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<SMILES>
CS(=O)(=O)NC(Cc1ccc(OS(C)(=O)=O)c(OS(C)(=O)=O)c1)C(=O)[O-]
<RANDOM_SMILES>
O(S(=O)(=O)C)c1c(ccc(CC(NS(=O)(=O)C)C(=O)[O-])c1)OS(C)(=O)=O S(Oc1c(ccc(c1)CC(NS(=O)(=O)C)C([O-])=O)OS(=O)(C)=O)(=O)(=O)C c1(cc(ccc1OS(=O)(=O)C)CC(C([O-])=O)NS(C)(=O)=O)OS(=O)(C)=O
<SELFIES>
[C][S][=Branch1][C][=O][=Branch1][C][=O][N... |
<SMILES>
Cc1cc(C(C)([NH3+])c2cccc(Cl)c2)cs1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Cc2ccsc2)cc1
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<SMILES>
Cc1sc(C(=O)NN2CCOCC2)cc1N
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NN1CCOCC1)c1cccs1
|
<SMILES>
c1ccc(-c2ccc(-c3ccccc3-c3ccccn3)nc2)cc1
<RANDOM_SMILES>
c1(-c2cnc(cc2)-c2ccccc2-c2ncccc2)ccccc1 c1cccc(-c2cnc(-c3c(cccc3)-c3ccccn3)cc2)c1 c1c(-c2ccccc2)cnc(-c2ccccc2-c2ccccn2)c1
<SELFIES>
[C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][R... |
<SMILES>
COCCN(CC[NH3+])S(=O)(=O)c1cccc(C(F)(F)F)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<SMILES>
OC1CCc2cccc(C3CC[NH+](Cc4ccc(-c5ccc(F)cc5)cc4)CC3)c2N1
<RANDOM_SMILES>
c12c(c(ccc1)C1CC[NH+](Cc3ccc(cc3)-c3ccc(F)cc3)CC1)NC(O)CC2 C1(CC[NH+](Cc2ccc(cc2)-c2ccc(cc2)F)CC1)c1cccc2CCC(O)Nc21 C([NH+]1CCC(CC1)c1cccc2c1NC(O)CC2)c1ccc(-c2ccc(cc2)F)cc1
<SELFIES>
[O][C][C][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C... |
<SMILES>
CC1(C)CC(n2c(N)nc3cc(Cl)cnc32)CC(C)(C)C1
<BRICS>
[MASK]
<ANSWER>
[9*]n1c(N)nc2cc(Cl)cnc21 [15*]C1CC(C)(C)CC(C)(C)C1
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<CANONICAL>
COCC(=O)N(C)Cc1ccc(F)c(Br)c1
<RANDOMIZED>
Fc1c(cc(cc1)CN(C(=O)COC)C)Br
|
<SMILES>
CC[NH2+]C(Cc1ccc(Cl)cc1)C1(OC)CCCCC1
<RANDOM_SMILES>
C([NH2+]C(C1(OC)CCCCC1)Cc1ccc(Cl)cc1)C CC[NH2+]C(C1(OC)CCCCC1)Cc1ccc(Cl)cc1 C(c1ccc(Cl)cc1)C(C1(OC)CCCCC1)[NH2+]CC
<SELFIES>
[C][C][NH2+1][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][C][C][C][C][C][Rin... |
<SMILES>
CC(C)C(=O)Nc1cccc(OCC(=O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
<RANDOM_SMILES>
O=C(Nc1c(cc([N+](=O)[O-])cc1)[N+](=O)[O-])COc1cccc(NC(=O)C(C)C)c1 c1(NC(=O)C(C)C)cccc(c1)OCC(Nc1c([N+]([O-])=O)cc([N+]([O-])=O)cc1)=O c1cc(c([N+]([O-])=O)cc1[N+]([O-])=O)NC(COc1cc(NC(C(C)C)=O)ccc1)=O
<SELFIES>
[C][C][Branch1][C]... |
<SMILES>
Cc1cc(C=C(C#N)C(=O)NCC2CCCO2)c(C)n1-c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([7*])C#N [13*]C1CCCO1 [9*]n1c(C)cc([16*])c1C [16*]c1ccc([16*])c([N+](=O)[O-])c1 [5*]N[5*] [4*]C[8*] [7*]C[8*] [5*]N1CCCCC1
|
<CANONICAL>
C=C[Si](C[Si](COC=O)(OC(C)=O)OC(C)=O)(OC(C)=O)OC(C)=O
<RANDOMIZED>
O=C(O[Si](COC=O)(OC(=O)C)C[Si](OC(=O)C)(C=C)OC(=O)C)C
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<SMILES>
O=S(=O)(c1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)cc1Cl)N2)N1CCCC1
<BRICS>
[MASK]
<ANSWER>
[12*]S(=O)(=O)c1ccc2c(c1)C1C=CCC1C([13*])N2 [5*]N1CCCC1 [16*]c1ccc(Cl)cc1Cl
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<SMILES>
Cc1ccccc1N1CC[NH+](CC(=O)N2CC[NH+](C(C)c3ccccc3)CC2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH+]1CCN(c2ccccc2)CC1)N1CC[NH+](Cc2ccccc2)CC1
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<SMILES>
COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)[O-])cc1F
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C[8*] [12*]S(=O)(=O)c1ccc([16*])c(F)c1 [5*]N1CCCCC1[13*] [6*]C(=O)[O-] [3*]OC
|
<CANONICAL>
CCNC(=O)NC(=O)COC(=O)CCSc1ccc(F)cc1
<RANDOMIZED>
C(C(=O)OCC(NC(=O)NCC)=O)CSc1ccc(cc1)F
|
<SMILES>
Clc1cc(Oc2ccc3cccnc3c2)c(Cl)nn1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cnc2cc(Oc3ccnnc3)ccc2c1
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<SMILES>
CC1C[NH+](C(C)c2ccccc2O)CCN1C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C[NH+]2CCNCC2)cc1
|
<SMILES>
O=C(COc1ccc(F)cc1)N1CCC(Oc2nc3c(F)cccc3s2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COc1ccccc1)N1CCC(Oc2nc3ccccc3s2)CC1
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<CANONICAL>
CC1c2[nH]c3ccccc3c2CC[NH+]1C(C)n1c(=O)[nH]c2ccccc21
<RANDOMIZED>
c1cc2c(c3c(C([NH+](CC3)C(n3c4c(cccc4)[nH]c3=O)C)C)[nH]2)cc1
|
<SMILES>
CC(C)CNc1ccc2nccn2n1
<RANDOM_SMILES>
n12ccnc1ccc(n2)NCC(C)C CC(C)CNc1ccc2n(n1)ccn2 CC(C)CNc1nn2c(ncc2)cc1
<SELFIES>
[C][C][Branch1][C][C][C][N][C][C][=C][C][=N][C][=C][N][Ring1][Branch1][N][=Ring1][=Branch2]
<BRICS>
[5*]N[5*] [14*]c1ccc2nccn2n1 [4*]CC(C)C
<SCAFFOLD>
c1cnn2ccnc2c1
<TAGS>
aromatic ring
|
<SMILES>
Cc1nn(CC2CC2)c(C)c1C
<SCAFFOLD>
[MASK]
<ANSWER>
c1cnn(CC2CC2)c1
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<SMILES>
CC(C)Cc1ccc(C(O)C[NH2+]CC(C)CCO)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [4*]CC([8*])O [8*]CC(C)C [5*][NH2+][5*] [4*]CC(C)CCO
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<SMILES>
O=[N+]([O-])c1ccc(Cl)cc1OCCCCCBr
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [4*]CCCCCBr [16*]c1cc(Cl)ccc1[N+](=O)[O-]
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<CANONICAL>
CC(C)CC(NC(=O)C(CCCNC1NN1[N+](=O)[O-])NC(=O)CCCCCCC(=O)c1ccccc1)B1OC2CC3CC(C3(C)C)C2(C)O1
<RANDOMIZED>
N(C(CCCCCCC(=O)c1ccccc1)=O)C(CCCNC1N(N1)[N+](=O)[O-])C(=O)NC(B1OC2C(C3CC(C2)C3(C)C)(O1)C)CC(C)C
|
<CANONICAL>
CCC(=O)N1CCc2ccc(OCc3ccc(C(=O)NCc4ccccn4)o3)cc2C1c1ccc(F)cc1
<RANDOMIZED>
c1cc(ccc1F)C1N(CCc2ccc(cc12)OCc1ccc(o1)C(NCc1ccccn1)=O)C(CC)=O
|
<SMILES>
COC(=O)NCC(=O)Nc1ccccc1CCC(CO)N(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1
<BRICS>
[MASK]
<ANSWER>
[12*]S(=O)(=O)c1ccc2ncsc2c1 [16*]c1ccccc1[16*] [4*]C(CO)CC[8*] [5*]N[5*] [5*]N([5*])[5*] [1*]C([1*])=O [3*]OC [1*]C(=O)C[4*] [4*]CC(C)C
|
<SMILES>
Cc1ccc(F)cc1CN(Cc1ccccn1)S(C)(=O)=O
<RANDOM_SMILES>
Cc1c(CN(Cc2ncccc2)S(=O)(C)=O)cc(cc1)F N(S(C)(=O)=O)(Cc1c(C)ccc(c1)F)Cc1ncccc1 CS(=O)(N(Cc1cc(F)ccc1C)Cc1ccccn1)=O
<SELFIES>
[C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Branch... |
<SMILES>
CCOC(=O)c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
<RANDOM_SMILES>
c1(Cl)ccc(cc1NC(=O)Nc1ccc(C(=O)OCC)cc1)C(F)(F)F C(c1cc(NC(Nc2ccc(cc2)C(OCC)=O)=O)c(Cl)cc1)(F)(F)F c1(c(NC(Nc2ccc(C(=O)OCC)cc2)=O)cc(C(F)(F)F)cc1)Cl
<SELFIES>
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C]... |
<SMILES>
CCCCCOC(=O)OC1(C(=O)COC(=O)OCC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C=C2CCC3C4CCCC4CC(=O)C3C2CC1
|
<CANONICAL>
N#Cc1c(C=O)cc(I)nc1C(F)F
<RANDOMIZED>
FC(c1c(C#N)c(C=O)cc(n1)I)F
|
<SMILES>
CCCN1C(=O)C(=Cc2ccc(OCc3ccc(F)cc3)c(OCC)c2)SC1=[NH+]c1ccc(Cl)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1NC(=[NH+]c2ccccc2)SC1=Cc1ccc(OCc2ccccc2)cc1
|
<SMILES>
CCOC(=O)c1c(C(=O)c2ccc(C(F)(F)F)cc2)c(C2CCCC2)nc2c1C(O)CC(C)(C)C2
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccccc1)c1cc2c(nc1C1CCCC1)CCCC2
|
<SMILES>
C=CCOc1cccc(NC(=O)c2ccc(C)c(Br)c2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1ccccc1
|
<SMILES>
CC(C)(C)OC(=O)N1CCN(C(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)CC1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCCC1 [12*]S(=O)(=O)c1ccc([14*])s1 [1*]C(=O)C[8*] [3*]O[3*] [5*]N1CCN([5*])CC1 [1*]C([1*])=O [4*]C(C)(C)C
|
<SMILES>
CC(NC(=O)OCc1cccc(NC(=O)Cn2c([O-])c(CCCNc3nc4ccccc4n3C(=O)OC(C)(C)C)[nH]c2=O)c1)C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cn1cc(CCCNc2nc3ccccc3[nH]2)[nH]c1=O)Nc1ccccc1
|
<SMILES>
N#CCCC(C#N)Cn1nc(-c2ccccc2)cc(C(F)(F)F)c1=O
<BRICS>
[MASK]
<ANSWER>
[8*]C(F)(F)F [8*]CC(C#N)CCC#N [16*]c1ccccc1 [9*]n1nc([14*])cc([16*])c1=O
|
<SMILES>
CC(=O)Nc1ccc(Cl)c(Cl)c1C(=O)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(C2CC2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccccc1)N(CCc1ccccc1)Cc1ccc(C2CC2)cc1
|
<CANONICAL>
COc1ccc(OC)c(-c2csc(NC(=O)c3cccnc3Sc3ccccc3)n2)c1
<RANDOMIZED>
C(Nc1scc(-c2c(ccc(OC)c2)OC)n1)(c1cccnc1Sc1ccccc1)=O
|
<SMILES>
CCOP(=O)([O-])C(Nc1nc(-c2cccc(C(=O)Nc3ccccc3)c2)nc2sccc12)P(=O)([O-])OCC
<RANDOM_SMILES>
C(Nc1c2ccsc2nc(n1)-c1cc(C(=O)Nc2ccccc2)ccc1)(P([O-])(=O)OCC)P([O-])(OCC)=O c1ccccc1NC(c1cc(-c2nc(NC(P([O-])(OCC)=O)P(OCC)(=O)[O-])c3ccsc3n2)ccc1)=O c1(nc2sccc2c(NC(P([O-])(OCC)=O)P(OCC)(=O)[O-])n1)-c1cccc(C(Nc2ccccc2)=O)... |
<SMILES>
CC[NH+](CC(O)c1ccccc1)C(C)COC
<BRICS>
[MASK]
<ANSWER>
[4*]CC [4*]CC([8*])O [5*][NH+]([5*])[5*] [16*]c1ccccc1 [4*]CC([4*])C [3*]OC
|
<SMILES>
[NH3+]C1(C(=O)N2CCC(C(O)c3ccc(F)cc3)CC2)CC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(F)cc1 [8*]C([8*])O [5*]N1CCC([15*])CC1 [1*]C([6*])=O [15*]C1([NH3+])CC1
|
<SMILES>
COC(C)c1nc(C)c(C(=O)[O-])s1
<RANDOM_SMILES>
C(C)(c1nc(c(C([O-])=O)s1)C)OC s1c(nc(c1C([O-])=O)C)C(OC)C n1c(c(C(=O)[O-])sc1C(C)OC)C
<SELFIES>
[C][O][C][Branch1][C][C][C][=N][C][Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S][Ring1][=Branch2]
<BRICS>
[4*]C([8*])C [14*]c1nc(C)c([14*])s1 [6*]C... |
<SMILES>
Cc1ccc(-c2nnc(-c3c4ccc(C(C)(C)C)cc4c(-c4nnc(-c5ccc(C)cc5)o4)c4ccc(C(C)(C)C)cc34)o2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2nnc(-c3c4ccccc4c(-c4nnc(-c5ccccc5)o4)c4ccccc34)o2)cc1
|
<SMILES>
O=C(NCC(O)(c1cccs1)C1CC1)c1cc(Cl)ccc1[N+](=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCC(c1cccs1)C1CC1)c1ccccc1
|
<SMILES>
Nc1c(C(=O)NCCn2cccn2)sc2ccccc12
<BRICS>
[MASK]
<ANSWER>
[9*]n1cccn1 [4*]CC[8*] [5*]N[5*] [1*]C([6*])=O [14*]c1sc2ccccc2c1N
|
<SMILES>
COC(=O)CCNC(=O)N1CCC(OCC2CCN(C(=O)OC(C)(C)C)CC2)CC1
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [5*]N[5*] [1*]C(=O)CC[4*] [4*]C[8*] [5*]N1CCC([15*])CC1 [1*]C([1*])=O [4*]C(C)(C)C [3*]OC
|
<SMILES>
c1cc(NC2COC2)cc(-c2cnco2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(NC2COC2)cc(-c2cnco2)c1
|
<SMILES>
Cc1nn(Cc2ccc(C=CC(=O)c3nn(C)cc3[N+](=O)[O-])o2)c(C)c1[N+](=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccc([14*])o1 [8*]C[8*] [9*]n1nc(C)c([N+](=O)[O-])c1C [6*]C(=O)C[7*] [14*]c1nn(C)cc1[N+](=O)[O-] [7*]C[8*]
|
<SMILES>
C=C(C)[NH+]1CCc2nc(C3CCC3)c(-c3nn[n-]n3)c(-c3cccc(Cl)c3)c2C1
<BRICS>
[MASK]
<ANSWER>
[14*]c1nn[n-]n1 [16*]c1cccc(Cl)c1 [15*]C1CCC1 [14*]c1nc2c(c([16*])c1[16*])C[NH+](C(=C)C)CC2
|
<SMILES>
NC(=O)c1ccc(COC(=O)CCC(=O)c2cccs2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [3*]O[3*] [6*]C(N)=O [4*]C[8*] [14*]c1cccs1 [1*]C(=O)CCC([6*])=O
|
<SMILES>
Cc1nc(-c2ncn[nH]2)sc1C(=O)N1CCCC(C(F)(F)F)C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1cnc(-c2ncn[nH]2)s1)N1CCCCC1
|
<SMILES>
COCC(C)Nc1cccc(OC(F)F)c1
<RANDOM_SMILES>
c1ccc(NC(C)COC)cc1OC(F)F COCC(Nc1cc(OC(F)F)ccc1)C N(C(C)COC)c1cccc(OC(F)F)c1
<SELFIES>
[C][O][C][C][Branch1][C][C][N][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2]
<BRICS>
[16*]c1cccc([16*])c1 [5*]N[5*] [4*]CC([4*])C [3*]OC [3*]OC(... |
<SMILES>
CC(C)CCC(C)[NH2+]CCSCc1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<CANONICAL>
Cc1cc(C)c(Nc2scnc2C(=O)[O-])c(Br)c1
<RANDOMIZED>
Cc1cc(c(Nc2scnc2C([O-])=O)c(c1)Br)C
|
<SMILES>
c1ccc(-c2ccc3ccc4c(-c5cccc(-c6cc(-c7ccncc7)cc(-c7cccnc7)c6)c5)ccc5ccc2c3c54)nc1
<RANDOM_SMILES>
c1ccc(cc1-c1c2ccc3c4c2c(ccc4c(cc3)-c2ccccn2)cc1)-c1cc(-c2ccncc2)cc(c1)-c1cnccc1 c12ccc3c4c(ccc(c24)c(cc1)-c1ncccc1)ccc3-c1cc(ccc1)-c1cc(cc(-c2cccnc2)c1)-c1ccncc1 c1cc(cc(-c2ccc3ccc4c5c3c2ccc5ccc4-c2ccccn2)c1)-c1cc... |
<CANONICAL>
O=S(=S)(OO)c1ccc(N=Nc2c(S(O)(O)O)cc3ccc(Nc4ccccc4)cc3c2O)cc1
<RANDOMIZED>
c1ccc(Nc2cc3c(O)c(N=Nc4ccc(cc4)S(=S)(=O)OO)c(S(O)(O)O)cc3cc2)cc1
|
<SMILES>
N#Cc1nc2ccc(F)c(F)c2n1-c1ccncc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c(c1)ncn2-c1ccncc1
|
<SMILES>
COC(=O)CCCCNC(=O)N(Cc1ccncc1)C1CC1
<RANDOM_SMILES>
n1ccc(CN(C2CC2)C(NCCCCC(=O)OC)=O)cc1 C(CC(=O)OC)CCNC(=O)N(Cc1ccncc1)C1CC1 C1C(C1)N(C(=O)NCCCCC(=O)OC)Cc1ccncc1
<SELFIES>
[C][O][C][=Branch1][C][=O][C][C][C][C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ri... |
<CANONICAL>
O=C([O-])CSc1cc(C(=O)[O-])ccn1
<RANDOMIZED>
c1c(C([O-])=O)ccnc1SCC(=O)[O-]
|
<SMILES>
O=C(Nc1ccccc1)c1nc(C(Cl)(Cl)Cl)no1
<RANDOM_SMILES>
c1c(cccc1)NC(c1nc(C(Cl)(Cl)Cl)no1)=O c1c(NC(c2nc(no2)C(Cl)(Cl)Cl)=O)cccc1 c1ccc(NC(=O)c2onc(C(Cl)(Cl)Cl)n2)cc1
<SELFIES>
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][... |
<SMILES>
CCCCCC=CCC=CCCCCCC=CC(=O)CCC=O
<RANDOM_SMILES>
CCCCCC=CCC=CCCCCCC=CC(=O)CCC=O CCCCCC=CCC=CCCCCCC=CC(=O)CCC=O C(CCCCC)=CCC=CCCCCCC=CC(CCC=O)=O
<SELFIES>
[C][C][C][C][C][C][=C][C][C][=C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][=O]
<BRICS>
[7*]CCCCCC [7*]CCC[7*] [7*]CC(=O)CCC=O [7*]CCCCCCC[7*]
<SC... |
<CANONICAL>
CCOC(=O)C(CC(=O)Cc1ccccc1)[P+]([O-])(OCC)OCC
<RANDOMIZED>
[O-][P+](OCC)(OCC)C(CC(=O)Cc1ccccc1)C(OCC)=O
|
<CANONICAL>
O=C(CCN1C(=O)NC2(CCCCC2)C1=O)NCc1ccc(F)cc1
<RANDOMIZED>
C1C2(C(=O)N(CCC(NCc3ccc(F)cc3)=O)C(N2)=O)CCCC1
|
<CANONICAL>
C[NH+](CCc1ccccc1C(=O)[O-])Cc1ccc2c(c1)OCCO2
<RANDOMIZED>
c1(ccccc1C([O-])=O)CC[NH+](Cc1cc2OCCOc2cc1)C
|
<SMILES>
Cc1cccc(OCCNC(=O)C2CCCC2C(=O)[O-])c1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCC1[15*] [3*]O[3*] [5*]N[5*] [16*]c1cccc(C)c1 [4*]CC[4*] [1*]C([6*])=O [6*]C(=O)[O-]
|
<SMILES>
Cc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccccc1
|
<CANONICAL>
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)C[NH+]1CCCC(C(=O)NC(CCCc2ccccc2)CCCc2ccccc2)C1
<RANDOMIZED>
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(C[NH+]1CC(C(=O)NC(CCCc2ccccc2)CCCc2ccccc2)CCC1)O
|
<SMILES>
Cc1ncccc1-c1c(Oc2ccccc2)oc2ccncc12
<RANDOM_SMILES>
c1(cccnc1C)-c1c2c(oc1Oc1ccccc1)ccnc2 c1c(cccc1)Oc1c(-c2cccnc2C)c2cnccc2o1 c1c(-c2c3c(oc2Oc2ccccc2)ccnc3)c(ncc1)C
<SELFIES>
[C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=N][C][=C][R... |
<SMILES>
O=C(NCCc1ncn[nH]1)C1(c2ccccc2)CCC1
<RANDOM_SMILES>
n1cn[nH]c1CCNC(=O)C1(c2ccccc2)CCC1 c1cccc(C2(C(=O)NCCc3[nH]ncn3)CCC2)c1 C1C(C(=O)NCCc2ncn[nH]2)(c2ccccc2)CC1
<SELFIES>
[O][=C][Branch1][O][N][C][C][C][=N][C][=N][NH1][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1... |
<SMILES>
COc1cc2ccc3cccc4ccc(c1O)c2c34
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc2ccc3cccc4ccc(c1O)c2c34 [3*]OC
|
<SMILES>
COc1ccc2c(nc(C)n2CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)c1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C1(CCCC[8*])c2ccccc2-c2ccccc21 [16*]c1ccccc1[16*] [16*]c1ccc([16*])cc1 [5*]N[5*] [8*]C(F)(F)F [9*]n1c(C)nc2c([16*])c([16*])ccc21 [4*]CC(F)(F)F [1*]C([6*])=O [3*]OC
|
<CANONICAL>
Cc1ccc2nc(-c3ccc(NC(=S)NCc4cccc(Br)c4)cc3)sc2c1
<RANDOMIZED>
c1c(C)ccc2c1sc(-c1ccc(cc1)NC(NCc1cccc(Br)c1)=S)n2
|
<SMILES>
COc1cc(CC(=O)NCC(c2cccs2)[NH+]2CCC(C)CC2)ccc1C
<RANDOM_SMILES>
c1c(C(CNC(=O)Cc2cc(OC)c(cc2)C)[NH+]2CCC(C)CC2)scc1 O(c1cc(ccc1C)CC(NCC([NH+]1CCC(C)CC1)c1sccc1)=O)C c1ccc(s1)C([NH+]1CCC(C)CC1)CNC(Cc1cc(c(C)cc1)OC)=O
<SELFIES>
[C][O][C][=C][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][Branch1][Branch... |
<SMILES>
C=CCC([NH3+])c1cccc2cnccc12
<BRICS>
[MASK]
<ANSWER>
[8*]C([NH3+])CC=C [16*]c1cccc2cnccc12
|
<SMILES>
Cc1cccc(Cn2cnnc2CO)c1
<RANDOM_SMILES>
Cc1cc(Cn2cnnc2CO)ccc1 c1(nncn1Cc1cc(C)ccc1)CO Cc1cc(Cn2cnnc2CO)ccc1
<SELFIES>
[C][C][=C][C][=C][C][Branch1][O][C][N][C][=N][N][=C][Ring1][Branch1][C][O][=C][Ring1][=C]
<BRICS>
[8*]C[8*] [8*]CO [16*]c1cccc(C)c1 [9*]n1cnnc1[14*]
<SCAFFOLD>
c1ccc(Cn2cnnc2)cc1
<TAGS>
aro... |
<SMILES>
O=C(C[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2ccc(C(=O)Nc3ccc(F)c(F)c3)cc2)CC1)Nc1cc(C(=O)Nc2ccccc2)ccc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)CC1)Nc1cccc(C(=O)Nc2ccccc2)c1
|
<SMILES>
Cc1cc(NC(=O)NC(C)(C)CO)n(Cc2ccccc2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Cn2cccn2)cc1
|
<SMILES>
CC(C)c1nc(C[NH+](C)C)nc(N)c1Br
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc([14*])c(Br)c(N)n1 [8*]C(C)C [4*]C[8*] [5*][NH+](C)C
|
<SMILES>
C#Cc1ccc(C2Nc3cccc4cccc(c34)N2)cc1
<BRICS>
[MASK]
<ANSWER>
[13*]C1Nc2cccc3cccc(c23)N1 [16*]c1ccc(C#C)cc1
|
<SMILES>
CC[NH+](C(C)(O)C(=O)[O-])C(C)(CC)C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
Cc1ccc(C(C)(O)c2cccc(Br)c2)cn1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Cc2cccnc2)cc1
|
<SMILES>
CCc1c(C(=O)Nc2ccc(OC)c(OC)c2)cnn1-c1ccccn1
<RANDOM_SMILES>
c1c(NC(=O)c2cnn(c2CC)-c2ccccn2)cc(c(OC)c1)OC c1cccc(-n2ncc(C(=O)Nc3ccc(c(c3)OC)OC)c2CC)n1 c1(ncccc1)-n1ncc(c1CC)C(Nc1ccc(c(OC)c1)OC)=O
<SELFIES>
[C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Br... |
<SMILES>
COCC(C[NH3+])(C1CC1)N(C)C1CCCN(C)C1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [4*]CC([4*])([8*])C[NH3+] [15*]C1CCCN(C)C1 [5*]N([5*])C [3*]OC
|
<SMILES>
Cc1cccnc1NC(=O)c1ncc(Nc2s[nH]c(=O)c2C(N)=[NH+]C(O)CO)cc1C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccn1)c1ccc(Nc2cc(=O)[nH]s2)cn1
|
<SMILES>
COc1ccc(C(C)C)cc1C(C)=CCCC[NH3+]
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c([16*])c1 [8*]C(C)C [7*]C([8*])C [7*]CCCC[NH3+] [3*]OC
|
<SMILES>
O=C1NC(=O)C2(CCC(C(=O)Oc3ccc(NC(=O)c4ccccc4)cc3)CC2)N1
<RANDOM_SMILES>
C1(C(=O)Oc2ccc(cc2)NC(=O)c2ccccc2)CCC2(NC(=O)NC2=O)CC1 C12(C(NC(=O)N2)=O)CCC(CC1)C(Oc1ccc(cc1)NC(c1ccccc1)=O)=O c1ccc(C(Nc2ccc(OC(C3CCC4(CC3)NC(=O)NC4=O)=O)cc2)=O)cc1
<SELFIES>
[O][=C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Branch2][C... |
<SMILES>
COc1ccc(C(C)NC(=O)c2ccc(NC(=O)C3CC3)cc2)c(OC)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccccc1)c1ccc(NC(=O)C2CC2)cc1
|
<CANONICAL>
c1ccc(P(c2ccccc2)c2cccc3c2-c2c(cccc2P(c2ccccc2)c2ccccc2)-c2ccccc2-c2ccccc2-3)cc1
<RANDOMIZED>
c1cccc(c1)P(c1cccc2-c3ccccc3-c3ccccc3-c3cccc(P(c4ccccc4)c4ccccc4)c3-c12)c1ccccc1
|
<CANONICAL>
COCC1CCn2c(nc3cc(-c4ccccn4)ccc3c2=O)C1
<RANDOMIZED>
n12CCC(COC)Cc1nc1cc(ccc1c2=O)-c1ccccn1
|
<CANONICAL>
O=[N+]([O-])c1ccc(CCSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1
<RANDOMIZED>
Clc1cc(C(F)(F)F)cn2c1nnc2SCCc1ccc(cc1)[N+]([O-])=O
|
<SMILES>
CC1(C)CN(S(=O)(=O)c2cccc3c2CCCN3)CCO1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(c1cccc2c1CCCN2)N1CCOCC1
|
<CANONICAL>
OCCCCCCBr
<RANDOMIZED>
BrCCCCCCO
|
<SMILES>
O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nc3ccsc3c(=O)s2)C1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc2c(c1)OCO2 [14*]c1nc2ccsc2c(=O)s1 [5*]N1CCCC([15*])C1 [5*]N[5*] [4*]C[8*] [1*]C([6*])=O
|
<SMILES>
CC(=O)c1ccc(NC(C)c2cc(C)sc2C)cc1N
<RANDOM_SMILES>
c1c(N)c(C(=O)C)ccc1NC(c1c(sc(c1)C)C)C c1(c(C)sc(C)c1)C(Nc1cc(c(cc1)C(C)=O)N)C c1(cc(NC(C)c2c(C)sc(c2)C)ccc1C(C)=O)N
<SELFIES>
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][Branch1][C][C][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][=C][Ri... |
<CANONICAL>
Cc1cc(OCc2cccc(-c3nc(-c4cccc(N)c4C)no3)c2)ccc1[N+](=O)[O-]
<RANDOMIZED>
c1c(COc2cc(c([N+]([O-])=O)cc2)C)cccc1-c1onc(-c2c(C)c(ccc2)N)n1
|
<SMILES>
Cn1cnnc1CN1CCCc2c(NC(=O)OC(C)(C)C)cccc21
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [5*]N1CCCc2c([16*])cccc21 [5*]N[5*] [4*]C[8*] [14*]c1nncn1C [1*]C([1*])=O [4*]C(C)(C)C
|
<SMILES>
O=C1CCC(NC(=O)c2cccc3c2NCCN3)C(=O)N1
<RANDOM_SMILES>
O=C(NC1CCC(=O)NC1=O)c1c2NCCNc2ccc1 N1c2cccc(c2NCC1)C(NC1CCC(NC1=O)=O)=O c1ccc2NCCNc2c1C(NC1C(=O)NC(CC1)=O)=O
<SELFIES>
[O][=C][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Ring1][=Branch1][C][=Br... |
<CANONICAL>
CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cnn(-c2ccccc2)c1C
<RANDOMIZED>
O(c1c(cc(C(F)(F)F)cc1)NC(=O)c1c(C)n(nc1)-c1ccccc1)CCC
|
<SMILES>
Nc1cn2ccnc2c(Oc2cc(Br)ccc2F)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Oc2nccn3ccnc23)cc1
|
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