc(OC)cc2)nc1CC[NH3+] c1(C)c(nc(o1)CC[NH3+])-c1ccc(cc1OC)OC c1cc(c(cc1OC)OC)-c1nc(oc1C)CC[NH3+]
<SELFIES>
[C][O][C][=C][C][=C][Branch1][=C][C][N][=C][Branch1][Ring2][C][C][NH3+1][O][C][=Ring1][Branch2][C][C][Branch1][Ring1][O][C][=C][Ring1]... |
<CANONICAL>
NC(=O)C([NH3+])CSc1nc(N)cc(N)n1
<RANDOMIZED>
c1(nc(nc(c1)N)SCC(C(=O)N)[NH3+])N
|
<SMILES>
COc1ccc(OC2CCCN(C(=O)COc3ccc(-c4ccccc4)cc3)C2)nn1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COc1ccc(-c2ccccc2)cc1)N1CCCC(Oc2cccnn2)C1
|
<CANONICAL>
CCCS(=O)Cc1ccc(C(=O)[O-])s1
<RANDOMIZED>
c1cc(CS(=O)CCC)sc1C([O-])=O
|
<CANONICAL>
CCN(CC(C)C(N)=S)c1nccn2cnnc12
<RANDOMIZED>
c12n(ccnc2N(CC)CC(C)C(N)=S)cnn1
|
<CANONICAL>
CNC(=S)NNC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc12
<RANDOMIZED>
c1ccc2c(nc(cc2C(=O)NNC(NC)=S)-c2ccc(c(C)c2)C)c1
|
<SMILES>
CCCCCC(Cl)C(Cl)CC=CCCCCCCCC(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
CCOC(=O)c1ccc(N2CCN(C(=O)C(NC(=O)c3ccccc3C)C(C)C)CC2)nc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCC(=O)N1CCN(c2ccccn2)CC1)c1ccccc1
|
<SMILES>
CCCCOc1cccc(C(=O)NCCCCN(CCCNC(=O)c2cccc(OCCCC)c2OCCCC)C(=O)CCC(=O)NC(CCCN(O)C(=O)CCC(=O)[O-])C(=O)[O-])c1OCCCC
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCCCNCCCNC(=O)c1ccccc1)c1ccccc1
|
<SMILES>
CC(=O)c1cccc(C(O)=C(O)c2cccc(C(C)=O)n2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
C(=Cc1ccccn1)c1ccccn1
|
<SMILES>
Cc1cc(N)ccc1N(Cc1cnn(C)c1)C(=O)c1ccc(CNCl)c(F)c1
<RANDOM_SMILES>
c1c(C)c(ccc1N)N(Cc1cnn(c1)C)C(=O)c1ccc(c(F)c1)CNCl c1cc(cc(c1N(C(=O)c1cc(F)c(cc1)CNCl)Cc1cnn(c1)C)C)N c1c(c(C)cc(N)c1)N(C(=O)c1ccc(CNCl)c(c1)F)Cc1cn(C)nc1
<SELFIES>
[C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][Branch1][N][C][C][... |
<SMILES>
CC([NH3+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CC(N)=O)C(=O)[O-])C(C)C
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C(C)C [5*]N[5*] [1*]C(=O)C(C)[NH3+] [1*]C(=O)C([4*])CCCC[NH3+] [4*]C(CC(N)=O)C(=O)[O-]
|
<SMILES>
Cc1ccc(N)cc1NS(=O)(=O)CCc1ccncc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccncc1 [5*]N[5*] [16*]c1cc(N)ccc1C [8*]CCS([12*])(=O)=O
|
<CANONICAL>
CCCCC(C)(O)Cc1ccc(Cl)cc1
<RANDOMIZED>
Clc1ccc(cc1)CC(O)(CCCC)C
|
<SMILES>
CCCC(=O)C1=C(O)C(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(C)o1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc2nc[nH]c2c1 [10*]N1C(=O)C(O)=C(C(=O)CCC)C1[13*] [14*]c1ccc(C)o1
|
<CANONICAL>
CN1CC[NH+](CC(=O)c2cccn2C)CC1(C)C
<RANDOMIZED>
N1(C)CC[NH+](CC1(C)C)CC(c1n(C)ccc1)=O
|
<SMILES>
CCCOc1cccc(C2C(c3cccc(OC)c3)=C(O)C(=O)N2c2ccc(C(=O)OCCOC)cc2)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [3*]O[3*] [16*]c1cccc([16*])c1 [10*]N1C(=O)C(O)=C(c2cccc([16*])c2)C1[13*] [4*]CC[4*] [4*]CCC [1*]C([6*])=O [3*]OC
|
<SMILES>
CCOc1ccc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(C)c5ccccc5)cc4)CC3)sc2c1
<RANDOM_SMILES>
O=C(N1CCN(CC1)c1nc2ccc(OCC)cc2s1)c1ccc(cc1)S(N(C)c1ccccc1)(=O)=O n1c(N2CCN(CC2)C(=O)c2ccc(cc2)S(=O)(=O)N(c2ccccc2)C)sc2c1ccc(c2)OCC c1(ccc2nc(N3CCN(C(=O)c4ccc(S(N(C)c5ccccc5)(=O)=O)cc4)CC3)sc2c1)OCC
<SELFIES>
[C][C][O][C][=C][C... |
<CANONICAL>
COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1cccc(Cl)c1
<RANDOMIZED>
O=C(C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1cccc(Cl)c1)OC
|
<SMILES>
C=CCC([NH3+])c1nc(CCCOC)no1
<BRICS>
[MASK]
<ANSWER>
[4*]CCC[8*] [14*]c1noc([14*])n1 [8*]C([NH3+])CC=C [3*]OC
|
<SMILES>
CCCC#CC(O)CCC1CCC(O)C1CCCCOCC(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCCC1
|
<CANONICAL>
O=C([O-])C=CC1=CCC(=O)CC1
<RANDOMIZED>
C(C1CCC(=O)CC=1)=CC([O-])=O
|
<CANONICAL>
C[NH+](C)CCCCNC(=O)C1(c2ccccc2F)CC1
<RANDOMIZED>
c1c(F)c(C2(CC2)C(=O)NCCCC[NH+](C)C)ccc1
|
<SMILES>
O=C1c2ccccc2C(=O)N1C(C(=[Zn])C=Cc1cc2nc3nc(nc4[nH]c(nc5nc(nc1[nH]2)-c1ccccc1-5)c1ccccc41)-c1ccccc1-3)N1C(=O)c2ccccc2C1=O
<RANDOM_SMILES>
N1(C(N2C(=O)c3c(C2=O)cccc3)[C](=[Zn])C=Cc2c3[nH]c(c2)nc2nc(-c4ccccc-24)nc2c4ccccc4c(nc4-c5c(-c(n4)n3)cccc5)[nH]2)C(c2ccccc2C1=O)=O O=C1c2ccccc2C(=O)N1C(N1C(=O)c2c(C1=O)cccc... |
<CANONICAL>
O=C(Nc1nc2c(s1)CN(C(=O)Cn1cnc3ccccc31)CC2)c1ccsc1
<RANDOMIZED>
c1cc2c(ncn2CC(N2CCc3nc(NC(c4ccsc4)=O)sc3C2)=O)cc1
|
<SMILES>
CC(C)C1C(=O)NC(=O)N(C2COc3ccccc32)C1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CC(=O)N(C2COc3ccccc32)C(=O)N1
|
<CANONICAL>
CC(C)CCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2C)nc2ccccc2c1=O
<RANDOMIZED>
CC(C)(c1cc(NC(=O)CSc2n(c(c3c(n2)cccc3)=O)CCC(C)C)n(n1)C)C
|
<SMILES>
NOCCOc1ccc(S(=O)(=O)NC2CC2)cc1
<RANDOM_SMILES>
O(N)CCOc1ccc(S(=O)(=O)NC2CC2)cc1 NOCCOc1ccc(cc1)S(NC1CC1)(=O)=O O=S(NC1CC1)(=O)c1ccc(OCCON)cc1
<SELFIES>
[N][O][C][C][O][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N]
<BRICS>
[15*]C1CC1 [12*]S(=O)(=... |
<CANONICAL>
COc1ccc(-c2ccc3[nH+]cc(-c4cnc(N)c(C(F)(F)F)c4)n3n2)cc1F
<RANDOMIZED>
c1(cc(-c2n3c(ccc(-c4ccc(OC)c(F)c4)n3)[nH+]c2)cnc1N)C(F)(F)F
|
<SMILES>
CCCNC(=O)CN(C)C(=O)c1csc(C#CC[NH3+])c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccsc1
|
<SMILES>
CC12CCC(C1)C(C)(C)C2Nc1cnnc2ccccc12
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c(NC3CC4CCC3C4)cnnc2c1
|
<SMILES>
Cc1cc(Br)c(C([NH3+])C2CC2)cc1Cl
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc(Cl)c(C)cc1Br [8*]C([8*])[NH3+] [15*]C1CC1
|
<SMILES>
O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCCCn1nc2ccccn2c1=O
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc2sc3c(c2c(=O)[nH]1)CCC3 [11*]S[11*] [4*]CCC[8*] [9*]n1nc2ccccn2c1=O [5*]N[5*] [4*]C[8*] [1*]C(=O)C[4*]
|
<CANONICAL>
CC1(C)c2ccccc2-c2ccc(N(c3ccccc3-c3ccccc3)C3CCCCC3C#N)cc21
<RANDOMIZED>
C(#N)C1C(N(c2c(-c3ccccc3)cccc2)c2ccc3-c4c(cccc4)C(C)(C)c3c2)CCCC1
|
<SMILES>
CCC(C)(O)C[NH+](CCO)C1CCCCC1
<BRICS>
[MASK]
<ANSWER>
[4*]CC(C)(O)CC [4*]CCO [15*]C1CCCCC1 [5*][NH+]([5*])[5*]
|
<SMILES>
CCC(C)c1ccc(-n2c(SCC(=O)NNC(=O)c3ccccc3)nc3ccccc3c2=O)cc1
<BRICS>
[MASK]
<ANSWER>
[9*]n1c([14*])nc2ccccc2c1=O [11*]S[11*] [16*]c1ccc([16*])cc1 [16*]c1ccccc1 [8*]C(C)CC [4*]CC(=O)NNC([6*])=O
|
<SMILES>
Cc1cc(C)c(NC(=S)NNC(=O)c2cc(C)oc2C)c(Cl)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NNC(=S)Nc1ccccc1)c1ccoc1
|
<SMILES>
C[NH2+]C(CN1CC(C)C([NH+](C)C)C1)c1cccc(F)c1F
<BRICS>
[MASK]
<ANSWER>
[5*]N1CC([15*])C(C)C1 [5*][NH2+]C [5*][NH+](C)C [4*]CC([4*])[8*] [16*]c1cccc(F)c1F
|
<SMILES>
CC(CC(=O)N1CC[NH+](CCBr)CC1)C(C)(C)C
<BRICS>
[MASK]
<ANSWER>
[5*]N1CC[NH+]([5*])CC1 [4*]CCBr [1*]C(=O)CC(C)C(C)(C)C
|
<SMILES>
Cc1ccc(NNC(=O)CCc2ccccc2)cc1Cl
<BRICS>
[MASK]
<ANSWER>
[8*]CCC(=O)NNc1ccc(C)c(Cl)c1 [16*]c1ccccc1
|
<SMILES>
[C-]#[N+]C(C#N)=Cc1sc(N=Nc2cc(OC)c(N(CC)CC)cc2Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3N=Nc3nc(NCCc4ccc(S(=O)(=O)[O-])cc4)c(C=C(C#N)[N+]#[C-])s3)nc(N(CCO)CCO)n2)nc1NCCc1ccc(S(=O)(=O)[O-])cc1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [14*]c1nc(N=Nc2cc([16*])c([16*])cc2[16*])sc1[14*] [4*]CC [4*]CCO [14*]c1nc([14*])nc([14*])n1 [5... |
<SMILES>
O=C(NC1CC1)c1cn2c(c1[O-])C(=O)N(Cc1ccc(F)cc1)CC2
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1CC1)c1cc2n(c1)CCN(Cc1ccccc1)C2=O
|
<SMILES>
Cc1c(Cn2cc(I)cn2)cccc1[N+](=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Cn2cccn2)cc1
|
<SMILES>
CC(C)CC(C(=O)NC(c1nnc(C(C)C)o1)C(C)(C)C)C(O)C(=O)NO
<SCAFFOLD>
[MASK]
<ANSWER>
c1nnco1
|
<SMILES>
Cc1c(Br)cnc2nc(N3CC(N(C)C(=O)[O-])C3)c3nncn3c12
<RANDOM_SMILES>
c12c(C)c(cnc1nc(N1CC(C1)N(C)C(=O)[O-])c1nncn12)Br Brc1cnc2nc(N3CC(C3)N(C([O-])=O)C)c3nncn3c2c1C c1(C)c(cnc2c1n1cnnc1c(N1CC(C1)N(C)C(=O)[O-])n2)Br
<SELFIES>
[C][C][=C][Branch1][C][Br][C][=N][C][N][=C][Branch2][Ring1][C][N][C][C][Branch1][#Branch... |
<SMILES>
CCC1(CNS(=O)(=O)c2c[nH]c(CO)c2)CC1
<BRICS>
[MASK]
<ANSWER>
[8*]CO [15*]C1([15*])CC1 [5*]N[5*] [4*]C[8*] [8*]CC [12*]S(=O)(=O)c1c[nH]c([14*])c1
|
<CANONICAL>
Oc1cccc(CBr)c1CBr
<RANDOMIZED>
c1cc(c(CBr)c(O)c1)CBr
|
<CANONICAL>
CC1OCC(=O)C1(C)NC(=O)C(CC(=O)N1C=C2CC=CC=C2C1)Cc1ccc(O)cc1
<RANDOMIZED>
N1(CC2C(=C1)CC=CC=2)C(CC(Cc1ccc(cc1)O)C(NC1(C(COC1C)=O)C)=O)=O
|
<SMILES>
COC(=O)c1ccc2[nH]c3c(c2c1)C[NH2+]CC3
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c3c([nH]c2c1)CC[NH2+]C3
|
<CANONICAL>
CCOC(=O)Cc1c(C(Br)C(=O)OCC)ccc(OC)c1OC
<RANDOMIZED>
O(c1ccc(C(C(=O)OCC)Br)c(CC(=O)OCC)c1OC)C
|
<CANONICAL>
O=C(C=Cc1ccsc1)Nc1ccccc1C(=O)N1CCCCC1
<RANDOMIZED>
N1(C(c2c(NC(C=Cc3cscc3)=O)cccc2)=O)CCCCC1
|
<SMILES>
CC(Sc1nnc(-c2ccccc2F)n1N)C(=O)Nc1cccnc1Cl
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [11*]S[11*] [5*]N[5*] [16*]c1ccccc1F [14*]c1nnc([14*])n1N [16*]c1cccnc1Cl
|
<SMILES>
Cc1csc(C[NH3+])c1S(=O)(=O)NCCCC1CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(NCCCC1CC1)c1ccsc1
|
<SMILES>
CC[NH+]1CCN(C(=O)C(C)Sc2ccc(Br)cc2)CC1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [11*]S[11*] [4*]CC [16*]c1ccc(Br)cc1 [5*]N1CC[NH+]([5*])CC1
|
<SMILES>
[NH3+]C1CCc2[nH+]c(CC[NH+]3CCCCC3)cn2C1
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]1CCCCC1 [14*]c1cn2c([nH+]1)CCC([NH3+])C2 [4*]CC[8*]
|
<SMILES>
COc1ccccc1OCCNC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [3*]O[3*] [10*]N1C(=O)c2ccc([16*])cc2C1=O [8*]CC[8*] [5*]N[5*] [4*]CC[4*] [16*]c1ccccc1 [1*]C([6*])=O [3*]OC
|
<SMILES>
CC(C)CC(C)(C[NH3+])NC(=O)c1ccn(C)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cn[nH]c1
|
<SMILES>
C=CC(C)=CC=CC(F)(F)F
<RANDOM_SMILES>
C(C=CC(F)(F)F)=C(C)C=C FC(C=CC=C(C)C=C)(F)F C(=CC(F)(F)F)C=C(C=C)C
<SELFIES>
[C][=C][C][Branch1][C][C][=C][C][=C][C][Branch1][C][F][Branch1][C][F][F]
<BRICS>
[7*]C(C)C=C [7*]CC(F)(F)F [7*]CC[7*]
<SCAFFOLD>
<TAGS>
|
<CANONICAL>
C[n+]1c2ccc3cc2[s+]c2ccc(cc21)CC(=O)OCCOCCN1C=CC(=C2C=CN(C=C2)CCOCCOC(=O)C3)C=C1
<RANDOMIZED>
O1CCOCCN2C=CC(=C3C=CN(C=C3)CCOCCOC(Cc3cc4c([n+](C)c5cc(ccc5[s+]4)CC1=O)cc3)=O)C=C2
|
<CANONICAL>
O=C(Cc1ccccc1)NCC(=O)OCC(=O)N1CCN(c2ncccn2)CC1
<RANDOMIZED>
C1CN(C(COC(=O)CNC(Cc2ccccc2)=O)=O)CCN1c1ncccn1
|
<SMILES>
COc1cc(OC)c(OC)cc1CCNC(C)=O
<RANDOM_SMILES>
C(Cc1c(cc(OC)c(c1)OC)OC)NC(C)=O N(CCc1cc(c(OC)cc1OC)OC)C(=O)C C(Cc1c(OC)cc(OC)c(c1)OC)NC(C)=O
<SELFIES>
[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][N][C][Branch1][C][C][=O]
<BRICS>
[16*]c1cc([16*])c([16*])cc1[16*... |
<CANONICAL>
COC(=O)c1cc(C[NH+]2CCN(C(=O)c3ccccc3)CC2)oc1C
<RANDOMIZED>
c1c(C(=O)N2CC[NH+](CC2)Cc2oc(c(c2)C(OC)=O)C)cccc1
|
<SMILES>
CC(=O)N1CCN(C(=O)c2csc(CSc3nnc(-c4cccnc4)n3-c3ccccc3)n2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1csc(CSc2nnc(-c3cccnc3)n2-c2ccccc2)n1)N1CCNCC1
|
<CANONICAL>
Cc1ccc(Cn2nc(C)c(C(=O)OCC(=O)C(C#N)=C3N(C)c4ccccc4N3C)c2Cl)cc1
<RANDOMIZED>
C(#N)C(=C1N(C)c2c(cccc2)N1C)C(=O)COC(=O)c1c(n(Cc2ccc(C)cc2)nc1C)Cl
|
<SMILES>
CN(C)c1ccc(C=CC[NH+]2CCN(c3cccc(CNC(=O)c4ccncc4)c3)CC2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [16*]c1cccc([16*])c1 [5*]N1CC[NH+]([5*])CC1 [5*]N[5*] [4*]CC[7*] [4*]C[8*] [16*]c1ccncc1 [1*]C([6*])=O [5*]N(C)C [7*]C[8*]
|
<SMILES>
C[NH+]=C(NCCc1ccccc1OC)NCc1ccc(N(C)C)cc1
<RANDOM_SMILES>
N(C)(c1ccc(cc1)CNC(NCCc1c(OC)cccc1)=[NH+]C)C C(NC(=[NH+]C)NCCc1ccccc1OC)c1ccc(N(C)C)cc1 c1cc(ccc1CNC(=[NH+]C)NCCc1c(OC)cccc1)N(C)C
<SELFIES>
[C][NH1+1][=C][Branch1][=C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][C][C][=C][C][=C][Branch1][... |
<SMILES>
CCCCCCC(F)(F)C(F)(F)C(F)(F)P(CCC)c1cc(F)c(F)c(F)c1F
<RANDOM_SMILES>
C(CCCCC)C(C(F)(C(F)(P(c1c(F)c(c(F)c(c1)F)F)CCC)F)F)(F)F P(c1c(c(F)c(c(F)c1)F)F)(CCC)C(F)(F)C(F)(C(F)(CCCCCC)F)F C(C(F)(F)CCCCCC)(F)(C(F)(P(CCC)c1c(F)c(F)c(c(F)c1)F)F)F
<SELFIES>
[C][C][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1... |
<SMILES>
C=C(C)C(=O)OC(=O)C=C(CCC)C(=O)OC(=O)C(=C)C
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([7*])CCC [3*]O[3*] [1*]C(=O)C(=C)C [1*]C(=O)C[7*]
|
<SMILES>
CCOc1ccc(CN2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)C2c2ccco2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C(=O)N(Cc2ccccc2)C(c2ccco2)C1=Cc1ccccc1
|
<SMILES>
Clc1cccc(Sc2ccncc2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Sc2ccncc2)nc1
|
<SMILES>
COc1ccc(-c2ccnc(Nc3ccc(C)cc3)n2)cc1
<BRICS>
[MASK]
<ANSWER>
[3*]OC [16*]c1ccc([16*])cc1 [5*]N[5*] [16*]c1ccc(C)cc1 [14*]c1ccnc([14*])n1
|
<SMILES>
Cc1cnc(C(=O)N2CC[NH+](C(C)c3ccc(F)cc3F)CC2)cn1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1cnccn1)N1CC[NH+](Cc2ccccc2)CC1
|
<SMILES>
Cc1nnc2c3ccccc3nc(-c3ccc(Cl)cc3)n12
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2nc3ccccc3c3nncn23)cc1
|
<SMILES>
Cc1ccc(C(C)(C)C)cc1C([O-])=C1C(=O)C(=O)N(CCC[NH+](C)C)C1c1cccnc1
<RANDOM_SMILES>
O=C1N(C(c2cccnc2)C(C1=O)=C([O-])c1c(C)ccc(c1)C(C)(C)C)CCC[NH+](C)C [O-]C(=C1C(C(=O)N(CCC[NH+](C)C)C1c1cccnc1)=O)c1cc(C(C)(C)C)ccc1C c1c(cncc1)C1N(CCC[NH+](C)C)C(=O)C(C1=C(c1cc(ccc1C)C(C)(C)C)[O-])=O
<SELFIES>
[C][C][=C][C][=C][... |
<SMILES>
CCOC(=O)CCC(NC(=O)N(C)C)C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
CC(C)O[Si](CCCOC#N)(OC(C)C)OC(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
Nc1nccnc1-c1nc(C2CCCC2)no1
<RANDOM_SMILES>
C1CC(CC1)c1nc(on1)-c1nccnc1N c1(N)c(nccn1)-c1onc(C2CCCC2)n1 C1(c2noc(-c3nccnc3N)n2)CCCC1
<SELFIES>
[N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][O][Ring1][#Branch2]
<BRICS>
[14*]c1nccnc1N [14*]c1noc([14*])... |
<SMILES>
Cc1csc(N2CCC(C(=O)[O-])(C(C)C)C2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1csc(N2CCCC2)n1
|
<CANONICAL>
Cc1cccc2[nH+]c(CC#N)cn12
<RANDOMIZED>
c1c(C)n2cc([nH+]c2cc1)CC#N
|
<SMILES>
C=C(CCNC(=O)C(NC(=O)c1ccccc1)C(C)C)NC(=O)C(NC(=O)c1ccccc1)C(C)C
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C(C)C [5*]N[5*] [16*]c1ccccc1 [1*]C([6*])=O [4*]CCC(=C)N[5*]
|
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