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<CANONICAL>
CCN1C(=O)C(=CC=C2N(CCO)c3cc(-c4nc5ccccc5s4)ccc3N2c2ccccc2)SC1=S
<RANDOMIZED>
C1(=O)N(C(SC1=CC=C1N(CCO)c2cc(-c3sc4ccccc4n3)ccc2N1c1ccccc1)=S)CC
|
<SMILES>
O=C([O-])Cc1cccc(NC(=O)C2CC23CC3)c1
<RANDOM_SMILES>
C1CC21C(C(Nc1cccc(CC([O-])=O)c1)=O)C2 c1ccc(cc1CC([O-])=O)NC(C1CC21CC2)=O O=C(Cc1cccc(c1)NC(=O)C1CC21CC2)[O-]
<SELFIES>
[O][=C][Branch1][C][O-1][C][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][Ring1][=C][Ring1][=... |
<SMILES>
CC1=CCC(C)(C)C=CCC2(C)OC3C=C(O)C(=O)C=C4COC(C43)C2CC1
<RANDOM_SMILES>
O1C2C3CCC(=CCC(C)(C=CCC3(C)OC3C2C(=CC(C(O)=C3)=O)C1)C)C C1OC2C3CCC(=CCC(C=CCC3(C)OC3C2C1=CC(=O)C(O)=C3)(C)C)C C1CC(C)=CCC(C=CCC2(C)OC3C=C(O)C(=O)C=C4COC(C12)C34)(C)C
<SELFIES>
[C][C][=C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][C][Br... |
<CANONICAL>
CCCCS(=O)(=O)N(C)C1CC(C)(C)Oc2ccc(C(N)=O)cc21
<RANDOMIZED>
CCCCS(=O)(N(C1CC(C)(Oc2ccc(C(=O)N)cc21)C)C)=O
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<SMILES>
CNc1nc(Nc2ccc(O)cc2Cl)cc(-c2ccncc2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Nc2cc(-c3ccncc3)ncn2)cc1
|
<CANONICAL>
COCCN1C(=O)N(CC(C)C)C(=O)C12CC[NH+](Cc1cn(C)c3ccccc13)CC2
<RANDOMIZED>
c1c2c(n(cc2C[NH+]2CCC3(CC2)N(C(=O)N(C3=O)CC(C)C)CCOC)C)ccc1
|
<SMILES>
COc1cc(C=NN)ccc1OCc1ccccc1Cl
<RANDOM_SMILES>
C(=NN)c1ccc(OCc2ccccc2Cl)c(c1)OC c1c(C=NN)ccc(c1OC)OCc1ccccc1Cl O(C)c1c(OCc2ccccc2Cl)ccc(C=NN)c1
<SELFIES>
[C][O][C][=C][C][Branch1][Ring2][C][=N][N][=C][C][=C][Ring1][=Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
<BRICS>
[3*]O[3*] [16*]c1ccc(C=NN)cc... |
<CANONICAL>
CCCCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(OC(CCCCC)CCCCCCCCCC(=O)OC3C2O)OC(CO)C(O)C4O)OC(C)C(OC2OC(C)C(OC(=O)C(C)CC)C(OC(=O)C=Cc3ccccc3)C2O)C1OC1OC(C)C(O)C(O)C1O
<RANDOMIZED>
C12OC(C(O)C(C2OC2OC(C)C(C(O)C2OC(=O)CCCCCCCCCC(CCCCC)O1)OC1OC(C)C(OC2OC(C(OC(=O)C(CC)C)C(C2O)OC(=O)C=Cc2ccccc2)C)C(OC2C(C(C(O)C(O2)C)O)O)... |
<SMILES>
CC1(C)CCC(C[NH+]2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(F)CCOCC5)c(Cl)c4)c(-n4[nH]cc5nc6nccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1
<RANDOM_SMILES>
C(Oc1c(cc(cc1)S(=O)(=O)NC(=O)c1c(cc(N2CC[NH+](CC3=C(CC(CC3)(C)C)c3ccc(Cl)cc3)CC2)cc1)-n1c2cc3ccnc3nc2c[nH]1)Cl)C1(CCOCC1)F C1COCCC1(F)COc1c(cc(S(NC(=O)c2ccc(cc2-n2[nH]cc3c2... |
<CANONICAL>
C[NH2+]CCc1csc(C(C)CN2CC[NH2+]CC2)n1
<RANDOMIZED>
c1(CC[NH2+]C)nc(sc1)C(C)CN1CC[NH2+]CC1
|
<CANONICAL>
O=C(C=Cc1ccc(F)cc1)c1c[nH+]c2sc3c(n12)CCCCC3
<RANDOMIZED>
C(=O)(C=Cc1ccc(cc1)F)c1c[nH+]c2n1c1CCCCCc1s2
|
<CANONICAL>
C[NH+]=C(NCC(=O)Nc1cccc(F)c1)N(C)CC1CCOC1
<RANDOMIZED>
N(C(=O)CNC(N(CC1COCC1)C)=[NH+]C)c1cc(ccc1)F
|
<SMILES>
C=CCOC(=O)C(CCCC[NH3+])NC(=O)OCC1c2ccccc2-c2ccccc21
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c(c1)Cc1ccccc1-2
|
<SMILES>
CC(C)N(CC(=O)[O-])C(=O)CSc1cccc(C(F)(F)F)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
COc1cccc(C(=O)NC2CCC([NH+](C)C)CC2)c1CC(=O)Nc1ccc(Cl)cn1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cc1ccccc1C(=O)NC1CCCCC1)Nc1ccccn1
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<SMILES>
CCC1CC(N2CCOc3c(C(=O)[O-])cccc32)CCO1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c(c1)OCCN2C1CCOCC1
|
<SMILES>
O=S1(=O)NC2C[NH+](Cc3cccs3)CC2Oc2ncccc21
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]1CC2NS(=O)(=O)c3cccnc3OC2C1 [4*]C[8*] [14*]c1cccs1
|
<SMILES>
Cc1cc(C)c(C)c(CC[NH2+]C2CCCC2)c1C
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCC1 [16*]c1c(C)c(C)cc(C)c1C [4*]CC[8*] [5*][NH2+][5*]
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<SMILES>
Cc1nnc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)o1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(OCc1nnco1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
|
<SMILES>
CSCCc1nc(C(C)Oc2ccc3c(c2)OCO3)n(CC(=O)[O-])n1
<RANDOM_SMILES>
S(CCc1nn(CC([O-])=O)c(n1)C(Oc1cc2OCOc2cc1)C)C n1c(CCSC)nc(n1CC([O-])=O)C(Oc1ccc2OCOc2c1)C C1Oc2c(ccc(c2)OC(c2nc(CCSC)nn2CC(=O)[O-])C)O1
<SELFIES>
[C][S][C][C][C][N][=C][Branch2][Ring1][Branch1][C][Branch1][C][C][O][C][=C][C][=C][C][=Branch1][Ring... |
<SMILES>
COCCC[NH+](C)CC(C[NH3+])C(C)C
<BRICS>
[MASK]
<ANSWER>
[4*]CCC[4*] [4*]CC(C[NH3+])C(C)C [5*][NH+]([5*])C [3*]OC
|
<SMILES>
CCC(CCCc1ccc(Cl)cc1F)[NH2+]C
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(Cl)cc1F [5*][NH2+]C [4*]C(CC)CCC[8*]
|
<SMILES>
CC(C)C[Si](OC(C)C)OC(C)C
<RANDOM_SMILES>
CC(C)C[Si](OC(C)C)OC(C)C C([Si](OC(C)C)OC(C)C)C(C)C O(C(C)C)[Si](CC(C)C)OC(C)C
<SELFIES>
[C][C][Branch1][C][C][C][Si][Branch1][#Branch1][O][C][Branch1][C][C][C][O][C][Branch1][C][C][C]
<BRICS>
[3*]O[Si](CC(C)C)O[3*] [4*]C(C)C
<SCAFFOLD>
<TAGS>
|
<SMILES>
CSc1ccc(Cl)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1ccccc1
|
<SMILES>
C[Si](C)(C)CCOCn1ccnc1-c1cc2nccc(Oc3ccc([N+](=O)[O-])cc3F)c2s1
<BRICS>
[MASK]
<ANSWER>
[9*]n1ccnc1[14*] [14*]c1cc2nccc([16*])c2s1 [3*]O[3*] [4*]CC[Si](C)(C)C [16*]c1ccc([N+](=O)[O-])cc1F [3*]OC[8*]
|
<SMILES>
CCOCC12CCN(C(C)=O)CC1CN(C(=O)c1ccoc1)C2
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccoc1)N1CC2CCNCC2C1
|
<SMILES>
CCOc1ccc(-c2nc(C(=O)NCCS(C)(=O)=O)cs2)cc1
<BRICS>
[MASK]
<ANSWER>
[14*]c1csc([14*])n1 [4*]CC [3*]O[3*] [16*]c1ccc([16*])cc1 [4*]CCS(C)(=O)=O [5*]N[5*] [1*]C([6*])=O
|
<SMILES>
Cc1ccc(C)n1-c1ccc(C(=O)Nc2ccccc2C[NH+]2CCCC2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1C[NH+]1CCCC1)c1ccc(-n2cccc2)cc1
|
<SMILES>
CCOc1cccc(C=NNc2ncccc2[N+](=O)[O-])c1O
<RANDOM_SMILES>
c1c(OCC)c(c(cc1)C=NNc1c(cccn1)[N+](=O)[O-])O O(c1c(c(C=NNc2ncccc2[N+]([O-])=O)ccc1)O)CC c1ccnc(c1[N+]([O-])=O)NN=Cc1cccc(OCC)c1O
<SELFIES>
[C][C][O][C][=C][C][=C][C][Branch1][P][C][=N][N][C][=N][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][... |
<CANONICAL>
CC1C[NH2+]C(CN(C)C)CN(Cc2ccncc2)C1
<RANDOMIZED>
n1ccc(CN2CC(C[NH2+]C(C2)CN(C)C)C)cc1
|
<CANONICAL>
CCC(C)c1ccc(-n2c(SCc3nc(=O)c4sccc4[nH]3)nc3ccccc3c2=O)cc1
<RANDOMIZED>
c1c2c(nc(n(c2=O)-c2ccc(cc2)C(C)CC)SCc2[nH]c3c(scc3)c(n2)=O)ccc1
|
<SMILES>
CC(C)CC([NH3+])C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1cccnc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCc1ccc(OCc2ccccc2)cc1)Nc1cccnc1
|
<CANONICAL>
O=c1nc(Oc2cnn(CC3CCOC3)c2)[nH]c2cnccc12
<RANDOMIZED>
c1(=O)c2c([nH]c(Oc3cn(nc3)CC3CCOC3)n1)cncc2
|
<SMILES>
Cc1nc2cc(Cl)ccn2c1C(=O)NCc1ccco1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccco1 [5*]N[5*] [4*]C[8*] [1*]C([6*])=O [14*]c1c(C)nc2cc(Cl)ccn12
|
<SMILES>
O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)N1CC[NH+](Cc2ccc(Cl)s2)CC1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CC[NH+]([5*])CC1 [1*]C(=O)CC[8*] [4*]C[8*] [10*]N1C(=O)c2ccc(Br)cc2C1=O [14*]c1ccc(Cl)s1
|
<CANONICAL>
Cc1cccc(C(C)c2[nH+]ccn2C(=O)OCCc2ccccc2-c2ccnc(Cl)n2)c1C
<RANDOMIZED>
c1ccc(c(CCOC(=O)n2cc[nH+]c2C(c2cccc(c2C)C)C)c1)-c1ccnc(Cl)n1
|
<SMILES>
C[NH2+]CCC1Oc2ccc(N)cc2N(C)C1C
<BRICS>
[MASK]
<ANSWER>
[13*]C1Oc2ccc(N)cc2N(C)C1C [5*][NH2+]C [4*]CC[8*]
|
<SMILES>
CCn1c2c(c(=O)n(CC)c1=O)C(c1ccccc1)NC(=O)N2
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1Nc2[nH]c(=O)[nH]c(=O)c2C(c2ccccc2)N1
|
<SMILES>
O=Cc1cnc(CC2CCSC2)s1
<SCAFFOLD>
[MASK]
<ANSWER>
c1csc(CC2CCSC2)n1
|
<SMILES>
Cc1ccc(-n2c([O-])c(C3OC(=O)c4ccccc43)c(=O)[nH]c2=O)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C)cc1 [9*]n1c([O-])c(C2OC(=O)c3ccccc32)c(=O)[nH]c1=O
|
<SMILES>
CCCC1CCCN(c2cncc(C[NH3+])n2)CC1
<RANDOM_SMILES>
[NH3+]Cc1nc(cnc1)N1CCCC(CCC)CC1 C1CN(CCC(C1)CCC)c1cncc(C[NH3+])n1 C1CN(CCC(C1)CCC)c1cncc(C[NH3+])n1
<SELFIES>
[C][C][C][C][C][C][C][N][Branch1][=N][C][=C][N][=C][C][Branch1][Ring1][C][NH3+1][=N][Ring1][Branch2][C][C][Ring1][#C]
<BRICS>
[5*]N1CCCC([15*])CC1 [1... |
<SMILES>
Cc1cc(C(=O)N2CCC(C3CCCC3)C(=O)C2)nc2c(C(C)(C)C)cc(NCC(F)(F)F)cc12
<BRICS>
[MASK]
<ANSWER>
[8*]C(C)(C)C [5*]N1CCC(C2CCCC2)C(=O)C1 [5*]N[5*] [14*]c1cc(C)c2cc([16*])cc([16*])c2n1 [4*]CC(F)(F)F [1*]C([6*])=O
|
<SMILES>
CNc1cc(Oc2ccc(F)c(F)c2)nc(C)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Oc2ccncn2)cc1
|
<SMILES>
CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cnc4c(c3)OCO4)cc2[nH]1
<BRICS>
[MASK]
<ANSWER>
[9*]n1cccn1 [4*]CC [16*]c1cnc2c(c1)OCO2 [5*]N[5*] [14*]c1nc2c([16*])cc([16*])cc2[nH]1 [1*]C([1*])=O
|
<CANONICAL>
CCc1nc(NC(=O)C(F)(F)F)nc(NC(=O)C(F)(F)F)c1-c1ccc(Cl)cc1
<RANDOMIZED>
c1(c(nc(nc1NC(=O)C(F)(F)F)NC(=O)C(F)(F)F)CC)-c1ccc(cc1)Cl
|
<SMILES>
CC(C[NH+]1C2CCC1CC2)C(N)=S
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]1C2CCC1CC2 [4*]CC(C)C(N)=S
|
<SMILES>
CC(C)(C)CCNc1ncc(Cl)cn1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [14*]c1ncc(Cl)cn1 [4*]CCC(C)(C)C
|
<SMILES>
Cc1cnc(NC(=O)c2ccc(O)cc2)s1
<RANDOM_SMILES>
n1cc(C)sc1NC(=O)c1ccc(cc1)O c1(ccc(cc1)O)C(=O)Nc1ncc(s1)C Oc1ccc(C(Nc2ncc(C)s2)=O)cc1
<SELFIES>
[C][C][=C][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][Ring1][#C]
<BRICS>
[16*]c1ccc(O)cc1 [5*]N[5*] [1*]C([6*])=... |
<SMILES>
O=C(C=C1CCCC1)N(CCO)CCO
<RANDOM_SMILES>
C(=O)(N(CCO)CCO)C=C1CCCC1 C(C(=O)N(CCO)CCO)=C1CCCC1 C1(CCCC1)=CC(N(CCO)CCO)=O
<SELFIES>
[O][=C][Branch1][=Branch2][C][=C][C][C][C][C][Ring1][Branch1][N][Branch1][Ring2][C][C][O][C][C][O]
<BRICS>
[4*]CCO [7*]C1CCCC1 [5*]N([5*])[5*] [1*]C(=O)C[7*]
<SCAFFOLD>
C=C1CCCC1... |
<SMILES>
Cc1cc(NC(=O)c2ccccc2F)ccc1NC(=O)C[NH+]1CCOCC1
<RANDOM_SMILES>
c1c(cc(C)c(NC(C[NH+]2CCOCC2)=O)c1)NC(=O)c1ccccc1F c1ccc(c(c1)C(Nc1ccc(c(c1)C)NC(=O)C[NH+]1CCOCC1)=O)F O=C(Nc1ccc(c(C)c1)NC(=O)C[NH+]1CCOCC1)c1c(cccc1)F
<SELFIES>
[C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branc... |
<SMILES>
CC1C([Si](C)(C)F)C(CC(=O)N(CCO)Cc2ccccc2)OC12C(=O)N(Cc1ccccc1)c1ccc(NC(=O)C3CCC[NH2+]3)cc12
<BRICS>
[MASK]
<ANSWER>
[13*]C1CCC[NH2+]1 [1*]C(=O)C[8*] [4*]CCO [5*]N[5*] [4*]C[8*] [16*]c1ccccc1 [8*]CN1C(=O)C2(OC([13*])C([Si](C)(C)F)C2C)c2cc([16*])ccc21 [5*]N([5*])[5*] [1*]C([6*])=O
|
<CANONICAL>
Cc1c(C(=O)N2CCCc3ccccc32)oc2c1C(=NNC(=O)COc1ccc(Cl)cc1Cl)CCC2
<RANDOMIZED>
c1(oc2c(c1C)C(CCC2)=NNC(COc1ccc(cc1Cl)Cl)=O)C(=O)N1CCCc2c1cccc2
|
<CANONICAL>
CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)N2CCCC3(CC3)C2)c1
<RANDOMIZED>
C1CCC2(CN1C(c1cc(ccc1)S(N(C)C1CCCCC1)(=O)=O)=O)CC2
|
<CANONICAL>
Cc1cccc(CC(Cl)c2cc(Br)c(Cl)s2)c1
<RANDOMIZED>
s1c(C(Cc2cccc(c2)C)Cl)cc(Br)c1Cl
|
<SMILES>
CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccccc1
|
<CANONICAL>
CCOC(=O)CN(C=O)CCCC=COC
<RANDOMIZED>
C(CCN(C=O)CC(OCC)=O)C=COC
|
<SMILES>
O=C(CSc1ccc(Cl)cc1)NN=Cc1ccc(OCc2cccc(F)c2)c(I)c1
<BRICS>
[MASK]
<ANSWER>
[4*]CC(=O)NN=Cc1ccc([16*])c(I)c1 [11*]S[11*] [3*]O[3*] [16*]c1cccc(F)c1 [4*]C[8*] [16*]c1ccc(Cl)cc1
|
<SMILES>
Cc1ccc(C(N)=[NH+]O)cc1NC(=O)CC(F)(F)F
<RANDOM_SMILES>
c1(c(ccc(c1)C(N)=[NH+]O)C)NC(=O)CC(F)(F)F [NH+](=C(N)c1cc(c(cc1)C)NC(CC(F)(F)F)=O)O C(CC(=O)Nc1cc(ccc1C)C(N)=[NH+]O)(F)(F)F
<SELFIES>
[C][C][=C][C][=C][Branch1][#Branch1][C][Branch1][C][N][=NH1+1][O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][B... |
<SMILES>
CCC(C)CC(C)Nc1ccc(N)nc1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [4*]C(C)CC(C)CC [16*]c1ccc(N)nc1
|
<SMILES>
CC[NH+](CC(=O)NC(C)C)Cc1cc(C)ccc1C
<RANDOM_SMILES>
c1c(c(cc(C)c1)C[NH+](CC(=O)NC(C)C)CC)C c1(C)ccc(C)c(C[NH+](CC(=O)NC(C)C)CC)c1 c1(C)c(C[NH+](CC)CC(NC(C)C)=O)cc(cc1)C
<SELFIES>
[C][C][NH1+1][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C... |
<SMILES>
Cc1cc(C(=O)NC2CCCCC2)ccc1NC(=O)C[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2cc(C(=O)Nc3ccccc3C)ccc2C)CC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c(C)c1 [5*][NH+]1CCC([15*])CC1 [16*]c1ccc(C)c([16*])c1 [5*]N1CCCC1[13*] [15*]C1CCCCC1 [5*]N[5*] [1*]C([6*])=O [16*]c1ccccc1C [1*]C(=O)C[4*]
|
<SMILES>
CCOCc1nc(N)cc(N(CC)c2ccc(F)cc2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Nc2ccncn2)cc1
|
<SMILES>
COc1cc(C=C2SC(=[NH+]c3ccc(C)cc3)N(CC(C)C)C2=O)cc(Br)c1OCc1ccc(Br)cc1
<BRICS>
[MASK]
<ANSWER>
[7*]C1SC(=[NH+]c2ccc(C)cc2)N([10*])C1=O [16*]c1cc([16*])c([16*])c(Br)c1 [3*]O[3*] [16*]c1ccc(Br)cc1 [8*]CC(C)C [4*]C[8*] [7*]C[8*] [3*]OC
|
<SMILES>
CCNc1ncc(C)c(Nc2ccccc2SC(F)F)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Nc2ccncn2)cc1
|
<SMILES>
Cn1ncc(-c2cc(Br)c3c(c2)CC(C)(C)O3)c1N
<RANDOM_SMILES>
CC1(C)Cc2cc(-c3cnn(C)c3N)cc(c2O1)Br n1n(C)c(N)c(-c2cc3CC(C)(Oc3c(Br)c2)C)c1 Nc1n(ncc1-c1cc(Br)c2OC(Cc2c1)(C)C)C
<SELFIES>
[C][N][N][=C][C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][C][Br][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][Branch1][C][... |
<SMILES>
CC1=Cc2oc3c(C(C)C)c(O)c(O)cc3c2CO1
<RANDOM_SMILES>
C1(C)=Cc2oc3c(cc(c(c3C(C)C)O)O)c2CO1 c1(c(c(O)cc2c3c(oc21)C=C(C)OC3)O)C(C)C CC(C)c1c(c(cc2c3c(oc12)C=C(OC3)C)O)O
<SELFIES>
[C][C][=C][C][O][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][O][C][=Ring1][=C][C... |
<SMILES>
CC1CCCCOC(C[NH+](C)Cc2ccc(Cl)c(Cl)c2)C(C)CN(C(C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1
<BRICS>
[MASK]
<ANSWER>
[10*]N1CC(C)C([13*])OCCCCC(C)Oc2ccc([16*])cc2C1=O [5*][NH+]([5*])C [5*]N[5*] [4*]C[8*] [16*]c1ccc(Cl)c(Cl)c1 [12*]S(=O)(=O)c1ccc(F)cc1 [8*]C(C)CO
|
<SMILES>
COC(=O)c1cc(Br)ccc1S(=O)(=O)NNC(=O)c1cccn1C
<BRICS>
[MASK]
<ANSWER>
[6*]C(=O)NNS(=O)(=O)c1ccc(Br)cc1[16*] [1*]C([6*])=O [3*]OC [14*]c1cccn1C
|
<CANONICAL>
CCC[NH+]=C(N)N[Si](OC)(OC)OC
<RANDOMIZED>
C(C)C[NH+]=C(N)N[Si](OC)(OC)OC
|
<CANONICAL>
CCS(=O)(=O)c1ccc(Sc2nc(Nc3cc(C)[nH]n3)c(OC)c(N3CCC(CC[NH+]4C5CCCC4CCC5)CC3)n2)cc1
<RANDOMIZED>
C1C2[NH+](C(CC1)CCC2)CCC1CCN(c2c(OC)c(Nc3n[nH]c(C)c3)nc(n2)Sc2ccc(cc2)S(CC)(=O)=O)CC1
|
<SMILES>
CCn1ccnc1C[NH2+]CC1(C)CC[NH+](C)CC1
<RANDOM_SMILES>
C1C(CC[NH+](C1)C)(C[NH2+]Cc1nccn1CC)C C1C(CC[NH+](C1)C)(C[NH2+]Cc1nccn1CC)C C1(C[NH2+]Cc2nccn2CC)(C)CC[NH+](CC1)C
<SELFIES>
[C][C][N][C][=C][N][=C][Ring1][Branch1][C][NH2+1][C][C][Branch1][C][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][Branch2]
<BRICS>
[9... |
<SMILES>
Cc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)NCCc4ccccc4)c(N)c23)cc1
<RANDOM_SMILES>
C(Cc1ccccc1)NC(=O)c1c(c2c(-c3ccc(cc3)C)c(c(nc2s1)N)C#N)N c1(c(C#N)c(nc2sc(C(NCCc3ccccc3)=O)c(c12)N)N)-c1ccc(cc1)C c1c(ccc(c1)C)-c1c(c(nc2sc(c(N)c21)C(=O)NCCc1ccccc1)N)C#N
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=C][Branc... |
<SMILES>
CN(C(=O)C(=O)c1c[nH]c2cc(F)ccc12)C1CCS(=O)(=O)C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1CCS(=O)(=O)C1)C(=O)c1c[nH]c2ccccc12
|
<SMILES>
CCn1c2ccccc2c2cc(CN(C)C(=O)C3CCN(S(C)(=O)=O)CC3)ccc21
<RANDOM_SMILES>
C1(C(N(Cc2cc3c4ccccc4n(CC)c3cc2)C)=O)CCN(S(=O)(C)=O)CC1 O=C(C1CCN(S(=O)(=O)C)CC1)N(C)Cc1ccc2n(c3ccccc3c2c1)CC C(N(C(=O)C1CCN(CC1)S(C)(=O)=O)C)c1cc2c3c(cccc3)n(CC)c2cc1
<SELFIES>
[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Br... |
<CANONICAL>
CC(C)Nc1ccnc(NC(C)(C)C)n1
<RANDOMIZED>
CC(C)(Nc1nc(NC(C)C)ccn1)C
|
<CANONICAL>
COc1cccc(Cl)c1C[NH+]1C2CCCC1CC([NH3+])C2
<RANDOMIZED>
[NH+]1(Cc2c(cccc2Cl)OC)C2CC(CC1CCC2)[NH3+]
|
<SMILES>
CCN(CCCNc1ncnc(Cl)c1Br)S(C)(=O)=O
<BRICS>
[MASK]
<ANSWER>
[4*]CCC[4*] [4*]CC [5*]N[5*] [5*]N([5*])[5*] [14*]c1ncnc(Cl)c1Br [12*]S(C)(=O)=O
|
<CANONICAL>
COCC(C)CNS(=O)(=O)c1csc(C[NH3+])c1
<RANDOMIZED>
C(c1scc(c1)S(=O)(NCC(COC)C)=O)[NH3+]
|
<SMILES>
CCC(CC)C1C[NH+]=C(NCc2cc(F)ccc2F)S1
<RANDOM_SMILES>
CCC(C1C[NH+]=C(NCc2cc(ccc2F)F)S1)CC C1(SC(=[NH+]C1)NCc1c(ccc(c1)F)F)C(CC)CC [NH+]1=C(NCc2c(ccc(c2)F)F)SC(C1)C(CC)CC
<SELFIES>
[C][C][C][Branch1][Ring1][C][C][C][C][NH1+1][=C][Branch1][#C][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][S][Rin... |
<SMILES>
COCC(=O)Nc1cccc(CNC(=O)C(C)Oc2ccc(-c3ccccc3)cc2)c1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [16*]c1ccc([16*])cc1 [3*]O[3*] [16*]c1cccc([16*])c1 [5*]N[5*] [4*]C[8*] [16*]c1ccccc1 [3*]OC [1*]C(=O)C[4*]
|
<SMILES>
COCCNC(=O)C[NH+](C)Cc1ccc(OC)c(OC)c1
<RANDOM_SMILES>
O=C(NCCOC)C[NH+](C)Cc1ccc(c(c1)OC)OC C(c1ccc(c(OC)c1)OC)[NH+](CC(NCCOC)=O)C O(C)CCNC(C[NH+](Cc1cc(c(cc1)OC)OC)C)=O
<SELFIES>
[C][O][C][C][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][R... |
<SMILES>
CCOCC[NH+](CC(=O)[O-])CP(=O)([O-])[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
Cc1ccc(C(=O)Nc2ccccc2F)cc1NC(=O)C(C)[NH+]1CCC(C(=O)Nc2cccc(Cl)c2Cl)CC1
<RANDOM_SMILES>
c1(ccc(cc1NC(=O)C(C)[NH+]1CCC(CC1)C(Nc1c(c(ccc1)Cl)Cl)=O)C(=O)Nc1ccccc1F)C C(=O)(C(C)[NH+]1CCC(CC1)C(Nc1cccc(Cl)c1Cl)=O)Nc1cc(C(=O)Nc2ccccc2F)ccc1C c1ccc(c(c1)F)NC(c1ccc(C)c(NC(C(C)[NH+]2CCC(C(=O)Nc3c(c(Cl)ccc3)Cl)CC2)=O)c... |
<SMILES>
Cc1ccccc1NC(=O)C(C)S(=O)CC(O)CO
<RANDOM_SMILES>
c1cc(c(NC(=O)C(S(=O)CC(CO)O)C)cc1)C CC(S(CC(O)CO)=O)C(Nc1ccccc1C)=O C(C(O)CS(C(C)C(Nc1ccccc1C)=O)=O)O
<SELFIES>
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][=Branch1][C][=O][C][C][Branch1][C][O][C][O]
<BRICS>
[5*]N[5*]... |
<SMILES>
C=CC(=O)Oc1c(F)cccc1F
<RANDOM_SMILES>
c1cc(c(c(c1)F)OC(=O)C=C)F C(C(Oc1c(F)cccc1F)=O)=C O(c1c(cccc1F)F)C(=O)C=C
<SELFIES>
[C][=C][C][=Branch1][C][=O][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F]
<BRICS>
[16*]c1c(F)cccc1F [3*]O[3*] [1*]C(=O)C=C
<SCAFFOLD>
c1ccccc1
<TAGS>
aromatic ring
|
<SMILES>
Cc1c(NC(=O)C[NH+]2CCC(C(=O)Nc3cccc(C(=O)NCC(C)C)c3)CC2)cccc1C(=O)Nc1ccccc1F
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)Nc1cccc(C(=O)Nc2ccccc2)c1
|
<SMILES>
O=C([O-])C(=O)NCC(O)c1ccc(Cl)cc1Cl
<RANDOM_SMILES>
C(NC(=O)C([O-])=O)C(O)c1ccc(cc1Cl)Cl C(C(=O)[O-])(=O)NCC(c1ccc(cc1Cl)Cl)O O=C(NCC(O)c1c(Cl)cc(Cl)cc1)C([O-])=O
<SELFIES>
[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
<BRICS>
... |
<SMILES>
CC(=O)N1CCN(C(=O)C[NH+]2CCC(c3nc(=O)[nH][nH]3)CC2)CC1
<RANDOM_SMILES>
C1N(CCN(C1)C(C)=O)C(C[NH+]1CCC(c2nc([nH][nH]2)=O)CC1)=O C(N1CCN(C(C)=O)CC1)(C[NH+]1CCC(CC1)c1[nH][nH]c(=O)n1)=O O=c1nc(C2CC[NH+](CC(=O)N3CCN(C(=O)C)CC3)CC2)[nH][nH]1
<SELFIES>
[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][... |
<SMILES>
COc1cc(-c2nc3ccccc3c(=O)n2NCc2ccc(Cl)cc2)ccc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1c2ccccc2nc(-c2ccccc2)n1NCc1ccccc1
|
<SMILES>
CC(CO)N(C)C(=O)C1CCC(NC(=O)CC2CCCC2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CC1CCCC1)NC1CCCCC1
|
<CANONICAL>
Cc1ccc(C(=O)Nc2ccc(C(=O)c3ncc(CC(=O)[O-])c4ccccc34)cc2)cc1
<RANDOMIZED>
C(Nc1ccc(cc1)C(=O)c1c2c(c(CC([O-])=O)cn1)cccc2)(=O)c1ccc(cc1)C
|
<SMILES>
[N-]=[N+]=NCCC(=Cc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C=Cc1ccccc1)c1ccccc1
|
<SMILES>
CCCC(=O)ON1CCN2c3ccccc3Cc3ccccc3C2C1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c(c1)Cc1ccccc1N1CCNCC21
|
<SMILES>
O=C([O-])c1cc(Oc2cc(F)ccc2F)cs1
<RANDOM_SMILES>
c1c(cc(C(=O)[O-])s1)Oc1c(F)ccc(c1)F c1(Oc2c(ccc(F)c2)F)cc(sc1)C([O-])=O c1(F)ccc(cc1Oc1cc(sc1)C([O-])=O)F
<SELFIES>
[O][=C][Branch1][C][O-1][C][=C][C][Branch1][=C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][S][Ring1][=C]
<BRICS>
[3*]O[3*] ... |
<SMILES>
NC(=O)C([NH2+]C1CCCCC1)c1cccc(F)c1
<RANDOM_SMILES>
[NH2+](C1CCCCC1)C(c1cccc(F)c1)C(=O)N C1([NH2+]C(c2cccc(c2)F)C(=O)N)CCCCC1 Fc1cc(C(C(=O)N)[NH2+]C2CCCCC2)ccc1
<SELFIES>
[N][C][=Branch1][C][=O][C][Branch1][#Branch2][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch... |
<SMILES>
CCNC(=[NH+]CC(CCO)CC(C)C)N1CC[NH+](CC(=O)N2CCCC2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH+]1CCNCC1)N1CCCC1
|
<SMILES>
COC(=O)C1(C)CC(C(=O)c2ccc(C)cc2)C(c2cccc(OC)c2)[NH2+]1
<BRICS>
[MASK]
<ANSWER>
[6*]C([6*])=O [16*]c1cccc([16*])c1 [13*]C1[NH2+]C([13*])(C)CC1[15*] [16*]c1ccc(C)cc1 [1*]C([6*])=O [3*]OC
|
<SMILES>
COc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N4CCCC4)cnn3)cc2)cc1C(N)=O
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCCC1 [14*]c1cc([16*])cnn1 [16*]c1ccc([16*])cc1 [6*]C(N)=O [5*]N[5*] [12*]S(=O)(=O)c1ccc([16*])c([16*])c1 [3*]OC
|
<CANONICAL>
CC[NH2+]C1(C(=O)[O-])CCC(Sc2cc(C)ccc2C)C1
<RANDOMIZED>
[NH2+](C1(CCC(Sc2c(C)ccc(c2)C)C1)C([O-])=O)CC
|
<SMILES>
CCOC1(C(O)Cc2cc(F)ccc2Br)CCCC(C)C1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CCC2CCCCC2)cc1
|
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