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<CANONICAL>
CC(C)(C)[NH2+]Cc1ccc(N2CCS(=O)(=O)CC2)c(Br)c1
<RANDOMIZED>
c1c(C[NH2+]C(C)(C)C)cc(c(c1)N1CCS(=O)(=O)CC1)Br
|
<SMILES>
Cc1c(N)c(F)cc2ccsc12
<RANDOM_SMILES>
c1c2c(c(c(c1F)N)C)scc2 c1sc2c(c(N)c(F)cc2c1)C c1(cc2ccsc2c(c1N)C)F
<SELFIES>
[C][C][=C][Branch1][C][N][C][Branch1][C][F][=C][C][C][=C][S][C][Ring1][O][=Ring1][Branch1]
<BRICS>
Cc1c(N)c(F)cc2ccsc12
<SCAFFOLD>
c1ccc2sccc2c1
<TAGS>
aromatic ring
|
<SMILES>
COc1ccc(CN(CCC(=O)N2CCc3ccccc32)C(C)=O)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [1*]C(C)=O [5*]N1CCc2ccccc21 [1*]C(=O)CC[4*] [4*]C[8*] [5*]N([5*])[5*] [3*]OC
|
<SMILES>
COc1cc(OC)c2c(c1)c(=O)oc1ccc(C)cc12
<RANDOM_SMILES>
c12c(cc(cc2OC)OC)c(=O)oc2c1cc(cc2)C Cc1cc2c3c(cc(cc3c(=O)oc2cc1)OC)OC COc1cc(OC)cc2c1c1c(oc2=O)ccc(c1)C
<SELFIES>
[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][=C][... |
<SMILES>
Cc1c(Nc2ccc(N)cc2Cl)ncnc1OC1CC2CCC(C1)N2C(=O)CC(C(F)(F)F)C(F)(F)F
<RANDOM_SMILES>
O=C(CC(C(F)(F)F)C(F)(F)F)N1C2CCC1CC(C2)Oc1ncnc(c1C)Nc1ccc(N)cc1Cl C(F)(C(CC(N1C2CC(CC1CC2)Oc1c(c(Nc2ccc(cc2Cl)N)ncn1)C)=O)C(F)(F)F)(F)F c1(N)ccc(c(Cl)c1)Nc1c(c(ncn1)OC1CC2N(C(CC(C(F)(F)F)C(F)(F)F)=O)C(CC2)C1)C
<SELFIES>
[C][C]... |
<SMILES>
COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1ccc(C(=O)N2CCCC2)cc1
<RANDOM_SMILES>
O(c1c(NC(=S)Nc2ccc(C(N3CCCC3)=O)cc2)ccc(c1)[N+](=O)[O-])C N1(C(=O)c2ccc(NC(=S)Nc3c(cc(cc3)[N+]([O-])=O)OC)cc2)CCCC1 S=C(Nc1ccc(C(N2CCCC2)=O)cc1)Nc1ccc(cc1OC)[N+]([O-])=O
<SELFIES>
[C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][... |
<CANONICAL>
C[NH+](C)CCN(Cc1cccc(C#N)c1)C(=O)c1cccc(OCc2ccccc2C#N)c1
<RANDOMIZED>
c1ccc(COc2cccc(C(=O)N(CC[NH+](C)C)Cc3cc(ccc3)C#N)c2)c(c1)C#N
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<CANONICAL>
CCCn1ccc(C[NH2+]Cc2cccc(F)c2)c1
<RANDOMIZED>
c1cc(cc(C[NH2+]Cc2ccn(c2)CCC)c1)F
|
<CANONICAL>
O=Cc1ccc(OCCc2ccccn2)s1
<RANDOMIZED>
c1c(CCOc2sc(cc2)C=O)nccc1
|
<SMILES>
CCCCC(Sc1nc2ncccn2n1)C(=O)Nc1cc(C)on1
<RANDOM_SMILES>
C(C(Sc1nc2ncccn2n1)CCCC)(=O)Nc1cc(on1)C c1cn2c(nc(SC(CCCC)C(Nc3cc(C)on3)=O)n2)nc1 Cc1onc(c1)NC(=O)C(CCCC)Sc1nc2n(n1)cccn2
<SELFIES>
[C][C][C][C][C][Branch1][#C][S][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=Branch1][C][=O][N][C]... |
<SMILES>
CC(=O)OCC1OC(n2nnc(C(=O)OCCc3ccc(C(C)C)cc4c(C)ccc3-4)c2-c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
<BRICS>
[MASK]
<ANSWER>
[9*]n1nnc([14*])c1[14*] [4*]CC[8*] [1*]C(C)=O [3*]O[3*] [16*]c1ccc([16*])c2ccc(C)c-2c1 [13*]C1OC([13*])C([15*])C([15*])C1[15*] [8*]C(C)C [4*]C[8*] [16*]c1ccccc1 [1*]C([6*])=O
|
<SMILES>
Cc1nn(C)cc1N1C(=O)C(=Cc2ccc(COc3ccc(C(C)C)cc3)o2)NC1=S
<RANDOM_SMILES>
n1c(c(N2C(=S)NC(=Cc3oc(COc4ccc(C(C)C)cc4)cc3)C2=O)cn1C)C c1(ccc(cc1)C(C)C)OCc1oc(C=C2C(=O)N(C(N2)=S)c2cn(C)nc2C)cc1 c1(oc(cc1)C=C1C(N(C(N1)=S)c1cn(C)nc1C)=O)COc1ccc(C(C)C)cc1
<SELFIES>
[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1]... |
<SMILES>
CCOc1cc(C=C2SC(=S)N(CCCCCC(=O)OC)C2=O)ccc1OCc1cc(C)c(C)cc1C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1NC(=S)SC1=Cc1ccc(OCc2ccccc2)cc1
|
<SMILES>
CC(C)NC(=O)CSc1n[nH]c(NN=Cc2ccc(O)cc2O)n1
<RANDOM_SMILES>
C(C(=O)NC(C)C)Sc1nc(NN=Cc2c(O)cc(O)cc2)[nH]n1 Oc1c(ccc(c1)O)C=NNc1[nH]nc(SCC(=O)NC(C)C)n1 c1(n[nH]c(n1)NN=Cc1c(O)cc(cc1)O)SCC(NC(C)C)=O
<SELFIES>
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][NH1][C][Branch1][S][N][N][=C][C][=C][C][=C][Br... |
<CANONICAL>
Cc1cccn2c(C=O)c(-c3ccc(S(=O)(=O)Cc4ccccc4)cc3)cc12
<RANDOMIZED>
c1cc(CS(c2ccc(-c3c(n4c(c3)c(C)ccc4)C=O)cc2)(=O)=O)ccc1
|
<SMILES>
O=C(NCc1cccc2ccccc12)c1ccncc1F
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1cccc2ccccc12)c1ccncc1
|
<SMILES>
CC(C)(C)c1ncc(OCC(=O)Nc2cscc2C(=O)[O-])cn1
<RANDOM_SMILES>
C(c1cscc1NC(COc1cnc(nc1)C(C)(C)C)=O)(=O)[O-] c1c(OCC(Nc2c(C(=O)[O-])csc2)=O)cnc(C(C)(C)C)n1 O=C(Nc1cscc1C(=O)[O-])COc1cnc(C(C)(C)C)nc1
<SELFIES>
[C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C... |
<SMILES>
O=C(CC1(COc2ccc(F)cc2)CCN(C(=O)c2ccccc2C(F)(F)F)CC1)N1CCOCC1
<RANDOM_SMILES>
c1cc(c(cc1)C(N1CCC(COc2ccc(F)cc2)(CC1)CC(N1CCOCC1)=O)=O)C(F)(F)F C1(COc2ccc(cc2)F)(CCN(C(c2c(C(F)(F)F)cccc2)=O)CC1)CC(=O)N1CCOCC1 C1N(CCC(C1)(CC(N1CCOCC1)=O)COc1ccc(F)cc1)C(=O)c1c(cccc1)C(F)(F)F
<SELFIES>
[O][=C][Branch2][Ring2][P]... |
<SMILES>
CCOc1cccc(Oc2cccc(NN)c2[N+](=O)[O-])c1
<RANDOM_SMILES>
O=[N+](c1c(NN)cccc1Oc1cc(OCC)ccc1)[O-] c1c(Oc2cccc(c2)OCC)c(c(cc1)NN)[N+]([O-])=O c1(OCC)cccc(c1)Oc1cccc(c1[N+]([O-])=O)NN
<SELFIES>
[C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][=C][C][=C][C][Branch1][Ring1][N][N][=C][Ring1][Branch2][N+1][=Br... |
<SMILES>
CC(C)(C(=O)NCCCOCCO)S(C)(=O)=O
<BRICS>
[MASK]
<ANSWER>
[4*]CCC[4*] [4*]CCO [3*]O[3*] [5*]N[5*] [1*]C(=O)C(C)(C)S(C)(=O)=O
|
<SMILES>
CC(=O)CC(Br)CCCCCBr
<BRICS>
[MASK]
<ANSWER>
CC(=O)CC(Br)CCCCCBr
|
<SMILES>
COc1ccc(CNC(=O)N2CCC(Oc3ccc(N(C)C)nn3)C2)cc1OC
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccccc1)N1CCC(Oc2cccnn2)C1
|
<CANONICAL>
Cc1ccccc1C(=O)Nc1nnc(N=Cc2ccccc2)s1
<RANDOMIZED>
c1(sc(N=Cc2ccccc2)nn1)NC(=O)c1c(cccc1)C
|
<SMILES>
CCCC(C)NC(=O)C(C)Nc1cccc(F)c1C
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc(F)c1C [5*]N[5*] [4*]C(C)CCC [1*]C(=O)C([4*])C
|
<CANONICAL>
Cc1ccc(NC(=O)NCC[NH+]2CC(C)OC(C)C2)s1
<RANDOMIZED>
C1(C)OC(C)C[NH+](CCNC(=O)Nc2sc(cc2)C)C1
|
<SMILES>
O=C([O-])c1cc(Br)cn1CC1CCC1
<BRICS>
[MASK]
<ANSWER>
[8*]C[8*] [6*]C(=O)[O-] [15*]C1CCC1 [9*]n1cc(Br)cc1[14*]
|
<SMILES>
CC1(C)CN(C(=O)c2coc(C3CCCCC3)n2)CC2(CCOC2)O1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCCC1 [1*]C([6*])=O [5*]N1CC(C)(C)OC2(CCOC2)C1 [14*]c1coc([14*])n1
|
<SMILES>
O=C(C[NH+]1CCN(CCO)CC1)Nc1ccc(N2CCCCC2)cc1
<RANDOM_SMILES>
C1N(CCCC1)c1ccc(cc1)NC(=O)C[NH+]1CCN(CC1)CCO N1(CC[NH+](CC1)CC(Nc1ccc(N2CCCCC2)cc1)=O)CCO C1CCCN(c2ccc(NC(=O)C[NH+]3CCN(CCO)CC3)cc2)C1
<SELFIES>
[O][=C][Branch1][#C][C][NH1+1][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][N][C][=C][C][=C]... |
<CANONICAL>
COc1ccc(C[NH2+]C2(CCl)CCCC(C)C2)c(F)c1
<RANDOMIZED>
C1CCC(C)CC1(CCl)[NH2+]Cc1ccc(OC)cc1F
|
<SMILES>
CCCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1-c1cccc(C)c1
<RANDOM_SMILES>
C(Sc1n(c(-c2cccc(c2)C)nn1)CCC)C(Nc1c(cccc1CC)C)=O c1c(-c2n(c(SCC(=O)Nc3c(CC)cccc3C)nn2)CCC)cc(cc1)C c1(CC)cccc(C)c1NC(=O)CSc1nnc(n1CCC)-c1cccc(C)c1
<SELFIES>
[C][C][C][N][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][Branch1][C]... |
<SMILES>
CCC[NH2+]Cc1oc2c(F)c(F)cc(Br)c2c1COC
<RANDOM_SMILES>
c1(c(oc2c(F)c(cc(c12)Br)F)C[NH2+]CCC)COC O(C)Cc1c(oc2c(c(cc(c12)Br)F)F)C[NH2+]CCC c12c(c(c(F)cc1Br)F)oc(C[NH2+]CCC)c2COC
<SELFIES>
[C][C][C][NH2+1][C][C][O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][C][=Ring1][N][... |
<CANONICAL>
O=C(NC1CCCCC1)C1CCCN(C(=O)C=Cc2ccc(S(=O)(=O)NCc3ccco3)cc2)C1
<RANDOMIZED>
c1(S(=O)(NCc2ccco2)=O)ccc(C=CC(=O)N2CCCC(C2)C(=O)NC2CCCCC2)cc1
|
<CANONICAL>
C=C(C)C(=O)OC(C)[NH2+]C(C)(C)c1ccccc1
<RANDOMIZED>
c1ccc(cc1)C(C)(C)[NH2+]C(OC(C(=C)C)=O)C
|
<CANONICAL>
COc1ccnc(N2CCCC(CBr)C2)n1
<RANDOMIZED>
n1c(ccnc1N1CCCC(C1)CBr)OC
|
<SMILES>
COc1ccc(Cl)cc1N(C(=O)Cc1ccsc1)C(C(=O)NC1CCCCC1)c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1CCCCC1)C(c1ccccc1)N(C(=O)Cc1ccsc1)c1ccccc1
|
<SMILES>
O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(Br)c(-c2cncnc2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1cccc(-c2cncnc2)c1
|
<SMILES>
[NH3+]CC(Nc1ccc(Br)c(Cl)c1)c1cc(F)c(F)cc1F
<RANDOM_SMILES>
c1c(c(cc(c1F)F)F)C(Nc1ccc(c(c1)Cl)Br)C[NH3+] c1(Cl)cc(ccc1Br)NC(C[NH3+])c1c(cc(F)c(c1)F)F Brc1c(Cl)cc(cc1)NC(c1cc(F)c(F)cc1F)C[NH3+]
<SELFIES>
[NH3+1][C][C][Branch1][S][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C... |
<CANONICAL>
O=c1c2nnc3c(c2[nH]n1-c1ccccc1)CCCC3
<RANDOMIZED>
C1CCc2c(C1)nnc1c(=O)n(-c3ccccc3)[nH]c12
|
<SMILES>
CC(C)c1c(N)n[nH]c1-c1cc[nH]c(=O)c1
<RANDOM_SMILES>
[nH]1c(c(C(C)C)c(N)n1)-c1cc[nH]c(=O)c1 c1(cc(=O)[nH]cc1)-c1[nH]nc(N)c1C(C)C CC(c1c([nH]nc1N)-c1cc(=O)[nH]cc1)C
<SELFIES>
[C][C][Branch1][C][C][C][C][Branch1][C][N][=N][NH1][C][=Ring1][=Branch1][C][C][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1]
<BRICS... |
<SMILES>
CCC[NH2+]Cc1cnc(N(CC2CC2)CC2CC2)nc1
<RANDOM_SMILES>
n1cc(cnc1N(CC1CC1)CC1CC1)C[NH2+]CCC C(C1CC1)N(CC1CC1)c1ncc(cn1)C[NH2+]CCC C1CC1CN(c1ncc(cn1)C[NH2+]CCC)CC1CC1
<SELFIES>
[C][C][C][NH2+1][C][C][=C][N][=C][Branch1][S][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][Ring1][N][=C][Ring1][#C... |
<SMILES>
CN(C(=O)C1CCC1)c1nnc(-c2ccc(Cl)cc2)s1
<RANDOM_SMILES>
c1(ccc(cc1)-c1sc(nn1)N(C)C(=O)C1CCC1)Cl c1(nnc(-c2ccc(cc2)Cl)s1)N(C)C(=O)C1CCC1 c1(sc(nn1)N(C(C1CCC1)=O)C)-c1ccc(Cl)cc1
<SELFIES>
[C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][... |
<SMILES>
CNC(=C[N+](=O)[O-])[NH2+]Cc1cnc(Cl)c(F)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cnc(Cl)c(F)c1 [4*]C[8*] [5*][NH2+]C(=C[N+](=O)[O-])NC
|
<SMILES>
CC([NH3+])C1CCCN(C(=O)c2cc(C(C)(C)C)[nH]n2)C1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCCC([15*])C1 [8*]C(C)[NH3+] [8*]C(C)(C)C [14*]c1cc([14*])[nH]n1 [1*]C([6*])=O
|
<SMILES>
CCCC1CC([NH2+]C(CNC(=O)OC(C)(C)C)C(C)C)CCO1
<RANDOM_SMILES>
CC(C)(OC(NCC(C(C)C)[NH2+]C1CCOC(CCC)C1)=O)C N(CC(C(C)C)[NH2+]C1CC(CCC)OCC1)C(=O)OC(C)(C)C N(CC(C(C)C)[NH2+]C1CC(OCC1)CCC)C(=O)OC(C)(C)C
<SELFIES>
[C][C][C][C][C][C][Branch2][Ring1][=Branch2][NH2+1][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Bra... |
<SMILES>
Fc1ccc(OC2=C(Cl)N=C2)cc1
<BRICS>
[MASK]
<ANSWER>
[3*]OC1=C(Cl)N=C1 [16*]c1ccc(F)cc1
|
<CANONICAL>
CC(CC[NH3+])N1CC(C2CCCCC2)N(C)C1=O
<RANDOMIZED>
N1(C(CN(C1=O)C(CC[NH3+])C)C1CCCCC1)C
|
<SMILES>
CCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)c2c(C(C)C)nn(C3CCN(C(=O)OCc4ccccc4)C3)c2n1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(OCc1ccccc1)N1CCC(n2ncc3c(-c4ccc(N5CCOCC5)cc4)ccnc32)C1
|
<SMILES>
CC(CC(O)c1ccccc1)NC(=O)c1cccnc1Cl
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [16*]c1ccccc1 [1*]C([6*])=O [4*]C(C)CC([8*])O [16*]c1cccnc1Cl
|
<CANONICAL>
COC(=O)c1ccc(C(=O)NCc2ccc(OCC(F)(F)F)cc2)nc1
<RANDOMIZED>
c1c(ccc(OCC(F)(F)F)c1)CNC(c1ccc(cn1)C(OC)=O)=O
|
<SMILES>
CCOc1ncnc(NC(C)C[NH+]2CCCC2)c1C
<RANDOM_SMILES>
c1nc(OCC)c(C)c(NC(C[NH+]2CCCC2)C)n1 C1CC[NH+](CC(C)Nc2c(c(OCC)ncn2)C)C1 n1c(NC(C[NH+]2CCCC2)C)c(c(OCC)nc1)C
<SELFIES>
[C][C][O][C][=N][C][=N][C][Branch1][=C][N][C][Branch1][C][C][C][NH1+1][C][C][C][C][Ring1][Branch1][=C][Ring1][#C][C]
<BRICS>
[14*]c1ncnc([14*... |
<SMILES>
CCOC(=O)C1CCCN(C(NCc2nc(-c3ccccc3)cs2)=[NH+]C)C1
<RANDOM_SMILES>
N1(CC(CCC1)C(=O)OCC)C(NCc1nc(-c2ccccc2)cs1)=[NH+]C c1(-c2ccccc2)csc(CNC(=[NH+]C)N2CCCC(C(OCC)=O)C2)n1 [NH+](=C(N1CCCC(C1)C(=O)OCC)NCc1nc(-c2ccccc2)cs1)C
<SELFIES>
[C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][#Branch2][C][Branch... |
<SMILES>
CC1(C)CCC2(C=C(c3ccccc3)CCO2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1=C(c2ccccc2)CCOC12CCCCC2
|
<SMILES>
CCCN1C(=O)C(c2ccc(Cl)cc2Cl)=C([NH+]2CCN(Cc3ccccc3)CC2)C1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1NC(=O)C([NH+]2CCN(Cc3ccccc3)CC2)=C1c1ccccc1
|
<CANONICAL>
CCc1nnc(NC2CCCCC2[NH3+])c(C#N)c1CC
<RANDOMIZED>
CCc1c(CC)nnc(c1C#N)NC1CCCCC1[NH3+]
|
<SMILES>
CC(C)CNC(=O)NC1CCCCC1NC(=O)CC(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCCCC1
|
<SMILES>
COC(=O)C(CCS(=O)(=O)C(C)(C)C)C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
CCCC1COCC(NC(=O)c2nccc(OC)c2OCOC(=O)C(C)C)C(=O)OC(C)C1Cc1ccccc1
<BRICS>
[MASK]
<ANSWER>
[14*]c1nccc([16*])c1[16*] [1*]C(=O)C(C)C [3*]OCO[3*] [8*]C[8*] [5*]N[5*] [15*]C1COCC([15*])C([15*])C(C)OC1=O [16*]c1ccccc1 [8*]CCC [1*]C([6*])=O [3*]OC
|
<SMILES>
CCCC(CC(=O)[N+]1(C)CCOC(C(CC=Cc2ccccc2)C(=O)NOC2CCCCO2)C1)(C(=O)NN)S(C)(=O)=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NOC1CCCCO1)C(CC=Cc1ccccc1)C1C[NH2+]CCO1
|
<CANONICAL>
COc1ccc(C)cc1C=C(C#N)c1nnc2n1CCCCC2
<RANDOMIZED>
C(c1c(ccc(c1)C)OC)=C(c1nnc2CCCCCn12)C#N
|
<SMILES>
COCCOCCCC(C(=O)[O-])c1ccc(Br)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
CCC[NH2+]Cc1ccc(SCCCO)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
COc1ccccc1C(C)NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1C
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [5*]N1CC[NH+](C)CC1 [5*]N[5*] [12*]S(=O)(=O)c1ccc(C)c([16*])c1 [4*]C([8*])C [1*]C([6*])=O [3*]OC
|
<CANONICAL>
COC(=O)CSc1ccc(NC(=O)CCC(=O)[O-])cc1
<RANDOMIZED>
c1cc(SCC(=O)OC)ccc1NC(CCC(=O)[O-])=O
|
<SMILES>
COC(=O)c1cccc(S(=O)(=O)N(C)Cc2ccc3c(c2)OCCO3)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(NCc1ccc2c(c1)OCCO2)c1ccccc1
|
<SMILES>
CCNc1cc(S(=O)(=O)N(CCC#N)C2CC2)ccn1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(NC1CC1)c1ccncc1
|
<SMILES>
CC(=O)c1c(CBr)nc2ccccc2[n+]1[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2[nH+]ccnc2c1
|
<SMILES>
CC1C[NH+](CCCC(N)=[NH+]O)CCC1O
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]1CCC(O)C(C)C1 [4*]CCCC(N)=[NH+]O
|
<CANONICAL>
CC(=O)N1CCN(c2c(C)c[nH+]c3c2c(=O)n(CC(=O)N2CCc4ccccc42)c(=O)n3C)CC1
<RANDOMIZED>
c12c(n(c(n(c2=O)CC(=O)N2CCc3c2cccc3)=O)C)[nH+]cc(c1N1CCN(C(C)=O)CC1)C
|
<SMILES>
COc1cc(=O)n(C)nc1C(=O)N(C)OC
<RANDOM_SMILES>
N(C(c1c(OC)cc(=O)n(n1)C)=O)(C)OC c1(=O)n(C)nc(c(c1)OC)C(N(C)OC)=O n1(C)c(cc(OC)c(C(=O)N(OC)C)n1)=O
<SELFIES>
[C][O][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][O][C]
<BRICS>
[6*]C(=O)N(C)OC [3*]OC [14... |
<SMILES>
CON(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccccc1)N1CCN(c2ccccc2)CC1
|
<SMILES>
CC1(C)c2ccccc2-c2c3c1cccc3cc1c3cc4ccccc4cc3n(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c21
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2cc(-n3c4cc5ccccc5cc4c4cc5cccc6c5c(c43)-c3ccccc3C6)nc(-c3ccccc3)n2)cc1
|
<SMILES>
CCN(C(=O)CNc1ccccc1C(=O)N1CCOCC1)C1CCCCC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [4*]CC [15*]C1CCCCC1 [5*]N[5*] [5*]N1CCOCC1 [5*]N([5*])[5*] [1*]C([6*])=O [1*]C(=O)C[4*]
|
<SMILES>
CC[NH2+]Cc1ccc(-c2cccc(OC)c2OC)cc1Cl
<BRICS>
[MASK]
<ANSWER>
[4*]CC [16*]c1ccc([16*])c(Cl)c1 [4*]C[8*] [5*][NH2+][5*] [3*]OC [16*]c1cccc([16*])c1[16*]
|
<SMILES>
[N-]=[N+]=C1CC2CC(c3cnc(Cl)c(Cl)c3)CC12
<BRICS>
[MASK]
<ANSWER>
[16*]c1cnc(Cl)c(Cl)c1 [15*]C1CC2CC(=[N+]=[N-])C2C1
|
<SMILES>
C=CCOc1ccc(C=C(C#N)c2ccc(Cl)cc2)cc1
<RANDOM_SMILES>
Clc1ccc(cc1)C(=Cc1ccc(OCC=C)cc1)C#N c1cc(ccc1Cl)C(C#N)=Cc1ccc(cc1)OCC=C c1c(C=C(c2ccc(Cl)cc2)C#N)ccc(c1)OCC=C
<SELFIES>
[C][=C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C... |
<CANONICAL>
CC(CO)(CO)Nc1nc(NN)nc(N2CCOCC2)n1
<RANDOMIZED>
C(C(Nc1nc(nc(NN)n1)N1CCOCC1)(C)CO)O
|
<SMILES>
CCCC(=O)Nc1cc2c(cc1C(C)C)CCC1C(C)(C(=O)[O-])CCCC21C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c(c1)CCC1CCCCC21
|
<SMILES>
CC(C(=O)NCc1cc(C(=O)[O-])ccn1)=C1C[NH2+]C1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([7*])C [7*]C1C[NH2+]C1 [5*]N[5*] [4*]C[8*] [14*]c1cc([16*])ccn1 [6*]C(=O)[O-]
|
<CANONICAL>
Cc1ccc(Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccccc4)cc3)c(=O)c3ccccc32)cc1
<RANDOMIZED>
Cc1ccc(Cn2c3c(cccc3)c(n(Cc3ccc(cc3)C(NCc3ccccc3)=O)c2=O)=O)cc1
|
<SMILES>
COc1ccc(C(Cl)c2sccc2C)s1
<RANDOM_SMILES>
COc1ccc(C(Cl)c2c(C)ccs2)s1 c1c(OC)sc(c1)C(c1c(ccs1)C)Cl c1sc(C(Cl)c2ccc(s2)OC)c(C)c1
<SELFIES>
[C][O][C][=C][C][=C][Branch1][=N][C][Branch1][C][Cl][C][S][C][=C][C][=Ring1][Branch1][C][S][Ring1][=N]
<BRICS>
[8*]C([8*])Cl [14*]c1ccc([14*])s1 [14*]c1sccc1C [3*]OC
<SCA... |
<SMILES>
OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
<BRICS>
[MASK]
<ANSWER>
OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
|
<SMILES>
CC(=O)c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(Nc1ccccc1)c1ccccc1
|
<SMILES>
Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2c2ccncc2)cc1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCc2ccccc2C1c1ccncc1 [12*]S(=O)(=O)c1ccc(C)cc1
|
<SMILES>
CNC(CC1(C)CC1)c1[nH]c(C2C=CC(c3ccc4cc(-c5c[nH+]c(C6CCCN6C(=O)C(NC(=O)OC)C6CCOCC6)[nH]5)ccc4c3)=CC2)c[nH+]1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CC1CCOCC1)N1CCCC1c1[nH]c(-c2ccc3cc(C4=CCC(c5c[nH+]c(CCC6CC6)[nH]5)C=C4)ccc3c2)c[nH+]1
|
<SMILES>
CC(C)(C)C(=O)NC1CC(CCC(=O)[O-])C[NH+](CC(N)=O)C1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CC[NH2+]CC1
|
<SMILES>
O=C(NC1CCCC(C(F)(F)F)C1)c1occc1CS(=O)(=O)c1ccccc1
<RANDOM_SMILES>
C1CCC(CC1C(F)(F)F)NC(=O)c1occc1CS(=O)(c1ccccc1)=O O=S(=O)(Cc1c(occ1)C(=O)NC1CC(C(F)(F)F)CCC1)c1ccccc1 O=S(=O)(Cc1ccoc1C(=O)NC1CC(C(F)(F)F)CCC1)c1ccccc1
<SELFIES>
[O][=C][Branch2][Ring1][Ring2][N][C][C][C][C][C][Branch1][=Branch2][C][Branch1][... |
<SMILES>
C=CCC(OC)C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C
<BRICS>
[MASK]
<ANSWER>
[5*]N1C2CC3CCC2(CS1(=O)=O)C3(C)C [1*]C(=O)C([4*])CC=C [3*]OC
|
<SMILES>
O=C(NCC1OCC2CCN(c3ccccn3)CC21)c1ccsc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCC1OCC2CCN(c3ccccn3)CC21)c1ccsc1
|
<SMILES>
CCCCN(C)C(=O)C1CCC(C(=O)Nc2cccc(C)c2C)CC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc(C)c1C [5*]N[5*] [15*]C1CCC([15*])CC1 [5*]N([5*])C [1*]C([6*])=O [4*]CCCC
|
<SMILES>
CNC(=O)C(Cc1cn(Cc2ccccc2)c2ccccc12)NC(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[5*]NC [1*]C(=O)[O-] [8*]C[8*] [5*]N[5*] [16*]c1ccccc1 [1*]C(=O)C([4*])C[8*] [9*]n1cc([16*])c2ccccc21
|
<SMILES>
Cc1cc2nc(-c3ccc(NC(=O)COc4ccccc4)cc3)oc2cc1C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COc1ccccc1)Nc1ccc(-c2nc3ccccc3o2)cc1
|
<SMILES>
COC(=O)c1ccc(Nc2cc(Nc3c(F)cccc3F)nc(C)n2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Nc2cc(Nc3ccccc3)ncn2)cc1
|
<SMILES>
CCOC(=O)CN(CCOC)S(=O)(=O)c1ccccc1C
<RANDOM_SMILES>
O=S(c1c(cccc1)C)(=O)N(CCOC)CC(OCC)=O O(CC)C(=O)CN(S(=O)(=O)c1ccccc1C)CCOC c1(C)ccccc1S(=O)(=O)N(CC(=O)OCC)CCOC
<SELFIES>
[C][C][O][C][=Branch1][C][=O][C][N][Branch1][Branch1][C][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Bran... |
<SMILES>
C[NH+](CCO)C1=C(c2ccc(F)cc2)C(=O)N(c2cc(Cl)ccc2Cl)C1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C=C(c2ccccc2)C(=O)N1c1ccccc1
|
<SMILES>
CCCCCCCCCCCCCCCC=Cc1ccc(N(C)C)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<CANONICAL>
Cc1cc2c(cc1C)OC(C)(C)C(NS(C)(=O)=O)C2
<RANDOMIZED>
N(C1Cc2cc(C)c(cc2OC1(C)C)C)S(=O)(C)=O
|
<CANONICAL>
NS(=O)(=O)c1ccc(CNC(=O)CC2(n3cccc3)CCOCC2)cc1
<RANDOMIZED>
S(N)(=O)(c1ccc(cc1)CNC(CC1(CCOCC1)n1cccc1)=O)=O
|
<SMILES>
CCOc1cccc2c1OC(C)(C)C1CC3C(CCCN3C(=O)c3ccccc3OCC(=O)[O-])OC21
<RANDOM_SMILES>
c1cccc(c1C(N1C2C(OC3c4c(c(ccc4)OCC)OC(C)(C3C2)C)CCC1)=O)OCC([O-])=O c1cccc(OCC([O-])=O)c1C(=O)N1CCCC2C1CC1C(O2)c2cccc(c2OC1(C)C)OCC C(c1ccccc1OCC(=O)[O-])(=O)N1C2CC3C(C)(Oc4c(C3OC2CCC1)cccc4OCC)C
<SELFIES>
[C][C][O][C][=C][C][=C][... |
<SMILES>
Cc1ccc(-c2nc3c(c(NC4CCCCC4O)n2)CCCC3)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C)cc1 [15*]C1CCCCC1O [5*]N[5*] [14*]c1nc([14*])c2c(n1)CCCC2
|
<CANONICAL>
CC(=O)Nc1cccc(C(C)NC(=O)C2CC2C(=O)[O-])c1
<RANDOMIZED>
N(C(C)=O)c1cc(C(C)NC(C2CC2C(=O)[O-])=O)ccc1
|
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