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<SMILES>
CCCCCC(C)(C)CNc1nnc(C)c(C)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cnncn1
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<SMILES>
CCNC(=O)C1CCN(C(=O)C[NH2+]C(C)C)CC1
<BRICS>
[MASK]
<ANSWER>
[4*]CC [4*]C(C)C [5*]N[5*] [5*]N1CCC([15*])CC1 [5*][NH2+][5*] [1*]C([6*])=O [1*]C(=O)C[4*]
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<SMILES>
O=C(c1cccs1)C(O)c1ccco1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccco1 [6*]C(=O)C([8*])O [14*]c1cccs1
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<CANONICAL>
Cc1ccccc1COC(=O)Nc1ccccc1C(F)(F)F
<RANDOMIZED>
c1c(C)c(ccc1)COC(Nc1c(C(F)(F)F)cccc1)=O
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<SMILES>
CCOC(=O)c1sc2cccc(F)c2c1CSc1nnc(CC2CCS(=O)(=O)C2)o1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S1(=O)CCC(Cc2nnc(SCc3csc4ccccc34)o2)C1
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<CANONICAL>
COc1ccc(CNC(=O)c2ccc(C)n(-c3cccc(Br)c3)c2=O)cc1
<RANDOMIZED>
c1(=O)c(ccc(n1-c1cccc(c1)Br)C)C(=O)NCc1ccc(cc1)OC
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<SMILES>
COC(=O)c1cc(CNC(=O)C=Cc2ccc(Oc3cccnc3)c(F)c2)ccc1OC
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C=Cc1ccc(Oc2cccnc2)cc1)NCc1ccccc1
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<SMILES>
Cc1ccc(C#CCCCCCCCCNc2ccc(C(=O)OC(CC(=O)[O-])C(=O)[O-])cc2)s1
<RANDOM_SMILES>
C(#Cc1sc(cc1)C)CCCCCCCCNc1ccc(C(OC(C([O-])=O)CC(=O)[O-])=O)cc1 O=C(OC(CC([O-])=O)C([O-])=O)c1ccc(cc1)NCCCCCCCCC#Cc1ccc(C)s1 c1cc(ccc1C(OC(CC([O-])=O)C(=O)[O-])=O)NCCCCCCCCC#Cc1sc(cc1)C
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring2][#B... |
<CANONICAL>
C[NH2+]C(CC[NH+]1CCC(C)CC1C)c1ccc(Br)cc1Cl
<RANDOMIZED>
C(C([NH2+]C)c1c(cc(Br)cc1)Cl)C[NH+]1CCC(CC1C)C
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<SMILES>
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CO)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCc1ccccc1)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCc1ccccc1
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<CANONICAL>
C[NH+]=C(NCC(c1cccs1)[NH+]1CCCC1)NCC1(c2ccc(F)cc2)CCOCC1
<RANDOMIZED>
s1c(C(CNC(NCC2(CCOCC2)c2ccc(F)cc2)=[NH+]C)[NH+]2CCCC2)ccc1
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<SMILES>
Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1NC(=O)C(C)[NH+]1CCC(C(=O)NC(C)C(=O)Nc2c(C)cccc2C(=O)N2CCCCC2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH+]1CCC(C(=O)NCC(=O)Nc2ccccc2C(=O)N2CCCCC2)CC1)Nc1cccc(C(=O)NCc2ccccc2)c1
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<SMILES>
CCC(NC(=O)CCC[NH3+])c1cccc(Cl)c1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [16*]c1cccc(Cl)c1 [1*]C(=O)CCC[NH3+] [4*]C([8*])CC
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<CANONICAL>
COc1ccccc1C(=O)N1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1
<RANDOMIZED>
O(C)c1ccccc1C(N1CCN(CC1)c1oc(-c2ccco2)nc1S(c1ccc(Cl)cc1)(=O)=O)=O
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<SMILES>
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc(-c3ccc(OC)cc3)c(C)s2)ccc1C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1
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<SMILES>
CCC(O)C1CC(C(C)(C)OC(C)=O)C(n2c(=O)sc3c(=O)nc(N)[nH]c32)O1
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1nc[nH]c2c1sc(=O)n2C1CCCO1
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<SMILES>
CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2ccncc2)C(C)=O)cc1C(C)(C)C
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c([16*])c1 [8*]C(C)(C)C [1*]C(C)=O [3*]O[3*] [4*]C[8*] [5*]N([5*])[5*] [16*]c1ccncc1 [1*]C([6*])=O [4*]CCCCCCCCCCCCCC
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<SMILES>
CC(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCc1ccccc1)C(=O)NC(CCCC[NH+]=C(C)N)C(=O)Nc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)[O-])cc1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])CC(C)C [1*]C(=O)C([4*])CCCC[NH+]=C(C)N [1*]C([6*])=O [1*]C(C)=O [3*]O[3*] [16*]c1ccc([16*])cc1 [5*]N1CCCC1[13*] [1*]C(=O)C([4*])CC[8*] [5*]N[5*] ... |
<CANONICAL>
O=c1[nH]c2cc(Cl)ccc2n1C1CC[NH+](C2C=CC(c3ccc(F)cc3F)(c3ccc(F)cc3F)CC2)CC1
<RANDOMIZED>
c1cc2n(C3CC[NH+](CC3)C3CCC(c4ccc(cc4F)F)(C=C3)c3c(cc(cc3)F)F)c(=O)[nH]c2cc1Cl
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<SMILES>
Cc1noc(C(C)[NH+]2CCN(C(=O)c3cnc4ccccc4c3C)CC2)n1
<RANDOM_SMILES>
N1(C(=O)c2cnc3ccccc3c2C)CC[NH+](C(C)c2onc(C)n2)CC1 o1c(C([NH+]2CCN(CC2)C(=O)c2c(c3ccccc3nc2)C)C)nc(C)n1 c12ccccc1ncc(C(N1CC[NH+](C(C)c3onc(n3)C)CC1)=O)c2C
<SELFIES>
[C][C][=N][O][C][Branch2][Ring2][Ring2][C][Branch1][C][C][NH1+1][C][C][N][Bran... |
<SMILES>
CC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
<RANDOM_SMILES>
c1cc(NC(C)=O)ccc1-c1c(nc(N)nc1N)COCc1ccccc1 c1(NC(=O)C)ccc(cc1)-c1c(COCc2ccccc2)nc(N)nc1N n1c(COCc2ccccc2)c(c(nc1N)N)-c1ccc(NC(C)=O)cc1
<SELFIES>
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][Branch1][C][N][N][=C][Branch... |
<SMILES>
CN1C(=O)N(C(Cl)(Cl)C(Cl)Cl)P1(Cl)(Cl)Cl
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1NPN1
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<SMILES>
CCCC1CC(C[NH3+])(N(C)CCOCC2CC2)CCO1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [3*]O[3*] [4*]C1([15*])CCOC([13*])C1 [4*]CC[4*] [4*]C[8*] [5*]N([5*])C [8*]CCC [8*]C[NH3+]
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<SMILES>
O=C(c1ccc2c(c1)CCC2n1cc2cccc(Cl)c2c1O)N1CCC2(CCN(c3cc[nH+]cc3)CC2)C1
<RANDOM_SMILES>
C1c2cc(C(=O)N3CCC4(CCN(CC4)c4cc[nH+]cc4)C3)ccc2C(n2cc3c(c(ccc3)Cl)c2O)C1 Clc1c2c(ccc1)cn(C1c3c(CC1)cc(cc3)C(=O)N1CC3(CCN(c4cc[nH+]cc4)CC3)CC1)c2O c1c2cccc(Cl)c2c(n1C1CCc2cc(ccc21)C(=O)N1CC2(CC1)CCN(CC2)c1cc[nH+]cc1)O
<SELFI... |
<SMILES>
Cc1nn(C(C)C[NH2+]C2CCCC2)c(C)c1Br
<BRICS>
[MASK]
<ANSWER>
[4*]CC([8*])C [9*]n1nc(C)c(Br)c1C [15*]C1CCCC1 [5*][NH2+][5*]
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<SMILES>
C=CCn1c(CC)nc(-c2cccc(Cl)c2)c1N
<BRICS>
[MASK]
<ANSWER>
[8*]CC=C [16*]c1cccc(Cl)c1 [8*]CC [9*]n1c([14*])nc([14*])c1N
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<SMILES>
CC1CCN(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)CC1n1ccnc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccc2c(c1)Cc1ccccc1-2)N1CCCC(n2ccnc2)C1
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<CANONICAL>
N#Cc1ccc(C(NS(=O)(=O)c2cc3sc(CN=[N+]=[N-])cc3s2)P(=O)([O-])[O-])cc1F
<RANDOMIZED>
c12sc(S(=O)(NC(P([O-])([O-])=O)c3ccc(C#N)c(F)c3)=O)cc2sc(CN=[N+]=[N-])c1
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<SMILES>
Cc1nc2sc(C(c3ccccc3Cl)[NH+]3CCCC(C)C3)c(O)n2n1
<BRICS>
[MASK]
<ANSWER>
[4*]C([8*])[8*] [5*][NH+]1CCCC(C)C1 [16*]c1ccccc1Cl [14*]c1sc2nc(C)nn2c1O
|
<CANONICAL>
[NH3+]CCCCC([NH3+])C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]
<RANDOMIZED>
O=C(C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(CNC(C([NH3+])CCCC[NH3+])=O)=O)Cc1ccc(cc1)O)[O-]
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<SMILES>
CCCNc1nnc(SC(C)C(=O)Nc2ccc(Cl)cn2)s1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CSc1nncs1)Nc1ccccn1
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<SMILES>
CCCCSCC(C)C(O)C(C)C(=O)SC(C)(C)C
<RANDOM_SMILES>
C(O)(C(C)C(=O)SC(C)(C)C)C(CSCCCC)C C(C(C(C(C(=O)SC(C)(C)C)C)O)C)SCCCC C(CC)CSCC(C(O)C(C(=O)SC(C)(C)C)C)C
<SELFIES>
[C][C][C][C][S][C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][=Branch1][C][=O][S][C][Branch1][C][C][Branch1][C][C][C]
<BRICS>
[11... |
<CANONICAL>
OC1(Cc2sccc2Br)C2CC3CC(C2)CC1C3
<RANDOMIZED>
C12CC3CC(CC(C3)C2(O)Cc2c(Br)ccs2)C1
|
<SMILES>
CC(CCS(C)=O)Nc1ncc(C(=O)[O-])cc1Cl
<RANDOM_SMILES>
[O-]C(c1cnc(c(Cl)c1)NC(C)CCS(C)=O)=O O=S(C)CCC(Nc1ncc(C([O-])=O)cc1Cl)C [O-]C(c1cnc(c(Cl)c1)NC(CCS(=O)C)C)=O
<SELFIES>
[C][C][Branch1][Branch2][C][C][S][Branch1][C][C][=O][N][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][... |
<SMILES>
COC(=O)CC(C)(C[NH3+])c1ccc(Br)cc1Cl
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(Br)cc1Cl [3*]OC [1*]C(=O)CC([8*])(C)C[NH3+]
|
<SMILES>
Cc1ccc(CN2CCC(C)[NH2+]CC2CC#N)cc1
<RANDOM_SMILES>
c1cc(ccc1CN1CCC(C)[NH2+]CC1CC#N)C c1(ccc(cc1)CN1CCC(C)[NH2+]CC1CC#N)C c1cc(CN2C(C[NH2+]C(C)CC2)CC#N)ccc1C
<SELFIES>
[C][C][=C][C][=C][Branch1][P][C][N][C][C][C][Branch1][C][C][NH2+1][C][C][Ring1][Branch2][C][C][#N][C][=C][Ring2][Ring1][C]
<BRICS>
[16*]c1ccc... |
<SMILES>
COc1ccc(C(CC(C)C)NC(=S)Nc2ccccc2F)cc1
<BRICS>
[MASK]
<ANSWER>
[3*]OC [16*]c1ccc([16*])cc1 [5*]NC(=S)N[5*] [4*]C([8*])CC(C)C [16*]c1ccccc1F
|
<SMILES>
CCOC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1c(-n2cccc2)c[nH]n1-c1ccccc1
|
<SMILES>
O=C(COC(=O)c1cn2ccccc2[nH+]1)Nc1c(F)cccc1F
<RANDOM_SMILES>
c1c(F)c(c(F)cc1)NC(=O)COC(=O)c1cn2c(cccc2)[nH+]1 O=C(Nc1c(cccc1F)F)COC(=O)c1cn2ccccc2[nH+]1 n12ccccc2[nH+]c(c1)C(=O)OCC(=O)Nc1c(F)cccc1F
<SELFIES>
[O][=C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=... |
<SMILES>
Oc1cc(-c2cccs2)cc2c1OCC[NH+](Cc1ccc(F)cc1)C2
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]1CCOc2c(O)cc([16*])cc2C1 [4*]C[8*] [16*]c1ccc(F)cc1 [14*]c1cccs1
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<CANONICAL>
CCC(C)[NH+](CC)C(C)C(N)=O
<RANDOMIZED>
NC(C([NH+](C(CC)C)CC)C)=O
|
<SMILES>
O=C([O-])CSCC(=O)NC1COC1
<RANDOM_SMILES>
C([O-])(=O)CSCC(NC1COC1)=O [O-]C(=O)CSCC(NC1COC1)=O S(CC([O-])=O)CC(=O)NC1COC1
<SELFIES>
[O][=C][Branch1][C][O-1][C][S][C][C][=Branch1][C][=O][N][C][C][O][C][Ring1][Ring2]
<BRICS>
[4*]CC(=O)[O-] [11*]S[11*] [5*]N[5*] [15*]C1COC1 [1*]C(=O)C[4*]
<SCAFFOLD>
C1COC1
<T... |
<SMILES>
Cc1ccc(-c2ccc(C(=O)NCCCC(=O)[O-])s2)o1
<RANDOM_SMILES>
c1(-c2oc(cc2)C)sc(C(NCCCC(=O)[O-])=O)cc1 C(CNC(c1sc(-c2ccc(C)o2)cc1)=O)CC(=O)[O-] O=C(CCCNC(=O)c1ccc(-c2oc(cc2)C)s1)[O-]
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O]... |
<CANONICAL>
COc1cccc(CCC[NH+](CCCO)Cc2ccccn2)c1
<RANDOMIZED>
C(C[NH+](Cc1ccccn1)CCCc1cccc(OC)c1)CO
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<SMILES>
CC(C)CN(CCC(N)=[NH+]O)S(=O)(=O)c1ccccc1
<RANDOM_SMILES>
c1ccccc1S(=O)(N(CCC(=[NH+]O)N)CC(C)C)=O C(=[NH+]O)(CCN(CC(C)C)S(=O)(=O)c1ccccc1)N CC(C)CN(CCC(=[NH+]O)N)S(c1ccccc1)(=O)=O
<SELFIES>
[C][C][Branch1][C][C][C][N][Branch1][=Branch2][C][C][C][Branch1][C][N][=NH1+1][O][S][=Branch1][C][=O][=Branch1][C][=O][C... |
<SMILES>
CC(C)(CCC[NH3+])CN=C1NS(=O)(=O)c2ccccc21
<BRICS>
[MASK]
<ANSWER>
CC(C)(CCC[NH3+])CN=C1NS(=O)(=O)c2ccccc21
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<SMILES>
COc1cccc(OC)c1-c1cc(Cl)nc(C(C)(C)C)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2ccncn2)cc1
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<SMILES>
COc1ccc(CCNC(=O)COc2c(Cl)cc(Cl)cc2Cl)cc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COc1ccccc1)NCCc1ccccc1
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<CANONICAL>
Cc1ccccc1OCc1ccc(C=CC(=O)c2ccc(Cc3ccccc3)s2)o1
<RANDOMIZED>
C(C=Cc1ccc(COc2ccccc2C)o1)(=O)c1ccc(s1)Cc1ccccc1
|
<SMILES>
CC(NC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(C)c1=O)C12CC3CC(CC(C3)C1)C2
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O
|
<CANONICAL>
CCc1cc(C(=O)N2CC[NH+](CC(=O)NC(C)C)CC2)sc1C
<RANDOMIZED>
C(C)(C)NC(C[NH+]1CCN(C(c2sc(C)c(c2)CC)=O)CC1)=O
|
<SMILES>
O=C([O-])c1ccccc1C=Nn1c(CCc2ccccc2)nnc1SCc1ccccc1Cl
<RANDOM_SMILES>
c1cc(ccc1)CCc1nnc(SCc2c(Cl)cccc2)n1N=Cc1c(cccc1)C([O-])=O c1cc(CCc2n(c(SCc3c(cccc3)Cl)nn2)N=Cc2c(C([O-])=O)cccc2)ccc1 c1cc(ccc1)CCc1n(c(SCc2ccccc2Cl)nn1)N=Cc1ccccc1C(=O)[O-]
<SELFIES>
[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Br... |
<SMILES>
CCC(NC(=O)CC1CCC[NH2+]C1)c1ccccc1OC
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [1*]C(=O)C[8*] [5*]N[5*] [15*]C1CCC[NH2+]C1 [4*]C([8*])CC [3*]OC
|
<SMILES>
CC(C)(C)CCC(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
<SCAFFOLD>
[MASK]
<ANSWER>
c1ncc2ncn(C3CCCO3)c2n1
|
<SMILES>
Cc1cc([N+](=O)[O-])c(Cl)cc1NCCCc1cn[nH]c1C
<BRICS>
[MASK]
<ANSWER>
[4*]CCC[8*] [5*]N[5*] [16*]c1cn[nH]c1C [16*]c1cc(Cl)c([N+](=O)[O-])cc1C
|
<CANONICAL>
COc1nccc(-c2ccc3nc(Nc4cc(C[NH+]5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1
<RANDOMIZED>
c12c([nH]c(Nc3cc(ccn3)C[NH+]3CCN(C(=O)CC(F)(F)F)CC3)n2)cc(-c2nc(ncc2)OC)cc1
|
<SMILES>
N#Cc1ccccc1NS(=O)(=O)c1ccc(Br)cc1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [12*]S(=O)(=O)c1ccc(Br)cc1 [16*]c1ccccc1C#N
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<SMILES>
O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc2ccc(Cl)cc2s1 [16*]c1ccc([16*])c([N+](=O)[O-])c1 [5*]N[5*] [5*]N1CCOCC1 [1*]C([6*])=O
|
<CANONICAL>
CCCc1ccccc1NC(=O)C1(C[NH3+])CCCCCC1
<RANDOMIZED>
c1(NC(C2(CCCCCC2)C[NH3+])=O)ccccc1CCC
|
<CANONICAL>
Nc1ccc(C(=O)NCCOC2CCCC2)c(N)c1
<RANDOMIZED>
Nc1ccc(C(=O)NCCOC2CCCC2)c(N)c1
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<SMILES>
O=C(NCCCCC(=O)N1CCC2C1C(=O)CN2C(=O)Cc1cccnc1)c1ccc(-c2cccs2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCCCC(=O)N1CCC2C1C(=O)CN2C(=O)Cc1cccnc1)c1ccc(-c2cccs2)cc1
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<SMILES>
COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCc3ccc(C[NH+](C)C)cc3CC2)c(C)c1
<RANDOM_SMILES>
C(OCC(N1CCc2c(CC1)cc(C[NH+](C)C)cc2)=O)CN(S(c1c(C)cc(OC)cc1C)(=O)=O)C S(c1c(cc(cc1C)OC)C)(=O)(=O)N(C)CCOCC(N1CCc2ccc(C[NH+](C)C)cc2CC1)=O c1(c(cc(OC)cc1C)C)S(=O)(=O)N(C)CCOCC(=O)N1CCc2c(CC1)ccc(C[NH+](C)C)c2
<SELFIES>
[C][O]... |
<CANONICAL>
COc1ccc(NC(=O)C(c2ccc3c(c2)OCO3)N(Cc2ccccc2F)C(=O)Cn2nnc3ccccc32)c(OC)c1
<RANDOMIZED>
c1ccc(CN(C(=O)Cn2nnc3ccccc23)C(C(=O)Nc2c(cc(cc2)OC)OC)c2ccc3OCOc3c2)c(F)c1
|
<SMILES>
Nc1nc2c(C(F)F)cccc2o1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2ocnc2c1
|
<CANONICAL>
OC1CC2OCCC(OCc3ccccc3)C2OC1C1CC(Cl)C2OC(COCc3ccccc3)C(OCc3ccccc3)CC2O1
<RANDOMIZED>
c1ccc(COC2C3C(OCC2)CC(C(O3)C2OC3CC(C(COCc4ccccc4)OC3C(Cl)C2)OCc2ccccc2)O)cc1
|
<SMILES>
Clc1ccc(NCc2cn3cc(Cl)ccc3[nH+]2)c(I)c1
<RANDOM_SMILES>
N(c1c(cc(Cl)cc1)I)Cc1cn2c([nH+]1)ccc(c2)Cl C(Nc1c(cc(Cl)cc1)I)c1cn2cc(ccc2[nH+]1)Cl [nH+]1c2ccc(Cl)cn2cc1CNc1ccc(Cl)cc1I
<SELFIES>
[Cl][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=NH1+1][Ring1]... |
<SMILES>
CCOC(=O)C(C(=O)OCC)c1ccc(OC2CCN(C(=O)OC(C)(C)C)C2)cc1
<RANDOM_SMILES>
c1(ccc(OC2CCN(C2)C(=O)OC(C)(C)C)cc1)C(C(=O)OCC)C(OCC)=O C(=O)(N1CCC(Oc2ccc(C(C(=O)OCC)C(OCC)=O)cc2)C1)OC(C)(C)C C1(Oc2ccc(C(C(OCC)=O)C(=O)OCC)cc2)CN(C(OC(C)(C)C)=O)CC1
<SELFIES>
[C][C][O][C][=Branch1][C][=O][C][Branch1][Branch2][C][=Branc... |
<CANONICAL>
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C4CC(=O)N(C5CC5)C4=O)CC3)cc21
<RANDOMIZED>
c1c2n(cc(c(c2cc(c1N1CC[NH+](C2CC(=O)N(C2=O)C2CC2)CC1)F)=O)C([O-])=O)CC
|
<SMILES>
CC(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2C1
<RANDOM_SMILES>
c1c2CCN(Cc2cc(S(=O)(=O)Nc2cc(cc(C)c2)C)c1)C(C)=O c1c(ccc2CCN(C(=O)C)Cc12)S(=O)(Nc1cc(C)cc(c1)C)=O c1(NS(=O)(=O)c2ccc3CCN(Cc3c2)C(=O)C)cc(cc(c1)C)C
<SELFIES>
[C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C]... |
<CANONICAL>
CC[NH2+]C(c1cscc1Br)C1(N(C)C)CCCC1
<RANDOMIZED>
c1c(c(C(C2(N(C)C)CCCC2)[NH2+]CC)cs1)Br
|
<SMILES>
CC([NH2+]CC1(c2ccc(F)cc2)CCOCC1)C(=O)NCCc1cccs1
<RANDOM_SMILES>
[NH2+](CC1(c2ccc(F)cc2)CCOCC1)C(C)C(NCCc1cccs1)=O O1CCC(c2ccc(F)cc2)(C[NH2+]C(C)C(=O)NCCc2sccc2)CC1 C([NH2+]CC1(c2ccc(cc2)F)CCOCC1)(C)C(NCCc1sccc1)=O
<SELFIES>
[C][C][Branch2][Ring1][Branch2][NH2+1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F... |
<SMILES>
CC1(C)CCCC(Nc2ccc(OC(F)F)c(F)c2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(NC2CCCCCC2)cc1
|
<SMILES>
CCCCCCCCC[N+](C)(C)CCC[N+](C)(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
CCC(C[NH3+])C(=O)NC(C)c1ccc(C(C)C)cc1
<RANDOM_SMILES>
c1(ccc(C(C)NC(=O)C(C[NH3+])CC)cc1)C(C)C CC(C)c1ccc(C(C)NC(C(C[NH3+])CC)=O)cc1 C(C)(C)c1ccc(cc1)C(NC(C(CC)C[NH3+])=O)C
<SELFIES>
[C][C][C][Branch1][Ring1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C... |
<CANONICAL>
CC(C)(C)c1nsc(NC2CC(Cl)C2)n1
<RANDOMIZED>
C1(CC(C1)Nc1nc(C(C)(C)C)ns1)Cl
|
<CANONICAL>
CN(c1ccccc1CC[NH3+])C1CCCCC1
<RANDOMIZED>
C1(CCCCC1)N(c1c(cccc1)CC[NH3+])C
|
<SMILES>
CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CNS(=O)(=O)c1ccccc1)Nc1ccnn1-c1ccccc1
|
<SMILES>
COCC(Br)CN(C)c1ccc(C(F)(F)F)cc1F
<BRICS>
[MASK]
<ANSWER>
[8*]C(F)(F)F [5*]N([5*])C [4*]CC(Br)C[4*] [16*]c1ccc([16*])c(F)c1 [3*]OC
|
<SMILES>
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC(c1ccc2c(c1)OCCO2)C(C)C
<RANDOM_SMILES>
O1c2ccc(cc2OCC1)C(C(C)C)NC(=O)CCc1c(n2c(c(C#N)cn2)nc1C)C C(Cc1c(C)n2c(c(cn2)C#N)nc1C)C(=O)NC(C(C)C)c1ccc2OCCOc2c1 n1c2n(c(C)c(c1C)CCC(=O)NC(C(C)C)c1cc3OCCOc3cc1)ncc2C#N
<SELFIES>
[C][C][=N][C][=C][Branch1][Ring1][C][#N][C][=N][N][Ring1][... |
<SMILES>
COc1ccc(CCN(C)C(=O)Nc2ccc(C)c(C)c2)cc1
<RANDOM_SMILES>
COc1ccc(CCN(C)C(=O)Nc2cc(c(C)cc2)C)cc1 N(C)(CCc1ccc(OC)cc1)C(Nc1ccc(C)c(C)c1)=O N(C)(C(=O)Nc1ccc(C)c(c1)C)CCc1ccc(cc1)OC
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C]... |
<SMILES>
CC(C)NC(=O)Cc1ccc(CNc2c(Cl)ccc3c2CC[NH2+]CC3)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1c(Cl)ccc2c1CC[NH2+]CC2 [1*]C(=O)C[8*] [16*]c1ccc([16*])cc1 [4*]C(C)C [5*]N[5*] [4*]C[8*]
|
<SMILES>
C1=CC(C=Cc2ccccc2)(C=Cc2ccccc2)CC=C1c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[15*]C1([15*])C=CC(c2ccccc2)=CC1 [7*]C[8*] [16*]c1ccccc1
|
<CANONICAL>
O=C1CCC(=O)N1C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
<RANDOMIZED>
C1CN(S(c2ccc(Cl)cc2)(=O)=O)CCC1N1C(=O)CCC1=O
|
<SMILES>
C=Cc1ccc(S(=O)(=O)N2CCN(N(C)C3CCN(c4cc[nH+]cc4)CC3)C(=O)C2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc[nH+]cc1 [5*]N1CCC(N(C)N2CCN([5*])CC2=O)CC1 [12*]S(=O)(=O)c1ccc(C=C)cc1
|
<SMILES>
COc1cc2ncn(CCCC(=O)N3CC[NH+](CC(=O)N4CCCCC4C)CC3)c(=O)c2cc1OC
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCCn1cnc2ccccc2c1=O)N1CC[NH+](CC(=O)N2CCCCC2)CC1
|
<SMILES>
O=C([O-])CCCC=CCC1C(=O)CC(OC2CCCCO2)C1C=CC(OC1CCCCO1)C1Oc2ccccc2O1
<RANDOM_SMILES>
c1cccc2OC(Oc12)C(C=CC1C(OC2CCCCO2)CC(C1CC=CCCCC([O-])=O)=O)OC1OCCCC1 C1(OC2OCCCC2)CC(=O)C(C1C=CC(C1Oc2ccccc2O1)OC1OCCCC1)CC=CCCCC([O-])=O C1(=O)C(CC=CCCCC(=O)[O-])C(C(OC2CCCCO2)C1)C=CC(C1Oc2ccccc2O1)OC1OCCCC1
<SELFIES>
[O][=C... |
<SMILES>
COc1ccc2oc(C(C)NC(=O)N3CC4COCC(C3)O4)c(C)c2c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1cc2ccccc2o1)N1CC2COCC(C1)O2
|
<SMILES>
Cc1nc(C(=O)N(CC(=O)[O-])Cc2ccccc2)cs1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccccc1)c1cscn1
|
<CANONICAL>
CC[NH2+]Cc1c(Cl)cccc1Oc1ccc(Br)cc1Cl
<RANDOMIZED>
O(c1ccc(Br)cc1Cl)c1c(c(Cl)ccc1)C[NH2+]CC
|
<SMILES>
CCOc1ccc(C2=C(O)C(=O)N(c3cc(F)ccc3F)C2c2cc(OC)c([O-])c([N+](=O)[O-])c2)cc1
<RANDOM_SMILES>
[O-][N+](=O)c1c([O-])c(OC)cc(C2C(c3ccc(cc3)OCC)=C(O)C(=O)N2c2c(F)ccc(c2)F)c1 c1(cc(OC)c(c([N+]([O-])=O)c1)[O-])C1C(c2ccc(OCC)cc2)=C(O)C(=O)N1c1cc(F)ccc1F C1(C(c2ccc(cc2)OCC)=C(O)C(=O)N1c1c(ccc(F)c1)F)c1cc(OC)c(c(c1)[N+... |
<SMILES>
CC[NH+](CC)CCNn1c2cc(Cl)ccc2c(C)[n+]1[O-]
<BRICS>
[MASK]
<ANSWER>
[4*]CC [4*]CCNn1c2cc(Cl)ccc2c(C)[n+]1[O-] [5*][NH+]([5*])[5*]
|
<SMILES>
CCCCCCC(=O)N(CC[NH+](C)C)C(C)c1nc2cc(Cl)ccc2c(=O)n1CC
<RANDOM_SMILES>
C(CCC(N(CC[NH+](C)C)C(c1n(c(c2ccc(Cl)cc2n1)=O)CC)C)=O)CCC C(CCC)CCC(N(C(c1n(c(=O)c2c(cc(Cl)cc2)n1)CC)C)CC[NH+](C)C)=O C(CC(=O)N(CC[NH+](C)C)C(C)c1nc2c(ccc(c2)Cl)c(=O)n1CC)CCCC
<SELFIES>
[C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][B... |
<CANONICAL>
CC(C)CC(NC(=O)c1cc2ccccc2o1)C(=O)NC1CCC(=O)N(C)CC1=O
<RANDOMIZED>
C(CC(C)C)(C(=O)NC1CCC(N(C)CC1=O)=O)NC(=O)c1oc2ccccc2c1
|
<CANONICAL>
C=CCP(Br)(N1CCCCC1)(N1CCCCC1)N1CCCCC1
<RANDOMIZED>
C1CCN(P(N2CCCCC2)(N2CCCCC2)(CC=C)Br)CC1
|
<CANONICAL>
COC1COCCC1[NH2+]C1CCC(C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)(C(C)C)C1
<RANDOMIZED>
C1C([NH2+]C2C(OC)COCC2)CC(C(C)C)(C(=O)N2CCN(CC2)c2cc(ncn2)C(F)(F)F)C1
|
<SMILES>
O=C(OCc1ccc(Cl)cc1Cl)c1ccccc1C(=O)c1ccccc1
<RANDOM_SMILES>
c1cccc(C(=O)c2c(cccc2)C(=O)OCc2c(Cl)cc(cc2)Cl)c1 c1c(c(C(c2ccccc2)=O)ccc1)C(=O)OCc1ccc(Cl)cc1Cl c1c(cccc1)C(c1ccccc1C(=O)OCc1c(cc(cc1)Cl)Cl)=O
<SELFIES>
[O][=C][Branch1][#C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][C][=... |
<SMILES>
CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(C)Cn1cnc2c(N)nc(N)nc21)Oc1cccc2ccccc12
<BRICS>
[MASK]
<ANSWER>
[3*]OCP(=O)(O[3*])O[3*] [4*]CCCCCCCCCCCCCCCC [4*]CCC[4*] [16*]c1cccc2ccccc12 [3*]O[3*] [4*]C(C)C[8*] [9*]n1cnc2c(N)nc(N)nc21
|
<SMILES>
CCOC1CC(CC([NH2+]C)c2ccnn2C)C1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(CCC2CCC2)[nH]n1
|
<CANONICAL>
CN(C)c1nc(=O)n(C2C=CCC2)c(=O)n1C
<RANDOMIZED>
C1C(n2c(=O)n(c(N(C)C)nc2=O)C)C=CC1
|
<SMILES>
C[NH+]=C(NCCNC(=O)c1ccccc1F)NC1CCN(c2ncccc2F)C1
<BRICS>
[MASK]
<ANSWER>
[5*]NC(N[5*])=[NH+]C [5*]N1CCC([15*])C1 [5*]N[5*] [4*]CC[4*] [1*]C([6*])=O [14*]c1ncccc1F [16*]c1ccccc1F
|
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