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<SMILES>
Cc1cc(C([NH3+])CO)cn1C
<RANDOM_SMILES>
OCC([NH3+])c1cc(C)n(C)c1 n1(C)cc(C(CO)[NH3+])cc1C Cn1c(C)cc(c1)C(CO)[NH3+]
<SELFIES>
[C][C][=C][C][Branch1][#Branch1][C][Branch1][C][NH3+1][C][O][=C][N][Ring1][=Branch2][C]
<BRICS>
[8*]C([NH3+])CO [16*]c1cc(C)n(C)c1
<SCAFFOLD>
c1cc[nH]c1
<TAGS>
aromatic ring
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<SMILES>
CC(C)c1nc(CNC(=O)Cc2ccc(Cl)cc2)cs1
<BRICS>
[MASK]
<ANSWER>
[14*]c1csc([14*])n1 [1*]C(=O)C[8*] [5*]N[5*] [8*]C(C)C [4*]C[8*] [16*]c1ccc(Cl)cc1
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<SMILES>
COc1ccc(OC)c(C([NH3+])CSc2ccncn2)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c([16*])c1 [4*]CC([8*])[NH3+] [11*]S[11*] [3*]OC [14*]c1ccncn1
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<SMILES>
COc1ccc(C[NH+](CC(=O)NCC(C)C)C2CC2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C[NH2+]C2CC2)cc1
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<SMILES>
CNS(=O)(=O)c1cc(Br)ccc1I
<BRICS>
[MASK]
<ANSWER>
[5*]NC [12*]S(=O)(=O)c1cc(Br)ccc1I
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<SMILES>
COc1cccc(OCCN2CC[NH+](C(C(=O)[O-])c3cc(C)c(OC)c(C)c3)CC2)c1
<RANDOM_SMILES>
COc1c(C)cc(cc1C)C(C(=O)[O-])[NH+]1CCN(CCOc2cccc(OC)c2)CC1 C(C(c1cc(c(OC)c(C)c1)C)[NH+]1CCN(CCOc2cccc(OC)c2)CC1)(=O)[O-] Cc1cc(C(C(=O)[O-])[NH+]2CCN(CCOc3cccc(c3)OC)CC2)cc(C)c1OC
<SELFIES>
[C][O][C][=C][C][=C][C][Branch2][Ring2][#Bra... |
<CANONICAL>
CCOC(=O)C(CC)n1cnc2c(nnn2-c2ccc(F)cc2F)c1=O
<RANDOMIZED>
c1(F)c(-n2nnc3c2ncn(C(C(OCC)=O)CC)c3=O)ccc(c1)F
|
<SMILES>
CCCOc1ccc(NC(=O)c2cnc(C)nc2N)cc1
<RANDOM_SMILES>
c1c(NC(=O)c2cnc(nc2N)C)ccc(OCCC)c1 O(c1ccc(NC(c2cnc(nc2N)C)=O)cc1)CCC c1c(ccc(NC(c2cnc(C)nc2N)=O)c1)OCCC
<SELFIES>
[C][C][C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][C][=C][Ring1][P]
<... |
<SMILES>
CCOc1ccc(C(=O)Oc2ccc3c(c2)OC([NH3+])=C(C#N)C3c2ccc(OCc3ccc(F)cc3)c(OCC)c2)cc1
<RANDOM_SMILES>
O=C(Oc1cc2OC(=C(C(c3cc(OCC)c(cc3)OCc3ccc(F)cc3)c2cc1)C#N)[NH3+])c1ccc(OCC)cc1 c1c(c(OCc2ccc(cc2)F)ccc1C1C(=C(Oc2c1ccc(OC(c1ccc(cc1)OCC)=O)c2)[NH3+])C#N)OCC C1(Oc2c(C(C=1C#N)c1ccc(OCc3ccc(cc3)F)c(OCC)c1)ccc(c2)OC(=O)... |
<SMILES>
O=C(C1CCC1)N1CCC(Cc2cccc3ncccc23)C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C1CCC1)N1CCC(Cc2cccc3ncccc23)C1
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<SMILES>
CCCN(CC)c1ccc(C2Nc3cccc4c3C(C=CC4)[NH2+]2)c(O)c1
<RANDOM_SMILES>
c1ccc2c3C(C=CC2)[NH2+]C(Nc31)c1ccc(N(CC)CCC)cc1O c1cc2c3C(C=CC2)[NH2+]C(Nc3c1)c1c(cc(N(CC)CCC)cc1)O C1C=CC2c3c1cccc3NC([NH2+]2)c1ccc(N(CC)CCC)cc1O
<SELFIES>
[C][C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=C... |
<SMILES>
CCCCCOc1cc(C)ccc1CNC(=O)CCC1CC[NH2+]C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCC1CC[NH2+]C1)NCc1ccccc1
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<SMILES>
CC1[Se]c2ccccc2N1CCCOS(=O)(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c(c1)NC[Se]2
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<SMILES>
[NH3+]CC(=O)Nc1ccc(OC(=O)C(Cc2ccc(OCCCNc3ccccn3)cc2)NC(=O)c2c(Cl)cccc2Cl)cc1
<BRICS>
[MASK]
<ANSWER>
[4*]CCC[4*] [16*]c1ccc([16*])cc1 [3*]O[3*] [14*]c1ccccn1 [5*]N[5*] [16*]c1c(Cl)cccc1Cl [1*]C(=O)C[NH3+] [1*]C(=O)C([4*])C[8*] [1*]C([6*])=O
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<SMILES>
CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C)C1C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(N2CCCC2)cc1
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<SMILES>
CC(NC(=O)N1CCC(C)C1C(=O)[O-])C(=O)NC1CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CNC(=O)N1CCCC1)NC1CC1
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<SMILES>
Cc1ccc(C(=O)[O-])c([N+](=O)[O-])c1F
<BRICS>
[MASK]
<ANSWER>
[6*]C(=O)[O-] [16*]c1ccc(C)c(F)c1[N+](=O)[O-]
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<CANONICAL>
CCC1C[NH+](CC(=O)c2cccc(OC)c2)CCN1C
<RANDOMIZED>
c1(cccc(OC)c1)C(=O)C[NH+]1CC(N(CC1)C)CC
|
<SMILES>
c1ccc2c(c1)c1ccccc1c1nc3cc4nsnc4cc3nc21
<RANDOM_SMILES>
c1ccc2c(c1)c1c(c3c2cccc3)nc2cc3nsnc3cc2n1 c12c(cccc2)c2c(cccc2)c2c1nc1cc3nsnc3cc1n2 c12c(c3c(cccc3)c3nc4c(nc31)cc1c(nsn1)c4)cccc2
<SELFIES>
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=... |
<CANONICAL>
C=CCCC(NN)c1sc(C)nc1C
<RANDOMIZED>
c1(c(nc(C)s1)C)C(NN)CCC=C
|
<SMILES>
CCOc1ccccc1-c1sc2c(NN=Cc3ccc(OC)c(O)c3)ncnc2c1OC
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [4*]CC [3*]O[3*] [14*]c1sc2c(NN=Cc3ccc([16*])c(O)c3)ncnc2c1[16*] [3*]OC
|
<CANONICAL>
Cc1nc2ccccc2n1CC1CC[NH+](CC(=O)NC(C)C2CC3CCC2C3)CC1
<RANDOMIZED>
C(n1c2ccccc2nc1C)C1CC[NH+](CC(=O)NC(C2C3CC(C2)CC3)C)CC1
|
<SMILES>
C[NH+](C)C(c1ccc(C(C)(C)C)cc1)C1CC[NH2+]CC1
<RANDOM_SMILES>
C1[NH2+]CCC(C(c2ccc(cc2)C(C)(C)C)[NH+](C)C)C1 c1c(ccc(c1)C([NH+](C)C)C1CC[NH2+]CC1)C(C)(C)C C1[NH2+]CCC(C1)C([NH+](C)C)c1ccc(cc1)C(C)(C)C
<SELFIES>
[C][NH1+1][Branch1][C][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][... |
<SMILES>
O=C(C[NH+]1CCCC1C(=O)Nc1cc(Cl)cc(Cl)c1)NCc1cccs1
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]1CCCC1[13*] [5*]N[5*] [4*]C[8*] [14*]c1cccs1 [1*]C([6*])=O [16*]c1cc(Cl)cc(Cl)c1 [1*]C(=O)C[4*]
|
<CANONICAL>
COc1ccc(CNc2ccccc2C(OCl)c2ccccc2Cl)c(OC)c1
<RANDOMIZED>
c1(NCc2ccc(cc2OC)OC)ccccc1C(OCl)c1c(Cl)cccc1
|
<SMILES>
Cc1cc2c(o1)CC(C)(C)CC2[NH2+]Cc1cccc(Br)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C[NH2+]C2CCCc3occc32)cc1
|
<SMILES>
CCOC(=O)C(=Cc1ccc(C(F)(F)F)cc1)CP(=O)(c1ccccc1)N(CC)CC
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([7*])CP(=O)(c1ccccc1)N(CC)CC [4*]CC [3*]O[3*] [16*]c1ccc([16*])cc1 [8*]C(F)(F)F [7*]C[8*]
|
<SMILES>
CCCc1ccc(OC(C)C(=O)Nc2ccccc2C(F)(F)F)cc1
<RANDOM_SMILES>
N(c1c(C(F)(F)F)cccc1)C(=O)C(Oc1ccc(cc1)CCC)C CC(Oc1ccc(cc1)CCC)C(=O)Nc1c(cccc1)C(F)(F)F O(C(C(Nc1ccccc1C(F)(F)F)=O)C)c1ccc(cc1)CCC
<SELFIES>
[C][C][C][C][=C][C][=C][Branch2][Ring1][O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ri... |
<SMILES>
Cc1csc(=NC(=O)NCC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)n1-c1ccccc1C(C)C
<RANDOM_SMILES>
FC(F)(F)Oc1ccc(cc1)-n1nc(nc1)-c1ccc(cc1)C(CNC(=O)N=c1n(-c2c(C(C)C)cccc2)c(cs1)C)C n1c(-c2ccc(cc2)C(C)CNC(N=c2scc(n2-c2ccccc2C(C)C)C)=O)nn(-c2ccc(cc2)OC(F)(F)F)c1 s1cc(n(-c2ccccc2C(C)C)c1=NC(=O)NCC(c1ccc(cc1)-c1ncn(-... |
<SMILES>
CSc1ccc(NC(=O)C2CCCCC2(C)[NH3+])nc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccn1)C1CCCCC1
|
<CANONICAL>
O=C(Oc1cccc2c1C(=O)OC2=O)c1ccc(Cl)cc1
<RANDOMIZED>
c1cc(C(=O)Oc2cccc3c2C(=O)OC3=O)ccc1Cl
|
<SMILES>
Cc1nc2c(o1)CCN(c1cc(C3NNC4CC(F)C(OC(C)C)CC43)ncn1)C2
<BRICS>
[MASK]
<ANSWER>
[14*]c1cc([14*])ncn1 [13*]C1NNC2CC(F)C([15*])CC12 [3*]O[3*] [4*]C(C)C [5*]N1CCc2oc(C)nc2C1
|
<SMILES>
Cc1csc(CNc2nc(N)ns2)c1
<RANDOM_SMILES>
c1c(csc1CNc1nc(ns1)N)C c1c(C)csc1CNc1snc(n1)N c1(nc(ns1)N)NCc1scc(c1)C
<SELFIES>
[C][C][=C][S][C][Branch1][=N][C][N][C][=N][C][Branch1][C][N][=N][S][Ring1][=Branch1][=C][Ring1][=N]
<BRICS>
[14*]c1nc(N)ns1 [5*]N[5*] [4*]C[8*] [14*]c1cc(C)cs1
<SCAFFOLD>
c1csc(CNc2ncns2... |
<CANONICAL>
CCOC1CC(CC(Cl)c2cc(F)c(Br)cc2F)C1
<RANDOMIZED>
c1(F)cc(c(F)cc1Br)C(Cl)CC1CC(C1)OCC
|
<SMILES>
Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCCSC(C)(C)C)c2)cc1
<RANDOM_SMILES>
c1c(cccc1N(S(=O)(c1ccc(C)cc1)=O)C)C(=O)NCCSC(C)(C)C C(SCCNC(=O)c1cc(N(C)S(c2ccc(cc2)C)(=O)=O)ccc1)(C)(C)C c1(N(C)S(=O)(=O)c2ccc(C)cc2)cccc(C(NCCSC(C)(C)C)=O)c1
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branc... |
<CANONICAL>
CCNc1cc(NC(C)CC)nc(COC)n1
<RANDOMIZED>
n1c(nc(cc1NCC)NC(CC)C)COC
|
<SMILES>
CC(C)C1CC[NH+](C(C)S)C1
<BRICS>
[MASK]
<ANSWER>
[4*]C(C)S [8*]C(C)C [5*][NH+]1CCC([15*])C1
|
<SMILES>
CCN1B(F)N(CC)B(N([Si](C)(C)C)[Si](C)(C)C)N(CC)B1F
<RANDOM_SMILES>
C[Si](C)(N([Si](C)(C)C)B1N(CC)B(N(B(N1CC)F)CC)F)C B1(N([Si](C)(C)C)[Si](C)(C)C)N(CC)B(F)N(B(F)N1CC)CC [Si](C)(C)(C)N(B1N(B(N(CC)B(F)N1CC)F)CC)[Si](C)(C)C
<SELFIES>
[C][C][N][B][Branch1][C][F][N][Branch1][Ring1][C][C][B][Branch2][Ring1][Ring2]... |
<SMILES>
Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccncc2)c1
<RANDOM_SMILES>
c12sc(C(Nc3c(C(Nc4ccncc4)=O)cc(cc3)C)=O)c(Cl)c1cccc2 c1c(C)cc(c(c1)NC(c1c(c2c(s1)cccc2)Cl)=O)C(=O)Nc1ccncc1 c1cc(NC(=O)c2c(ccc(c2)C)NC(c2sc3c(c2Cl)cccc3)=O)ccn1
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][S][C]... |
<SMILES>
CC[NH+](CC)CCC#CC(O)(c1ccccc1)C1CCCCC1
<BRICS>
[MASK]
<ANSWER>
[4*]CC [4*]CCC#CC([8*])([8*])O [5*][NH+]([5*])[5*] [15*]C1CCCCC1 [16*]c1ccccc1
|
<SMILES>
COc1ccc2c(c1)C(N1CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC1)=[NH+]c1ccc(C)cc1O2
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc([16*])c1 [5*]N[5*] [8*]C(F)(F)F [5*]N1CCN(C2=[NH+]c3ccc(C)cc3Oc3ccc([16*])cc32)CC1 [1*]C([1*])=O [3*]OC
|
<SMILES>
CC1(COc2ccc(Cl)cc2NC(=O)Nc2cnc(C#N)cn2)COC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(Cl)cc1[16*] [15*]C1(C)COC1 [3*]O[3*] [14*]c1cnc(C#N)cn1 [5*]N[5*] [4*]C[8*] [1*]C([1*])=O
|
<SMILES>
CC(=O)OC1OC(CF)C(C)C(C)C1C
<BRICS>
[MASK]
<ANSWER>
[8*]CF [1*]C(C)=O [3*]O[3*] [13*]C1OC([13*])C(C)C(C)C1C
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<SMILES>
O=C(OCC(=O)N1CCCC(c2nc3ccccc3s2)C1)c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCCC([15*])C1 [3*]O[3*] [16*]c1ccccc1 [1*]C([6*])=O [1*]C(=O)C[4*] [14*]c1nc2ccccc2s1
|
<SMILES>
CCOC(=O)CSCCCc1cn(-c2cccnc2)c2ccccc12
<SCAFFOLD>
[MASK]
<ANSWER>
c1cncc(-n2ccc3ccccc32)c1
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<SMILES>
Cc1cc(N(C)C)nc(NCCNC(=O)C2(c3ccccc3)CCOCC2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCNc1ncccn1)C1(c2ccccc2)CCOCC1
|
<SMILES>
CCc1ccc(CC)c(C([NH2+]C)c2ccc(CC)s2)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c([16*])c1 [5*][NH2+]C [4*]C([8*])[8*] [8*]CC [14*]c1ccc([14*])s1
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<SMILES>
CN(C(=O)C1CCN(C(=O)C2CC2)CC1)C1CCS(=O)(=O)C1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [15*]C1CCS(=O)(=O)C1 [5*]N1CCC([15*])CC1 [5*]N([5*])C [1*]C([6*])=O
|
<CANONICAL>
CCSCC[NH2+]CCC(=O)N1CCCCC1
<RANDOMIZED>
C(=O)(N1CCCCC1)CC[NH2+]CCSCC
|
<SMILES>
OC(Cc1ncn[nH]1)(Cc1ncn[nH]1)c1ccc(Cl)cc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C(Cc2ncn[nH]2)Cc2ncn[nH]2)cc1
|
<CANONICAL>
CC(=O)N1CCCN(C(=O)Nc2ccc(Br)cc2F)CC1
<RANDOMIZED>
Fc1cc(Br)ccc1NC(N1CCCN(C(C)=O)CC1)=O
|
<SMILES>
CS(=O)CCCNC(=O)CC1CCCC[NH2+]1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CC[NH2+]CC1
|
<SMILES>
Cc1cccc(C)c1NC(=O)CNc1ccccc1OC(C)C
<BRICS>
[MASK]
<ANSWER>
[16*]c1c(C)cccc1C [16*]c1ccccc1[16*] [3*]O[3*] [4*]C(C)C [5*]N[5*] [1*]C(=O)C[4*]
|
<CANONICAL>
O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnn(C2CCCCC2)c1Cl
<RANDOMIZED>
C1C2(CC3C(C1CC(C3)C2)NC(=O)c1cnn(C2CCCCC2)c1Cl)O
|
<SMILES>
CCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCC(C)CCCC
<BRICS>
[MASK]
<ANSWER>
CCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCC(C)CCCC
|
<SMILES>
CCCCOc1c(C)cc(=O)n(CCCOC)c1[O-]
<RANDOM_SMILES>
C(C)CCOc1c(n(c(=O)cc1C)CCCOC)[O-] COCCCn1c([O-])c(c(C)cc1=O)OCCCC COCCCn1c(=O)cc(c(c1[O-])OCCCC)C
<SELFIES>
[C][C][C][C][O][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][O][C][C][=Ring1][=N][O-1]
<BRICS>
[4*]CCC[8*] [3*]O[3*] [9*... |
<SMILES>
Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)c(C)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)N1CCc2nc[nH]c2C1
|
<CANONICAL>
NC(=O)CN1CN(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc21
<RANDOMIZED>
c1(cccc(c1)CN1CN(CC(=O)N)c2c(cccc2)S1(=O)=O)[N+]([O-])=O
|
<SMILES>
O=C(Nc1c(CO)sc2c1CCCC2)c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[8*]CO [14*]c1sc2c(c1[16*])CCCC2 [5*]N[5*] [16*]c1ccccc1 [1*]C([6*])=O
|
<SMILES>
Cc1cc([N+](=O)[O-])ccc1NC(=O)c1nn(C)c(=O)c2ccccc12
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1n[nH]c(=O)c2ccccc12
|
<CANONICAL>
Cc1ccc(C(=O)Nc2ccccc2F)cc1NC(=O)C(C)[NH+]1CCC(C(=O)NC(C)C(=O)Nc2ccc(C(N)=O)c(Cl)c2)CC1
<RANDOMIZED>
c1cccc(c1F)NC(c1cc(c(C)cc1)NC(=O)C([NH+]1CCC(CC1)C(=O)NC(C)C(Nc1ccc(c(Cl)c1)C(=O)N)=O)C)=O
|
<SMILES>
NC(=O)C1CC(F)CN1C(=O)COCCc1ccccc1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [5*]N1CC(F)CC1[13*] [3*]O[3*] [6*]C(N)=O [16*]c1ccccc1 [1*]C(=O)C[4*]
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<SMILES>
O=C([O-])C12CC3(I)CC1(I)CC3(C(=O)[O-])C2
<BRICS>
[MASK]
<ANSWER>
[6*]C(=O)[O-] [15*]C12CC3([15*])CC1(I)CC3(I)C2
|
<SMILES>
COc1cccc(C(C)NC(=O)c2coc(-c3ccc4[nH]nc(N)c4c3)n2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccccc1)c1coc(-c2ccc3[nH]ncc3c2)n1
|
<SMILES>
CC(C)c1cnn2c(Nc3ccc(S(C)(=O)=O)nc3)cc(NC3CCC([NH3+])CC3)nc12
<BRICS>
[MASK]
<ANSWER>
[14*]c1cc([14*])n2ncc([16*])c2n1 [5*]N[5*] [8*]C(C)C [15*]C1CCC([NH3+])CC1 [16*]c1ccc(S(C)(=O)=O)nc1
|
<CANONICAL>
N#CC(Cc1ccc(F)cc1)c1ccccc1F
<RANDOMIZED>
c1cccc(c1C(C#N)Cc1ccc(cc1)F)F
|
<SMILES>
CC(NC1C2CN(C(=O)OC(C)(C)C)CC21)C(F)F
<BRICS>
[MASK]
<ANSWER>
[4*]C(C)C(F)F [3*]O[3*] [5*]N[5*] [1*]C([1*])=O [4*]C(C)(C)C [5*]N1CC2C([15*])C2C1
|
<SMILES>
CN(C)c1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1C(=O)NCCc1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)Nc1cccc(C(=O)NCCc2ccccc2)c1
|
<SMILES>
CCOC(=O)c1ccc2c(c1)sc(=NC(=O)c1cccc(OC)c1)n2CCOC
<RANDOM_SMILES>
c1(C(N=c2n(CCOC)c3c(s2)cc(C(OCC)=O)cc3)=O)cccc(c1)OC N(C(c1cc(OC)ccc1)=O)=c1sc2c(n1CCOC)ccc(C(=O)OCC)c2 C(OCC)(=O)c1cc2sc(=NC(c3cc(OC)ccc3)=O)n(CCOC)c2cc1
<SELFIES>
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Br... |
<SMILES>
COc1ccc(COc2ccccc2O)c(C(=O)[O-])c1
<RANDOM_SMILES>
COc1cc(c(COc2c(O)cccc2)cc1)C([O-])=O O=C([O-])c1c(COc2ccccc2O)ccc(OC)c1 O(c1ccccc1O)Cc1c(C(=O)[O-])cc(OC)cc1
<SELFIES>
[C][O][C][=C][C][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][... |
<SMILES>
CCN(C(=O)COC(=O)c1c(C)oc(-n2cccc2)c1C#N)C1CCS(=O)(=O)C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COC(=O)c1coc(-n2cccc2)c1)NC1CCS(=O)(=O)C1
|
<CANONICAL>
CCCNC(=O)CN(CCC)C(=O)c1ccnc2c(C(=O)OCC)cnn12
<RANDOMIZED>
C(CC)N(C(=O)c1ccnc2n1ncc2C(OCC)=O)CC(=O)NCCC
|
<SMILES>
C=c1[nH]n(-c2ccccc2)c(=O)c1=CNc1ccc(OCC)cc1
<BRICS>
[MASK]
<ANSWER>
[5*]NC=c1c(=C)[nH]n([9*])c1=O [4*]CC [3*]O[3*] [16*]c1ccc([16*])cc1 [16*]c1ccccc1
|
<CANONICAL>
CC(=O)OCC[NH+](C)C1CCN(C(=O)OC(C)(C)C)C1
<RANDOMIZED>
C1CN(CC1[NH+](CCOC(C)=O)C)C(=O)OC(C)(C)C
|
<SMILES>
CC(=O)C(=Cc1ccc(C(C)C)cc1)CCl
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [7*]C[8*] [8*]C(C)C [7*]C(CCl)C(C)=O
|
<SMILES>
O=C1NC2(CCCC2)C(=O)N1CCC[NH2+]Cc1cnn(Cc2ccccc2)c1
<RANDOM_SMILES>
[NH2+](Cc1cn(nc1)Cc1ccccc1)CCCN1C(NC2(C1=O)CCCC2)=O C1CC2(NC(N(C2=O)CCC[NH2+]Cc2cn(nc2)Cc2ccccc2)=O)CC1 C1CC2(C(N(CCC[NH2+]Cc3cnn(Cc4ccccc4)c3)C(=O)N2)=O)CC1
<SELFIES>
[O][=C][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=Branch1][... |
<SMILES>
COC(=O)C1Cc2ccc(cc2)Oc2cccc(c2)CC(=O)NC(c2ccc(OC)c(-c3c(CO)cc(OC)cc3OC)c2)C(=O)N1
<BRICS>
[MASK]
<ANSWER>
[8*]CO [16*]c1ccc([16*])c([16*])c1 [16*]c1cc([16*])c([16*])c([16*])c1 [1*]C([6*])=O [3*]OC [13*]C1Cc2ccc(cc2)Oc2cccc(c2)CC(=O)NC([13*])C(=O)N1
|
<SMILES>
CCOCCCNC(=O)C(C#N)=C[NH2+]CC(=O)OC
<RANDOM_SMILES>
O=C(C(=C[NH2+]CC(OC)=O)C#N)NCCCOCC O(CC)CCCNC(C(C#N)=C[NH2+]CC(OC)=O)=O C(#N)C(C(=O)NCCCOCC)=C[NH2+]CC(=O)OC
<SELFIES>
[C][C][O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][NH2+1][C][C][=Branch1][C][=O][O][C]
<BRICS>
[1*]C(=O)C(C#N)=C[NH2... |
<SMILES>
Cn1c(=O)c2ccn(C3CC(O)C(CO)O3)c2n(C)c1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1[nH]c(=O)c2ccn(C3CCCO3)c2[nH]1
|
<SMILES>
Oc1ccccc1C1CCC(O)C[NH2+]1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C2CCCC[NH2+]2)cc1
|
<SMILES>
COC1CCCC(Nc2ccc(-n3nccn3)cc2)C1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCC([15*])C1 [16*]c1ccc([16*])cc1 [5*]N[5*] [9*]n1nccn1 [3*]OC
|
<SMILES>
c1ccc2c(c1)oc1cccc(-c3ccc(-n4c5ccccc5c5nc6c7ccccc7c7ccccc7n6c54)cc3)c12
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [9*]n1c2ccccc2c2nc3c4ccccc4c4ccccc4n3c21 [16*]c1cccc2oc3ccccc3c12
|
<CANONICAL>
C[NH+](C)CCCO[SiH](C)C
<RANDOMIZED>
C(C[NH+](C)C)CO[SiH](C)C
|
<SMILES>
Cc1nn(C(C)C(C)Oc2ccc(F)c(C3C[NH+](CC(C)O)C3)c2)c2ncnc(N)c12
<BRICS>
[MASK]
<ANSWER>
[4*]C(C)C([8*])C [3*]O[3*] [16*]c1ccc(F)c([16*])c1 [9*]n1nc(C)c2c(N)ncnc21 [5*][NH+]1CC([15*])C1 [4*]CC(C)O
|
<SMILES>
O=C(C[NH+]1CCc2ccccc2CC1)NCc1ccccn1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccccn1 [5*]N[5*] [4*]C[8*] [5*][NH+]1CCc2ccccc2CC1 [1*]C(=O)C[4*]
|
<SMILES>
CCOc1cc(C=C2N=C(c3ccccc3)OC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1OC(c2ccccc2)=NC1=Cc1ccc(OS(=O)(=O)c2ccccc2)cc1
|
<SMILES>
Cc1cncc(NS(=O)(=O)c2ccccc2C#CC[NH3+])c1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [16*]c1cncc(C)c1 [12*]S(=O)(=O)c1ccccc1C#CC[NH3+]
|
<SMILES>
COC(=O)CC1CC2C(=O)CCC(C(=O)OC)(Cc3cc4c(cc31)OCO4)C2(C)C
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [3*]OC [1*]C(=O)CC1CC2C(=O)CCC([15*])(Cc3cc4c(cc31)OCO4)C2(C)C
|
<SMILES>
[O-]P(O)c1ccc(Cc2ccccc2)cc1
<BRICS>
[MASK]
<ANSWER>
[8*]C[8*] [16*]c1ccc(P([O-])O)cc1 [16*]c1ccccc1
|
<CANONICAL>
O=c1cc(C2CSCC[NH2+]2)[nH]c(=O)[nH]1
<RANDOMIZED>
c1(cc(=O)[nH]c([nH]1)=O)C1CSCC[NH2+]1
|
<SMILES>
CCc1cccc(CN(CC(O)C([NH3+])Cc2cc(F)cc(F)c2)C(=O)CCC(=O)Nc2ccc(F)c(Cl)c2)c1
<RANDOM_SMILES>
c1(CN(CC(O)C([NH3+])Cc2cc(F)cc(F)c2)C(=O)CCC(=O)Nc2ccc(c(c2)Cl)F)cccc(c1)CC c1c(cc(CC([NH3+])C(CN(C(=O)CCC(Nc2cc(Cl)c(F)cc2)=O)Cc2cc(CC)ccc2)O)cc1F)F C(C(N(CC(C(Cc1cc(cc(c1)F)F)[NH3+])O)Cc1cc(CC)ccc1)=O)CC(Nc1ccc(F)c(c1... |
<SMILES>
CCC(C)C(NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CCC[NH+]=C(N)N)NC(=O)CC1CCC([NH2+]CCc2ccc3ccccc3c2)CC1)C(C)CC)C(N)=O
<RANDOM_SMILES>
O=C(C(NC(=O)C(NC(=O)C(NC(=O)C(NC(C(NC(CC1CCC([NH2+]CCc2cc3ccccc3cc2)CC1)=O)CCC[NH+]=C(N)N)=O)C(C)CC)CC([O-])=O)CCC[NH+]=C(N)N)C(CC)C)N C(CC1CCC(CC1)[NH2+]CCc1... |
<SMILES>
CCN=c1scc(-c2cc(OC)c(OC)c(OC)c2)n1N=C(C)CC(C)C
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc([16*])c([16*])c([16*])c1 [3*]OC [14*]c1csc(=NCC)n1N=C(C)CC(C)C
|
<SMILES>
COCC(C)OCC(O)C[NH+]1CCC([NH3+])CC1
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]1CCC([NH3+])CC1 [3*]O[3*] [4*]CC(O)C[4*] [4*]CC([4*])C [3*]OC
|
<SMILES>
COc1cc(OC)c(CNC(=O)C2Cc3c([nH]c4ccc(C(=O)[O-])cc34)C(c3ccc(-c4ccccc4)cc3)[NH2+]2)c(OC)c1
<RANDOM_SMILES>
c12c(CC(C(NCc3c(cc(cc3OC)OC)OC)=O)[NH2+]C2c2ccc(-c3ccccc3)cc2)c2cc(ccc2[nH]1)C([O-])=O O(c1c(CNC(C2[NH2+]C(c3c(c4c(ccc(C(=O)[O-])c4)[nH]3)C2)c2ccc(-c3ccccc3)cc2)=O)c(cc(c1)OC)OC)C [nH]1c2ccc(C([O-])=O)cc2... |
<SMILES>
O=C(C[NH+]1CCC(NC(=O)c2ccc(-c3cccs3)[nH]c2=O)CC1)Nc1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH+]1CCC(NC(=O)c2ccc(-c3cccs3)[nH]c2=O)CC1)Nc1ccccc1
|
<SMILES>
COc1ccc(OCCNc2cc(C)nc(Nc3c(C)cc(C)cc3C)n2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [3*]O[3*] [5*]N[5*] [4*]CC[4*] [14*]c1cc(C)nc([14*])n1 [16*]c1c(C)cc(C)cc1C [3*]OC
|
<SMILES>
Cc1cccc(C(=O)Nc2ccc(NC(=O)CNC(=O)C3CC[NH+](C(C)C(=O)Nc4ccc(C(=O)NC5CCCC5)cc4C)CC3)cc2Cl)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CNC(=O)C1CC[NH+](CC(=O)Nc2ccc(C(=O)NC3CCCC3)cc2)CC1)Nc1ccc(NC(=O)c2ccccc2)cc1
|
<SMILES>
OC(COc1ccc(Cl)cc1Cl)Cn1nnc2ccccc21
<RANDOM_SMILES>
c1(cc(Cl)c(cc1)OCC(Cn1nnc2c1cccc2)O)Cl c1c(Cl)cc(c(OCC(Cn2c3ccccc3nn2)O)c1)Cl C(COc1ccc(cc1Cl)Cl)(O)Cn1nnc2ccccc21
<SELFIES>
[O][C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch... |
<SMILES>
CCOc1ccc(Cl)cc1C=Nc1ccccc1I
<BRICS>
[MASK]
<ANSWER>
[4*]CC [16*]c1ccc(Cl)cc1C=Nc1ccccc1I [3*]O[3*]
|
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