text stringlengths 37 3.91k |
|---|
<SMILES>
COc1cccc(-c2nc(C[NH+](C)C(C)c3ccc(F)c(F)c3)cs2)c1OC
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C[NH2+]Cc2csc(-c3ccccc3)n2)cc1
|
<CANONICAL>
CCN(C(=O)COCC[NH3+])C1CCCCC1
<RANDOMIZED>
C1(N(C(COCC[NH3+])=O)CC)CCCCC1
|
<CANONICAL>
CCC(C)[NH+](C)CCNC(=O)c1cc(N)cc(Cl)c1Cl
<RANDOMIZED>
N(C(c1c(Cl)c(Cl)cc(N)c1)=O)CC[NH+](C(CC)C)C
|
<CANONICAL>
Cc1cc(OCC(=O)[O-])ccc1SCC=C(c1ccccc1)c1ccccc1C(F)(F)CF
<RANDOMIZED>
c1c(C)c(ccc1OCC([O-])=O)SCC=C(c1ccccc1C(F)(F)CF)c1ccccc1
|
<SMILES>
N#Cc1ccccc1Cn1ccc(C=O)c1
<BRICS>
[MASK]
<ANSWER>
[8*]C[8*] [9*]n1ccc(C=O)c1 [16*]c1ccccc1C#N
|
<SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CCCCO
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
CCc1ccc(-c2nc(C(=O)OC(C)C(=O)Nc3ncnc4nc[nH]c34)cs2)cc1
<RANDOM_SMILES>
[nH]1cnc2c1c(NC(C(OC(=O)c1nc(-c3ccc(CC)cc3)sc1)C)=O)ncn2 c1[nH]c2c(ncnc2NC(C(C)OC(c2csc(n2)-c2ccc(cc2)CC)=O)=O)n1 [nH]1cnc2ncnc(c12)NC(=O)C(OC(c1nc(-c2ccc(CC)cc2)sc1)=O)C
<SELFIES>
[C][C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=N][C]... |
<SMILES>
CSc1ccccc1NC(=NCC[NH+](C)C)NC1CCCCC1[NH3+]
<RANDOM_SMILES>
CSc1ccccc1NC(NC1C(CCCC1)[NH3+])=NCC[NH+](C)C N(CC[NH+](C)C)=C(Nc1ccccc1SC)NC1CCCCC1[NH3+] N(C(NC1CCCCC1[NH3+])=NCC[NH+](C)C)c1c(cccc1)SC
<SELFIES>
[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][=Branch2][=N][C][C][NH1+1][Branch1][C][C]... |
<SMILES>
COc1ccc2nccc(NC(=O)OC3CC[NH+](CCc4ccc5oc(=O)[nH]c5c4)CC3)c2n1
<RANDOM_SMILES>
[NH+]1(CCC(OC(Nc2c3c(ccc(OC)n3)ncc2)=O)CC1)CCc1ccc2c(c1)[nH]c(o2)=O COc1ccc2c(c(NC(OC3CC[NH+](CC3)CCc3ccc4c([nH]c(=O)o4)c3)=O)ccn2)n1 C1C(CC[NH+](CCc2cc3c(cc2)oc(=O)[nH]3)C1)OC(=O)Nc1c2nc(OC)ccc2ncc1
<SELFIES>
[C][O][C][=C][C][=C]... |
<SMILES>
Cc1cc(-c2ccccc2)cc(C=NC2CCC(C)CC2)c1O
<SCAFFOLD>
[MASK]
<ANSWER>
C(=NC1CCCCC1)c1cccc(-c2ccccc2)c1
|
<SMILES>
Cc1nc(C[NH+](C)Cc2nnc(NN)s2)cs1
<BRICS>
[MASK]
<ANSWER>
[14*]c1csc(C)n1 [5*][NH+]([5*])C [14*]c1nnc(NN)s1 [4*]C[8*]
|
<SMILES>
CCOC(=O)C(CC#Cc1cn2n(C)c3nccnc3[n+]2c1)NC(=O)OC(C)(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
c1cn2[nH]c3nccnc3[n+]2c1
|
<CANONICAL>
CCOC(=O)c1coc2c(OC)c3cccc(C)c3cc12
<RANDOMIZED>
C(c1c2cc3c(c(OC)c2oc1)cccc3C)(OCC)=O
|
<SMILES>
CN(C1CCSC1)C1(C[NH3+])CSCCC1(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
C1CSCC(NC2CCSC2)C1
|
<SMILES>
Cc1csc(CC(=O)C2(C)CC2F)n1
<RANDOM_SMILES>
O=C(C1(CC1F)C)Cc1nc(cs1)C FC1CC1(C)C(=O)Cc1nc(C)cs1 s1c(CC(=O)C2(C)C(C2)F)nc(c1)C
<SELFIES>
[C][C][=C][S][C][Branch1][#C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][F][=N][Ring1][=N]
<BRICS>
[14*]c1nc(C)cs1 [15*]C1(C)CC1F [6*]C(=O)C[8*]
<SCAFFOLD... |
<CANONICAL>
CC1CCC[NH+](Cc2csc(NC(=O)c3ccc4nc(Cl)ccc4c3)n2)C1
<RANDOMIZED>
c1c2nc(Cl)ccc2cc(c1)C(Nc1nc(cs1)C[NH+]1CCCC(C)C1)=O
|
<SMILES>
Cc1cc(C(=O)NCc2ccc(F)cc2)ccc1NC(=O)CCNC(=O)C1CC[NH+](CC(=O)Nc2cc(C(=O)NCc3ccc(F)cc3)ccc2C)CC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c(C)c1 [5*][NH+]1CCC([15*])CC1 [16*]c1ccc(C)c([16*])c1 [16*]c1ccc(F)cc1 [5*]N[5*] [1*]C(=O)CC[4*] [4*]C[8*] [1*]C([6*])=O [1*]C(=O)C[4*]
|
<SMILES>
O=C(NC1CCCCC1)c1cn(Cc2ccccc2)c2cccc(F)c12
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1CCCCC1)c1cn(Cc2ccccc2)c2ccccc12
|
<SMILES>
CCCCSC(C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [14*]c1csc([14*])n1 [11*]S[11*] [16*]c1ccc(F)c(F)c1 [5*]N[5*] [4*]CCCC
|
<SMILES>
CC(C)Cc1nc2c(C[NH3+])ccnc2n1C
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc2c([16*])ccnc2n1C [8*]CC(C)C [8*]C[NH3+]
|
<SMILES>
NC(=O)CCc1ccc(CC2CCN(C(=O)CCc3ccccc3)CC2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [8*]C[8*] [1*]C(=O)CC[8*] [8*]CCC(N)=O [16*]c1ccccc1 [5*]N1CCC([15*])CC1
|
<SMILES>
Cc1cc(C)cc(Nc2nccc(-n3cc(C[NH+]4CCC(O)C4)c(C4CC4)c3)n2)c1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [5*][NH+]1CCC(O)C1 [16*]c1cc(C)cc(C)c1 [5*]N[5*] [4*]C[8*] [9*]n1cc([16*])c([16*])c1 [14*]c1ccnc([14*])n1
|
<CANONICAL>
CC(C)CC(=O)Oc1cn(Cc2ccc3c(c2)OCO3)c2nc(CC(C)C)n3c4ccccc4nc3c12
<RANDOMIZED>
c12ccccc2n2c(CC(C)C)nc3c(c2n1)c(cn3Cc1cc2c(cc1)OCO2)OC(CC(C)C)=O
|
<SMILES>
CCC(C)C(NC(=O)C(CO)NC(=O)C([NH3+])Cc1cnc[nH]1)C(=O)NC(CS)C(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C(C)CC [1*]C(=O)C([4*])CO [5*]N[5*] [14*]c1cnc[nH]1 [1*]C(=O)C([NH3+])C[8*] [4*]C(CS)C(=O)[O-]
|
<SMILES>
C[NH+](Cc1ccc(OCc2ccccn2)cc1)CC(O)c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]([5*])C [16*]c1ccc([16*])cc1 [3*]O[3*] [14*]c1ccccn1 [4*]CC([8*])O [4*]C[8*] [16*]c1ccccc1
|
<SMILES>
Cc1ccc2oc(=O)c(-c3ccc(Cl)cc3Cl)cc2c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(Cl)cc1Cl [16*]c1cc2cc(C)ccc2oc1=O
|
<SMILES>
CCOC(=O)C1=C(C(=O)OCC)C(O)c2c(ccc3ccccc23)O1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C1=C(C([1*])=O)C(O)c2c(ccc3ccccc23)O1 [3*]O[3*] [4*]CC
|
<SMILES>
CCOC(=O)C(C)N1C(=O)SC(=Cc2cc(C)n(-c3cc(C)ccn3)c2C)C1=O
<RANDOM_SMILES>
N1(C(C(SC1=O)=Cc1c(C)n(c(C)c1)-c1nccc(C)c1)=O)C(C(=O)OCC)C c1nc(cc(C)c1)-n1c(c(C=C2SC(N(C(C(OCC)=O)C)C2=O)=O)cc1C)C O=C(C(N1C(=O)C(=Cc2c(n(-c3cc(ccn3)C)c(C)c2)C)SC1=O)C)OCC
<SELFIES>
[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][... |
<SMILES>
CCOC(=O)c1cccc(NC(=O)Nc2cccc(F)c2)c1
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [4*]CC [3*]O[3*] [16*]c1cccc([16*])c1 [16*]c1cccc(F)c1 [5*]N[5*] [1*]C([1*])=O
|
<SMILES>
COc1nccc(OC2CCCN(S(=O)(=O)c3cccc(C(C)=O)c3)C2)n1
<RANDOM_SMILES>
CC(c1cc(S(=O)(=O)N2CCCC(C2)Oc2ccnc(OC)n2)ccc1)=O O(C1CN(CCC1)S(=O)(=O)c1cc(ccc1)C(C)=O)c1nc(OC)ncc1 C1C(Oc2ccnc(n2)OC)CN(CC1)S(c1cc(C(=O)C)ccc1)(=O)=O
<SELFIES>
[C][O][C][=N][C][=C][C][Branch2][Ring2][Ring2][O][C][C][C][C][N][Branch2][Ring1][#... |
<SMILES>
CN(C)c1ccccc1NC(=O)c1cccc(N)c1Cl
<RANDOM_SMILES>
c1ccc(c(c1)NC(=O)c1c(c(ccc1)N)Cl)N(C)C O=C(c1cccc(N)c1Cl)Nc1ccccc1N(C)C c1(C(Nc2ccccc2N(C)C)=O)cccc(N)c1Cl
<SELFIES>
[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][Cl]
<... |
<SMILES>
CC(C=CCCn1cc(CCO)nn1)C1(O)C(=O)N(Cc2cccc(N3CCCCC3=O)c2)c2ccc(N3CCCCC3=O)cc21
<RANDOM_SMILES>
N1(c2c(C(O)(C1=O)C(C)C=CCCn1nnc(c1)CCO)cc(cc2)N1C(=O)CCCC1)Cc1cc(ccc1)N1CCCCC1=O c1(CCO)nnn(CCC=CC(C2(O)C(=O)N(Cc3cccc(N4C(=O)CCCC4)c3)c3c2cc(cc3)N2CCCCC2=O)C)c1 c1c(N2C(CCCC2)=O)cccc1CN1C(=O)C(C(C=CCCn2nnc(CCO)c2)C)... |
<SMILES>
Cc1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n(C)n1
<RANDOM_SMILES>
c1c(ccc(C)c1S(=O)(N1CCOCC1)=O)NC(=O)c1cc(C)nn1C c1(c(ccc(c1)NC(=O)c1n(nc(c1)C)C)C)S(=O)(=O)N1CCOCC1 C1OCCN(S(=O)(c2c(C)ccc(NC(=O)c3n(nc(c3)C)C)c2)=O)C1
<SELFIES>
[C][C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C... |
<SMILES>
Cc1cccc(CNS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)c1
<RANDOM_SMILES>
c1ccc(C)cc1CNS(=O)(Cc1ccc(c(c1)Cl)Cl)=O S(Cc1cc(Cl)c(Cl)cc1)(=O)(NCc1cccc(c1)C)=O c1(Cl)cc(CS(=O)(=O)NCc2cc(C)ccc2)ccc1Cl
<SELFIES>
[C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C... |
<CANONICAL>
OCC[NH2+]CCc1ccc2c(c1)CCC2
<RANDOMIZED>
c1(CC[NH2+]CCO)cc2c(cc1)CCC2
|
<SMILES>
CCC(C)Nc1ccc2c(c1)C1(OC(=O)c3ccccc31)c1ccc(N(CC)CC)cc1O2
<RANDOM_SMILES>
O1C2(c3ccc(N(CC)CC)cc3Oc3ccc(cc23)NC(C)CC)c2c(C1=O)cccc2 O1c2c(C3(OC(=O)c4ccccc34)c3c1cc(N(CC)CC)cc3)cc(cc2)NC(CC)C c1c(N(CC)CC)ccc2c1Oc1c(cc(NC(C)CC)cc1)C12c2ccccc2C(O1)=O
<SELFIES>
[C][C][C][Branch1][C][C][N][C][=C][C][=C][C][=Branch... |
<CANONICAL>
Cc1cc(-c2nc3c(F)c(F)ccc3[nH]2)no1
<RANDOMIZED>
o1c(cc(-c2nc3c(ccc(c3F)F)[nH]2)n1)C
|
<SMILES>
CC(C)CC(NC(=O)OC(C)(C)C)C(=O)OC(=O)C(C)(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
CCc1nn(CCOCCOC)c(CC)c1C(C)[NH3+]
<RANDOM_SMILES>
CC([NH3+])c1c(CC)n(nc1CC)CCOCCOC CCc1c(C([NH3+])C)c(CC)n(CCOCCOC)n1 n1c(CC)c(c(n1CCOCCOC)CC)C(C)[NH3+]
<SELFIES>
[C][C][C][=N][N][Branch1][Branch2][C][C][O][C][C][O][C][C][Branch1][Ring1][C][C][=C][Ring1][=C][C][Branch1][C][C][NH3+1]
<BRICS>
[4*]CC[8*] [8*]C... |
<SMILES>
O=C(c1cc(O)c(O)c(O)c1)C1(O)OC(CO)C(O)C(O)(C(=O)c2cc(O)c(O)c(O)c2)C1(O)C(=O)c1cc(O)c(O)c(O)c1
<RANDOM_SMILES>
c1(C(=O)C2(O)OC(CO)C(C(C(=O)c3cc(c(O)c(c3)O)O)(C2(O)C(c2cc(c(O)c(c2)O)O)=O)O)O)cc(O)c(c(O)c1)O Oc1c(cc(cc1O)C(C1(O)OC(CO)C(O)C(C(c2cc(O)c(c(O)c2)O)=O)(O)C1(O)C(c1cc(c(O)c(c1)O)O)=O)=O)O OCC1C(O)C(C(c2... |
<SMILES>
CCCN(CC)C(N)=[NH+]CC
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
CSc1ccc(N(CCCCC2CCN(C(=O)OC(C)(C)C)CC2)S(=O)(=O)c2ccccc2N)cc1
<RANDOM_SMILES>
C(C1CCN(CC1)C(=O)OC(C)(C)C)CCCN(c1ccc(cc1)SC)S(=O)(c1c(cccc1)N)=O C1C(CCCCN(S(=O)(=O)c2c(cccc2)N)c2ccc(cc2)SC)CCN(C1)C(OC(C)(C)C)=O C1(CCN(C(=O)OC(C)(C)C)CC1)CCCCN(c1ccc(SC)cc1)S(c1c(N)cccc1)(=O)=O
<SELFIES>
[C][S][C][=C][C][=C][B... |
<SMILES>
CCc1ccc(OCC(=O)NNC(=O)c2cc(Br)ccc2OCCc2ccccc2)c(Br)c1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [3*]O[3*] [16*]c1ccc([16*])c(Br)c1 [16*]c1ccc(Br)cc1[16*] [16*]c1ccccc1 [8*]CC [4*]CC(=O)NNC([6*])=O
|
<CANONICAL>
O=C1CC(c2nc3ccccc3n2CCCCOc2ccc3ccccc3c2)CN1c1ccc(F)cc1
<RANDOMIZED>
c1cc(ccc1F)N1CC(c2n(c3c(n2)cccc3)CCCCOc2cc3c(cccc3)cc2)CC1=O
|
<SMILES>
CCC[NH+]1C2CCC(C(=O)C2)C1c1cccc(O)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CC2CCC1C(c1ccccc1)[NH2+]2
|
<SMILES>
OC1C2CC[NH+](CC2)C1C=Cc1ccc(Br)cc1
<RANDOM_SMILES>
C12CC[NH+](C(C=Cc3ccc(Br)cc3)C1O)CC2 C1CC2C(C([NH+]1CC2)C=Cc1ccc(Br)cc1)O OC1C2CC[NH+](CC2)C1C=Cc1ccc(cc1)Br
<SELFIES>
[O][C][C][C][C][NH1+1][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][Branch2][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Bra... |
<SMILES>
Cc1cc(C)c(S(=O)(=O)NCCNc2ccc(-n3cccn3)nn2)cc1C
<BRICS>
[MASK]
<ANSWER>
[9*]n1cccn1 [5*]N[5*] [4*]CC[4*] [12*]S(=O)(=O)c1cc(C)c(C)cc1C [14*]c1ccc([14*])nn1
|
<SMILES>
Clc1ccc(-c2n[nH]c3c2CN(c2nc4ccc(Cl)cc4s2)CC3)cc1
<RANDOM_SMILES>
C1CN(Cc2c(n[nH]c21)-c1ccc(Cl)cc1)c1nc2ccc(cc2s1)Cl c1(nc2ccc(Cl)cc2s1)N1Cc2c(n[nH]c2CC1)-c1ccc(Cl)cc1 n1[nH]c2CCN(Cc2c1-c1ccc(Cl)cc1)c1nc2c(s1)cc(cc2)Cl
<SELFIES>
[Cl][C][=C][C][=C][Branch2][Ring1][S][C][=N][NH1][C][=C][Ring1][Branch1][C][N][B... |
<CANONICAL>
Cc1ccc(-n2ncc(C(=O)N3CC[NH+](Cc4nnc5n4CCCCC5)CC3)c2C(F)(F)F)cc1
<RANDOMIZED>
n1c2CCCCCn2c(C[NH+]2CCN(C(=O)c3c(C(F)(F)F)n(nc3)-c3ccc(C)cc3)CC2)n1
|
<CANONICAL>
CC(C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
<RANDOMIZED>
c1(ccc(F)cc1)S(=O)(=O)N(c1ccccc1)CC(=O)N(C(C(=O)NC1CCCC1)C)Cc1cc(ccc1)Cl
|
<SMILES>
O=C(COC(=O)c1cccc2cccnc12)NC(=O)Nc1ccccc1
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [3*]O[3*] [16*]c1cccc2cccnc12 [5*]N[5*] [16*]c1ccccc1 [1*]C([1*])=O [1*]C(=O)C[4*]
|
<CANONICAL>
CN1CC[NH+](Cc2nc(C(N)=S)cs2)CC1
<RANDOMIZED>
s1c(C[NH+]2CCN(C)CC2)nc(c1)C(N)=S
|
<CANONICAL>
CCc1ncc(C(F)(F)F)cc1Cl
<RANDOMIZED>
CCc1ncc(cc1Cl)C(F)(F)F
|
<SMILES>
C[NH2+]Cc1ccc(Br)cc1SC(C)C(C)O
<BRICS>
[MASK]
<ANSWER>
[5*][NH2+]C [11*]S[11*] [4*]C(C)C(C)O [16*]c1ccc(Br)cc1[16*] [4*]C[8*]
|
<SMILES>
CNc1ccc(C=CC2=CC[NH+](CCSC(=O)c3ccccc3)C=C2)cc1
<BRICS>
[MASK]
<ANSWER>
[5*]NC [5*][NH+]1C=CC(C[7*])=CC1 [6*]C(=O)S[11*] [16*]c1ccc([16*])cc1 [4*]CC[4*] [16*]c1ccccc1 [7*]C[8*]
|
<CANONICAL>
Cc1ccc(C(C[NH3+])C(O)c2ccsc2)cc1
<RANDOMIZED>
s1cc(cc1)C(C(C[NH3+])c1ccc(cc1)C)O
|
<SMILES>
Cc1ccc2oc(=O)n(CCC(=O)NC3COCC3Cc3cc(C)no3)c2c1
<RANDOM_SMILES>
C(n1c(=O)oc2c1cc(cc2)C)CC(=O)NC1COCC1Cc1onc(C)c1 C(NC1COCC1Cc1onc(C)c1)(=O)CCn1c2cc(C)ccc2oc1=O Cc1cc2c(oc(=O)n2CCC(NC2C(COC2)Cc2onc(c2)C)=O)cc1
<SELFIES>
[C][C][=C][C][=C][O][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C... |
<SMILES>
CCN(CC)C(=O)c1coc(CCl)c1
<BRICS>
[MASK]
<ANSWER>
[4*]CC [8*]CCl [14*]c1cc([16*])co1 [5*]N([5*])[5*] [1*]C([6*])=O
|
<CANONICAL>
O=C1COc2ncc(C(=O)N3CCCC(C(=O)N4CCCC4)C3)cc2N1
<RANDOMIZED>
O=C1COc2c(N1)cc(cn2)C(N1CC(C(=O)N2CCCC2)CCC1)=O
|
<SMILES>
CCCCCCCCN=C(C)C(C)(C)Nc1cccc(C(C)C)c1C(C)C
<RANDOM_SMILES>
c1(c(cccc1NC(C)(C)C(C)=NCCCCCCCC)C(C)C)C(C)C CC(C)(C(C)=NCCCCCCCC)Nc1c(c(ccc1)C(C)C)C(C)C c1ccc(NC(C)(C(=NCCCCCCCC)C)C)c(C(C)C)c1C(C)C
<SELFIES>
[C][C][C][C][C][C][C][C][N][=C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][N][C][=C][C][=C][C][Bran... |
<SMILES>
CC[NH2+]Cc1nnc(-c2c(F)cccc2Cl)s1
<RANDOM_SMILES>
c1(-c2c(F)cccc2Cl)sc(nn1)C[NH2+]CC c1(c(-c2nnc(C[NH2+]CC)s2)c(ccc1)Cl)F s1c(nnc1C[NH2+]CC)-c1c(Cl)cccc1F
<SELFIES>
[C][C][NH2+1][C][C][=N][N][=C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][S][Ring1][=N]
<BRICS>
[4*]CC [14*]c1nnc([1... |
<SMILES>
COc1cccc2cc(-c3csc(NC(=O)CCCSc4ccc(F)cc4)n3)oc12
<BRICS>
[MASK]
<ANSWER>
[14*]c1csc([14*])n1 [11*]S[11*] [16*]c1ccc(F)cc1 [14*]c1cc2cccc([16*])c2o1 [5*]N[5*] [1*]C(=O)CCC[4*] [3*]OC
|
<SMILES>
CC(CO)c1coc2ccc(Br)cc12
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2occc2c1
|
<SMILES>
CC(CC(=O)Nc1cc2c(cc1F)CCC(=O)N2)C1CCC[NH2+]C1
<RANDOM_SMILES>
c1(F)c(cc2NC(=O)CCc2c1)NC(=O)CC(C1CCC[NH2+]C1)C C1C[NH2+]CC(C(CC(Nc2c(F)cc3CCC(=O)Nc3c2)=O)C)C1 N(C(CC(C)C1CCC[NH2+]C1)=O)c1c(F)cc2CCC(Nc2c1)=O
<SELFIES>
[C][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][... |
<SMILES>
CCCCCC(CC)[NH2+]CCOc1ccc(-n2ccnc2)cc1
<RANDOM_SMILES>
C([NH2+]CCOc1ccc(-n2cncc2)cc1)(CC)CCCCC c1n(-c2ccc(cc2)OCC[NH2+]C(CCCCC)CC)ccn1 c1c(OCC[NH2+]C(CC)CCCCC)ccc(-n2ccnc2)c1
<SELFIES>
[C][C][C][C][C][C][Branch1][Ring1][C][C][NH2+1][C][C][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C]... |
<SMILES>
O=C1NC(=O)C2(CCCN(C(=O)CCc3cccc(C(F)(F)F)c3)C2)N1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1NC(=O)C2(CCCN(C(=O)CCc3ccccc3)C2)N1
|
<SMILES>
C[NH+]=C(NCCn1cccn1)N1CCN(C(=O)Cc2cccc(Cl)c2)CC1
<BRICS>
[MASK]
<ANSWER>
[9*]n1cccn1 [4*]CC[8*] [1*]C(=O)C[8*] [5*]NC(=[NH+]C)N1CCN([5*])CC1 [16*]c1cccc(Cl)c1
|
<SMILES>
O=C(CCc1ncc(-c2ccccc2Cl)o1)NC1CCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCc1ncc(-c2ccccc2)o1)NC1CCCC1
|
<SMILES>
O=C(CSc1nnc2ccc(-c3ccc(Br)cc3)nn12)NC1CCCC1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccc2nnc([14*])n2n1 [15*]C1CCCC1 [11*]S[11*] [16*]c1ccc(Br)cc1 [5*]N[5*] [1*]C(=O)C[4*]
|
<SMILES>
O=C(C=Cc1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)NCCc1ccc(O)c(O)c1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [1*]C(=O)C[7*] [16*]c1ccc(O)c(O)c1 [5*]N[5*] [7*]C[8*] [14*]c1cc2c([16*])ccc(O)c2o1
|
<CANONICAL>
CCCc1[nH+]ccn1CC([NH3+])c1cc(OC)ccc1OC
<RANDOMIZED>
c1cc(cc(c1OC)C(Cn1cc[nH+]c1CCC)[NH3+])OC
|
<CANONICAL>
CCNC(=[NH+]CCOc1cccnc1)N1CC[NH+](CC(=O)N2CC(C)CC(C)C2)CC1
<RANDOMIZED>
[NH+](CCOc1cnccc1)=C(N1CC[NH+](CC(N2CC(CC(C)C2)C)=O)CC1)NCC
|
<SMILES>
COc1ccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1Cc1ccccc1
<RANDOM_SMILES>
Cc1ccc(cc1)N1C(CC(C1)C(=O)Nc1ccc(c(Cc2ccccc2)c1)OC)=O c1(ccc(N2CC(CC2=O)C(Nc2ccc(OC)c(Cc3ccccc3)c2)=O)cc1)C C(c1cc(ccc1OC)NC(=O)C1CN(c2ccc(C)cc2)C(C1)=O)c1ccccc1
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C... |
<SMILES>
CCNC(=[NH+]CCc1nnc2ccccn12)N(C)Cc1nc2c(s1)CCCC2
<SCAFFOLD>
[MASK]
<ANSWER>
C(NCc1nc2c(s1)CCCC2)=[NH+]CCc1nnc2ccccn12
|
<CANONICAL>
Cc1cc(-c2cc(S(=O)(=O)N(CCO)Cc3nccs3)c(C)s2)n[nH]1
<RANDOMIZED>
c1c(c(sc1-c1n[nH]c(c1)C)C)S(=O)(N(Cc1sccn1)CCO)=O
|
<SMILES>
CC(C)(C)NC(=O)OCCn1ccc2ncnc(Oc3ccc(N)c(Cl)c3)c21
<BRICS>
[MASK]
<ANSWER>
[9*]n1ccc2ncnc([14*])c21 [4*]CC[8*] [3*]O[3*] [5*]N[5*] [16*]c1ccc(N)c(Cl)c1 [1*]C([1*])=O [4*]C(C)(C)C
|
<CANONICAL>
CCCC(=O)Sc1cc2c3cc(SC(=O)CCC)c(SC(=O)CCC)cc3c3cc(SC(=O)CCC)c(SC(=O)CCC)cc3c2cc1SC(=O)CCC
<RANDOMIZED>
C(=O)(Sc1c(cc2c3cc(c(cc3c3cc(c(SC(CCC)=O)cc3c2c1)SC(=O)CCC)SC(CCC)=O)SC(=O)CCC)SC(=O)CCC)CCC
|
<SMILES>
COc1ccc(COC2CN(S(=O)(=O)c3ccccc3)C2)cc1F
<RANDOM_SMILES>
c1c(S(=O)(=O)N2CC(C2)OCc2ccc(c(c2)F)OC)cccc1 C(c1cc(c(OC)cc1)F)OC1CN(C1)S(=O)(=O)c1ccccc1 C1(CN(C1)S(c1ccccc1)(=O)=O)OCc1cc(c(OC)cc1)F
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C]... |
<SMILES>
CCOC(=O)C(C)Nc1cc(C(F)(F)F)ncc1[N+](=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [4*]CC [3*]O[3*] [14*]c1cc([16*])c([N+](=O)[O-])cn1 [5*]N[5*] [8*]C(F)(F)F
|
<SMILES>
O=C(Cn1c(=O)cnc2ccccc21)N1CCCC(n2cccn2)C1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C[8*] [9*]n1c(=O)cnc2ccccc21 [5*]N1CCCC([15*])C1 [9*]n1cccn1
|
<SMILES>
COCC(C)NC(=S)NC1CCC(OC)C1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCCC1
|
<CANONICAL>
COCCN(Cc1cccnc1)S(=O)(=O)c1cc(OC)c(OC)cc1Br
<RANDOMIZED>
O=S(N(CCOC)Cc1cnccc1)(=O)c1c(cc(OC)c(OC)c1)Br
|
<SMILES>
CCc1cc2c(c(C(O)c3ccccc3)c1)NC(=O)CC2
<BRICS>
[MASK]
<ANSWER>
[8*]CC [16*]c1ccccc1 [8*]C([8*])O [16*]c1cc([16*])c2c(c1)CCC(=O)N2
|
<SMILES>
Cc1cc(F)c(COc2nsc(NC(N)=O)c2C(=O)[O-])c(F)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1c(F)cc(C)cc1F [3*]O[3*] [5*]N[5*] [4*]C[8*] [6*]C(=O)[O-] [14*]c1nsc([14*])c1[16*] [1*]C(N)=O
|
<SMILES>
CCc1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(N=[N+]([O-])c3ccc(N4CCc5c(C)nn(-c6ccc(C)cc6)c5C4=O)cc3)cc1)C2=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1c2c(cnn2-c2ccccc2)CCN1c1ccc(N=[NH+]c2ccc(N3CCc4cnn(-c5ccccc5)c4C3=O)cc2)cc1
|
<SMILES>
CCCC(CCC)Oc1ccc(C2=C(Br)CCCc3ccc(OC)cc32)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
C1=C(c2ccccc2)c2ccccc2CCC1
|
<SMILES>
CN(C)C(=O)c1cccnc1-c1ccc2ncccc2c1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ncccc1[16*] [1*]C([6*])=O [5*]N(C)C [16*]c1ccc2ncccc2c1
|
<CANONICAL>
NC(=O)c1ccc(NC(=O)c2cccnc2OCc2ccccc2F)cc1F
<RANDOMIZED>
c1c(NC(=O)c2c(nccc2)OCc2ccccc2F)ccc(C(=O)N)c1F
|
<CANONICAL>
Cc1cc(F)c(C(=O)Nc2nc3ccc(O)cc3s2)c(Cl)c1O
<RANDOMIZED>
c1(sc2cc(O)ccc2n1)NC(=O)c1c(c(c(C)cc1F)O)Cl
|
<SMILES>
C=C(CCCCOC(=O)C(=C)C)OC1CCCCO1
<RANDOM_SMILES>
C(CCCOC(C(=C)C)=O)C(OC1OCCCC1)=C O1C(CCCC1)OC(CCCCOC(C(C)=C)=O)=C C(=C)(CCCCOC(=O)C(C)=C)OC1CCCCO1
<SELFIES>
[C][=C][Branch1][#C][C][C][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C][O][C][C][C][C][C][O][Ring1][=Branch1]
<BRICS>
[3*]OC(=C)CCCC[4*] [13*]C1... |
<SMILES>
CCc1ncnc(NCC(C)(O)c2cccc(Cl)c2)c1F
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CCNc2ccncn2)cc1
|
<SMILES>
N#CC12CCC3C(CCC4(CNCC(F)(F)F)CCCCC34)C1CCC1CC(=O)CC(=O)C12
<BRICS>
[MASK]
<ANSWER>
[4*]CC(F)(F)F [5*]N[5*] [4*]C[8*] [15*]C12CCCCC1C1CCC3(C#N)C(CCC4CC(=O)CC(=O)C43)C1CC2
|
<CANONICAL>
COc1cccc(C(=O)N2CCC(Oc3ccc(C[NH+](C)Cc4ccc5ncccc5c4)cc3)CC2)c1OC
<RANDOMIZED>
C1(Oc2ccc(cc2)C[NH+](C)Cc2ccc3ncccc3c2)CCN(C(c2cccc(c2OC)OC)=O)CC1
|
<SMILES>
Cc1cc(OC(F)(F)F)ccc1S(=O)(=O)N1CCN2C(=O)c3c(ccnc3C)C2(C)C1
<RANDOM_SMILES>
c1cnc(c2c1C1(C)CN(CCN1C2=O)S(=O)(=O)c1c(cc(cc1)OC(F)(F)F)C)C c1(C)c2C(N3CCN(S(=O)(c4ccc(cc4C)OC(F)(F)F)=O)CC3(C)c2ccn1)=O S(c1c(cc(cc1)OC(F)(F)F)C)(=O)(N1CC2(N(CC1)C(c1c(C)nccc21)=O)C)=O
<SELFIES>
[C][C][=C][C][Branch1][#Branch2][O][... |
<CANONICAL>
COc1cc(C(C#N)=Cc2cc3ccccc3s2)cc(OC)c1OC
<RANDOMIZED>
COc1cc(C(C#N)=Cc2cc3ccccc3s2)cc(OC)c1OC
|
<SMILES>
Cc1ccccc1Cn1c(N)nc2cccnc21
<RANDOM_SMILES>
c12cccnc1n(c(N)n2)Cc1c(cccc1)C c1c2nc(n(c2ncc1)Cc1c(cccc1)C)N c1(N)nc2cccnc2n1Cc1c(cccc1)C
<SELFIES>
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][C][N][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2]
<BRICS>
[16*]c1ccccc1C [9*]n1c(N)nc2cc... |
<SMILES>
COc1cc(C(=O)OCC2CCN(CC(F)(F)F)CC2)cc(OC)c1C
<RANDOM_SMILES>
c1(cc(C(=O)OCC2CCN(CC(F)(F)F)CC2)cc(OC)c1C)OC C(N1CCC(COC(c2cc(c(C)c(OC)c2)OC)=O)CC1)C(F)(F)F FC(CN1CCC(COC(=O)c2cc(c(C)c(c2)OC)OC)CC1)(F)F
<SELFIES>
[C][O][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][C][C][N][Branch1][#Branch2... |
<SMILES>
COc1ccc(NC(=O)c2ccc(OC(F)F)cc2)cc1
<RANDOM_SMILES>
c1c(ccc(c1)NC(=O)c1ccc(cc1)OC(F)F)OC c1cc(ccc1C(Nc1ccc(cc1)OC)=O)OC(F)F N(c1ccc(cc1)OC)C(c1ccc(OC(F)F)cc1)=O
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring... |
<SMILES>
C=CS(=O)(=O)c1cc(OC)ccc1[N+](=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<CANONICAL>
CC[NH2+]CC(CC)Oc1cccc2cccnc12
<RANDOMIZED>
[NH2+](CC)CC(CC)Oc1c2ncccc2ccc1
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.