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<CANONICAL>
COc1cc(Br)c(OCc2csc(C(=O)[O-])n2)cc1Br
<RANDOMIZED>
s1cc(nc1C(=O)[O-])COc1cc(c(OC)cc1Br)Br
|
<CANONICAL>
O=C(Nc1ccc2c(c1)OCCO2)C(C1CC1)n1c(=O)c(-c2ccccc2)nc2ccccc21
<RANDOMIZED>
c12OCCOc2cc(NC(=O)C(C2CC2)n2c3ccccc3nc(c2=O)-c2ccccc2)cc1
|
<SMILES>
CC1=C(C(=O)NCCCOCC2CCOC2)CCCO1
<RANDOM_SMILES>
O(CCCNC(=O)C1=C(C)OCCC1)CC1CCOC1 C1OCCC1COCCCNC(=O)C1CCCOC=1C C(CCOCC1CCOC1)NC(=O)C1CCCOC=1C
<SELFIES>
[C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][O][C][C][C][C][O][C][Ring1][Branch1][C][C][C][O][Ring2][Ring1][Ring1]
<BRICS>
[4*]CCC[4*] [3*]O... |
<SMILES>
Cc1cnn(CC[NH+]2CC(C)C(Cl)C2)c1
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]1CC(C)C(Cl)C1 [4*]CC[8*] [9*]n1cc(C)cn1
|
<SMILES>
CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C
<RANDOM_SMILES>
c1ccc(c(c1)SCC(=O)N(Cc1ccc2OCCOc2c1)C)C(=O)OCC(C(C)(C)C)=O c1cc2c(OCCO2)cc1CN(C(=O)CSc1ccccc1C(OCC(=O)C(C)(C)C)=O)C c1cccc(SCC(N(C)Cc2cc3c(OCCO3)cc2)=O)c1C(=O)OCC(C(C)(C)C)=O
<SELFIES>
[C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=Bra... |
<SMILES>
O=C(CNc1ccccc1N1CCOCC1)N1CCc2ccccc2C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CNc1ccccc1N1CCOCC1)N1CCc2ccccc2C1
|
<SMILES>
CC(C(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1Cl)[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2ccc(Cl)cc2C(N)=O)CC1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [16*]c1ccc(Cl)cc1[16*] [5*][NH+]1CCC([15*])CC1 [6*]C(N)=O [5*]N1CCCC1[13*] [5*]N[5*] [16*]c1ccccc1 [16*]c1ccc(Cl)c([16*])c1 [1*]C([6*])=O
|
<SMILES>
COC(=O)CCC(NC(=O)Cc1ccccc1)ON
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
CCC(C)(C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(O)c1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])[8*] [3*]O[3*] [16*]c1ccc(O)cc1 [5*]N[5*] [16*]c1cccc(O)c1 [16*]c1ccccc1 [5*]N([5*])[5*] [1*]C(=O)C([4*])C[8*] [1*]C([1*])=O [4*]C(C)(C)C
|
<SMILES>
CC(=O)N1CCC(C(=O)NCCc2ccc3nc(C)oc3c2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCc1ccc2ncoc2c1)C1CCNCC1
|
<SMILES>
Cc1c(C(=O)NCCC[NH+](C)C)cccc1[N+](=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[5*][NH+](C)C [4*]CCC[4*] [5*]N[5*] [1*]C([6*])=O [16*]c1cccc([N+](=O)[O-])c1C
|
<SMILES>
NC(=O)CCN1C(=O)COc2ccc(Br)cc21
<BRICS>
[MASK]
<ANSWER>
NC(=O)CCN1C(=O)COc2ccc(Br)cc21
|
<SMILES>
O=C([O-])C1CCN(C(=O)Nc2ccc3c4c(cccc24)CC3)C1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCC([15*])C1 [16*]c1ccc2c3c(cccc13)CC2 [5*]N[5*] [1*]C([1*])=O [6*]C(=O)[O-]
|
<CANONICAL>
CCOc1ccc(C)cc1N(C)C
<RANDOMIZED>
CN(c1c(ccc(C)c1)OCC)C
|
<SMILES>
CCCCCN(C)c1nc(N)nc(-n2cncn2)n1
<BRICS>
[MASK]
<ANSWER>
[9*]n1cncn1 [14*]c1nc([14*])nc(N)n1 [4*]CCCCC [5*]N([5*])C
|
<SMILES>
COC(=O)C(O)C1(C[NH3+])CCC(C(C)C)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCCCC1
|
<SMILES>
c1ccc(N(c2ccc3c(c2)-c2ccccc2Oc2ccccc2-3)c2ccc3c(c2)-c2ccccc2-c2ccccc2C32c3ccccc3-c3c2ccc2oc4ccccc4c32)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(N(c2ccc3c(c2)-c2ccccc2Oc2ccccc2-3)c2ccc3c(c2)-c2ccccc2-c2ccccc2C32c3ccccc3-c3c2ccc2oc4ccccc4c32)cc1
|
<SMILES>
N#CC1=CCC(C2Nc3ccccc3C3[NH2+]CCC32)C=C1
<RANDOM_SMILES>
C1C(=CCC(C=1)C1C2C(c3c(cccc3)N1)[NH2+]CC2)C#N C1=CC(C2Nc3ccccc3C3[NH2+]CCC32)CC=C1C#N C12[NH2+]CCC1C(Nc1c2cccc1)C1CC=C(C#N)C=C1
<SELFIES>
[N][#C][C][=C][C][C][Branch2][Ring1][Ring2][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C][C][Ring1][... |
<SMILES>
Cc1nc(C(=O)N2CC3(CC3)CC2CNc2nc3ccc(F)cc3s2)c(-c2ccccc2)s1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ncsc1-c1ccccc1)N1CC2(CC2)CC1CNc1nc2ccccc2s1
|
<SMILES>
CCc1ccc(S(=O)(=O)C(N)C2CCOc3c(OCC(=O)[O-])cccc32)cc1
<BRICS>
[MASK]
<ANSWER>
[8*]CC [16*]c1ccc(S(=O)(=O)C(N)C2CCOc3c([16*])cccc32)cc1 [3*]O[3*] [4*]CC(=O)[O-]
|
<SMILES>
CCCNC(=O)c1c(N)sc2c1-c1ccccc1SC2
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [5*]N[5*] [4*]CCC [16*]c1c(N)sc2c1-c1ccccc1SC2
|
<SMILES>
Cc1c(NC(=O)C(C)[NH+]2CCC(C(=O)NCC(=O)Nc3nnc(C(C)C)s3)CC2)cccc1C(=O)NCC(C)C
<RANDOM_SMILES>
CC([NH+]1CCC(C(NCC(=O)Nc2nnc(C(C)C)s2)=O)CC1)C(Nc1cccc(c1C)C(NCC(C)C)=O)=O C1[NH+](C(C)C(=O)Nc2cccc(c2C)C(NCC(C)C)=O)CCC(C(NCC(Nc2nnc(s2)C(C)C)=O)=O)C1 n1nc(sc1NC(CNC(=O)C1CC[NH+](CC1)C(C)C(=O)Nc1cccc(c1C)C(=O)NCC(C)C)... |
<SMILES>
CC(C)(C)c1cc2n(n1)CC(CC(=O)[O-])C(=O)N2
<RANDOM_SMILES>
c1(C(C)(C)C)nn2c(c1)NC(=O)C(CC([O-])=O)C2 O=C1Nc2n(CC1CC([O-])=O)nc(C(C)(C)C)c2 O=C([O-])CC1C(=O)Nc2cc(nn2C1)C(C)(C)C
<SELFIES>
[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][Branch1][#Branch1][C][C][=Branch... |
<SMILES>
CC(C)Cc1c(C(=O)[O-])ccc(F)c1Br
<RANDOM_SMILES>
c1(c(c(CC(C)C)c(C([O-])=O)cc1)Br)F c1c(c(c(c(c1)F)Br)CC(C)C)C(=O)[O-] [O-]C(=O)c1ccc(c(c1CC(C)C)Br)F
<SELFIES>
[C][C][Branch1][C][C][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Br]
<BRICS>
[8*]CC(C)C [6*]... |
<SMILES>
CN(C)c1nccc(N2CCC(CN3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5[nH]4)CC3=O)CC2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CN(S(=O)(=O)c2cc3ccccc3[nH]2)CCN1CC1CCN(c2ccncn2)CC1
|
<SMILES>
CCNC(NCCc1ccc(C)cc1)=[NH+]CC(C)(O)c1ccsc1
<RANDOM_SMILES>
c1(ccc(CCNC(=[NH+]CC(O)(C)c2ccsc2)NCC)cc1)C c1(ccc(C)cc1)CCNC(NCC)=[NH+]CC(C)(c1cscc1)O c1cc(CCNC(NCC)=[NH+]CC(C)(c2cscc2)O)ccc1C
<SELFIES>
[C][C][N][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=NH1+1][C][C][Branch1]... |
<CANONICAL>
CCOC(C1CC1)C(Cc1cccc(Cl)c1)NN
<RANDOMIZED>
NNC(C(OCC)C1CC1)Cc1cc(Cl)ccc1
|
<SMILES>
C[NH+](C)CCOCC[NH2+]CC(=O)NC1CCOCC1
<BRICS>
[MASK]
<ANSWER>
[5*][NH+](C)C [3*]O[3*] [15*]C1CCOCC1 [5*]N[5*] [4*]CC[4*] [5*][NH2+][5*] [1*]C(=O)C[4*]
|
<SMILES>
Cc1cc(=O)n2c(=O)c(C#C[Si](C)(C)C)c(C)n12
<BRICS>
[MASK]
<ANSWER>
Cc1cc(=O)n2c(=O)c(C#C[Si](C)(C)C)c(C)n12
|
<SMILES>
O=[N+]([O-])c1ccccc1CC[NH2+]CCC1=CCCC1
<RANDOM_SMILES>
C1CC=C(CC[NH2+]CCc2ccccc2[N+](=O)[O-])C1 [O-][N+](c1ccccc1CC[NH2+]CCC1=CCCC1)=O [NH2+](CCc1c(cccc1)[N+](=O)[O-])CCC1CCCC=1
<SELFIES>
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C][C][=C][C][C][C][Ring1][Branch1]
<BR... |
<SMILES>
CN(C)S(=O)(=O)N(C)Cc1cc(Br)cs1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccsc1
|
<SMILES>
CC1c2ccccc2CCC1(C)C[NH+]1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [5*]N1CC[NH+]([5*])CC1 [15*]C1(C)CCc2ccccc2C1C [4*]C([8*])[8*] [4*]CC[4*] [16*]c1ccccc1 [4*]C[8*]
|
<CANONICAL>
Cc1ccccc1CNC(=O)c1ccnc(NC(C)C)n1
<RANDOMIZED>
c1(ccnc(NC(C)C)n1)C(=O)NCc1ccccc1C
|
<SMILES>
CNc1ccnc(NCc2ccncc2)n1
<BRICS>
[MASK]
<ANSWER>
[5*]NC [5*]N[5*] [4*]C[8*] [16*]c1ccncc1 [14*]c1ccnc([14*])n1
|
<SMILES>
COc1nn(CCC(=O)N2CCN(S(=O)(=O)c3cnn(C)c3C)CC2)cc1[N+](=O)[O-]
<RANDOM_SMILES>
C(CC(N1CCN(CC1)S(=O)(=O)c1c(n(C)nc1)C)=O)n1cc([N+]([O-])=O)c(OC)n1 n1(c(C)c(cn1)S(N1CCN(CC1)C(=O)CCn1nc(c(c1)[N+](=O)[O-])OC)(=O)=O)C c1(OC)nn(CCC(N2CCN(S(=O)(=O)c3c(n(nc3)C)C)CC2)=O)cc1[N+]([O-])=O
<SELFIES>
[C][O][C][=N][N][Branc... |
<SMILES>
CC(=O)CNC(=O)c1ccc(F)cc1I
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
Fc1ccc(C2=Nn3c(nnc3-c3ccc(Cl)c(Cl)c3)SC2)cc1
<BRICS>
[MASK]
<ANSWER>
[14*]c1nnc2n1N=C(c1ccc(F)cc1)CS2 [16*]c1ccc(Cl)c(Cl)c1
|
<SMILES>
Cc1cc(C[NH+]2CC(CCl)OCC2C)c2ccccc2n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c(C[NH+]3CCOCC3)ccnc2c1
|
<CANONICAL>
CON=C(CNC(=O)C1CC1)c1ccc(Cl)cc1
<RANDOMIZED>
N(=C(c1ccc(cc1)Cl)CNC(=O)C1CC1)OC
|
<CANONICAL>
CC([NH2+]C1CCC(=O)NC1=O)c1ccc(C(F)(F)F)cc1
<RANDOMIZED>
O=C1NC(CCC1[NH2+]C(C)c1ccc(C(F)(F)F)cc1)=O
|
<CANONICAL>
CC(C)(C)n1nnnc1SCc1cccc(C(=O)Nc2ccccc2)c1
<RANDOMIZED>
C(C)(C)(n1c(SCc2cccc(C(Nc3ccccc3)=O)c2)nnn1)C
|
<CANONICAL>
O=C(Nc1c[nH]c2ncc(Br)cc12)Oc1cnn(Cc2ccccc2F)c1
<RANDOMIZED>
c1ccc(Cn2ncc(c2)OC(Nc2c3c([nH]c2)ncc(c3)Br)=O)c(c1)F
|
<CANONICAL>
COC(=O)C(C)Nc1cnn(CC(N)=O)c1
<RANDOMIZED>
c1nn(cc1NC(C(=O)OC)C)CC(=O)N
|
<CANONICAL>
COC(=O)NC(C(=O)N1CCCC1c1c[nH+]c(-c2ccc3c(c2)cc2n3COc3cc(-c4c[nH+]c(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc3-2)[nH]1)C(C)C
<RANDOMIZED>
C(NC(OC)=O)(C(C)C)C(N1C(CCC1)c1c[nH+]c(-c2ccc3n4COc5cc(-c6[nH]c(C7CCCN7C(=O)C(NC(OC)=O)C(C)C)[nH+]c6)ccc5-c4cc3c2)[nH]1)=O
|
<SMILES>
Cc1cc(-c2ccc(F)cc2)ccc1N1CC[NH+](CC2(c3ccccc3)CC2)CC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1([15*])CC1 [16*]c1ccc([16*])c(C)c1 [16*]c1ccc(F)cc1 [5*]N1CC[NH+]([5*])CC1 [4*]C[8*] [16*]c1ccccc1
|
<SMILES>
CN1CCCc2cc(NC(=O)Cn3cc(N)nn3)ccc21
<RANDOM_SMILES>
c1n(nnc1N)CC(Nc1cc2CCCN(c2cc1)C)=O CN1CCCc2c1ccc(NC(Cn1nnc(N)c1)=O)c2 c12cc(NC(=O)Cn3cc(N)nn3)ccc2N(C)CCC1
<SELFIES>
[C][N][C][C][C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][N][N][=N][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2]... |
<SMILES>
CSc1ccccc1NC(=O)C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)C(NC(=S)Nc1ccccc1)c1ccccc1
|
<SMILES>
CCn1nc(C(=O)Nc2sc3c(c2C)CCCC3)c(=O)c2ccccc21
<RANDOM_SMILES>
C1CCCc2c1c(C)c(NC(=O)c1nn(c3ccccc3c1=O)CC)s2 c12c(c(NC(c3c(=O)c4ccccc4n(n3)CC)=O)sc1CCCC2)C Cc1c(NC(c2nn(CC)c3ccccc3c2=O)=O)sc2CCCCc12
<SELFIES>
[C][C][N][N][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][Branch1][C][=R... |
<SMILES>
CCSC=C(C(=O)ONc1ccc(F)c(F)c1)C(=O)ONc1ccc(F)c(F)c1
<RANDOM_SMILES>
Fc1c(F)ccc(NOC(C(C(=O)ONc2ccc(c(F)c2)F)=CSCC)=O)c1 O(Nc1cc(c(F)cc1)F)C(=O)C(=CSCC)C(=O)ONc1cc(c(cc1)F)F Fc1cc(NOC(=O)C(=CSCC)C(=O)ONc2ccc(c(F)c2)F)ccc1F
<SELFIES>
[C][C][S][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][N][C][=C][C][... |
<SMILES>
CCNc1nc(OC2CCCC2)c2ccsc2n1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCC1 [4*]CC [3*]O[3*] [5*]N[5*] [14*]c1nc([14*])c2ccsc2n1
|
<SMILES>
CCN(C(=O)CS(=O)c1nc2ccc(N)cc2s1)C1CC1
<BRICS>
[MASK]
<ANSWER>
[4*]CC [1*]C(=O)CS(=O)c1nc2ccc(N)cc2s1 [15*]C1CC1 [5*]N([5*])[5*]
|
<CANONICAL>
C[NH2+]C(C)c1ccc(N2CC(CO)OCC2C)cc1Br
<RANDOMIZED>
O1C(CO)CN(C(C)C1)c1ccc(c(Br)c1)C([NH2+]C)C
|
<SMILES>
CCCOC(=O)c1cccc(N2C(=O)C(O)=C(c3cccc(OCC)c3)C2c2ccncc2)c1
<BRICS>
[MASK]
<ANSWER>
[4*]CC [3*]O[3*] [16*]c1cccc([16*])c1 [10*]N1C(=O)C(O)=C(c2cccc([16*])c2)C1[13*] [4*]CCC [16*]c1ccncc1 [1*]C([6*])=O
|
<SMILES>
CNc1cccc(C(=O)NCc2ccncc2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccncc1)c1ccccn1
|
<SMILES>
CC(C)CCCCNC(=O)NCC1CCC(C(=O)[O-])CC1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [15*]C1CCC([15*])CC1 [4*]C[8*] [1*]C([1*])=O [6*]C(=O)[O-] [4*]CCCCC(C)C
|
<SMILES>
O=C(C=Cc1ccco1)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O
<RANDOM_SMILES>
c1(c([nH]c2ccc(Br)cc2c1-c1ccccc1)=O)C(C=Cc1occc1)=O [nH]1c2c(cc(cc2)Br)c(-c2ccccc2)c(c1=O)C(=O)C=Cc1ccco1 c1(C=CC(=O)c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)occc1
<SELFIES>
[O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][O][Ring1][Branch1][C][=C][... |
<SMILES>
C=CCN(CC=C)C(=O)C(C)NC(=O)c1cccc(-n2cnnn2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-n2cnnn2)cc1
|
<SMILES>
CC1(C)C(C(=O)C2C(c3ccccc3)C2(C)C)C1c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C1CC1c1ccccc1)C1CC1c1ccccc1
|
<SMILES>
CN(C)c1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1
<RANDOM_SMILES>
c1c(N(C)C)ccc(C(Nc2ccc(Nc3ccccc3)cc2)=O)c1 c1c(cccc1)Nc1ccc(cc1)NC(=O)c1ccc(N(C)C)cc1 N(c1ccc(C(=O)Nc2ccc(cc2)Nc2ccccc2)cc1)(C)C
<SELFIES>
[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Bra... |
<SMILES>
Cc1ccc(CNc2cccc(Cn3ccnc3)c2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CNc2cccc(Cn3ccnc3)c2)cc1
|
<SMILES>
CC(=O)c1cnnn1CC1(C)CCC1
<RANDOM_SMILES>
CC(c1n(CC2(CCC2)C)nnc1)=O C1CC(C)(Cn2nncc2C(=O)C)C1 O=C(c1cnnn1CC1(CCC1)C)C
<SELFIES>
[C][C][=Branch1][C][=O][C][=C][N][=N][N][Ring1][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][Branch1]
<BRICS>
[6*]C(C)=O [9*]n1nncc1[14*] [15*]C1(C)CCC1 [8*]C[8*]
<SCAFFOLD>
c1cn(... |
<SMILES>
Nc1nc(=O)c2nc(CNc3ccc(C(=O)NCC(=O)NCC(=O)On4c(O)ccc4O)cc3)cnc2[nH]1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CNC(=O)c1ccc(NCc2cnc3[nH]cnc(=O)c3n2)cc1)NCC(=O)On1cccc1
|
<SMILES>
CC[NH2+]C(C)C1CCCN(c2cc[nH+]cc2)C1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCCC([15*])C1 [4*]CC [4*]C([8*])C [5*][NH2+][5*] [16*]c1cc[nH+]cc1
|
<SMILES>
COCCNC(=O)c1c(F)cc(OCc2ccc(F)cc2)cc1F
<RANDOM_SMILES>
O(Cc1ccc(cc1)F)c1cc(c(c(F)c1)C(NCCOC)=O)F C(c1c(F)cc(OCc2ccc(cc2)F)cc1F)(=O)NCCOC COCCNC(c1c(cc(OCc2ccc(cc2)F)cc1F)F)=O
<SELFIES>
[C][O][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring... |
<SMILES>
COc1ccc(NCc2cc(Br)ccc2O)cc1O
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CNc2ccccc2)cc1
|
<SMILES>
Cc1ccc(N(CCC(=O)Nc2ccc(C#N)cc2)C(C)C)cc1
<RANDOM_SMILES>
c1(C)ccc(N(C(C)C)CCC(=O)Nc2ccc(C#N)cc2)cc1 C(=O)(Nc1ccc(cc1)C#N)CCN(C(C)C)c1ccc(cc1)C c1c(ccc(c1)N(C(C)C)CCC(=O)Nc1ccc(C#N)cc1)C
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][=N][N][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branc... |
<CANONICAL>
Fc1ccc2c(c1)CCC2Nc1cccc2[nH]ncc12
<RANDOMIZED>
c1(NC2c3c(CC2)cc(F)cc3)cccc2[nH]ncc21
|
<SMILES>
CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)c(Cl)c1
<RANDOM_SMILES>
CC[NH+](CCNC(c1cc(c(cc1)NC(COc1ccc(Cl)cc1)=O)Cl)=O)CC O=C(Nc1c(Cl)cc(C(NCC[NH+](CC)CC)=O)cc1)COc1ccc(cc1)Cl c1cc(c(cc1C(=O)NCC[NH+](CC)CC)Cl)NC(=O)COc1ccc(cc1)Cl
<SELFIES>
[C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C... |
<SMILES>
CCNC(C)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(N2CC[NH2+]CC2)cc1
|
<SMILES>
Cc1cc(NC(=O)NC(=O)c2c(F)cccc2F)ccc1SC(F)(F)C(F)F
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC(=O)c1ccccc1)Nc1ccccc1
|
<SMILES>
CCOC(=O)C1CCN(C(=O)c2cc(-c3ccc(OC)cc3OC)nn2-c2ccc(Cl)cc2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N1CCCCC1
|
<CANONICAL>
CCCC(C)(Oc1ccc(CCCn2ccc3cc(OS(C)(=O)=O)ccc32)cc1)C(=O)[O-]
<RANDOMIZED>
c12n(CCCc3ccc(OC(C)(CCC)C(=O)[O-])cc3)ccc1cc(cc2)OS(=O)(=O)C
|
<CANONICAL>
O=C(c1cnn(-c2ccccc2)c1)N1CCN(c2ccc(F)cc2)CC1
<RANDOMIZED>
N1(CCN(CC1)C(=O)c1cnn(-c2ccccc2)c1)c1ccc(F)cc1
|
<SMILES>
Cc1ccc(S(=O)(=O)[O-])c([Si](C)(C)C(C)C)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
CCCn1cncc1C(CO)Nc1cccc(Cl)c1
<RANDOM_SMILES>
c1c(C(CO)Nc2cccc(Cl)c2)n(CCC)cn1 C(Cn1c(C(Nc2cc(Cl)ccc2)CO)cnc1)C c1c(C(CO)Nc2cc(ccc2)Cl)n(CCC)cn1
<SELFIES>
[C][C][C][N][C][=N][C][=C][Ring1][Branch1][C][Branch1][Ring1][C][O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
<BRICS>
[4*]C([8*])CO [9*]n1... |
<SMILES>
Cc1nc(C(N)=O)cc(F)c1C(F)F
<RANDOM_SMILES>
C(c1cc(F)c(C(F)F)c(n1)C)(N)=O c1(nc(cc(F)c1C(F)F)C(=O)N)C NC(=O)c1cc(c(c(n1)C)C(F)F)F
<SELFIES>
[C][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch1][C][F][=C][Ring1][#Branch2][C][Branch1][C][F][F]
<BRICS>
[8*]C(F)F [14*]c1cc(F)c([16*])c(C)n1 [6*]C... |
<SMILES>
CCOc1ccc(N(CC(=O)NN=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)S(=O)(=O)c2ccccc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NN=Cc1ccc(-c2ccccc2)o1
|
<SMILES>
CCN(CC(C)(C)C[NH3+])c1cc(F)cc(C#N)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
COc1cc(C)c(SN2CCCCC2COCC(=O)NCc2ccccc2Oc2cnccn2)c(C)c1
<RANDOM_SMILES>
C1(COCC(NCc2ccccc2Oc2cnccn2)=O)N(Sc2c(C)cc(OC)cc2C)CCCC1 c1(ccccc1CNC(COCC1N(CCCC1)Sc1c(C)cc(cc1C)OC)=O)Oc1nccnc1 c1(Oc2nccnc2)c(cccc1)CNC(=O)COCC1N(Sc2c(C)cc(OC)cc2C)CCCC1
<SELFIES>
[C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][Ri... |
<SMILES>
Cc1ccccc1CNC(=O)c1ccc(Nc2ccccc2C)nn1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [14*]c1ccc([14*])nn1 [4*]C[8*] [1*]C([6*])=O [16*]c1ccccc1C
|
<CANONICAL>
CCOc1ccc(C(=O)Nc2ccccc2N2CCNC(=O)C2)cc1
<RANDOMIZED>
c1c(NC(c2ccc(cc2)OCC)=O)c(ccc1)N1CCNC(C1)=O
|
<SMILES>
CNc1ncnc(N)c1C(=N)c1ccc(Cl)c(O)c1
<BRICS>
[MASK]
<ANSWER>
[5*]NC [14*]c1ncnc(N)c1C(=N)c1ccc(Cl)c(O)c1
|
<CANONICAL>
Cc1nc(C(F)(F)F)nc(NCc2ccco2)c1C(=O)[O-]
<RANDOMIZED>
FC(F)(c1nc(C)c(c(n1)NCc1occc1)C([O-])=O)F
|
<SMILES>
C#CCC([NH3+])C(=O)N1CCCCC1CO
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCNCC1
|
<SMILES>
Cc1ccc(C)c(OC(C)CCBr)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
CC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccc(CC(=O)OCC2c3ccccc3-c3ccccc32)cc1
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [1*]C(=O)C[8*] [3*]O[3*] [16*]c1ccc([16*])cc1 [5*]N[5*] [4*]CC([4*])C(C)=O [16*]c1ccccc1 [4*]C([8*])([8*])[8*] [1*]C([6*])=O [4*]CC1c2ccccc2-c2ccccc21
|
<SMILES>
CC(C)CNc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cn1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccc([16*])cn1 [5*]N[5*] [16*]c1cc(Cl)ccc1Cl [1*]C([6*])=O [4*]CC(C)C
|
<SMILES>
CC(=O)Nc1ccc(N2C(=O)C(O)=C(c3ccc(Cl)cc3)C2c2cccc(OC(C)C)c2)cc1
<RANDOM_SMILES>
c1c(C2C(N(C(C=2O)=O)c2ccc(cc2)NC(C)=O)c2cccc(c2)OC(C)C)ccc(c1)Cl c1(N2C(C(c3ccc(Cl)cc3)=C(O)C2=O)c2cc(ccc2)OC(C)C)ccc(cc1)NC(=O)C c1(ccc(C2=C(C(N(C2c2cccc(OC(C)C)c2)c2ccc(cc2)NC(C)=O)=O)O)cc1)Cl
<SELFIES>
[C][C][=Branch1][C][=O][... |
<CANONICAL>
CC(C)(C)OC(=O)[NH+]=C(N)c1cc2c(O)cccc2s1
<RANDOMIZED>
O=C([NH+]=C(N)c1sc2c(c1)c(O)ccc2)OC(C)(C)C
|
<SMILES>
Cc1cc(S(=O)(=O)NC(C)c2nn[n-]n2)sc1C[NH3+]
<BRICS>
[MASK]
<ANSWER>
[12*]S(=O)(=O)c1cc(C)c([14*])s1 [5*]N[5*] [14*]c1nn[n-]n1 [8*]C[NH3+] [4*]C([8*])C
|
<SMILES>
Cc1cc(Cl)c(Cl)cc1S(=O)(=O)Nc1cccc(Cl)c1C
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(Nc1ccccc1)c1ccccc1
|
<SMILES>
Cc1cc(CNc2cc(Cl)c([O-])c(Cl)c2)ccc1Br
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CNc2ccccc2)cc1
|
<SMILES>
CN(C)C(=O)N1CC2C[NH+](Cc3ccc(F)c(F)c3)CC2(C(=O)[O-])C1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(F)c(F)c1 [4*]C[8*] [1*]C([1*])=O [6*]C(=O)[O-] [5*]N(C)C [5*]N1CC2C[NH+]([5*])CC2([15*])C1
|
<SMILES>
CCC(C)COP(=O)([O-])OC1C(O)C(C)C(C)C(C)C1O
<RANDOM_SMILES>
OC1C(C)C(C)C(C)C(C1OP(=O)(OCC(C)CC)[O-])O P(=O)([O-])(OCC(CC)C)OC1C(O)C(C)C(C(C1O)C)C CCC(C)COP(OC1C(C(C(C(C)C1O)C)C)O)([O-])=O
<SELFIES>
[C][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][Branch1][C][O][C][Branch1][C][C][C]... |
<SMILES>
Cc1nc(C2CN(c3ccc(F)cn3)CCO2)n[nH]1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(N2CCOC(c3nc[nH]n3)C2)nc1
|
<SMILES>
O=C(NC1CCN(c2ccccc2)C(F)C1C12CCC(CC(O)C1)N2C(=O)[O-])C1CCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1CCN(c2ccccc2)CC1C12CCCC(CC1)N2)C1CCC1
|
<SMILES>
Cc1ccc(-c2ccc(C(F)(F)F)cc2N)cn1
<RANDOM_SMILES>
c1c(-c2ccc(cc2N)C(F)(F)F)cnc(C)c1 c1(ncc(cc1)-c1c(cc(C(F)(F)F)cc1)N)C Nc1cc(C(F)(F)F)ccc1-c1ccc(C)nc1
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=N][Ring... |
<SMILES>
CC(C)N(C)S(=O)(=O)NCCCCC(=O)[O-]
<RANDOM_SMILES>
C(CC([O-])=O)CCNS(N(C)C(C)C)(=O)=O C(CCCC([O-])=O)NS(=O)(=O)N(C(C)C)C CC(N(S(NCCCCC(=O)[O-])(=O)=O)C)C
<SELFIES>
[C][C][Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][=Branch1][C][=O][O-1]
<BRICS>
[5*]NS(=O)(=O)N([5*]... |
<SMILES>
NCC1(C(F)(F)F)CCOC1
<RANDOM_SMILES>
NCC1(C(F)(F)F)COCC1 O1CCC(C(F)(F)F)(C1)CN C1OCC(C(F)(F)F)(C1)CN
<SELFIES>
[N][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][O][C][Ring1][=Branch2]
<BRICS>
[8*]CN [8*]C(F)(F)F [15*]C1([15*])CCOC1
<SCAFFOLD>
C1CCOC1
<TAGS>
ring
|
<CANONICAL>
CCC1(c2ccc(OC)c(C)c2)NC(=O)N(CC(=O)NCCc2ccc(OC)cc2)C1=O
<RANDOMIZED>
C(CNC(=O)CN1C(C(CC)(NC1=O)c1cc(c(cc1)OC)C)=O)c1ccc(cc1)OC
|
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