text stringlengths 37 3.91k |
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<CANONICAL>
CC=CC(=O)OCCC(O)Oc1ccc(C(=O)c2ccccc2)c(O)c1
<RANDOMIZED>
C(OC(=O)C=CC)CC(O)Oc1cc(c(C(=O)c2ccccc2)cc1)O
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<SMILES>
CC(C)Sc1ccc(Cc2nnc(NC(=O)CCc3ccccc3)o2)cc1
<RANDOM_SMILES>
C(Nc1oc(Cc2ccc(SC(C)C)cc2)nn1)(CCc1ccccc1)=O c1c(cccc1)CCC(=O)Nc1nnc(Cc2ccc(SC(C)C)cc2)o1 c1ccccc1CCC(Nc1nnc(o1)Cc1ccc(SC(C)C)cc1)=O
<SELFIES>
[C][C][Branch1][C][C][S][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=N][N][=C][Branch1][S][N][C][=Branc... |
<CANONICAL>
CCCCCCCCCCC[NH+]1CCCCCC1
<RANDOMIZED>
C([NH+]1CCCCCC1)CCCCCCCCCC
|
<SMILES>
Cc1cccc(NC(=O)CN(C)C(=O)c2ccccc2OCc2c(C)noc2C)c1C
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [16*]c1cccc(C)c1C [3*]O[3*] [5*]N[5*] [4*]C[8*] [16*]c1c(C)noc1C [5*]N([5*])C [1*]C([6*])=O [1*]C(=O)C[4*]
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<CANONICAL>
Clc1cccc(COCc2csc(C[NH2+]C3CC3)n2)c1
<RANDOMIZED>
c1(csc(C[NH2+]C2CC2)n1)COCc1cc(ccc1)Cl
|
<SMILES>
Cc1ccc2c(c1)CCC2N(Cc1cccnc1C(N)=O)C(=O)c1scnc1C
<RANDOM_SMILES>
NC(c1ncccc1CN(C1c2c(CC1)cc(C)cc2)C(=O)c1c(C)ncs1)=O c1(ccc2C(CCc2c1)N(Cc1c(nccc1)C(=O)N)C(c1c(ncs1)C)=O)C c1cc2c(CCC2N(C(=O)c2c(C)ncs2)Cc2cccnc2C(N)=O)cc1C
<SELFIES>
[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Br... |
<CANONICAL>
CC(=O)OC(c1c(-c2ccccc2)c1=O)C(NC(=O)C(CC(C)C)NC(=O)OCC1CCCCC1)C(C)C
<RANDOMIZED>
c1ccccc1-c1c(c1C(C(NC(=O)C(CC(C)C)NC(=O)OCC1CCCCC1)C(C)C)OC(C)=O)=O
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<SMILES>
CC(=O)OCC(=O)C1(O)CCC2C3CC(O)C4=CC(=O)CCC4(C)C3C(=O)CC21C
<RANDOM_SMILES>
OC1CC2C3C(C)(C(O)(C(COC(C)=O)=O)CC3)CC(=O)C2C2(C1=CC(CC2)=O)C CC12C(O)(C(=O)COC(=O)C)CCC1C1C(C3(CCC(=O)C=C3C(C1)O)C)C(=O)C2 C12(C)C3C(CC(C1=CC(CC2)=O)O)C1C(C(C(=O)COC(C)=O)(CC1)O)(C)CC3=O
<SELFIES>
[C][C][=Branch1][C][=O][O][C][C][=Br... |
<SMILES>
Cc1ccccc1Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccc(F)cc3)c12
<RANDOM_SMILES>
c1c2c(n3c(c(sc3=S)-c3ccc(F)cc3)n(c2=O)Cc2c(cccc2)C)ccc1 c1(-c2ccc(F)cc2)sc(=S)n2c3ccccc3c(n(c12)Cc1ccccc1C)=O c1(ccccc1C)Cn1c2n(c(sc2-c2ccc(cc2)F)=S)c2ccccc2c1=O
<SELFIES>
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][... |
<SMILES>
O=C(NC1CC[NH2+]CC1)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1CC[NH2+]CC1)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1
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<SMILES>
CC(=O)Nc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [1*]C(C)=O [12*]S(=O)(=O)c1cc([16*])ccc1Cl [5*]N[5*] [16*]c1cccc(C)c1 [1*]C([6*])=O
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<SMILES>
C[NH+]1CCC(Oc2cc(F)cc(NC(=O)c3ccncc3)c2)CC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc([16*])cc(F)c1 [3*]O[3*] [5*]N[5*] [15*]C1CC[NH+](C)CC1 [16*]c1ccncc1 [1*]C([6*])=O
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<SMILES>
CCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)C(C)=C(C#N)C1=O
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [3*]O[3*] [7*]C1C(=O)N([10*])C(=O)C(C#N)=C1C [4*]C[8*] [16*]c1ccccc1 [7*]C[8*] [9*]n1cc([16*])c([14*])n1 [8*]CCCC
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<SMILES>
COc1cccc(CNC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)c1OC
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCCn1ncc2sc3ccccc3c2c1=O)NCc1ccccc1
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<SMILES>
COC(CC=CC=C(C)C(=O)[O-])CCC=CCCCC(C)O
<RANDOM_SMILES>
CC(CCCC=CCCC(CC=CC=C(C([O-])=O)C)OC)O C(CC=CCCCC(C)O)C(CC=CC=C(C([O-])=O)C)OC C(C([O-])=O)(=CC=CCC(OC)CCC=CCCCC(O)C)C
<SELFIES>
[C][O][C][Branch1][=C][C][C][=C][C][=C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][C][C][=C][C][C][C][C][Branch1][C][C][O]
<B... |
<SMILES>
Cc1noc(C([NH3+])CN(C)C)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ncon1
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<SMILES>
CCn1cc(CNC(=O)CCCC(=O)[O-])c(C)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cn[nH]c1
|
<SMILES>
COC(=O)C1CCC(OC)C1O
<RANDOM_SMILES>
C1CC(C(O)C1C(=O)OC)OC C1(C(C(OC)CC1)O)C(OC)=O C1(CCC(OC)C1O)C(OC)=O
<SELFIES>
[C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][Ring1][O][C][C][Ring1][#Branch1][O]
<BRICS>
[1*]C([6*])=O [15*]C1CCC([15*])C1O [3*]OC
<SCAFFOLD>
C1CCCC1
<TAGS>
ring
|
<SMILES>
Cc1ccncc1CNC(=O)C1(C[NH3+])CCCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1cccnc1)C1CCCCC1
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<SMILES>
CC(C)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1
<BRICS>
[MASK]
<ANSWER>
[12*]S(=O)(=O)c1ccc([16*])cc1 [16*]c1ccc([16*])cc1 [3*]O[3*] [4*]C(C)C [5*]N[5*] [1*]C([6*])=O [16*]c1ccc(Cl)cc1
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<CANONICAL>
COc1cc(C[NH+]2CCN(C3CCS(=O)(=O)C3)CC2)ccc1F
<RANDOMIZED>
c1(OC)c(ccc(C[NH+]2CCN(C3CCS(=O)(=O)C3)CC2)c1)F
|
<SMILES>
CCCc1ccc2c(c1)C(C1C(C)(C)C1(C)C)[NH2+]CC2
<RANDOM_SMILES>
c1c2c(C(C3C(C3(C)C)(C)C)[NH2+]CC2)cc(CCC)c1 CC1(C)C(C1(C)C)C1[NH2+]CCc2ccc(CCC)cc21 c12c(CC[NH2+]C1C1C(C)(C)C1(C)C)ccc(CCC)c2
<SELFIES>
[C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][S][C][C][Branch1][C][C][Branch1][C][C... |
<CANONICAL>
COc1ccc(C(CNC(=S)Nc2ccc(SC(F)F)cc2)[NH+](C)C)cc1
<RANDOMIZED>
COc1ccc(C([NH+](C)C)CNC(Nc2ccc(cc2)SC(F)F)=S)cc1
|
<SMILES>
C=CC1OCC(n2cnc3c(N)ncnc32)C1O
<BRICS>
[MASK]
<ANSWER>
[9*]n1cnc2c(N)ncnc21 [15*]C1COC(C=C)C1O
|
<SMILES>
CCC[NH+]1CCC(C[NH2+]C)C1c1ccc2ncccc2c1
<RANDOM_SMILES>
n1c2c(cc(C3[NH+](CCC)CCC3C[NH2+]C)cc2)ccc1 C1(C[NH2+]C)C([NH+](CC1)CCC)c1ccc2c(cccn2)c1 c1(C2C(C[NH2+]C)CC[NH+]2CCC)ccc2c(cccn2)c1
<SELFIES>
[C][C][C][NH1+1][C][C][C][Branch1][Ring2][C][NH2+1][C][C][Ring1][Branch2][C][=C][C][=C][N][=C][C][=C][C][Ring1][... |
<SMILES>
COC(C(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)C1)C1CC1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])[8*] [15*]C1CC1 [5*]N1CCC([15*])C1 [14*]c1ccc([16*])cn1 [3*]O[3*] [8*]C(F)(F)F [3*]OC
|
<SMILES>
CCCCCC(O)Oc1c(C)cccc1S(=O)(=O)[O-]
<RANDOM_SMILES>
O=S(c1c(OC(O)CCCCC)c(ccc1)C)([O-])=O c1(cccc(S(=O)(=O)[O-])c1OC(O)CCCCC)C O=S([O-])(=O)c1c(OC(CCCCC)O)c(ccc1)C
<SELFIES>
[C][C][C][C][C][C][Branch1][C][O][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
<BR... |
<SMILES>
COc1nc(OC)nc(Oc2cccc(-c3ccccc3)c2C(=O)OC2CCOC2=O)n1
<RANDOM_SMILES>
COc1nc(nc(n1)Oc1c(c(ccc1)-c1ccccc1)C(=O)OC1CCOC1=O)OC c1cc(Oc2nc(OC)nc(n2)OC)c(C(OC2C(OCC2)=O)=O)c(-c2ccccc2)c1 c1(Oc2nc(nc(n2)OC)OC)c(C(OC2CCOC2=O)=O)c(-c2ccccc2)ccc1
<SELFIES>
[C][O][C][=N][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][... |
<CANONICAL>
O=C(c1cnn(Cc2ccccc2Cl)c1)N1CCCCC1c1nc2ccccc2s1
<RANDOMIZED>
s1c2c(cccc2)nc1C1N(CCCC1)C(c1cnn(c1)Cc1c(Cl)cccc1)=O
|
<SMILES>
CC(C)NC(=O)CCNC(=O)C(C)c1cccc(N)c1
<RANDOM_SMILES>
c1(cccc(c1)N)C(C(=O)NCCC(=O)NC(C)C)C c1(cc(ccc1)C(C)C(=O)NCCC(=O)NC(C)C)N CC(C)NC(=O)CCNC(C(c1cc(ccc1)N)C)=O
<SELFIES>
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Br... |
<SMILES>
O=C([O-])Cn1c(SCCCN(CC(c2ccccc2)c2ccccc2)S(=O)(=O)Cc2ccccc2)nc2ccccc21
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(Cc1ccccc1)N(CCCSc1nc2ccccc2[nH]1)CC(c1ccccc1)c1ccccc1
|
<SMILES>
COc1csc(C(=O)Nc2cc(C(=O)[O-])ccc2F)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1cccs1
|
<CANONICAL>
COc1ccc(C(C)NC(=O)CCc2ccc(-c3ccccc3F)o2)c(OC)c1
<RANDOMIZED>
C(CC(NC(C)c1c(OC)cc(cc1)OC)=O)c1ccc(-c2ccccc2F)o1
|
<SMILES>
C=CCNC(=O)NCc1ccc(Br)o1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [4*]C[8*] [4*]CC=C [14*]c1ccc(Br)o1 [1*]C([1*])=O
|
<SMILES>
C[NH2+]CC1(C[NH+]2CCCC(C(C)(C)C)CC2)CCOCC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCC[NH+](CC2CCOCC2)CC1
|
<CANONICAL>
COC(=O)Nc1nc2cc(SSc3cc4nc(NC(=O)OC)[nH]c4cc3OC)c(OC)cc2[nH]1
<RANDOMIZED>
c12c(nc(NC(OC)=O)[nH]1)cc(SSc1c(OC)cc3c(nc([nH]3)NC(OC)=O)c1)c(OC)c2
|
<SMILES>
CNc1ncc2c(n1)CC1CCC3C4CCC5(C(=O)[O-])CCCCC5C4=CCC3C1C2
<RANDOM_SMILES>
c1nc(nc2CC3CCC4C(C3Cc12)CC=C1C4CCC2(C([O-])=O)CCCCC21)NC N(c1nc2CC3C(C4C(C5C(C6CCCCC6(CC5)C(=O)[O-])=CC4)CC3)Cc2cn1)C C(C12CCC3C(=CCC4C3CCC3Cc5c(cnc(n5)NC)CC34)C1CCCC2)([O-])=O
<SELFIES>
[C][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1... |
<SMILES>
Brc1cccc2c(C3CCCCC3)c[nH]c12
<RANDOM_SMILES>
C1CC(CCC1)c1c[nH]c2c1cccc2Br [nH]1cc(C2CCCCC2)c2c1c(ccc2)Br c12c(c(C3CCCCC3)c[nH]1)cccc2Br
<SELFIES>
[Br][C][=C][C][=C][C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=C][NH1][C][Ring1][#C][=Ring1][O]
<BRICS>
[15*]C1CCCCC1 [16*]c1c[nH]c2c(Br)cccc12
... |
<SMILES>
Cc1cc(C(C(=O)NC2CCCCC2)N(C)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)ccc1O
<RANDOM_SMILES>
C1(CCCCC1)NC(=O)C(c1cc(C)c(cc1)O)N(C)C(C(NC(=O)OC(C)(C)C)CC(C)C)=O c1cc(c(C)cc1C(N(C)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(=O)NC1CCCCC1)O C(C)(C)(C)OC(NC(CC(C)C)C(=O)N(C(C(=O)NC1CCCCC1)c1ccc(O)c(C)c1)C)=O
<SELFIES>
[C][C][=C][C][Branch... |
<SMILES>
COc1csc2cc(CC(=O)[O-])cc(Br)c12
<RANDOM_SMILES>
O=C(Cc1cc(c2c(scc2OC)c1)Br)[O-] Brc1c2c(scc2OC)cc(CC(=O)[O-])c1 C(C([O-])=O)c1cc(Br)c2c(OC)csc2c1
<SELFIES>
[C][O][C][=C][S][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][C][Branch1][C][Br][=C][Ring1][=C][Ring1][O]
<BRICS>
[8*]CC(=O)[O-] [16*]c... |
<SMILES>
OC1CCCc2ccc(OCc3ccncc3Cl)cc21
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(COc2ccc3c(c2)CCCC3)ccn1
|
<SMILES>
N#Cc1ccc(NCc2cccc(N3CCCS3(=O)=O)c2)cc1
<RANDOM_SMILES>
c1(C#N)ccc(NCc2cc(ccc2)N2S(=O)(CCC2)=O)cc1 O=S1(=O)CCCN1c1cc(CNc2ccc(cc2)C#N)ccc1 c1c(ccc(NCc2cccc(N3S(=O)(=O)CCC3)c2)c1)C#N
<SELFIES>
[N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][=C][C][=C][C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Bran... |
<CANONICAL>
CN(C)C(=O)N1CCC2(CC[NH+](CCC(C)(C)C)CC2)C2=C1CCC=C2
<RANDOMIZED>
[NH+]1(CCC2(CC1)CCN(C(=O)N(C)C)C1CCC=CC=12)CCC(C)(C)C
|
<CANONICAL>
Cc1ccc(N)c(C)c1NS(=O)(=O)c1ccnn1C
<RANDOMIZED>
n1n(c(cc1)S(=O)(=O)Nc1c(C)ccc(N)c1C)C
|
<CANONICAL>
COc1cccc(-c2nc(N)nc(N)n2)c1OC
<RANDOMIZED>
n1c(nc(-c2cccc(OC)c2OC)nc1N)N
|
<SMILES>
CCCC(C)n1nnc(C(=O)OCC)c1C(F)F
<BRICS>
[MASK]
<ANSWER>
[9*]n1nnc([14*])c1[14*] [4*]CC [3*]O[3*] [8*]C(C)CCC [8*]C(F)F [1*]C([6*])=O
|
<SMILES>
CSCC(=O)N1CCC(c2nc3ccccc3o2)CC1
<BRICS>
[MASK]
<ANSWER>
[11*]SC [5*]N1CCC([15*])CC1 [1*]C(=O)C[4*] [14*]c1nc2ccccc2o1
|
<SMILES>
CCNC(=NCCNC(NCC)=[N+](N)CC)NCC
<BRICS>
[MASK]
<ANSWER>
[4*]CCN=C(N[5*])N[5*] [4*]CC [5*]NC(N[5*])=[N+](N)CC
|
<SMILES>
CCCCCCCN1C(=O)N(CCCCCCC)C(=O)C(CC)(CC)C1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CC(=O)NC(=O)N1
|
<SMILES>
CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC(=O)NN=Cc2cc(I)cc(OC)c2OCc2ccccc2C#N)c(OC)c1
<RANDOM_SMILES>
c1c(c(c(cc1I)OC)OCc1c(C#N)cccc1)C=NNC(=O)COc1c(cc(C2C(C(OCC)=O)=C(NC(=O)N2)C)cc1)OC C1(C)NC(NC(c2cc(OC)c(cc2)OCC(NN=Cc2cc(I)cc(c2OCc2c(cccc2)C#N)OC)=O)C=1C(OCC)=O)=O N(N=Cc1cc(I)cc(c1OCc1ccccc1C#N)OC)C(=O)COc1c(cc(c... |
<SMILES>
CNC(=O)c1cc(NC(C)C2CCOCC2)cc[nH+]1
<RANDOM_SMILES>
CC(Nc1cc(C(NC)=O)[nH+]cc1)C1CCOCC1 C1C(CCOC1)C(Nc1cc[nH+]c(C(NC)=O)c1)C C(Nc1cc([nH+]cc1)C(=O)NC)(C)C1CCOCC1
<SELFIES>
[C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=C][N][C][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch1][=C][C][=NH1+1][Ring1][#C]
<BRIC... |
<SMILES>
CC1(C)C=C(n2cccc(Cl)c2=O)c2ncccc2O1
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1ccccn1C1=CCOc2cccnc21
|
<CANONICAL>
Nc1nc(Nc2ccc(Oc3c(F)cncc3F)cc2)cc(-c2ccccc2)n1
<RANDOMIZED>
c1ccccc1-c1nc(nc(Nc2ccc(cc2)Oc2c(F)cncc2F)c1)N
|
<SMILES>
Cc1c(O)c2ccccc2c2c1sc(Nc1ccccc1)[n+]2C
<RANDOM_SMILES>
c1cccc2c1c1c(sc([n+]1C)Nc1ccccc1)c(c2O)C c12c(cccc2)c(c(c2c1[n+](c(s2)Nc1ccccc1)C)C)O c12c3c(c(c(C)c1sc(Nc1ccccc1)[n+]2C)O)cccc3
<SELFIES>
[C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][S][C][Branch1][#Branch2][N][C][=C... |
<SMILES>
CCSCc1ccc(C(=O)Nc2ccc(OC)c(NS(C)(=O)=O)c2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1ccccc1
|
<SMILES>
COc1cc(Cl)c(C)cc1N1C[NH2+]CC1=O
<RANDOM_SMILES>
c1(c(C)cc(c(OC)c1)N1C(C[NH2+]C1)=O)Cl c1(C)cc(N2C[NH2+]CC2=O)c(OC)cc1Cl C1[NH2+]CC(N1c1c(OC)cc(c(c1)C)Cl)=O
<SELFIES>
[C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][C][NH2+1][C][C][Ring1][Branch1][=O]
<BRICS>
[3*]OC [16*]c1cc(C)... |
<CANONICAL>
CCOC(=O)CCN(CC[NH+](C)C)C(=O)c1ccccc1C
<RANDOMIZED>
c1c(C)c(ccc1)C(=O)N(CC[NH+](C)C)CCC(OCC)=O
|
<SMILES>
CS(=O)(=O)N1CCCC(C[NH+](CCCl)C2CCCCC2)C1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCCC([15*])C1 [4*]CCCl [5*][NH+]([5*])[5*] [15*]C1CCCCC1 [4*]C[8*] [12*]S(C)(=O)=O
|
<SMILES>
CC(C)c1cccc(NC(C)c2ccc(Br)cc2F)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc([16*])c1 [5*]N[5*] [8*]C(C)C [16*]c1ccc(Br)cc1F [4*]C([8*])C
|
<CANONICAL>
N#CC1=COC2=C(C(=O)c3ccccc3C2=O)C1c1ccc(Br)cc1
<RANDOMIZED>
C1(c2ccc(cc2)Br)C(C#N)=COC2C(c3c(cccc3)C(=O)C=21)=O
|
<SMILES>
CCC=CCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)CC[7*] [3*]O[3*] [7*]CCC [16*]c1ccc([16*])cc1 [16*]c1ccc(C#N)cc1
|
<CANONICAL>
CC1=CC(C)C(=O)NC(C)C(=O)N(C)C(Cc2c(Br)[nH]c3ccccc23)C(=O)NC(c2ccc(O)cc2)CC(=O)OC(C)CC(C)C1O
<RANDOMIZED>
[nH]1c2c(cccc2)c(CC2N(C(C(C)NC(C(C)C=C(C(O)C(C)CC(C)OC(CC(NC2=O)c2ccc(cc2)O)=O)C)=O)=O)C)c1Br
|
<SMILES>
C[NH2+]Cc1ccc(N2CCNC(=O)CC2)nc1
<RANDOM_SMILES>
C1CC(=O)NCCN1c1ncc(cc1)C[NH2+]C c1c(C[NH2+]C)cnc(c1)N1CCC(NCC1)=O N1CCN(c2ncc(C[NH2+]C)cc2)CCC1=O
<SELFIES>
[C][NH2+1][C][C][=C][C][=C][Branch1][=N][N][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][N][=C][Ring1][=C]
<BRICS>
[5*]N1CCNC(=O)CC1 [4*]C[8*] [5... |
<SMILES>
CC(C)C(=O)OC1CCC(=O)O1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CCCO1
|
<SMILES>
c1ccc2c(CC3CCCC[NH2+]3)csc2c1
<RANDOM_SMILES>
C1([NH2+]CCCC1)Cc1c2ccccc2sc1 c1(CC2CCCC[NH2+]2)c2c(sc1)cccc2 C1C([NH2+]CCC1)Cc1csc2ccccc21
<SELFIES>
[C][=C][C][=C][C][Branch1][#Branch2][C][C][C][C][C][C][NH2+1][Ring1][=Branch1][=C][S][C][Ring1][N][=C][Ring1][S]
<BRICS>
[16*]c1csc2ccccc12 [8*]C[8*] [13*]C1CC... |
<CANONICAL>
Cc1ccc(NC(=O)c2ccc(C[NH2+]CCOCCOCCOCCOCCOCCOCCOCCOCCO)cc2)cc1Nc1nccc(-c2cccnc2)n1
<RANDOMIZED>
C(COCCOCCOCCOCCOCC[NH2+]Cc1ccc(C(Nc2cc(c(C)cc2)Nc2nccc(n2)-c2cccnc2)=O)cc1)OCCOCCOCCO
|
<SMILES>
CCNc1cc[nH+]cc1C(=O)Nc1c(C)cccc1F
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1ccc[nH+]c1
|
<SMILES>
CSCCCC(O)CCCc1ccccc1
<RANDOM_SMILES>
S(C)CCCC(O)CCCc1ccccc1 c1c(CCCC(O)CCCSC)cccc1 c1cc(CCCC(O)CCCSC)ccc1
<SELFIES>
[C][S][C][C][C][C][Branch1][C][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
<BRICS>
[11*]SC [4*]CCCC(O)CCC[8*] [16*]c1ccccc1
<SCAFFOLD>
c1ccccc1
<TAGS>
aromatic ring
|
<SMILES>
Cc1nnc(N2CCN(C(=O)CCCc3ccccc3C)CC2)o1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCN([5*])CC1 [1*]C(=O)CCC[8*] [16*]c1ccccc1C [14*]c1nnc(C)o1
|
<SMILES>
CC(C)CC(C(=O)Nc1nc(-c2ccccc2)cs1)N1C(=O)c2ccccc2C1=O
<RANDOM_SMILES>
C1(=O)N(C(C(=O)Nc2nc(-c3ccccc3)cs2)CC(C)C)C(=O)c2ccccc12 C(CC(C)C)(N1C(c2c(C1=O)cccc2)=O)C(=O)Nc1scc(n1)-c1ccccc1 c1c2C(N(C(=O)c2ccc1)C(CC(C)C)C(Nc1scc(n1)-c1ccccc1)=O)=O
<SELFIES>
[C][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch1][C][=... |
<SMILES>
CNC(=O)CCc1nc(C)nn1Cc1ccccc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Cn2cncn2)cc1
|
<SMILES>
COC(=O)c1cccc(Cn2c(CC(C)C)cc3cc(OC)ccc32)n1
<RANDOM_SMILES>
c12n(Cc3nc(C(=O)OC)ccc3)c(cc1cc(cc2)OC)CC(C)C c1(OC)cc2cc(CC(C)C)n(Cc3cccc(C(OC)=O)n3)c2cc1 c1c(C(=O)OC)nc(Cn2c(CC(C)C)cc3c2ccc(OC)c3)cc1
<SELFIES>
[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C][Branch1][#Branch1][C][C][Bra... |
<SMILES>
CCC1(C(=O)NC23CC4CC(CC(C4)C2)C3)CCC[NH2+]1
<RANDOM_SMILES>
C1C2CC3CC1CC(C3)(NC(C1(CCC[NH2+]1)CC)=O)C2 C1C2CC3CC1(CC(C2)C3)NC(=O)C1([NH2+]CCC1)CC C1(CC)(C(NC23CC4CC(CC(C3)C4)C2)=O)[NH2+]CCC1
<SELFIES>
[C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][... |
<CANONICAL>
[NH3+]Cc1ccnc2nc(C3CCC3)[nH]c12
<RANDOMIZED>
n1c2c([nH]c1C1CCC1)c(C[NH3+])ccn2
|
<SMILES>
Cc1cc(C[NH+]2CCN(CCOc3cccnn3)CC2)no1
<BRICS>
[MASK]
<ANSWER>
[14*]c1cccnn1 [3*]O[3*] [5*]N1CC[NH+]([5*])CC1 [4*]CC[4*] [4*]C[8*] [14*]c1cc(C)on1
|
<SMILES>
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC[NH2+]Cc3ccc(Cl)c(Cl)c3)c2cc1C
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1nc2n(CC[NH2+]Cc3ccccc3)c3ccccc3nc-2c(=O)[nH]1
|
<SMILES>
Cc1ccc(-c2noc(C(NC(=O)c3ccc(C(F)(F)F)cc3)C(C)C)n2)cc1Cl
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C)c(Cl)c1 [16*]c1ccc([16*])cc1 [4*]C([8*])C(C)C [5*]N[5*] [8*]C(F)(F)F [14*]c1noc([14*])n1 [1*]C([6*])=O
|
<SMILES>
COc1cc(C[NH2+]C2CCC(Nc3nc(C)c(C)c(N(C)C)n3)CC2)cc(OC)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C[NH2+]C2CCC(Nc3ncccn3)CC2)cc1
|
<SMILES>
CC1C(=O)CCC1CC(=O)NC1CCc2[nH+]c(C(C)(C)C)cn2C1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C[8*] [8*]C(C)(C)C [14*]c1cn2c([nH+]1)CCC([15*])C2 [5*]N[5*] [15*]C1CCC(=O)C1C
|
<SMILES>
COC(=O)C=Cc1cnc(NC2CC[NH+](Cc3cccc(F)c3)C2)cn1
<RANDOM_SMILES>
Fc1cccc(C[NH+]2CCC(Nc3cnc(cn3)C=CC(OC)=O)C2)c1 C1C(C[NH+](C1)Cc1cccc(F)c1)Nc1ncc(nc1)C=CC(=O)OC C(C(OC)=O)=Cc1cnc(cn1)NC1CC[NH+](C1)Cc1cccc(c1)F
<SELFIES>
[C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][C][C][NH1+... |
<SMILES>
COCC(C)C[NH2+]C(C)c1ccc(OC)cc1OC
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c([16*])c1 [4*]CC(C)C[4*] [5*][NH2+][5*] [4*]C([8*])C [3*]OC
|
<CANONICAL>
Cc1cc(C(=O)NC2(CC(=O)[O-])CCOC2)c(C)n1C1CCCCC1
<RANDOMIZED>
c1(C)c(cc(C)n1C1CCCCC1)C(NC1(CC([O-])=O)COCC1)=O
|
<SMILES>
COc1ccc(-c2ccc3ccccc3c2Oc2ccc(C(C)C(=O)[O-])cc2)cc1
<RANDOM_SMILES>
c1ccc2c(Oc3ccc(C(C)C([O-])=O)cc3)c(ccc2c1)-c1ccc(cc1)OC c1c(OC)ccc(-c2c(Oc3ccc(cc3)C(C)C(=O)[O-])c3c(cccc3)cc2)c1 c1cc(ccc1Oc1c2c(ccc1-c1ccc(OC)cc1)cccc2)C(C)C([O-])=O
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][C][=... |
<CANONICAL>
COCCOc1cc(N2C(=O)CSCC2=O)c(Cl)cc1Cl
<RANDOMIZED>
C1C(=O)N(c2cc(c(Cl)cc2Cl)OCCOC)C(CS1)=O
|
<SMILES>
O=C([O-])CC=Cc1ccc(Oc2c(-c3ccc(O)cc3)ccc3cc(O)ccc23)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Oc2c(-c3ccccc3)ccc3ccccc23)cc1
|
<CANONICAL>
C[NH2+]C(Cc1ccco1)c1cc2c(s1)CCC2
<RANDOMIZED>
C(c1occc1)C(c1cc2CCCc2s1)[NH2+]C
|
<SMILES>
O=CCCCC(C(=O)c1ccc[nH]1)c1ccc[nH]1
<RANDOM_SMILES>
[nH]1cccc1C(CCCC=O)C(=O)c1[nH]ccc1 [nH]1cccc1C(CCCC=O)C(=O)c1[nH]ccc1 O=C(c1[nH]ccc1)C(CCCC=O)c1ccc[nH]1
<SELFIES>
[O][=C][C][C][C][C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][C][=C][NH1][Ring1][Branch1]
<BRICS>
[14*]c1ccc[... |
<CANONICAL>
CCN(C(=O)NC1CC1)c1ccc2c(c1)C(CC(C=N)=NCC(=O)OC(C)(C)C)CCO2
<RANDOMIZED>
O(C(C)(C)C)C(=O)CN=C(CC1c2cc(ccc2OCC1)N(C(NC1CC1)=O)CC)C=N
|
<CANONICAL>
CC(C)CN(C(=O)COC(=O)c1n[nH]c2ccccc12)C1CCS(=O)(=O)C1
<RANDOMIZED>
CC(CN(C1CS(=O)(CC1)=O)C(COC(c1n[nH]c2ccccc12)=O)=O)C
|
<SMILES>
CC[NH2+]C1CC[NH+](CCc2cccc(F)c2)CC1C
<RANDOM_SMILES>
C1[NH+](CCc2cc(F)ccc2)CCC(C1C)[NH2+]CC [NH+]1(CCc2cccc(F)c2)CCC(C(C)C1)[NH2+]CC c1c(cccc1F)CC[NH+]1CCC([NH2+]CC)C(C1)C
<SELFIES>
[C][C][NH2+1][C][C][C][NH1+1][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#C][C]
<BR... |
<CANONICAL>
CCNc1c(C)cc(C)cc1C
<RANDOMIZED>
Cc1cc(cc(c1NCC)C)C
|
<CANONICAL>
O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)NCCOc1ccc(Cl)cc1
<RANDOMIZED>
c1cc(Cl)ccc1OCCNC(=O)Cc1ccc(cc1)NS(c1ccc(cc1)F)(=O)=O
|
<SMILES>
CCCCCCCC(C[NH2+]CC(C)C)c1cccc(C)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
CC(C)OC(=O)CCOc1ccc(Br)cc1
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [1*]C(=O)CC[4*] [16*]c1ccc(Br)cc1 [4*]C(C)C
|
<SMILES>
COC(=O)CC1C=CC(NC(=O)Nc2cccc(F)c2)C(CO)O1
<RANDOM_SMILES>
c1c(F)cc(NC(NC2C(OC(CC(=O)OC)C=C2)CO)=O)cc1 O=C(NC1C(CO)OC(CC(=O)OC)C=C1)Nc1cc(F)ccc1 C1C(C(CO)OC(C=1)CC(OC)=O)NC(=O)Nc1cccc(F)c1
<SELFIES>
[C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branc... |
<SMILES>
CN(CCc1cccs1)S(=O)(=O)c1cc(Br)ccc1Br
<BRICS>
[MASK]
<ANSWER>
[14*]c1cccs1 [4*]CC[8*] [5*]N([5*])C [12*]S(=O)(=O)c1cc(Br)ccc1Br
|
<SMILES>
CCCCCCCCCCC(Cc1cc(C=O)cc2c1[nH]c1ccccc12)c1cc(C=O)cc2c1[nH]c1ccccc12
<RANDOM_SMILES>
C(CCCCC(c1cc(cc2c1[nH]c1c2cccc1)C=O)Cc1c2[nH]c3c(c2cc(C=O)c1)cccc3)CCCCC C(CCCCCC(c1cc(cc2c3c(cccc3)[nH]c21)C=O)Cc1c2c(cc(c1)C=O)c1ccccc1[nH]2)CCCC c12ccccc2c2c(c(cc(C=O)c2)C(Cc2c3[nH]c4ccccc4c3cc(c2)C=O)CCCCCCCCCC)[nH]1
<S... |
<SMILES>
Nc1ccc(NC(=O)OCCCl)c(Cl)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<CANONICAL>
C#[SH]1C(C)=Cc2sc(C3(C(=O)OC)CC3)cc21
<RANDOMIZED>
C1(C(=O)OC)(c2cc3[SH](C(C)=Cc3s2)#C)CC1
|
<SMILES>
Nc1cc(Cn2ccnc2-c2cccs2)ccc1Cl
<RANDOM_SMILES>
n1c(n(Cc2cc(N)c(cc2)Cl)cc1)-c1sccc1 Nc1c(ccc(c1)Cn1ccnc1-c1sccc1)Cl c1(c(cc(Cn2ccnc2-c2cccs2)cc1)N)Cl
<SELFIES>
[N][C][=C][C][Branch1][S][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][P][Cl]
<BRICS>
[9*]n1ccnc1[14*] [16*... |
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