text stringlengths 37 3.91k |
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<SMILES>
CC1CN(S(=O)(=O)C2CCCNC2)CCCO1
<BRICS>
[MASK]
<ANSWER>
[12*]S(=O)(=O)C1CCCNC1 [5*]N1CCCOC(C)C1
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<SMILES>
CC(=O)N1CCN(C(=O)CCN(Cc2ccco2)c2nc(Cc3ccc(F)cc3)ns2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCN(Cc1ccco1)c1nc(Cc2ccccc2)ns1)N1CCNCC1
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<CANONICAL>
CC1([NH2+]Cc2cccc(Cl)c2Cl)CCOCC1
<RANDOMIZED>
C1OCCC(C1)(C)[NH2+]Cc1c(c(Cl)ccc1)Cl
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<SMILES>
COC(C)CCC(=O)Nc1ccc(C#CCO)c(F)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<SMILES>
CCc1nc(Br)cc(-c2cnn(CC)c2)n1
<RANDOM_SMILES>
c1(cn(nc1)CC)-c1cc(Br)nc(n1)CC c1(Br)nc(CC)nc(-c2cn(CC)nc2)c1 c1(cc(nc(CC)n1)-c1cn(CC)nc1)Br
<SELFIES>
[C][C][C][=N][C][Branch1][C][Br][=C][C][Branch1][N][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1][=N][Ring1][=C]
<BRICS>
[8*]CC [9*]n1cc([16*])cn1 [1... |
<SMILES>
Nc1cc2cc(C(F)(F)F)c(CCl)cc2s1
<RANDOM_SMILES>
c1c2c(sc(N)c2)cc(c1C(F)(F)F)CCl s1c(cc2c1cc(CCl)c(c2)C(F)(F)F)N c12cc(N)sc1cc(CCl)c(C(F)(F)F)c2
<SELFIES>
[N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][Ring1][C][Cl][C][=C][Ring1][N][S][Ring1][#C]
<BRICS>
[8*]C(F)(F)F ... |
<SMILES>
COc1ccc(F)cc1S(=O)(=O)N1CCN(c2cc(-n3cnc(C)c3C)nc(C)n2)CC1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCN([5*])CC1 [14*]c1cc([14*])nc(C)n1 [12*]S(=O)(=O)c1cc(F)ccc1[16*] [9*]n1cnc(C)c1C [3*]OC
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<SMILES>
CC[NH+]1CCN(CC(N)(C#N)c2ccccc2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CCN2CC[NH2+]CC2)cc1
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<CANONICAL>
O=C(C[NH+]1CCc2sccc2C1)c1cc([N+](=O)[O-])c[nH]1
<RANDOMIZED>
s1c2c(cc1)C[NH+](CC(=O)c1[nH]cc(c1)[N+](=O)[O-])CC2
|
<SMILES>
Cn1ccc(COc2c(N)cc(Cl)cc2Br)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(OCc2cc[nH]n2)cc1
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<SMILES>
Cc1ccc(C#N)c(SCCC(=O)Nc2cc(Cl)ccc2C)n1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCSc1ccccn1)Nc1ccccc1
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<SMILES>
CC(CO)Nc1cnc(C(C)C)nc1C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
c1cncnc1
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<SMILES>
COc1ccccc1NCCC(=O)N1CC[NH+](CC=Cc2ccccc2)CC1
<RANDOM_SMILES>
c1ccc(c(c1)OC)NCCC(=O)N1CC[NH+](CC=Cc2ccccc2)CC1 [NH+]1(CC=Cc2ccccc2)CCN(CC1)C(=O)CCNc1c(OC)cccc1 C(CNc1c(cccc1)OC)C(=O)N1CC[NH+](CC=Cc2ccccc2)CC1
<SELFIES>
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=Branch1][C][=O][N][C][C][NH1+1][... |
<SMILES>
O=C([O-])C1CC(Cc2ccco2)CC[NH2+]1
<RANDOM_SMILES>
C1C[NH2+]C(C([O-])=O)CC1Cc1ccco1 [O-]C(=O)C1CC(Cc2occc2)CC[NH2+]1 C1C(Cc2occc2)CC([NH2+]C1)C([O-])=O
<SELFIES>
[O][=C][Branch1][C][O-1][C][C][C][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][NH2+1][Ring1][N]
<BRICS>
[6*]C(=O)[O-] [14*]c1ccco1 ... |
<SMILES>
N#CC1(c2cc(F)cc(F)c2)CCN(C(=O)[O-])CC1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)[O-] [16*]c1cc(F)cc(F)c1 [5*]N1CCC([15*])(C#N)CC1
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<SMILES>
CCSCCN1CCC[NH2+]C2(CCCCC2)C1
<RANDOM_SMILES>
C1CCC2([NH2+]CCCN(C2)CCSCC)CC1 C1[NH2+]C2(CCCCC2)CN(CC1)CCSCC N1(CC2(CCCCC2)[NH2+]CCC1)CCSCC
<SELFIES>
[C][C][S][C][C][N][C][C][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N]
<BRICS>
[5*]N1CCC[NH2+]C2(CCCCC2)C1 [4*]CC [4*]CC[4*] [11*... |
<SMILES>
Cc1cc(C(=O)NCc2n[nH]c(C)n2)nc(C)n1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1nc[nH]n1)c1ccncn1
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<SMILES>
Clc1cc2nc(CCC(c3ccc(Br)cc3)C3CC[NH+](Cc4ccccc4)CC3)[nH]c2cc1Cl
<BRICS>
[MASK]
<ANSWER>
[8*]CCC([8*])[8*] [14*]c1nc2cc(Cl)c(Cl)cc2[nH]1 [5*][NH+]1CCC([15*])CC1 [16*]c1ccc(Br)cc1 [4*]C[8*] [16*]c1ccccc1
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<SMILES>
O=C([O-])c1cc(Cl)oc1-c1ccc2c(c1)CCCC2
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc2c(c1)CCCC2 [6*]C(=O)[O-] [14*]c1oc(Cl)cc1[16*]
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<SMILES>
CNc1nc(NCC(O)C(F)(F)F)nc2c(NC)nc(Cl)nc12
<BRICS>
[MASK]
<ANSWER>
[5*]NC [5*]N[5*] [4*]CC(O)C(F)(F)F [14*]c1nc([14*])c2nc(Cl)nc([14*])c2n1
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<SMILES>
CC1CCC(NC2=[NH+]CCN(C(=O)OC(C)(C)C)C2)C1
<RANDOM_SMILES>
C(OC(N1CC[NH+]=C(NC2CCC(C)C2)C1)=O)(C)(C)C CC(C)(C)OC(=O)N1CC(=[NH+]CC1)NC1CC(CC1)C C1(C)CC(CC1)NC1=[NH+]CCN(C1)C(OC(C)(C)C)=O
<SELFIES>
[C][C][C][C][C][Branch2][Ring1][=Branch2][N][C][=NH1+1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C... |
<SMILES>
Cc1nnn2c(N)c(C(=O)OC(C)(C)C)c3cc(F)ccc3c12
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [3*]O[3*] [4*]C(C)(C)C [16*]c1c(N)n2nnc(C)c2c2ccc(F)cc12
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<SMILES>
Cc1ccccc1C(=O)NCCC(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C
<BRICS>
[MASK]
<ANSWER>
[16*]c1cnc2c(c1)c(=O)n(C)c(=O)n2C [5*]N[5*] [1*]C(=O)CC[4*] [1*]C([6*])=O [16*]c1ccccc1C
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<SMILES>
CCC[NH2+]CC1CCC1CCCC(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCC1
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<SMILES>
CN1CC[NH+](CC(=O)Nc2ccccc2CS(=O)c2nc3ccccc3[nH]2)CC1
<BRICS>
[MASK]
<ANSWER>
[8*]CS(=O)c1nc2ccccc2[nH]1 [16*]c1ccccc1[16*] [5*][NH+]1CCN(C)CC1 [5*]N[5*] [1*]C(=O)C[4*]
|
<SMILES>
O=C(Nc1ncc(Br)nc1Br)c1cnccn1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1cnccn1)c1cnccn1
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<SMILES>
Cc1nn(CC(O)C[NH+]2CCCCCCC2)c(C)c1N
<SCAFFOLD>
[MASK]
<ANSWER>
c1cnn(CCC[NH+]2CCCCCCC2)c1
|
<CANONICAL>
CCNc1ccc(C(=O)N2CCC(OCC)CC2)cn1
<RANDOMIZED>
C1(CCN(C(c2ccc(NCC)nc2)=O)CC1)OCC
|
<SMILES>
CNc1ncnc2ccc(-c3ccc(CNc4ncccc4C(=O)NCC4=CCC(F)C(F)=C4)s3)cc12
<RANDOM_SMILES>
N(c1c(C(NCC2=CCC(C(F)=C2)F)=O)cccn1)Cc1ccc(s1)-c1cc2c(cc1)ncnc2NC FC1C(=CC(=CC1)CNC(=O)c1c(nccc1)NCc1ccc(-c2ccc3ncnc(c3c2)NC)s1)F C(Nc1ncccc1C(NCC1=CCC(C(F)=C1)F)=O)c1sc(cc1)-c1ccc2ncnc(c2c1)NC
<SELFIES>
[C][N][C][=N][C][=N][C][=C... |
<SMILES>
CCCN(C(C)=O)c1cc(N2CC[NH+](C)CC2)ccc1S(=O)(=O)c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(c1ccccc1)c1ccc(N2CC[NH2+]CC2)cc1
|
<SMILES>
CC(OC(=O)c1ccccc1OC(F)F)C(N)=O
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [3*]O[3*] [4*]C(C)C(N)=O [1*]C([6*])=O [3*]OC(F)F
|
<CANONICAL>
C=CC1(C)CCC2(O)C3(C)CC(O)CC(C)(CO)C3CC3OC32C1
<RANDOMIZED>
OC1CC2(C)C(CC3OC43C2(O)CCC(C=C)(C4)C)C(C1)(CO)C
|
<SMILES>
CC1CCCCC1CCc1ccccc1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCCC1C [16*]c1ccccc1 [8*]CC[8*]
|
<SMILES>
NC(=O)c1cc(F)cc2c1cnn2-c1nc2c(c(NCc3ccccc3)n1)C[NH2+]C2
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CNc2nc(-n3ncc4ccccc43)nc3c2C[NH2+]C3)cc1
|
<CANONICAL>
CCOC(=O)C[NH2+]C(C)(C(=O)N1CCCCC1)c1ccc2c(c1)nc(CNc1ccc(C(N)=[NH2+])cc1)n2C
<RANDOMIZED>
[NH2+](CC(=O)OCC)C(C)(C(=O)N1CCCCC1)c1cc2c(cc1)n(c(CNc1ccc(C(=[NH2+])N)cc1)n2)C
|
<CANONICAL>
COC(=O)c1ccncc1NCC1c2ccc(Br)cc2CCN1C(=O)OC(C)(C)C
<RANDOMIZED>
c1(ccncc1NCC1c2c(cc(cc2)Br)CCN1C(OC(C)(C)C)=O)C(OC)=O
|
<SMILES>
COc1cccc(-c2snnc2SC(C)C(=O)[O-])c1
<RANDOM_SMILES>
c1(-c2c(nns2)SC(C([O-])=O)C)cccc(c1)OC c1(SC(C)C([O-])=O)nnsc1-c1cc(ccc1)OC c1(cc(ccc1)-c1c(nns1)SC(C([O-])=O)C)OC
<SELFIES>
[C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][S][N][=N][C][=Ring1][Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][O-1][=C][Ring1]... |
<SMILES>
COc1cccc(C(=O)NC2CCC[NH+](C3Cc4ccccc4C3)C2)c1OC
<BRICS>
[MASK]
<ANSWER>
[15*]C1Cc2ccccc2C1 [5*]N[5*] [5*][NH+]1CCCC([15*])C1 [1*]C([6*])=O [3*]OC [16*]c1cccc([16*])c1[16*]
|
<SMILES>
COCc1c(C(=O)NNc2ccccc2Cl)cnn1-c1ccnc2cc(Cl)ccc12
<RANDOM_SMILES>
c1cc(NNC(=O)c2cnn(c2COC)-c2c3c(cc(Cl)cc3)ncc2)c(Cl)cc1 c1c(Cl)c(NNC(=O)c2cnn(c2COC)-c2ccnc3cc(ccc32)Cl)ccc1 N(NC(=O)c1cnn(-c2c3c(ncc2)cc(cc3)Cl)c1COC)c1c(cccc1)Cl
<SELFIES>
[C][O][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][N][C][=C][C][=C][C... |
<SMILES>
Cc1cc(Cl)c(NC(=O)N2CCC([NH3+])C(C)C2)cc1C
<RANDOM_SMILES>
Cc1cc(Cl)c(cc1C)NC(=O)N1CCC(C(C1)C)[NH3+] [NH3+]C1CCN(C(Nc2cc(c(C)cc2Cl)C)=O)CC1C C1C(C(CN(C1)C(Nc1c(cc(c(c1)C)C)Cl)=O)C)[NH3+]
<SELFIES>
[C][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][NH3+1][C... |
<SMILES>
COc1ccc(CNc2ccc(OC)cc2CO)cc1
<BRICS>
[MASK]
<ANSWER>
[8*]CO [16*]c1ccc([16*])c([16*])c1 [16*]c1ccc([16*])cc1 [5*]N[5*] [4*]C[8*] [3*]OC
|
<SMILES>
CCc1cccc2sc(N(CC[NH+](CC)CC)C(=O)c3ccn(C)n3)nc12
<BRICS>
[MASK]
<ANSWER>
[4*]CC [5*][NH+]([5*])[5*] [14*]c1nc2c([16*])cccc2s1 [14*]c1ccn(C)n1 [4*]CC[4*] [5*]N([5*])[5*] [8*]CC [1*]C([6*])=O
|
<CANONICAL>
COc1nc2c(F)c(F)ccc2c(C=O)c1Cl
<RANDOMIZED>
Fc1c(ccc2c1nc(OC)c(Cl)c2C=O)F
|
<SMILES>
FC(F)COCC[NH2+]CC1CCC=CO1
<RANDOM_SMILES>
C1CC(C[NH2+]CCOCC(F)F)OC=C1 O1C=CCCC1C[NH2+]CCOCC(F)F C1OC(C[NH2+]CCOCC(F)F)CCC=1
<SELFIES>
[F][C][Branch1][C][F][C][O][C][C][NH2+1][C][C][C][C][C][=C][O][Ring1][=Branch1]
<BRICS>
[3*]O[3*] [4*]CC[4*] [4*]C[8*] [5*][NH2+][5*] [13*]C1CCC=CO1 [4*]CC(F)F
<SCAFFOLD>
C... |
<SMILES>
Cc1cc(C)c(OCc2cncs2)c(N)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(OCc2cncs2)cc1
|
<SMILES>
C=CC(=O)OC1(CC)OOC1(C)OC(=O)OC(C)(C)C
<RANDOM_SMILES>
C(=O)(OC(C)(C)C)OC1(C)C(OC(=O)C=C)(CC)OO1 C(C1(OOC1(C)OC(=O)OC(C)(C)C)OC(=O)C=C)C O(C1(C)OOC1(CC)OC(=O)C=C)C(OC(C)(C)C)=O
<SELFIES>
[C][=C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][C][O][O][C][Ring1][=Branch1][Branch1][C][C][O][C][=Branch1][C][=O][O]... |
<SMILES>
CC(C)(C)C1CCC(C(O)c2cc(Br)ccc2F)CC1
<RANDOM_SMILES>
Fc1ccc(cc1C(C1CCC(C(C)(C)C)CC1)O)Br Fc1ccc(cc1C(C1CCC(C(C)(C)C)CC1)O)Br c1c(cc(c(c1)F)C(O)C1CCC(CC1)C(C)(C)C)Br
<SELFIES>
[C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][P][C][Branch1][C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F... |
<SMILES>
O=C([O-])c1ccc([N+](=O)[O-])c(NC2CCCC2CO)n1
<RANDOM_SMILES>
C1CCC(CO)C1Nc1nc(ccc1[N+]([O-])=O)C([O-])=O C1CCC(C1Nc1nc(ccc1[N+]([O-])=O)C(=O)[O-])CO c1(nc(c(cc1)[N+](=O)[O-])NC1CCCC1CO)C(=O)[O-]
<SELFIES>
[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][O][N][C... |
<SMILES>
O=C(NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1)N(Cc1ccccc1)c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1Oc2ccccc2O1)N(Cc1ccccc1)c1ccccc1
|
<SMILES>
O=c1[nH]c(=O)c2ncn(COCCCCP(=O)([O-])[O-])c2[nH]1
<RANDOM_SMILES>
O=c1[nH]c(=O)c2c(n(cn2)COCCCCP([O-])([O-])=O)[nH]1 [nH]1c(=O)c2c(n(cn2)COCCCCP(=O)([O-])[O-])[nH]c1=O C(CP([O-])([O-])=O)CCOCn1c2c(c([nH]c([nH]2)=O)=O)nc1
<SELFIES>
[O][=C][NH1][C][=Branch1][C][=O][C][N][=C][N][Branch1][#C][C][O][C][C][C][C][P... |
<SMILES>
Cc1ccc(-c2csc(NC(=O)c3cc(Cl)c4c(c3)OCO4)n2)s1
<BRICS>
[MASK]
<ANSWER>
[14*]c1csc([14*])n1 [16*]c1cc(Cl)c2c(c1)OCO2 [14*]c1ccc(C)s1 [5*]N[5*] [1*]C([6*])=O
|
<SMILES>
C[NH+](C)CCOc1ccc(-c2ccc(O)c(Cl)c2)cc1
<RANDOM_SMILES>
c1c(-c2ccc(cc2)OCC[NH+](C)C)ccc(c1Cl)O c1c(-c2ccc(cc2)OCC[NH+](C)C)cc(Cl)c(c1)O C(C[NH+](C)C)Oc1ccc(-c2cc(Cl)c(cc2)O)cc1
<SELFIES>
[C][NH1+1][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][B... |
<CANONICAL>
O=[N+]([O-])c1c(OC(F)(F)F)cccc1S(=O)(=O)Cl
<RANDOMIZED>
c1ccc(OC(F)(F)F)c(c1S(=O)(Cl)=O)[N+](=O)[O-]
|
<SMILES>
CCCN(CC1CC1)CC([NH3+])(C(=O)OCC)C1CC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [4*]CC [3*]O[3*] [4*]CCC [1*]C(=O)C([8*])([NH3+])C[4*] [4*]C[8*] [5*]N([5*])[5*]
|
<SMILES>
CC(C)C(=O)Nc1ccc(C(=O)COC(=O)c2cc(Cl)ccc2F)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COC(=O)c1ccccc1)c1ccccc1
|
<SMILES>
CCCN(CCC)C(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O
<RANDOM_SMILES>
CCCN(C(=O)c1cn(c2c(cc(cc2)S(=O)(N2CCCC2)=O)c1=O)C)CCC C1CN(CC1)S(c1cc2c(c(C(N(CCC)CCC)=O)cn(c2cc1)C)=O)(=O)=O Cn1cc(c(c2c1ccc(c2)S(=O)(=O)N1CCCC1)=O)C(=O)N(CCC)CCC
<SELFIES>
[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][N... |
<SMILES>
CCCC(Nc1ncc(F)c(N2C(=O)OCC2C(C)O)n1)c1noc(Cc2ccccc2)n1
<RANDOM_SMILES>
C1(N(C(C(C)O)CO1)c1nc(NC(CCC)c2nc(on2)Cc2ccccc2)ncc1F)=O c1(F)cnc(NC(c2noc(n2)Cc2ccccc2)CCC)nc1N1C(C(O)C)COC1=O OC(C1N(c2c(cnc(n2)NC(c2noc(n2)Cc2ccccc2)CCC)F)C(=O)OC1)C
<SELFIES>
[C][C][C][C][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1]... |
<CANONICAL>
CCc1nnc(C2CN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CCO2)o1
<RANDOMIZED>
C1(=O)Nc2ccc(S(=O)(=O)N3CCOC(C3)c3nnc(CC)o3)cc2CC1
|
<SMILES>
C=CCn1c(C)cc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1C
<BRICS>
[MASK]
<ANSWER>
[4*]CC([6*])=O [3*]O[3*] [9*]n1c(C)cc([16*])c1C [12*]S(=O)(=O)c1ccc(C)c([16*])c1 [8*]CC=C [1*]C([6*])=O [5*]N1CCCCC1
|
<CANONICAL>
c1cc(-c2ccccc2-n2c3ccccc3c3ccccc32)cc(-c2ccnc3c2sc2ccccc23)c1
<RANDOMIZED>
c1cc(-c2cccc(c2)-c2c(cccc2)-n2c3ccccc3c3c2cccc3)c2sc3c(cccc3)c2n1
|
<SMILES>
CCc1cccc(C[NH2+]CC(C([NH3+])Cc2cc(F)cc(F)c2)C(Sc2nncn2C)(C(=O)OC(=O)Cc2csc(NC(C)=O)n2)c2ccccc2)c1
<BRICS>
[MASK]
<ANSWER>
[14*]c1csc([14*])n1 [1*]C(=O)C[8*] [16*]c1cc(F)cc(F)c1 [1*]C(C)=O [3*]O[3*] [16*]c1cccc([16*])c1 [11*]S[11*] [5*]N[5*] [4*]C[8*] [16*]c1ccccc1
|
<SMILES>
Cc1ccc(-c2nnc(CNC(=O)C(C)(C)C)o2)cc1
<RANDOM_SMILES>
Cc1ccc(cc1)-c1nnc(CNC(C(C)(C)C)=O)o1 CC(C)(C)C(NCc1nnc(-c2ccc(cc2)C)o1)=O c1(CNC(=O)C(C)(C)C)oc(-c2ccc(C)cc2)nn1
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][N][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][... |
<SMILES>
Nc1ncc([N+](=O)[O-])c(Nc2cc(Br)c(F)cc2F)n1
<RANDOM_SMILES>
Fc1c(Br)cc(Nc2c(cnc(N)n2)[N+](=O)[O-])c(F)c1 N(c1nc(N)ncc1[N+]([O-])=O)c1c(cc(F)c(c1)Br)F n1c(Nc2cc(Br)c(cc2F)F)c([N+]([O-])=O)cnc1N
<SELFIES>
[N][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][P][N][C][=C][C][Branch1][C][Br... |
<SMILES>
CCCNC(=O)C(C)[NH2+]C(C)(C(=O)[O-])C(F)(F)F
<RANDOM_SMILES>
FC(C(C)(C(=O)[O-])[NH2+]C(C)C(=O)NCCC)(F)F FC(F)(C([NH2+]C(C(NCCC)=O)C)(C)C([O-])=O)F C(F)(F)(F)C(C([O-])=O)([NH2+]C(C(=O)NCCC)C)C
<SELFIES>
[C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH2+1][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][... |
<SMILES>
O=C(c1cccc(C(=O)N(c2ccccc2)c2ccccc2)c1-c1ccccn1)N(c1ccccc1)c1ccccc1
<RANDOM_SMILES>
c1ccc(cc1)N(C(c1cccc(c1-c1ncccc1)C(N(c1ccccc1)c1ccccc1)=O)=O)c1ccccc1 c1cccc(c1)N(C(=O)c1c(-c2ccccn2)c(ccc1)C(N(c1ccccc1)c1ccccc1)=O)c1ccccc1 N(C(=O)c1c(-c2ncccc2)c(ccc1)C(=O)N(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
<SELFIES>
... |
<SMILES>
COCc1noc(C[NH+]2CC(O)C(Cc3cc(C)[nH]n3)C2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1noc(C[NH+]2CCC(Cc3cc[nH]n3)C2)n1
|
<SMILES>
N#CC(=Cc1ccc(OCc2ccc(F)cc2)cc1)c1ccccc1F
<BRICS>
[MASK]
<ANSWER>
[7*]C([8*])C#N [16*]c1ccc([16*])cc1 [3*]O[3*] [16*]c1ccc(F)cc1 [4*]C[8*] [7*]C[8*] [16*]c1ccccc1F
|
<CANONICAL>
FC(F)(F)C(Cl)(Cl)Cc1cccc(Cl)c1Cl
<RANDOMIZED>
FC(C(Cl)(Cc1c(Cl)c(ccc1)Cl)Cl)(F)F
|
<SMILES>
CCC1(P2(=O)CC=C(C)C2)C=CC=CC1
<BRICS>
[MASK]
<ANSWER>
[8*]CC [15*]C1(P2(=O)CC=C(C)C2)C=CC=CC1
|
<CANONICAL>
CC(C)C(C)SCC([NH3+])c1cccc(C(F)(F)F)c1
<RANDOMIZED>
FC(F)(c1cccc(c1)C(CSC(C(C)C)C)[NH3+])F
|
<CANONICAL>
Clc1ccc(CCC[NH2+]CCc2ccccc2)cc1Cl
<RANDOMIZED>
c1ccccc1CC[NH2+]CCCc1ccc(Cl)c(c1)Cl
|
<SMILES>
CCC1C[NH+](CCc2ccc(N)cc2)CCO1
<BRICS>
[MASK]
<ANSWER>
[8*]CC [5*][NH+]1CCOC([13*])C1 [4*]CC[8*] [16*]c1ccc(N)cc1
|
<SMILES>
CCc1ccccc1NC(=O)CN1C(=O)NC(=Cc2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)C1=O
<RANDOM_SMILES>
c1(Br)c(c(cc(C=C2C(=O)N(CC(=O)Nc3c(cccc3)CC)C(=O)N2)c1)Br)OCc1ccc(cc1Cl)Cl C(=O)(Nc1c(CC)cccc1)CN1C(C(NC1=O)=Cc1cc(Br)c(OCc2c(Cl)cc(Cl)cc2)c(c1)Br)=O c1(cc(c(c(c1)Br)OCc1c(cc(cc1)Cl)Cl)Br)C=C1C(=O)N(CC(=O)Nc2c(cccc2)CC)C(=O)... |
<SMILES>
COc1ccccc1C(=O)N(Cc1ccncc1)Cc1ccc(OCC(C)C)cc1
<RANDOM_SMILES>
c1c(CN(Cc2ccncc2)C(c2c(cccc2)OC)=O)ccc(OCC(C)C)c1 c1cc(ccc1OCC(C)C)CN(C(=O)c1ccccc1OC)Cc1ccncc1 c1(OC)c(cccc1)C(N(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1)=O
<SELFIES>
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][... |
<SMILES>
CCOc1ccc(CN(C)C(NCCCc2nc(C(C)C)no2)=[NH+]C)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
[NH+]=C(NCCCc1ncno1)NCc1ccccc1
|
<SMILES>
CN(C)CC(C#N)CN1CCCC(C(N)=O)C1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCNCC1
|
<CANONICAL>
Fc1ccc(F)c(-n2c(CCCl)nc3c(F)cccc32)c1
<RANDOMIZED>
c1c(-n2c(CCCl)nc3c(cccc32)F)c(F)ccc1F
|
<CANONICAL>
Cc1c(Cl)cccc1-n1cc(CC#N)c(=O)cc1C
<RANDOMIZED>
C(Cc1cn(c(C)cc1=O)-c1c(C)c(Cl)ccc1)#N
|
<CANONICAL>
C=CCC(CC(CO)[NH2+]Cc1ccccc1)O[Si](C)(C)C(C)(C)C
<RANDOMIZED>
C(=C)CC(O[Si](C(C)(C)C)(C)C)CC([NH2+]Cc1ccccc1)CO
|
<CANONICAL>
C#CCCCCNc1nc(C2CC2)nc(Cl)c1C
<RANDOMIZED>
N(c1nc(nc(Cl)c1C)C1CC1)CCCCC#C
|
<CANONICAL>
CCn1ccc(-c2cc(=O)n3[nH]cc(-c4ccccc4)c3n2)n1
<RANDOMIZED>
n1c2n(c(=O)cc1-c1ccn(CC)n1)[nH]cc2-c1ccccc1
|
<CANONICAL>
COC(=O)N1CC[NH+](CC(=O)NCC(C)C)CC1
<RANDOMIZED>
COC(N1CC[NH+](CC(NCC(C)C)=O)CC1)=O
|
<SMILES>
CCC1Oc2ccc(C([NH3+])CC(C)C)cc2N(CCO)C1=O
<BRICS>
[MASK]
<ANSWER>
[8*]CC [8*]C([NH3+])CC(C)C [13*]C1Oc2ccc([16*])cc2N(CCO)C1=O
|
<SMILES>
CCCCc1ccc(NC(=O)c2csc(Br)c2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1csc(Br)c1 [16*]c1ccc([16*])cc1 [5*]N[5*] [1*]C([6*])=O [8*]CCCC
|
<CANONICAL>
Cc1nc(CNC(=O)NCC(C)(O)C(=O)[O-])oc1C
<RANDOMIZED>
Cc1c(C)nc(CNC(=O)NCC(C)(O)C(=O)[O-])o1
|
<SMILES>
[NH3+]C(C(=O)[O-])c1ccnc(Cl)c1Br
<BRICS>
[MASK]
<ANSWER>
[8*]C([NH3+])C(=O)[O-] [16*]c1ccnc(Cl)c1Br
|
<SMILES>
COc1ccc(Br)cc1C[NH+](C)CC(=O)Nc1cccc([N+](=O)[O-])c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH2+]Cc1ccccc1)Nc1ccccc1
|
<SMILES>
C(=Cc1ccc(COC2C3CC4CC2C[NH+](C4)C3)cc1)c1ccccc1
<RANDOM_SMILES>
C12CC3C(C(C1)C[NH+](C2)C3)OCc1ccc(cc1)C=Cc1ccccc1 c1c(COC2C3C[NH+]4CC(C3)CC2C4)ccc(C=Cc2ccccc2)c1 O(C1C2C[NH+]3CC(C2)CC1C3)Cc1ccc(C=Cc2ccccc2)cc1
<SELFIES>
[C][=Branch2][Ring2][C][=C][C][=C][C][=C][Branch2][Ring1][Branch1][C][O][C][C][C][C][C][... |
<SMILES>
CCOC(=O)c1cc(-c2ccc(F)cc2F)c2[nH]c(=O)c(F)cn2c1=O
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(F)cc1F [4*]CC [3*]O[3*] [16*]c1cc([16*])c2[nH]c(=O)c(F)cn2c1=O [1*]C([6*])=O
|
<SMILES>
CCCn1c(C2CC(=O)N(c3cccc(F)c3)C2)nc2ccccc21
<BRICS>
[MASK]
<ANSWER>
[10*]N1CC([15*])CC1=O [9*]n1c([14*])nc2ccccc21 [16*]c1cccc(F)c1 [8*]CCC
|
<CANONICAL>
O=C(c1c(Cl)cccc1Cl)N1CCc2cnc(N3CC[NH+](C4CCC4)CC3)nc2CC1
<RANDOMIZED>
c12CCN(C(c3c(cccc3Cl)Cl)=O)CCc1nc(nc2)N1CC[NH+](CC1)C1CCC1
|
<SMILES>
C=C(C)C(C)C(C)n1c2ccccc2c2ccccc21
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c(c1)[nH]c1ccccc12
|
<SMILES>
O=C([O-])C(CCO)NC(=O)N1CC2CCCC2C1
<RANDOM_SMILES>
N(C(CCO)C([O-])=O)C(N1CC2CCCC2C1)=O N(C(C(=O)[O-])CCO)C(N1CC2C(CCC2)C1)=O C1C2C(CCC2)CN1C(NC(C([O-])=O)CCO)=O
<SELFIES>
[O][=C][Branch1][C][O-1][C][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][Branch2]
<BRIC... |
<SMILES>
C[NH2+]CCCc1cnc(C2CCCS2(=O)=O)s1
<BRICS>
[MASK]
<ANSWER>
[4*]CCC[8*] [14*]c1cnc([14*])s1 [5*][NH2+]C [13*]C1CCCS1(=O)=O
|
<CANONICAL>
CN(CC(=O)N1CCCC1)S(=O)(=O)CCCCCl
<RANDOMIZED>
C(CCCS(N(C)CC(N1CCCC1)=O)(=O)=O)Cl
|
<SMILES>
COc1cccc(C(Cc2ccccc2)C(=O)N2CCC3(CC2)OCCO3)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc([16*])c1 [16*]c1ccccc1 [5*]N1CCC2(CC1)OCCO2 [1*]C(=O)C([8*])C[8*] [3*]OC
|
<SMILES>
C#CCC(CC)[NH2+]CCCC(F)(F)F
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
COc1cc(C)nc([N+]2=C(C)CC(C)=N2)n1
<BRICS>
[MASK]
<ANSWER>
[14*]c1cc(C)nc([N+]2=C(C)CC(C)=N2)n1 [3*]OC
|
<SMILES>
COC(=O)CCc1c(C)nn(-c2ccc(C(=O)OC(C)C(=O)NC3CC3)cc2)c1C
<RANDOM_SMILES>
c1(C(OC(C)C(=O)NC2CC2)=O)ccc(cc1)-n1nc(c(c1C)CCC(=O)OC)C O(C(CCc1c(nn(-c2ccc(cc2)C(=O)OC(C(=O)NC2CC2)C)c1C)C)=O)C Cc1c(c(n(-c2ccc(C(=O)OC(C(NC3CC3)=O)C)cc2)n1)C)CCC(OC)=O
<SELFIES>
[C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N... |
<CANONICAL>
CC(OC1CCC(C[NH+](C)CCCC(=O)[O-])C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
<RANDOMIZED>
FC(F)(F)c1cc(cc(C(F)(F)F)c1)C(C)OC1CCC(C1c1ccc(F)cc1)C[NH+](CCCC(=O)[O-])C
|
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