text stringlengths 37 3.91k |
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<SMILES>
CS(=O)(=O)C1CCC(NC(=O)C2(Cc3ccccc3F)CC2)CC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1([15*])CC1 [8*]C[8*] [5*]N[5*] [15*]C1CCC(S(C)(=O)=O)CC1 [1*]C([6*])=O [16*]c1ccccc1F
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<SMILES>
N#CCc1cc(C(F)F)nc(N)c1Br
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccncc1
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<SMILES>
CCNC(=O)c1ccc(-n2nnc(C(=O)NC3CC3)c2CCCCCF)c(OCCCc2ccccc2)c1
<RANDOM_SMILES>
C(Oc1c(ccc(C(=O)NCC)c1)-n1nnc(c1CCCCCF)C(=O)NC1CC1)CCc1ccccc1 C(c1c(nnn1-c1c(OCCCc2ccccc2)cc(C(=O)NCC)cc1)C(=O)NC1CC1)CCCCF c1cc(CCCOc2cc(C(=O)NCC)ccc2-n2nnc(c2CCCCCF)C(=O)NC2CC2)ccc1
<SELFIES>
[C][C][N][C][=Branch1][C][=O][C][=C][C... |
<SMILES>
O=C(Nc1cnccn1)c1cc2cc(F)ccc2o1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1cnccn1)c1cc2ccccc2o1
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<SMILES>
O=C([O-])CCc1cc(Cl)cc2cccnc12
<BRICS>
[MASK]
<ANSWER>
[8*]CCC(=O)[O-] [16*]c1cc(Cl)cc2cccnc12
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<CANONICAL>
C=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(O)CC1
<RANDOMIZED>
c1cc(OC(F)(F)F)ccc1S(=C)(N1CCC(O)CC1)=O
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<SMILES>
O=C(CC(O)CCO)c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<SMILES>
CC(NC(=O)Cn1cnc2ccc(F)cc2c1=O)c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[9*]n1cnc2ccc(F)cc2c1=O [1*]C(=O)C[8*] [5*]N[5*] [16*]c1ccccc1 [4*]C([8*])C
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<SMILES>
c1cc(CNc2ccc3[nH+]cc(-c4ccc(N5CCOCC5)cc4)n3n2)ccn1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [5*]N[5*] [4*]C[8*] [5*]N1CCOCC1 [16*]c1ccncc1 [14*]c1ccc2[nH+]cc([14*])n2n1
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<SMILES>
COC(=O)CNC(=O)c1ccc(C(=O)NS(=O)(=O)c2cccc(C(=O)NCCc3ccccc3OC)c2)cn1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [4*]CC[8*] [14*]c1ccc([16*])cn1 [5*]N[5*] [12*]S(=O)(=O)c1cccc([16*])c1 [1*]C([6*])=O [3*]OC [1*]C(=O)C[4*]
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<SMILES>
CS(=O)(=O)c1ccc(C[NH+]2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)cc1
<RANDOM_SMILES>
C(c1ccc(cc1)S(=O)(C)=O)[NH+]1CCC(CC1)(CC#N)n1nc(c(C(N)=O)c1)NC(C1CC1)=O c1c(C[NH+]2CCC(CC2)(n2nc(c(c2)C(N)=O)NC(C2CC2)=O)CC#N)ccc(S(=O)(=O)C)c1 O=S(=O)(C)c1ccc(cc1)C[NH+]1CCC(n2nc(c(C(N)=O)c2)NC(=O)C2CC2)(CC#N)CC1
<SELFIES... |
<SMILES>
Nc1ccc(OCc2ccccc2)nc1OCc1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(COc2cccc(OCc3ccccc3)n2)cc1
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<CANONICAL>
Cc1cc(Cl)ccc1NC(=S)NC(C)COc1c(C)cccc1C
<RANDOMIZED>
Cc1c(c(C)ccc1)OCC(NC(=S)Nc1c(cc(Cl)cc1)C)C
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<SMILES>
[NH3+]CCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CS)NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCCc1ccccc1
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<SMILES>
CCC(CC)(CO)CNc1ccc(C(C)C)cc1C(C)C
<RANDOM_SMILES>
c1(C(C)C)cc(C(C)C)c(NCC(CC)(CC)CO)cc1 c1(c(C(C)C)cc(cc1)C(C)C)NCC(CO)(CC)CC c1cc(C(C)C)cc(C(C)C)c1NCC(CO)(CC)CC
<SELFIES>
[C][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][O][C][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2... |
<SMILES>
OC1COCC2OC3(CCCCC3)OC12
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCC2(CC1)OC1CCOCC1O2
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<SMILES>
CCCCCC(C)CC#CCCCCCCCCCCC(C)CCC
<SCAFFOLD>
[MASK]
<ANSWER>
|
<CANONICAL>
CC1=C(c2ccccc2)CC(c2ccccc2)=NC1c1cccc2c1-c1ccc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc1C2(C)C
<RANDOMIZED>
CC1C(c2c3c(ccc2)C(C)(C)c2c-3ccc(-c3cc4C(c5ccccc5-c4cc3)(C)C)c2)N=C(c2ccccc2)CC=1c1ccccc1
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<CANONICAL>
Cc1ccc([S-])cc1C(=O)N1CCOCC1CO
<RANDOMIZED>
OCC1N(CCOC1)C(c1cc(ccc1C)[S-])=O
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<SMILES>
CCOc1ccccc1C(c1cccc(C(F)(F)F)c1)[NH+]1CCC(C(=O)[O-])CC1
<RANDOM_SMILES>
C(C)Oc1c(C(c2cccc(c2)C(F)(F)F)[NH+]2CCC(CC2)C(=O)[O-])cccc1 C1C[NH+](C(c2cc(ccc2)C(F)(F)F)c2c(cccc2)OCC)CCC1C(=O)[O-] [NH+]1(CCC(C(=O)[O-])CC1)C(c1ccccc1OCC)c1cccc(c1)C(F)(F)F
<SELFIES>
[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C]... |
<CANONICAL>
CC(C)N1CCN(c2ccccc2CC(C)(C)C(=O)[O-])C1=O
<RANDOMIZED>
c1ccc(c(c1)N1CCN(C1=O)C(C)C)CC(C)(C)C(=O)[O-]
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<SMILES>
CC(NC(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1)c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[9*]n1cccc1 [11*]S[11*] [9*]n1ncc([16*])c1[14*] [5*]N[5*] [16*]c1ccccc1 [4*]C[8*] [4*]C([8*])C [1*]C(=O)C[4*]
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<SMILES>
CNC(=O)N(C)CCC1(C)CCCC1
<RANDOM_SMILES>
N(C(N(CCC1(C)CCCC1)C)=O)C CC1(CCCC1)CCN(C)C(=O)NC C(N(C(NC)=O)C)CC1(C)CCCC1
<SELFIES>
[C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1]
<BRICS>
[5*]NC [4*]CC[8*] [15*]C1(C)CCCC1 [5*]N([5*])C [1*]C([1*])=O
<SCAFFOLD>
C1... |
<SMILES>
CCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1
<RANDOM_SMILES>
N(C(=O)CSCc1ccc(cc1)[N+]([O-])=O)(Cc1ccc(cc1)C)C(CC)C(NCCCC)=O [N+](=O)([O-])c1ccc(cc1)CSCC(=O)N(C(C(=O)NCCCC)CC)Cc1ccc(C)cc1 C(CCNC(=O)C(CC)N(C(CSCc1ccc([N+]([O-])=O)cc1)=O)Cc1ccc(cc1)C)C
<SELFIES>
[C][C][C][C][N][C][=Branch1][C][... |
<SMILES>
Cc1cc(-c2ccc(C(=O)Nc3cc4oc(N5CCOCC5)nc4cc3N3CCCC(F)(F)C3)o2)ccn1
<RANDOM_SMILES>
c1c(-c2cc(ncc2)C)oc(c1)C(Nc1c(cc2c(c1)oc(n2)N1CCOCC1)N1CC(F)(CCC1)F)=O c1c(-c2ccc(C(Nc3cc4oc(N5CCOCC5)nc4cc3N3CCCC(F)(C3)F)=O)o2)ccnc1C o1c(ccc1-c1ccnc(c1)C)C(Nc1c(cc2c(c1)oc(N1CCOCC1)n2)N1CC(CCC1)(F)F)=O
<SELFIES>
[C][C][=C][C... |
<SMILES>
CCOc1ccc(OCCNC(=O)CSc2nnc(N3CCOCC3)n2CC(C)C)cc1
<RANDOM_SMILES>
n1c(SCC(=O)NCCOc2ccc(OCC)cc2)n(c(N2CCOCC2)n1)CC(C)C C(NC(CSc1n(CC(C)C)c(nn1)N1CCOCC1)=O)COc1ccc(cc1)OCC C1OCCN(c2nnc(n2CC(C)C)SCC(=O)NCCOc2ccc(OCC)cc2)C1
<SELFIES>
[C][C][O][C][=C][C][=C][Branch2][Ring2][C][O][C][C][N][C][=Branch1][C][=O][C][S]... |
<SMILES>
COC1(c2cc(F)cc(OC(COC(=O)C(C)(C)C)c3ccc4[nH]c(=O)ccc4c3)c2)CCOCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1ccc2cc(COc3cccc(C4CCOCC4)c3)ccc2[nH]1
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<SMILES>
COc1ccc(C)cc1N(CC(=O)NN=C(C)c1cccc(NC(=O)c2cccc(Cl)c2)c1)S(C)(=O)=O
<BRICS>
[MASK]
<ANSWER>
[4*]CC(=O)NN=C(C)c1cccc([16*])c1 [16*]c1cccc(Cl)c1 [5*]N[5*] [16*]c1ccc(C)cc1[16*] [5*]N([5*])[5*] [1*]C([6*])=O [3*]OC [12*]S(C)(=O)=O
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<SMILES>
CCCCOOC(=O)N(Cc1ccccc1)CC(C)O
<BRICS>
[MASK]
<ANSWER>
[3*]OO[3*] [4*]C[8*] [16*]c1ccccc1 [5*]N([5*])[5*] [4*]CC(C)O [1*]C([1*])=O [4*]CCCC
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<CANONICAL>
COCC1CCC[NH+](CCCC(N)=[NH+]O)C1
<RANDOMIZED>
C1CC[NH+](CC1COC)CCCC(N)=[NH+]O
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<SMILES>
Cc1ccccc1CC(=O)NC1(C(=O)[O-])CCCCC1C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cc1ccccc1)NC1CCCCC1
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<SMILES>
CCOc1cc2oc(=O)ccc2cc1OC
<RANDOM_SMILES>
O(c1cc2c(oc(cc2)=O)cc1OCC)C c1c(c(cc2c1ccc(=O)o2)OCC)OC c1c(oc2cc(c(cc2c1)OC)OCC)=O
<SELFIES>
[C][C][O][C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=Ring1][#Branch1][C][=C][Ring1][O][O][C]
<BRICS>
[4*]CC [3*]O[3*] [3*]OC [16*]c1cc2ccc(=O)oc2cc1[16*]
<SCAFFOLD>
O=c1cc... |
<CANONICAL>
Cc1cccc(Cn2c(SCc3ccc(C(=O)NC(C)C)cc3)nc3ccncc32)c1
<RANDOMIZED>
c1cc(ccc1C(NC(C)C)=O)CSc1nc2c(cncc2)n1Cc1cc(ccc1)C
|
<SMILES>
CCCCCNC(=O)c1csc(C[NH+](CCc2ccc(OC)c(OC)c2)Cc2ccc(OC)cc2OC)n1
<RANDOM_SMILES>
c1(OC)cc(CC[NH+](Cc2scc(n2)C(=O)NCCCCC)Cc2c(OC)cc(OC)cc2)ccc1OC s1cc(C(=O)NCCCCC)nc1C[NH+](CCc1ccc(c(OC)c1)OC)Cc1ccc(cc1OC)OC c1c(OC)ccc(c1OC)C[NH+](Cc1nc(cs1)C(=O)NCCCCC)CCc1ccc(OC)c(OC)c1
<SELFIES>
[C][C][C][C][C][N][C][=Branch1... |
<SMILES>
CC[NH+]1CCC2(CCC(C)C2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCC2(C1)CC[NH2+]CC2
|
<CANONICAL>
CC=CCOc1c(F)cccc1C=O
<RANDOMIZED>
C(COc1c(F)cccc1C=O)=CC
|
<CANONICAL>
C[NH+]1CCCCC1Cn1cc(O)cn1
<RANDOMIZED>
C1C[NH+](C(Cn2cc(O)cn2)CC1)C
|
<SMILES>
CC(O)C(NC(=O)Nc1ncnc2c1ncn2C1OC(COP(=O)([O-])OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C(O)C1O)C(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[3*]OP(=O)([O-])O[3*] [9*]n1cnc2c([14*])ncnc21 [5*]N[5*] [13*]C1OC([13*])C(O)C1O [4*]C[8*] [9*]n1ccc(=O)[nH]c1=O [1*]C([1*])=O [4*]C(C(=O)[O-])C(C)O
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<SMILES>
COc1ccc(C[NH+]2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)c(O)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C[NH+]2CCCC(N3CCN(c4ccccc4)CC3)C2)cc1
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<SMILES>
COc1cc(C)c(C)cc1-c1csc2c[nH+]c(N)n12
<RANDOM_SMILES>
s1cc(-c2cc(C)c(C)cc2OC)n2c(N)[nH+]cc12 c1(C)cc(c(cc1C)OC)-c1n2c(N)[nH+]cc2sc1 s1cc(-c2c(cc(c(C)c2)C)OC)n2c1c[nH+]c2N
<SELFIES>
[C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=C][S][C][=C][NH1+1][=C][Branch1][C][N][N][Ring1][=... |
<SMILES>
COc1c(C)cc(C(=O)N(C)c2ccccc2C(C)(C)C)cc1C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1ccccc1
|
<SMILES>
CCCC1CCN(S(=O)(=O)c2ccnc(NN)c2)C1
<RANDOM_SMILES>
C1N(S(=O)(c2ccnc(c2)NN)=O)CC(C1)CCC N(c1nccc(c1)S(=O)(N1CCC(C1)CCC)=O)N C1N(S(=O)(=O)c2ccnc(NN)c2)CC(C1)CCC
<SELFIES>
[C][C][C][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Ring1][N][N][=C][Ring1][Branch2]... |
<SMILES>
Cc1cccnc1N(CCC[NH+]=C(N)N)C1CCCc2cccnc21
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(NC2CCCc3cccnc32)nc1
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<SMILES>
COCCN1C(=O)CCCC([NH3+])C1c1nc(C)cs1
<RANDOM_SMILES>
c1sc(C2N(CCOC)C(CCCC2[NH3+])=O)nc1C C1CC(=O)N(CCOC)C(C(C1)[NH3+])c1nc(cs1)C C1([NH3+])CCCC(=O)N(C1c1nc(C)cs1)CCOC
<SELFIES>
[C][O][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][NH3+1][C][Ring1][=Branch2][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branc... |
<CANONICAL>
Cc1ccc(C)c2c1NC(=O)C(CCC[NH+]1CCN(c3ccc(F)cc3)CC1)S2
<RANDOMIZED>
N1C(=O)C(CCC[NH+]2CCN(c3ccc(cc3)F)CC2)Sc2c1c(ccc2C)C
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<SMILES>
Cc1cc(Nc2cc(-c3ccccc3)nc(NCCc3ccc(F)cc3)n2)no1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CCNc2nc(Nc3ccon3)cc(-c3ccccc3)n2)cc1
|
<CANONICAL>
CC1(C)CN(CC#N)CCO1
<RANDOMIZED>
O1C(C)(CN(CC#N)CC1)C
|
<CANONICAL>
COc1ccccc1OCC(=O)Nc1cc(C)nn1-c1ncnc2c1cnn2-c1ccccc1
<RANDOMIZED>
n1c2c(cnn2-c2ccccc2)c(-n2nc(cc2NC(COc2ccccc2OC)=O)C)nc1
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<SMILES>
c1cncc(-c2ncc3c(n2)CC[NH+](Cc2ccc4ccccc4n2)C3)c1
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]1CCc2nc([14*])ncc2C1 [14*]c1ccc2ccccc2n1 [4*]C[8*] [16*]c1cccnc1
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<SMILES>
C=CC(c1ccccc1)n1nnc2cc3ccccc3cc21
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Cn2nnc3cc4ccccc4cc32)cc1
|
<CANONICAL>
CN1CC[NH+](CCNC(=O)c2cc3c(cc2Br)NC(=O)CO3)CC1
<RANDOMIZED>
C1N(C)CC[NH+](C1)CCNC(c1cc2c(NC(=O)CO2)cc1Br)=O
|
<SMILES>
O=C(NCCCO)NCCc1ccc(Cl)nc1
<RANDOM_SMILES>
N(CCCO)C(NCCc1ccc(nc1)Cl)=O c1c(Cl)ncc(CCNC(NCCCO)=O)c1 C(CNC(NCCCO)=O)c1ccc(nc1)Cl
<SELFIES>
[O][=C][Branch1][=Branch1][N][C][C][C][O][N][C][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1]
<BRICS>
[4*]CC[8*] [5*]N[5*] [4*]CCCO [16*]c1ccc(Cl)nc1 [1*]C([1*]... |
<SMILES>
CNc1nc(NC(C)C(=O)NC2CC2)c2cn[nH]c2n1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CNc1ncnc2[nH]ncc12)NC1CC1
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<SMILES>
CS(=O)(=O)NC1CCCN(C(=O)C2CCCN2C2=NS(=O)(=O)c3ccccc32)C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCCCC1
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<SMILES>
COCc1nc(C)c(C(=O)N2CCC(c3[nH+]cc4n3CCCC4)CC2)s1
<RANDOM_SMILES>
N1(CCC(c2n3c(CCCC3)c[nH+]2)CC1)C(c1c(nc(COC)s1)C)=O O=C(N1CCC(CC1)c1[nH+]cc2n1CCCC2)c1c(nc(COC)s1)C c1(C2CCN(CC2)C(c2sc(nc2C)COC)=O)n2CCCCc2c[nH+]1
<SELFIES>
[C][O][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C]... |
<SMILES>
[NH3+]Cc1ccnc(N2CCCc3ccccc3C2)n1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCCc2ccccc2C1 [14*]c1ccnc([14*])n1 [8*]C[NH3+]
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<SMILES>
Cc1cccc(C)c1Nc1ncc(Br)s1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Nc2nccs2)cc1
|
<CANONICAL>
CC(C)CCCCCCCOC(=O)CCc1ccccc1
<RANDOMIZED>
C(OCCCCCCCC(C)C)(=O)CCc1ccccc1
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<SMILES>
Cc1c(Cl)cccc1NC(=S)N(Cc1ccccn1)Cc1ccccn1
<RANDOM_SMILES>
c1ccc(NC(N(Cc2ccccn2)Cc2ccccn2)=S)c(C)c1Cl c1c(CN(C(=S)Nc2cccc(Cl)c2C)Cc2ccccn2)nccc1 S=C(N(Cc1ccccn1)Cc1ccccn1)Nc1c(C)c(ccc1)Cl
<SELFIES>
[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=S][N][Branch1][#Branch2][C][C][=C]... |
<SMILES>
CC[NH2+]C(c1ccc(OC)c(OC)c1)C1C2CCCC21
<RANDOM_SMILES>
c1c(ccc(c1OC)OC)C([NH2+]CC)C1C2C1CCC2 [NH2+](C(C1C2C1CCC2)c1ccc(c(OC)c1)OC)CC c1cc(C([NH2+]CC)C2C3CCCC32)cc(OC)c1OC
<SELFIES>
[C][C][NH2+1][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C][C][C][C][C]... |
<SMILES>
Cn1ncc2c(N3CCOCC3)nc(Nc3ccc(Br)cc3)nc21
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Nc2nc(N3CCOCC3)c3cn[nH]c3n2)cc1
|
<CANONICAL>
CCC(CC)N(CCBr)C(=O)c1ccc(F)c(OC)c1
<RANDOMIZED>
O(c1c(F)ccc(C(=O)N(CCBr)C(CC)CC)c1)C
|
<SMILES>
CCOc1ccccc1N=Cc1ccc(OCc2ccccc2)c(OC)c1
<SCAFFOLD>
[MASK]
<ANSWER>
C(=Nc1ccccc1)c1ccc(OCc2ccccc2)cc1
|
<SMILES>
CCCNC(=O)C(C)Oc1cc(C(=O)OC)cc(C(=O)OC)c1
<RANDOM_SMILES>
C(=O)(c1cc(cc(C(OC)=O)c1)OC(C)C(NCCC)=O)OC c1c(cc(cc1C(OC)=O)C(OC)=O)OC(C(=O)NCCC)C O(C(C)C(=O)NCCC)c1cc(cc(C(=O)OC)c1)C(OC)=O
<SELFIES>
[C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C... |
<CANONICAL>
O=c1nc(CC2CC2)[nH]c2c1CC[NH+](Cc1cccc(Cl)c1F)C2
<RANDOMIZED>
c1c(c(c(Cl)cc1)F)C[NH+]1Cc2c(c(nc([nH]2)CC2CC2)=O)CC1
|
<SMILES>
Cc1ccccc1C(C)NC(=O)C1CCCCN1C(=O)c1cccs1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccccc1)C1CCCCN1C(=O)c1cccs1
|
<SMILES>
COc1ccncc1CS(N)(=O)=O
<RANDOM_SMILES>
COc1c(CS(=O)(N)=O)cncc1 c1(c(ccnc1)OC)CS(=O)(=O)N NS(=O)(=O)Cc1cnccc1OC
<SELFIES>
[C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][S][Branch1][C][N][=Branch1][C][=O][=O]
<BRICS>
[8*]CS(N)(=O)=O [16*]c1ccncc1[16*] [3*]OC
<SCAFFOLD>
c1ccncc1
<TAGS>
aromatic ring
|
<SMILES>
Cc1cc(C)cc(OCCCCN2C(=O)C(C)CN(C=O)c3ccccc32)c1
<RANDOM_SMILES>
C(Oc1cc(cc(C)c1)C)CCCN1c2c(N(C=O)CC(C1=O)C)cccc2 Cc1cc(OCCCCN2C(=O)C(CN(c3ccccc32)C=O)C)cc(c1)C CC1CN(c2c(N(CCCCOc3cc(C)cc(c3)C)C1=O)cccc2)C=O
<SELFIES>
[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#C][O][C][C][C][C][N][C][=Branch1][C][=O... |
<CANONICAL>
CC(=O)OC1OC(C(O)CCl)C2OC(C)(C)OC12
<RANDOMIZED>
C(OC1OC(C2OC(C)(C)OC12)C(CCl)O)(C)=O
|
<SMILES>
CCN(CC)c1ccc(C(=O)OCC(=O)c2ccc(C)c(C)c2)cc1
<BRICS>
[MASK]
<ANSWER>
[4*]CC([6*])=O [16*]c1ccc(C)c(C)c1 [4*]CC [3*]O[3*] [16*]c1ccc([16*])cc1 [5*]N([5*])[5*] [1*]C([6*])=O
|
<SMILES>
N#Cc1ccc(C(=O)NCC2(C(=O)[O-])CC2)cc1
<BRICS>
[MASK]
<ANSWER>
[15*]C1([15*])CC1 [5*]N[5*] [16*]c1ccc(C#N)cc1 [4*]C[8*] [1*]C([6*])=O [6*]C(=O)[O-]
|
<CANONICAL>
Cc1ccc2c(c1)c(=O)c(C(=O)NCCn1cc(Cl)cn1)nn2C
<RANDOMIZED>
n1n(cc(c1)Cl)CCNC(c1c(c2cc(C)ccc2n(n1)C)=O)=O
|
<CANONICAL>
Cc1ccccc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
<RANDOMIZED>
c1ccc(Nc2ncnn3c2c(C)c(C(c2ccccc2)=O)c3)c(c1)C
|
<CANONICAL>
C#CC[NH+](CC(O)COC(C)C)C1CCc2ccccc21
<RANDOMIZED>
C(COC(C)C)(O)C[NH+](CC#C)C1c2c(cccc2)CC1
|
<CANONICAL>
COc1cc(C(C)[NH3+])c(C(C)F)cc1OC
<RANDOMIZED>
c1c(C(C)[NH3+])c(cc(c1OC)OC)C(C)F
|
<CANONICAL>
Cc1cc(C(=O)N2CCN(c3ccccn3)CC2)n(C)n1
<RANDOMIZED>
c1cccnc1N1CCN(C(=O)c2cc(nn2C)C)CC1
|
<SMILES>
COC(C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCC[NH+]=C(C)N)c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C2=NNC(c3ccccc3)S2)cc1
|
<SMILES>
CC(C)(C)NN=Cc1ncc(Br)s1
<RANDOM_SMILES>
s1c(Br)cnc1C=NNC(C)(C)C c1(sc(Br)cn1)C=NNC(C)(C)C C(c1sc(Br)cn1)=NNC(C)(C)C
<SELFIES>
[C][C][Branch1][C][C][Branch1][C][C][N][N][=C][C][=N][C][=C][Branch1][C][Br][S][Ring1][=Branch1]
<BRICS>
CC(C)(C)NN=Cc1ncc(Br)s1
<SCAFFOLD>
c1cscn1
<TAGS>
aromatic ring
|
<SMILES>
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)CCOc1cccc(C)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCOc1ccccc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
|
<SMILES>
CCCCOC1CCC(c2ccc(-c3ccc(OC)c(F)c3F)cc2F)OC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2ccc(C3CCCCO3)cc2)cc1
|
<SMILES>
CC1=CC2C3N=C(C)SC3=C3C(=O)Oc4ccccc4C3C2(C)S1
<BRICS>
[MASK]
<ANSWER>
CC1=CC2C3N=C(C)SC3=C3C(=O)Oc4ccccc4C3C2(C)S1
|
<CANONICAL>
Cc1oc(C(=O)NCCCCCO)cc1CCl
<RANDOMIZED>
c1(C(=O)NCCCCCO)cc(c(C)o1)CCl
|
<CANONICAL>
CC(C)(C=C(C#N)C(=O)N1CCC1Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21)N1CC[NH2+]CC1
<RANDOMIZED>
c1(N)ncnc2n(CC3CCN3C(C(=CC(C)(N3CC[NH2+]CC3)C)C#N)=O)c(=O)n(-c3ccc(cc3)Oc3ccccc3)c12
|
<SMILES>
CCC1C2CCC3CC(N=O)C(O)CC3(C)C2CCC1(C)C(C[NH+]1CCCC1)N=O
<RANDOM_SMILES>
C1C2C(CCC(C2CC)(C)C(N=O)C[NH+]2CCCC2)C2(C)CC(C(N=O)CC2C1)O C1C(N=O)C(CC2(C)C3C(C(CC)C(CC3)(C(N=O)C[NH+]3CCCC3)C)CCC21)O N(C1C(O)CC2(C)C(CCC3C2CCC(C(C[NH+]2CCCC2)N=O)(C)C3CC)C1)=O
<SELFIES>
[C][C][C][C][C][C][C][C][C][Branch1][Ring1][N][=... |
<CANONICAL>
CC1CCCN(C(=O)C2CCN(C(=O)NCc3nnc(C(C)C)s3)CC2)C1
<RANDOMIZED>
c1(C(C)C)nnc(s1)CNC(=O)N1CCC(C(=O)N2CCCC(C)C2)CC1
|
<SMILES>
CC(C)c1ccc(NC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [16*]c1ccc([16*])c([N+](=O)[O-])c1 [5*]N[5*] [8*]C(C)C [1*]C([6*])=O [5*]N(C)C
|
<SMILES>
CCCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)cc1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CC(C)CC(C)C1 [5*]N[5*] [8*]CCC [12*]S(=O)(=O)c1ccc([16*])cc1
|
<SMILES>
O=C(NCCn1cnc(-c2ccc(F)cc2)cc1=O)c1c[nH]c(=O)[nH]c1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCn1cnc(-c2ccccc2)cc1=O)c1c[nH]c(=O)[nH]c1=O
|
<SMILES>
COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1
<RANDOM_SMILES>
n1c(-c2ccc(F)cc2)oc2c1cc(NC(NC(c1c(OC)cccc1OC)=O)=S)cc2 c1c(OC)c(C(=O)NC(Nc2cc3nc(-c4ccc(F)cc4)oc3cc2)=S)c(cc1)OC c1ccc(OC)c(c1OC)C(NC(Nc1cc2nc(-c3ccc(cc3)F)oc2cc1)=S)=O
<SELFIES>
[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][B... |
<SMILES>
COC1CCCN(c2ccc(C=CC(=O)[O-])c(C)c2)C1
<RANDOM_SMILES>
c1cc(cc(c1C=CC(=O)[O-])C)N1CC(OC)CCC1 c1cc(C=CC(=O)[O-])c(cc1N1CCCC(OC)C1)C O(C)C1CCCN(C1)c1ccc(C=CC(=O)[O-])c(C)c1
<SELFIES>
[C][O][C][C][C][C][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][C][=C][C][=Branch1][C][=O][O-1][C][Branch1][C][C]... |
<SMILES>
CSCc1ccc(C(=O)NC2CCN(C(=O)Nc3cccc4cccnc34)CC2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1CCN(C(=O)Nc2cccc3cccnc23)CC1)c1ccccc1
|
<CANONICAL>
Cc1cnc(CNC(=O)CCN2C(=O)c3ccccc3C2=O)cn1
<RANDOMIZED>
n1cc(C)ncc1CNC(=O)CCN1C(=O)c2ccccc2C1=O
|
<SMILES>
CCOP(=O)(CNC(=O)OC(C)(C)C)OCC
<RANDOM_SMILES>
O(P(OCC)(=O)CNC(OC(C)(C)C)=O)CC CCOP(CNC(OC(C)(C)C)=O)(=O)OCC O(CC)P(=O)(CNC(OC(C)(C)C)=O)OCC
<SELFIES>
[C][C][O][P][=Branch1][C][=O][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][O][C][C]
<BRICS>
[4*]CC [3*]O[3*] [3*]OP(=O)(CN[5*... |
<SMILES>
CCCC(=O)NCC1Cc2ccccc21
<RANDOM_SMILES>
C1c2ccccc2C1CNC(=O)CCC N(CC1c2ccccc2C1)C(=O)CCC C1c2c(C1CNC(=O)CCC)cccc2
<SELFIES>
[C][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][Branch2]
<BRICS>
[5*]N[5*] [1*]C(=O)CCC [4*]CC1Cc2ccccc21
<SCAFFOLD>
c1ccc2c(c1)CC2
<TAGS>
aroma... |
<SMILES>
Cc1ccc(CCCCCCC(=O)[O-])c(O)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
CCC(C)C(=O)N1CCCC(C(=O)NCC2(O)CCCC2)C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCC1CCCC1)C1CCCNC1
|
<SMILES>
CCNc1ccc(C(=O)N(CC)Cc2ccccn2)cn1
<RANDOM_SMILES>
CCN(Cc1ncccc1)C(c1cnc(NCC)cc1)=O CCNc1ccc(C(N(Cc2ccccn2)CC)=O)cn1 N(c1ccc(C(=O)N(Cc2ncccc2)CC)cn1)CC
<SELFIES>
[C][C][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][Ring2][R... |
<SMILES>
O=C([O-])N1CCC(Oc2ncnc3c2CCN3c2cc(F)c(Br)cc2F)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(N2CCc3c(OC4CCNCC4)ncnc32)cc1
|
<CANONICAL>
CC(C)(CCCO)CNc1nc(NN)ccc1[N+](=O)[O-]
<RANDOMIZED>
N(N)c1ccc([N+]([O-])=O)c(NCC(C)(C)CCCO)n1
|
<CANONICAL>
C[NH+]1CCC(C)(CNc2cc([N+](=O)[O-])cc(NN)n2)CC1
<RANDOMIZED>
c1(NCC2(C)CC[NH+](CC2)C)nc(cc(c1)[N+]([O-])=O)NN
|
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