text stringlengths 37 3.91k |
|---|
<SMILES>
C#CCOc1c(I)cc(C2C(C#N)=C([NH3+])Oc3cc(O)ccc32)cc1OCC
<BRICS>
[MASK]
<ANSWER>
[4*]CC [3*]O[3*] [4*]CC#C [16*]c1cc(C2C(C#N)=C([NH3+])Oc3cc(O)ccc32)cc(I)c1[16*]
|
<SMILES>
CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)C3CCN(C(=O)c4cccc(C(F)(F)F)c4)C3)sc12
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCC([15*])C1 [4*]CC [1*]C(C)=O [16*]c1cccc([16*])c1 [5*]N[5*] [8*]C(F)(F)F [5*]N([5*])[5*] [14*]c1nc2c([16*])ccc([16*])c2s1 [1*]C([6*])=O [3*]OC
|
<CANONICAL>
CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccncc3)o2)sc(CC)c1C
<RANDOMIZED>
c1(C)c(CC)sc(c1C(=O)OCC)NC(=O)CSc1nnc(o1)-c1ccncc1
|
<SMILES>
CCCCCCCC(O)c1ccc2c(c1)CCC(=O)N2C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CCc2ccccc2N1
|
<CANONICAL>
S=c1[nH]c2cc(I)ccc2n1CC[NH+]1CCCC1
<RANDOMIZED>
c12c(cc(I)cc1)[nH]c(=S)n2CC[NH+]1CCCC1
|
<CANONICAL>
c1ccc(COCCCc2nc(C3CN4CC[NH+]3CC4)no2)cc1
<RANDOMIZED>
C(OCCCc1nc(no1)C1[NH+]2CCN(C1)CC2)c1ccccc1
|
<SMILES>
O=C(c1ccc(Nc2c(F)cccc2F)cn1)N1CCc2ccccc21
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccc(Nc2ccccc2)cn1)N1CCc2ccccc21
|
<SMILES>
CNc1ccc([N+](=O)[O-])c(-n2ccc(C(F)(F)F)n2)n1
<RANDOM_SMILES>
c1c(C(F)(F)F)nn(c1)-c1nc(NC)ccc1[N+]([O-])=O c1cn(nc1C(F)(F)F)-c1nc(ccc1[N+](=O)[O-])NC n1c(NC)ccc([N+]([O-])=O)c1-n1ccc(C(F)(F)F)n1
<SELFIES>
[C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch2][Ring1][C][N][C][=C][C][Br... |
<CANONICAL>
CCc1cccc(-n2cncc2C([NH3+])C2CCOC2)c1
<RANDOMIZED>
c1c(cc(-n2c(cnc2)C([NH3+])C2CCOC2)cc1)CC
|
<SMILES>
Cc1cc(=O)oc2c(C(=O)c3ccccc3)c(SC(=O)N(C)C)ccc12
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccccc1)c1cccc2ccc(=O)oc12
|
<SMILES>
CSc1nc2nc(C)c(CC(=O)OCC(=O)Nc3ccc4c(c3)OCCCO4)c(C)n2n1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C[8*] [11*]SC [3*]O[3*] [16*]c1ccc2c(c1)OCCCO2 [14*]c1nc2nc(C)c([16*])c(C)n2n1 [5*]N[5*] [1*]C(=O)C[4*]
|
<SMILES>
CCCCCCC=C(C=O)C(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[7*]C(C=O)C(=O)[O-] [7*]CCCCCCC
|
<CANONICAL>
COc1ccccc1NC(=O)COc1ccc(C(=O)NCCc2c(F)cccc2F)cc1OC
<RANDOMIZED>
c1(c(F)cccc1F)CCNC(=O)c1ccc(OCC(Nc2ccccc2OC)=O)c(c1)OC
|
<CANONICAL>
CC(C)C[NH2+]Cc1nc(C[NH+](C)Cc2ccc(Cl)s2)cs1
<RANDOMIZED>
c1(C[NH+](Cc2ccc(Cl)s2)C)nc(C[NH2+]CC(C)C)sc1
|
<CANONICAL>
CCCOCCOc1nc(NC)nc2sccc12
<RANDOMIZED>
c1(OCCOCCC)nc(NC)nc2c1ccs2
|
<SMILES>
COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(OC(=O)CCC(=O)NC(C(=O)[O-])C(C)C)c5c4C3(CC[NH+]1CC1CC1)C2(C)O5
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc2c3c(c1)OC1C4CCC5(CC4)C(C2)[NH+](CC2CC2)CCC315
|
<CANONICAL>
BrCc1[nH]nc2nc(NCCc3ccccc3)ncc12
<RANDOMIZED>
n1c2c(cnc1NCCc1ccccc1)c([nH]n2)CBr
|
<CANONICAL>
CCc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCC(C)C)cc3)C2c2ccc(N(CC)CC)cc2)cc1
<RANDOMIZED>
C(C)c1ccc(cc1)N1C(c2ccc(N(CC)CC)cc2)C(=C([O-])c2ccc(cc2)OCC(C)C)C(C1=O)=O
|
<SMILES>
COc1cc(N)c(C[NH+](C)C)cc1OC
<RANDOM_SMILES>
c1(cc(N)c(cc1OC)C[NH+](C)C)OC c1(OC)c(cc(c(c1)C[NH+](C)C)N)OC COc1cc(c(C[NH+](C)C)cc1OC)N
<SELFIES>
[C][O][C][=C][C][Branch1][C][N][=C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][C][=C][Ring1][O][O][C]
<BRICS>
[4*]C[8*] [16*]c1cc([16*])c(N)cc1[16*] [3*]OC [5*... |
<CANONICAL>
COc1ccc(C(C[NH3+])N(C)c2cccc(OC)c2)cc1
<RANDOMIZED>
c1ccc(cc1N(C)C(c1ccc(cc1)OC)C[NH3+])OC
|
<SMILES>
Cc1cc(C2CCC[NH+](Cc3ccc(-n4cccn4)c(F)c3)C2)n2ncnc2n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cnn(-c2ccc(C[NH+]3CCCC(c4ccnc5ncnn45)C3)cc2)c1
|
<SMILES>
CCNC(=[NH+]CCCc1nc2ccccc2[nH]1)N1CCC(C(=O)OC)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
C(=[NH+]CCCc1nc2ccccc2[nH]1)N1CCCCC1
|
<CANONICAL>
C[NH+]=C(NCCC(C)C)NCCC(C)N(C)C(=O)OC(C)(C)C
<RANDOMIZED>
N(CCC(C)N(C(OC(C)(C)C)=O)C)C(=[NH+]C)NCCC(C)C
|
<CANONICAL>
CCCC(Cn1cnc2c1CCCC2)[NH2+]CC
<RANDOMIZED>
C(n1cnc2CCCCc12)C(CCC)[NH2+]CC
|
<SMILES>
COC(=O)c1cc(Br)c2c(c1)CN(C(=O)OCc1ccccc1)C2
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(OCc1ccccc1)N1Cc2ccccc2C1
|
<SMILES>
CS(=O)(=O)N(C1CCC1)C1CCCN(C(=O)C2CC=CC2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C1CC=CC1)N1CCCC(NC2CCC2)CC1
|
<SMILES>
CCO[Si](CC)(CC(F)(F)F)OCC
<RANDOM_SMILES>
C(O[Si](CC(F)(F)F)(CC)OCC)C FC(F)(F)C[Si](CC)(OCC)OCC C([Si](OCC)(CC(F)(F)F)OCC)C
<SELFIES>
[C][C][O][Si][Branch1][Ring1][C][C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][O][C][C]
<BRICS>
[4*]CC [3*]O[Si](CC)(CC(F)(F)F)O[3*]
<SCAFFOLD>
<TAGS>
|
<CANONICAL>
Nc1cc(F)cc(Sc2ccncn2)c1
<RANDOMIZED>
c1(Sc2cc(F)cc(c2)N)ccncn1
|
<CANONICAL>
CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(NCCCCCCCCCCC)ccc2=O)cc1
<RANDOMIZED>
C(CCCCCCCC)CCNc1ccc(=O)c(OC(=O)c2ccc(OCCCCCCCCCCCC)cc2)cc1
|
<SMILES>
CN(Cc1cccc(Cl)c1Cl)C(=O)CC[NH3+]
<RANDOM_SMILES>
C(CC(N(C)Cc1cccc(Cl)c1Cl)=O)[NH3+] Clc1cccc(c1Cl)CN(C(=O)CC[NH3+])C Clc1c(cccc1CN(C(CC[NH3+])=O)C)Cl
<SELFIES>
[C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][C][C][NH3+1]
<BRICS>
[16*]c1cccc(Cl)c1Cl [4*]C... |
<CANONICAL>
NC(=O)N1CC[NH+](CCC(=O)NC2CCC(n3c(=O)c4cc(F)cnc4n(C4CCSCC4)c3=O)CC2)CC1
<RANDOMIZED>
C1CC(n2c(n(C3CCC(CC3)NC(CC[NH+]3CCN(CC3)C(=O)N)=O)c(c3c2ncc(F)c3)=O)=O)CCS1
|
<CANONICAL>
CCOC(=O)c1sc(Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cc(N3CCC(O)CC3)n2)nc1C
<RANDOMIZED>
C(OCC)(c1c(nc(Nc2nc(N3CCC(O)CC3)cc(-c3ccc(S(C)(=O)=O)cc3)n2)s1)C)=O
|
<SMILES>
Cc1ccccc1CN(Cc1cccnc1)c1cccc(C#N)n1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccnc1 [4*]C[8*] [5*]N([5*])[5*] [14*]c1cccc(C#N)n1 [16*]c1ccccc1C
|
<SMILES>
CCC(C)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1cccc(C)c1C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCc1ccccc1)NC(C(=O)Nc1ccccc1)c1ccccc1
|
<SMILES>
C=CCCCC=COC1C2CC3CC(C2)CC1C3
<BRICS>
[MASK]
<ANSWER>
[3*]OC=CCCCC=C [15*]C1C2CC3CC(C2)CC1C3
|
<SMILES>
CCCOC1C(O)CC1OCC1CCCO1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC(O)C1[15*] [13*]C1CCCO1 [3*]O[3*] [4*]CCC [4*]C[8*]
|
<SMILES>
Nc1ccc(Cl)c(CN(CCC2CCS(=O)(=O)C2)C(=O)c2cc(C(F)(F)F)[nH]n2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1cc[nH]n1)N(CCC1CCS(=O)(=O)C1)Cc1ccccc1
|
<CANONICAL>
CC1CCCCC1NS(=O)(=O)CCOc1ccc(N)cc1
<RANDOMIZED>
C(Oc1ccc(N)cc1)CS(=O)(NC1C(CCCC1)C)=O
|
<SMILES>
Cc1nn(C)c(C)c1C(=O)NC(CCC(C)(C)C)C(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[4*]C(CCC(C)(C)C)C(=O)[O-] [5*]N[5*] [1*]C([6*])=O [16*]c1c(C)nn(C)c1C
|
<SMILES>
CCc1cc(C2CC[NH2+]C2)nn1C
<BRICS>
[MASK]
<ANSWER>
[8*]CC [15*]C1CC[NH2+]C1 [14*]c1cc([14*])n(C)n1
|
<SMILES>
Cc1cncc(C(=O)N2CCOCC3(CCC(Cn4cccn4)O3)C2)c1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCOCC2(CCC([13*])O2)C1 [9*]n1cccn1 [16*]c1cncc(C)c1 [8*]C[8*] [1*]C([6*])=O
|
<CANONICAL>
CC1C=C(c2cccc(-c3cccc(-c4cc5ccccc5cc4-c4ccccc4N)c3)c2)C=C(c2ccccc2Nc2cc3ccccc3c3ccccc23)C1
<RANDOMIZED>
Nc1ccccc1-c1c(-c2cccc(-c3cccc(C4C=C(CC(C)C=4)c4ccccc4Nc4cc5ccccc5c5ccccc54)c3)c2)cc2c(c1)cccc2
|
<CANONICAL>
CCOC1(CI)CCCC(C)C1
<RANDOMIZED>
CCOC1(CCCC(C)C1)CI
|
<SMILES>
CC(C)[NH2+]CCCN1CCCC(C(F)(F)F)C1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCCC([15*])C1 [4*]CCC[4*] [4*]C(C)C [8*]C(F)(F)F [5*][NH2+][5*]
|
<CANONICAL>
CN1CC(=O)NC1=[NH+]C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
<RANDOMIZED>
C1CCCN(CC1)S(c1cc(C(=O)[NH+]=C2N(CC(N2)=O)C)ccc1Cl)(=O)=O
|
<SMILES>
[NH3+]CCCN1C(=O)CCC2CN(C(=O)c3ccccc3Cl)CCC21
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [16*]c1ccccc1Cl [8*]CCC[NH3+] [5*]N1CCC2C(CCC(=O)N2[10*])C1
|
<SMILES>
CCCCC(CC)[NH+](C)CCC(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
|
<CANONICAL>
CC(C)c1ccc(C=c2sc3nc(C=Cc4cccs4)nn3c2=O)cc1
<RANDOMIZED>
c1(nn2c(=O)c(sc2n1)=Cc1ccc(C(C)C)cc1)C=Cc1cccs1
|
<SMILES>
CCNC(NC1CC[NH+](Cc2ccccc2C)CC1)=[NH+]CCCSC
<RANDOM_SMILES>
CSCCC[NH+]=C(NC1CC[NH+](Cc2ccccc2C)CC1)NCC S(CCC[NH+]=C(NC1CC[NH+](Cc2ccccc2C)CC1)NCC)C c1cc(C)c(cc1)C[NH+]1CCC(CC1)NC(NCC)=[NH+]CCCSC
<SELFIES>
[C][C][N][C][Branch2][Ring1][=Branch1][N][C][C][C][NH1+1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Br... |
<SMILES>
CCOc1cccc(-n2cc(-c3ccccc3)[nH+]c2NC(=O)CN(Cc2ccco2)C(=O)CC(C)C)c1
<RANDOM_SMILES>
[nH+]1c(n(cc1-c1ccccc1)-c1cc(OCC)ccc1)NC(=O)CN(Cc1occc1)C(=O)CC(C)C c1ccc(cc1OCC)-n1cc([nH+]c1NC(CN(C(=O)CC(C)C)Cc1occc1)=O)-c1ccccc1 c1cc(-n2cc([nH+]c2NC(=O)CN(Cc2occc2)C(CC(C)C)=O)-c2ccccc2)cc(c1)OCC
<SELFIES>
[C][C][O][C][=... |
<CANONICAL>
COc1ccc(C[NH+](C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c(OC)c1
<RANDOMIZED>
C1COCCN1c1ccc(NC(C[NH+](C)Cc2ccc(cc2OC)OC)=O)cc1
|
<SMILES>
CCOc1ccc(S(=O)(=O)N(CCO)CCO)cc1-c1nc(=O)c2c([nH]1)c(C(C)(C)C)nn2C
<RANDOM_SMILES>
C(C)(c1nn(C)c2c1[nH]c(nc2=O)-c1cc(ccc1OCC)S(=O)(N(CCO)CCO)=O)(C)C CC(C)(C)c1c2c(n(C)n1)c(nc(-c1cc(S(N(CCO)CCO)(=O)=O)ccc1OCC)[nH]2)=O c1(ccc(OCC)c(c1)-c1nc(=O)c2c(c(nn2C)C(C)(C)C)[nH]1)S(=O)(=O)N(CCO)CCO
<SELFIES>
[C][C][O][C]... |
<CANONICAL>
COc1ccc(Br)c(C(=O)c2cccc3ccccc23)c1
<RANDOMIZED>
O(c1ccc(c(C(c2cccc3ccccc32)=O)c1)Br)C
|
<SMILES>
O=C(Cn1nc(C2CC2)cc1C(F)F)NCCCn1nc(C(F)(F)F)cc1C1CC1
<RANDOM_SMILES>
C1(CC1)c1n(CCCNC(Cn2nc(C3CC3)cc2C(F)F)=O)nc(c1)C(F)(F)F FC(F)(c1nn(c(c1)C1CC1)CCCNC(Cn1nc(cc1C(F)F)C1CC1)=O)F c1(C(F)F)cc(C2CC2)nn1CC(=O)NCCCn1c(cc(n1)C(F)(F)F)C1CC1
<SELFIES>
[O][=C][Branch2][Ring1][Branch1][C][N][N][=C][Branch1][=Branch1]... |
<SMILES>
Clc1ccccc1-c1ccc(C[NH2+]Cc2ccccc2)o1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C[NH2+]Cc2ccc(-c3ccccc3)o2)cc1
|
<SMILES>
CC(C)(C)OC(=O)CC([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)CC([NH3+])C([1*])=O [3*]O[3*] [16*]c1c[nH]c2ccccc12 [5*]N[5*] [1*]C(=O)C([4*])C[8*] [4*]C(C)(C)C
|
<CANONICAL>
C[NH2+]CCc1c(-c2cc(C)cc(C)c2)ncn1C
<RANDOMIZED>
c1(c(CC[NH2+]C)n(cn1)C)-c1cc(cc(C)c1)C
|
<SMILES>
COC1CCCC(Oc2cc(C)ccc2N)C1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(OC2CCCCC2)cc1
|
<SMILES>
C=CCCOCCNC(=O)N1CCCCC1(C)C(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [4*]CCC=C [5*]N[5*] [4*]CC[4*] [5*]N1CCCCC1([13*])C [1*]C([1*])=O [6*]C(=O)[O-]
|
<SMILES>
COc1ccc(C[NH2+]CC(CC(C)C)C(=O)[O-])cc1Cl
<BRICS>
[MASK]
<ANSWER>
[4*]CC(CC(C)C)C(=O)[O-] [16*]c1ccc([16*])c(Cl)c1 [4*]C[8*] [5*][NH2+][5*] [3*]OC
|
<SMILES>
Brc1cccc(C2CCCCC2)c1Br
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCCC1 [16*]c1cccc(Br)c1Br
|
<CANONICAL>
O=C(Nc1ccc(OCC(F)(F)F)nc1)c1cccs1
<RANDOMIZED>
FC(F)(F)COc1ccc(NC(=O)c2cccs2)cn1
|
<SMILES>
CC(NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccc(C#N)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NCc1ccccc1
|
<CANONICAL>
CCC(C)(C)NC(=O)C1C[NH2+]CC1c1cnn(C)c1
<RANDOMIZED>
C(C(NC(C1C(C[NH2+]C1)c1cn(C)nc1)=O)(C)C)C
|
<SMILES>
CCOc1cc(C2C(C#N)=C([NH3+])OC3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)Nc1cc(Cl)ccc1C
<RANDOM_SMILES>
c1(cc(NC(COc2c(cc(cc2)C2C(=C(OC3CC(C)(CC(=O)C=32)C)[NH3+])C#N)OCC)=O)c(cc1)C)Cl c1c(c(OCC(=O)Nc2c(ccc(Cl)c2)C)ccc1C1C2=C(OC(=C1C#N)[NH3+])CC(C)(C)CC2=O)OCC Cc1ccc(cc1NC(=O)COc1c(cc(cc1)C1C(C#N)=C([NH3+])OC2=C1C(CC(C)(C)... |
<SMILES>
CCN(CC)c1cc(NC(C)=O)c(Cl)cc1N
<BRICS>
[MASK]
<ANSWER>
[4*]CC [1*]C(C)=O [5*]N[5*] [16*]c1cc([16*])c(Cl)cc1N [5*]N([5*])[5*]
|
<SMILES>
CC1CCCCC1Oc1cccc(Br)c1C(N)=[NH2+]
<RANDOM_SMILES>
C(c1c(cccc1OC1CCCCC1C)Br)(=[NH2+])N O(C1CCCCC1C)c1c(C(N)=[NH2+])c(ccc1)Br c1c(c(C(N)=[NH2+])c(cc1)OC1CCCCC1C)Br
<SELFIES>
[C][C][C][C][C][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Branch1][C][N][=NH2+1]
<BRICS>
[15*]... |
<SMILES>
COc1ccccc1N1CC[NH+](Cc2ccc(C(=O)Nc3cccc(Cl)c3)cc2)CC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [16*]c1ccc([16*])cc1 [16*]c1cccc(Cl)c1 [5*]N1CC[NH+]([5*])CC1 [5*]N[5*] [4*]C[8*] [1*]C([6*])=O [3*]OC
|
<CANONICAL>
CN(C)C(=O)N(N=Cc1ccccc1)c1ccc(Cl)c(Cl)c1
<RANDOMIZED>
c1cccc(c1)C=NN(C(N(C)C)=O)c1cc(Cl)c(Cl)cc1
|
<SMILES>
CS(=O)(=O)c1ccccc1C[NH+]1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C[NH+]2CCN(c3ccc4nncn4n3)CC2)cc1
|
<SMILES>
CCOc1ccc(OCc2ccc(C(=O)NNC(=O)C3CCCC3)cc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NNC(=O)C1CCCC1)c1ccc(COc2ccccc2)cc1
|
<CANONICAL>
CC[NH2+]C(CC)Cc1ncnn1CC
<RANDOMIZED>
C([NH2+]CC)(Cc1ncnn1CC)CC
|
<SMILES>
CC(C)NC(=O)CN(C)C(=O)c1cc(O)ccc1N
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
CC[NH+]1CCCCC1C(=O)NCC1CCOC1C(C)C
<BRICS>
[MASK]
<ANSWER>
[4*]CC [5*][NH+]1CCCCC1[13*] [5*]N[5*] [8*]C(C)C [4*]C[8*] [1*]C([6*])=O [13*]C1OCCC1[15*]
|
<SMILES>
Cc1cc2nnc(OC(=O)NC3N=C(c4ccccc4)c4cc(N)cc5c4N(CC5)C3=O)c(C)n2n1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1N=C(c2ccccc2)c2cccc3c2N(CC3)C1=O)Oc1cn2nccc2nn1
|
<SMILES>
CC(C)C(=O)c1cc(S(N)(=O)=O)c(F)cc1Cl
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc(S(N)(=O)=O)c(F)cc1Cl [6*]C(=O)C(C)C
|
<SMILES>
Cc1ccc(S(=O)(=O)CNC(=O)NCS(=O)(=O)c2ccc(C)cc2)cc1
<BRICS>
[MASK]
<ANSWER>
[1*]C([1*])=O [5*]NCS(=O)(=O)c1ccc(C)cc1
|
<SMILES>
CCC(C(=O)Nc1ccccc1C(F)(F)F)n1nc(-c2ccc(C)cc2)ccc1=O
<RANDOM_SMILES>
c1cccc(NC(=O)C(n2c(ccc(-c3ccc(cc3)C)n2)=O)CC)c1C(F)(F)F c1(-c2ccc(C)cc2)ccc(n(n1)C(C(=O)Nc1c(C(F)(F)F)cccc1)CC)=O c1c(-c2ccc(n(n2)C(CC)C(=O)Nc2ccccc2C(F)(F)F)=O)ccc(C)c1
<SELFIES>
[C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C... |
<SMILES>
CC(C)C(C)(C[NH3+])Nc1nc2ccc(F)cn2n1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [14*]c1nc2ccc(F)cn2n1 [4*]C(C)(C[NH3+])C(C)C
|
<SMILES>
CC(C)S(=O)(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1
<RANDOM_SMILES>
S(C(C)C)(c1ccc(Oc2ccc(cc2)C(C)(C)C)cc1)(=O)=O CC(C)S(=O)(=O)c1ccc(Oc2ccc(cc2)C(C)(C)C)cc1 O=S(=O)(c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1)C(C)C
<SELFIES>
[C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C... |
<CANONICAL>
O=C(Nc1ccc(-n2cccn2)cc1)c1ccc(F)cc1Cl
<RANDOMIZED>
c1nn(-c2ccc(NC(c3ccc(F)cc3Cl)=O)cc2)cc1
|
<SMILES>
C=CC(=CC)n1cccc(Br)c1=O
<RANDOM_SMILES>
C(n1c(=O)c(Br)ccc1)(=CC)C=C C(=C(C=C)n1cccc(Br)c1=O)C c1(Br)c(=O)n(C(=CC)C=C)ccc1
<SELFIES>
[C][=C][C][=Branch1][Ring1][=C][C][N][C][=C][C][=C][Branch1][C][Br][C][Ring1][#Branch1][=O]
<BRICS>
[9*]n1cccc(Br)c1=O [7*]C([8*])C=C [7*]CC
<SCAFFOLD>
O=c1cccc[nH]1
<TAGS>
... |
<SMILES>
COC(=O)N1CCN(c2cccc(S(C)(=O)=O)c2F)CC1
<BRICS>
[MASK]
<ANSWER>
[1*]C([1*])=O [5*]N1CCN([5*])CC1 [3*]OC [16*]c1cccc(S(C)(=O)=O)c1F
|
<SMILES>
FC(F)(F)C1CCCC(CI)O1
<BRICS>
[MASK]
<ANSWER>
[8*]C(F)(F)F [13*]C1CCCC([13*])O1 [8*]CI
|
<CANONICAL>
CC1CN(c2ncnc3[nH]ccc23)CC2(CC2)C[NH+]1C(C=O)C1CCCC1
<RANDOMIZED>
C1C([NH+](CC2(CN1c1ncnc3c1cc[nH]3)CC2)C(C1CCCC1)C=O)C
|
<SMILES>
O=C(CNC(=O)C1C[NH+](CCc2nc3ccccc3[nH]2)C1)NCc1ncccc1F
<RANDOM_SMILES>
c1ccc2c(c1)nc(CC[NH+]1CC(C(=O)NCC(=O)NCc3ncccc3F)C1)[nH]2 n1cccc(c1CNC(CNC(=O)C1C[NH+](C1)CCc1[nH]c2c(n1)cccc2)=O)F Fc1cccnc1CNC(=O)CNC(=O)C1C[NH+](CCc2nc3ccccc3[nH]2)C1
<SELFIES>
[O][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][C... |
<SMILES>
CCCc1cc(=O)oc2cc(Oc3ccc(C(C)=O)cc3[N+](=O)[O-])ccc12
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1ccc2ccc(Oc3ccccc3)cc2o1
|
<SMILES>
CC(C)(C)OC(=O)Cc1nn(CC(C(=O)[O-])N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2ccccc12
<RANDOM_SMILES>
C(C)(C)(C)OC(Cc1c2c(cccc2)n(n1)CC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)[O-])=O CC(OC(=O)N(C(C(=O)[O-])Cn1c2ccccc2c(n1)CC(OC(C)(C)C)=O)C(=O)OC(C)(C)C)(C)C CC(OC(N(C(Cn1nc(c2c1cccc2)CC(=O)OC(C)(C)C)C([O-])=O)C(OC(C)(C)C)... |
<SMILES>
CSc1ccc(NC(=O)NC(=O)CC(=O)c2ccc(Cl)cc2)cc1
<RANDOM_SMILES>
c1c(SC)ccc(NC(NC(CC(c2ccc(Cl)cc2)=O)=O)=O)c1 c1c(ccc(c1)C(=O)CC(NC(Nc1ccc(SC)cc1)=O)=O)Cl O=C(CC(=O)NC(Nc1ccc(SC)cc1)=O)c1ccc(cc1)Cl
<SELFIES>
[C][S][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][=Branch1][C][=... |
<SMILES>
COc1c(-c2cc(N)nc(C(F)(F)F)n2)ccc(C)c1C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2ccncn2)cc1
|
<SMILES>
CCN(Cc1ccc(OCC(N)=O)cc1)C1CCC[NH2+]C1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CNC2CCC[NH2+]C2)cc1
|
<SMILES>
CC(C)(C)OC(=O)CN1CCN(CC(=O)NC(c2ccccc2)C(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC[NH+](CC(=O)OC(C)(C)C)CC1
<RANDOM_SMILES>
C1C[NH+](CC(OC(C)(C)C)=O)CCN(CCN(CC(NC(c2ccccc2)C(C)(C)C)=O)CCN1CC(OC(C)(C)C)=O)CC(=O)OC(C)(C)C O(C(=O)CN1CC[NH+](CCN(CC(=O)OC(C)(C)C)CCN(CC1)CC(=O)NC(C(C)(C)C)c1ccccc1)CC(OC(C)(C)C)=O)C(C)(C)C C1C... |
<CANONICAL>
COCCNC(=O)NC(=O)COC(=O)c1cn(-c2ccc(F)cc2)nc1-c1cccc(OC)c1
<RANDOMIZED>
c1c(c(nn1-c1ccc(cc1)F)-c1cc(OC)ccc1)C(OCC(NC(NCCOC)=O)=O)=O
|
<SMILES>
COc1cc2c(Br)ccnc2cc1OCc1ccccc1
<RANDOM_SMILES>
c1c(c2cc(c(OCc3ccccc3)cc2nc1)OC)Br c1c(c2cc(OC)c(cc2nc1)OCc1ccccc1)Br c1c(c2cc(OC)c(OCc3ccccc3)cc2nc1)Br
<SELFIES>
[C][O][C][=C][C][=C][Branch1][C][Br][C][=C][N][=C][Ring1][#Branch1][C][=C][Ring1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
<BRICS>
[3*]O[3*... |
<CANONICAL>
COc1ccc(NC(=O)CSC(C)C(N)=O)cc1
<RANDOMIZED>
c1(ccc(NC(=O)CSC(C)C(=O)N)cc1)OC
|
<SMILES>
C=C(C)COc1cc(OC(=S)N2CCCC2)ccc1Cl
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(Cl)c([16*])c1 [3*]O[3*] [3*]OC(=S)N1CCCC1 [4*]CC(=C)C
|
<CANONICAL>
CC(c1cscn1)[NH+]1CCc2sccc2C1C(=O)[O-]
<RANDOMIZED>
C(C)([NH+]1CCc2c(ccs2)C1C([O-])=O)c1ncsc1
|
<CANONICAL>
CCCNc1cncc(N(CC)CC(C)C)c1
<RANDOMIZED>
CCN(CC(C)C)c1cncc(NCCC)c1
|
<CANONICAL>
COC(=O)c1ccc(C=Nc2c(C)cc(C)cc2C)cc1
<RANDOMIZED>
c1(N=Cc2ccc(cc2)C(=O)OC)c(cc(C)cc1C)C
|
<SMILES>
CC(CC(=O)N1CC([NH3+])C(c2ccccc2)C1)C(C)(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C2CCNC2)cc1
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.