text stringlengths 37 3.91k |
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<SMILES>
COc1cc(C)c(CSCC2(CC(=O)[O-])CC2)cc1OC
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CSCC2CC2)cc1
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<SMILES>
[NH3+]C(CO)c1cc2ncccn2n1
<BRICS>
[MASK]
<ANSWER>
[8*]C([NH3+])CO [14*]c1cc2ncccn2n1
|
<SMILES>
CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cc(Cl)ccc1OC
<RANDOM_SMILES>
n1nc(oc1CN(C(c1c(OC)ccc(Cl)c1)=O)CCC)-c1ccccc1Cl c1(c(C(=O)N(CCC)Cc2nnc(-c3c(Cl)cccc3)o2)cc(Cl)cc1)OC c1(ccc(c(c1)C(=O)N(CCC)Cc1nnc(o1)-c1c(cccc1)Cl)OC)Cl
<SELFIES>
[C][C][C][N][Branch2][Ring1][Ring2][C][C][=N][N][=C][Branch1][#Branch2][C][=C][C... |
<SMILES>
CSCCC[NH2+]CC1CCCCC1O
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCCC1O [11*]SC [4*]CCC[4*] [4*]C[8*] [5*][NH2+][5*]
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<CANONICAL>
Cc1cccc(C)c1NC(=O)c1ccc(C(C)[NH3+])o1
<RANDOMIZED>
O=C(Nc1c(C)cccc1C)c1oc(cc1)C([NH3+])C
|
<SMILES>
N=C(N)N(CCCC(NC(=O)C(Cc1ccccc1)NC(=O)CCc1ccc(O)cc1)C(=O)[O-])[N+](=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[4*]C(CCCN(C(=N)N)[N+](=O)[O-])C(=O)[O-] [16*]c1ccc(O)cc1 [5*]N[5*] [1*]C(=O)CC[8*] [16*]c1ccccc1 [1*]C(=O)C([4*])C[8*]
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<SMILES>
C[NH2+]C(C)C(=O)NC(C(=O)N1CC(c2cc3c(C(N)=O)cccc3n2C(N)=O)CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C
<RANDOM_SMILES>
O=C(C1N(C(C(C(C)(C)C)NC(C([NH2+]C)C)=O)=O)CC(c2cc3c(n2C(=O)N)cccc3C(N)=O)C1)NC1CCCc2ccccc12 c12cc(n(c2cccc1C(=O)N)C(N)=O)C1CN(C(=O)C(C(C)(C)C)NC(=O)C(C)[NH2+]C)C(C1)C(=O)NC1CCCc2c1cccc2 c1ccc(C(=O)N)c2c1... |
<SMILES>
CC(C)=CC1C(C(=O)NCc2ccc(Cl)cn2)C1(C)C
<RANDOM_SMILES>
Clc1cnc(CNC(=O)C2C(C2C=C(C)C)(C)C)cc1 N(C(C1C(C1C=C(C)C)(C)C)=O)Cc1ccc(cn1)Cl CC(=CC1C(C1C(=O)NCc1ccc(Cl)cn1)(C)C)C
<SELFIES>
[C][C][Branch1][C][C][=C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch... |
<CANONICAL>
CCCCCCOC(=O)C([NH3+])C1CCCCC1
<RANDOMIZED>
CCCCCCOC(=O)C(C1CCCCC1)[NH3+]
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<CANONICAL>
CCCCC1CCC(C(=O)N(CC)CCCBr)CC1
<RANDOMIZED>
C1C(CCC(C1)CCCC)C(=O)N(CCCBr)CC
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<CANONICAL>
Cc1cccc(OCCNC(=O)C[NH+]2CCC(O)C2)c1
<RANDOMIZED>
C1(C[NH+](CC1)CC(NCCOc1cccc(C)c1)=O)O
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<SMILES>
CC[NH+](CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1
<RANDOM_SMILES>
c1c2c(cc(CN(CC[NH+](CC)CC)C(Nc3ccc(Cl)cc3)=O)c([nH]2)=O)c(C)cc1C Cc1cc(cc2c1cc(c([nH]2)=O)CN(C(Nc1ccc(cc1)Cl)=O)CC[NH+](CC)CC)C c12cc(C)cc(c1cc(CN(CC[NH+](CC)CC)C(Nc1ccc(cc1)Cl)=O)c(=O)[nH]2)C
<SELFIES>
[C][C][NH1+1][Branch1][Ring1... |
<SMILES>
COc1cccc(C(=O)C2CCOC3(CCOC3)C2)c1N
<RANDOM_SMILES>
C12(OCCC(C1)C(c1c(c(OC)ccc1)N)=O)COCC2 c1cc(c(N)c(C(C2CC3(OCC2)COCC3)=O)c1)OC c1(c(N)c(C(C2CCOC3(C2)COCC3)=O)ccc1)OC
<SELFIES>
[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][O][C][Branch1][#Branch1][C][C][O][C][Ring1][Branch1]... |
<SMILES>
Cc1cccc(-c2nc(-c3ccccc3Cl)sc2-c2ccnc(N)c2)c1
<RANDOM_SMILES>
n1c(-c2cccc(c2)C)c(-c2ccnc(c2)N)sc1-c1ccccc1Cl c1c(nccc1-c1sc(nc1-c1cccc(C)c1)-c1ccccc1Cl)N c1(C)cc(-c2c(-c3cc(ncc3)N)sc(-c3c(cccc3)Cl)n2)ccc1
<SELFIES>
[C][C][=C][C][=C][C][Branch2][Ring1][=C][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Rin... |
<SMILES>
COc1cccc(CC(=O)CCC(C)[NH3+])c1
<RANDOM_SMILES>
c1(OC)cccc(c1)CC(=O)CCC(C)[NH3+] c1(OC)cccc(CC(=O)CCC([NH3+])C)c1 C(C(C)[NH3+])CC(=O)Cc1cccc(OC)c1
<SELFIES>
[C][O][C][=C][C][=C][C][Branch1][=N][C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][NH3+1][=C][Ring1][=C]
<BRICS>
[16*]c1cccc([16*])c1 [3*]OC [8*]CC(=O... |
<SMILES>
OB(O)c1ccc(OC(F)F)cc1F
<RANDOM_SMILES>
c1(cc(OC(F)F)ccc1B(O)O)F c1c(B(O)O)c(F)cc(OC(F)F)c1 c1(OC(F)F)ccc(B(O)O)c(c1)F
<SELFIES>
[O][B][Branch1][C][O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][F]
<BRICS>
[16*]c1ccc(B(O)O)c(F)c1 [3*]OC(F)F
<SCAFFOLD>
c1ccccc1
<TAGS>
a... |
<SMILES>
O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(c2cc(-c3ccccc3)ncn2)CC1
<RANDOM_SMILES>
C(NC1CC[NH+](Cc2ccccc2)CC1)(C1CCN(CC1)c1cc(-c2ccccc2)ncn1)=O C([NH+]1CCC(NC(=O)C2CCN(c3cc(-c4ccccc4)ncn3)CC2)CC1)c1ccccc1 C1CN(CCC1C(=O)NC1CC[NH+](CC1)Cc1ccccc1)c1cc(ncn1)-c1ccccc1
<SELFIES>
[O][=C][Branch2][Ring1][Branch1][N][C][C][... |
<CANONICAL>
C[NH2+]CC(C)(C)Nc1ccc(OC)c(OC)c1
<RANDOMIZED>
c1c(NC(C)(C)C[NH2+]C)ccc(OC)c1OC
|
<SMILES>
CC(C)O[Si](OC(C)C)C(C)CI
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
CCCN(CCC)C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccccc1)n1ccc2ccccc21
|
<SMILES>
COc1ccc(C)cc1CC(=O)N(C)CC(=O)Nc1cc(C)ccc1C
<RANDOM_SMILES>
c1(cc(NC(=O)CN(C(Cc2c(OC)ccc(c2)C)=O)C)c(cc1)C)C CN(C(=O)Cc1cc(C)ccc1OC)CC(Nc1cc(ccc1C)C)=O N(C)(C(=O)Cc1cc(C)ccc1OC)CC(Nc1c(C)ccc(C)c1)=O
<SELFIES>
[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C]... |
<SMILES>
COc1cc(NC(C)c2ccc(Cl)cc2Cl)nc(N)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CNc2ccncn2)cc1
|
<CANONICAL>
COc1nc2ccc(C)cc2cc1C[NH+]1CCC2(CCCNC2=O)CC1
<RANDOMIZED>
C12(CC[NH+](CC1)Cc1c(nc3c(cc(cc3)C)c1)OC)CCCNC2=O
|
<CANONICAL>
CN(C)CCN(C)C(C[NH3+])c1ccccc1Br
<RANDOMIZED>
c1cccc(C(N(CCN(C)C)C)C[NH3+])c1Br
|
<CANONICAL>
CCN(C(=O)c1cccc(Cl)c1)C(C)(C)C(=O)[O-]
<RANDOMIZED>
C(=O)(N(CC)C(C([O-])=O)(C)C)c1cccc(Cl)c1
|
<CANONICAL>
CCn1cc(CON)c2cccc(O)c21
<RANDOMIZED>
n1(CC)cc(c2cccc(O)c21)CON
|
<SMILES>
CCCCCO[Si](OCCCCC)(OCCCCC)C(CC)NC(N)=O
<RANDOM_SMILES>
C(O[Si](C(CC)NC(N)=O)(OCCCCC)OCCCCC)CCCC C(CCCO[Si](OCCCCC)(OCCCCC)C(NC(=O)N)CC)C N(C(CC)[Si](OCCCCC)(OCCCCC)OCCCCC)C(N)=O
<SELFIES>
[C][C][C][C][C][O][Si][Branch1][#Branch1][O][C][C][C][C][C][Branch1][#Branch1][O][C][C][C][C][C][C][Branch1][Ring1][C][C... |
<SMILES>
CCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2Br)cc1Br
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [5*]NC(=S)N[5*] [16*]c1ccc([16*])c(Br)c1 [16*]c1ccccc1Br [1*]C([6*])=O [4*]CCCC
|
<SMILES>
CCC(C#N)c1ccnc2ccccc12
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2ncccc2c1
|
<CANONICAL>
C[NH+]=C(NCCNC(=O)OC(C)(C)C)N1CCN(c2ncccn2)CC1
<RANDOMIZED>
C1N(CCN(C(=[NH+]C)NCCNC(=O)OC(C)(C)C)C1)c1ncccn1
|
<SMILES>
Cc1cccc(C(N)=S)c1NC1CCCC(C)C1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCC(C)C1 [16*]c1c(C)cccc1C(N)=S [5*]N[5*]
|
<SMILES>
CCCN1C(N)=[NH+]CC1(C)c1ccc(OCC)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
C1=[NH+]CC(c2ccccc2)N1
|
<CANONICAL>
OC(Cn1nccc1-c1ccncc1)c1ccc(Cl)cc1
<RANDOMIZED>
c1cc(C(Cn2nccc2-c2ccncc2)O)ccc1Cl
|
<SMILES>
CCNc1nc(C)cc(NCC(C(C)C)C(C)C)n1
<BRICS>
[MASK]
<ANSWER>
[4*]CC(C(C)C)C(C)C [4*]CC [5*]N[5*] [14*]c1cc(C)nc([14*])n1
|
<SMILES>
CCCC(O)C(C)(C)C#CCC1CCCC1C
<RANDOM_SMILES>
C1(C)CCCC1CC#CC(C)(C(O)CCC)C CC1CCCC1CC#CC(C)(C(CCC)O)C C(C(C(C)(C)C#CCC1CCCC1C)O)CC
<SELFIES>
[C][C][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][#C][C][C][C][C][C][C][Ring1][Branch1][C]
<BRICS>
[8*]CC#CC(C)(C)C(O)CCC [15*]C1CCCC1C
<SCAFFOLD>
C1CCCC1... |
<CANONICAL>
[NH3+]C1(CNC(=O)N2CC(F)CC2CO)C2CC3CC(C2)CC1C3
<RANDOMIZED>
FC1CC(CO)N(C(=O)NCC2([NH3+])C3CC4CC(C3)CC2C4)C1
|
<SMILES>
CC1(CN2CCC(Cc3ccccc3)CC2)CCCC[NH2+]1
<RANDOM_SMILES>
c1ccccc1CC1CCN(CC1)CC1(C)CCCC[NH2+]1 C1(CCCC[NH2+]1)(CN1CCC(Cc2ccccc2)CC1)C N1(CC2([NH2+]CCCC2)C)CCC(CC1)Cc1ccccc1
<SELFIES>
[C][C][Branch2][Ring1][Branch1][C][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][C][... |
<SMILES>
Cc1cc(C(=O)N(Cc2cccc3c2OCO3)C(C)C)nn1C
<RANDOM_SMILES>
O1COc2cccc(CN(C(C)C)C(c3nn(C)c(C)c3)=O)c12 CC(N(Cc1cccc2c1OCO2)C(=O)c1nn(C)c(c1)C)C n1c(cc(C)n1C)C(=O)N(Cc1c2c(ccc1)OCO2)C(C)C
<SELFIES>
[C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][... |
<SMILES>
CCc1sc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1C
<RANDOM_SMILES>
N(C(c1cc(c(CC)s1)C)=O)c1cc2C(N(C(=O)c2cc1)C)=O N(c1ccc2c(c1)C(N(C)C2=O)=O)C(=O)c1cc(c(s1)CC)C C(=O)(Nc1cc2c(C(N(C2=O)C)=O)cc1)c1sc(c(C)c1)CC
<SELFIES>
[C][C][C][S][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ri... |
<SMILES>
CCc1ccc(C(C)NC(=O)OCC2CCCCC2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [3*]O[3*] [15*]C1CCCCC1 [5*]N[5*] [4*]C[8*] [8*]CC [4*]C([8*])C [1*]C([1*])=O
|
<CANONICAL>
CC(=O)Nc1ccc(SCC2CC(c3ccc(CO)cc3)OC(c3ccc(CNC(=O)NCc4ccccc4)cc3)O2)cc1
<RANDOMIZED>
c1c(cccc1)CNC(=O)NCc1ccc(C2OC(CSc3ccc(NC(C)=O)cc3)CC(c3ccc(CO)cc3)O2)cc1
|
<SMILES>
Nc1ccc(F)c(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1
<RANDOM_SMILES>
c1(cncnc1)Oc1cc(NC(c2c(ccc(c2)N)F)=O)cc(F)c1 c1(N)cc(c(F)cc1)C(Nc1cc(Oc2cncnc2)cc(c1)F)=O c1(NC(=O)c2cc(N)ccc2F)cc(F)cc(Oc2cncnc2)c1
<SELFIES>
[N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C]... |
<SMILES>
CN(CC[NH+]1CCCCC1)C(=O)c1ccc(CN2CC[NH+](CC(=O)N3CCCC3)CC2)cc1
<RANDOM_SMILES>
C(c1ccc(cc1)C(=O)N(C)CC[NH+]1CCCCC1)N1CC[NH+](CC1)CC(N1CCCC1)=O C1C[NH+](CCN1Cc1ccc(C(N(CC[NH+]2CCCCC2)C)=O)cc1)CC(N1CCCC1)=O c1c(C(N(CC[NH+]2CCCCC2)C)=O)ccc(CN2CC[NH+](CC(N3CCCC3)=O)CC2)c1
<SELFIES>
[C][N][Branch1][O][C][C][NH1+1... |
<CANONICAL>
CCC(NC(=O)OC(C)(C)C(C)c1cccs1)c1ccc2c(c1)NC([NH3+])=C(C)O2
<RANDOMIZED>
c1(sccc1)C(C(C)(OC(=O)NC(c1ccc2OC(C)=C(Nc2c1)[NH3+])CC)C)C
|
<SMILES>
COc1ccc(C)cc1CCCC[NH2+]C1CC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [4*]CCCC[8*] [16*]c1ccc(C)cc1[16*] [5*][NH2+][5*] [3*]OC
|
<CANONICAL>
CC[NH+](CC)CCNC(=S)NCCc1ccccc1Cl
<RANDOMIZED>
S=C(NCCc1c(Cl)cccc1)NCC[NH+](CC)CC
|
<SMILES>
NC(Nc1cc(F)ccc1F)=[NH+]Cc1cnc(C2CC2)o1
<BRICS>
[MASK]
<ANSWER>
[14*]c1cnc([14*])o1 [5*]NC(N)=[NH+]C[8*] [15*]C1CC1 [16*]c1cc(F)ccc1F
|
<SMILES>
CCC(CNC(=O)Nc1cccc(Cl)c1F)c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCc1ccccc1)Nc1ccccc1
|
<SMILES>
CCc1nc(-c2ccc(Cl)cc2Cl)nc(N)c1Br
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2ncccn2)cc1
|
<SMILES>
CCCOc1ccc(N2C(=O)C(Nc3ccc4ccccc4c3)=C(Sc3nc(C)cc(C)c3C#N)C2=O)cc1
<RANDOM_SMILES>
C(C)COc1ccc(cc1)N1C(=O)C(=C(C1=O)Sc1c(C#N)c(cc(n1)C)C)Nc1ccc2ccccc2c1 S(C1C(N(c2ccc(OCCC)cc2)C(C=1Nc1ccc2ccccc2c1)=O)=O)c1c(c(cc(n1)C)C)C#N c1cc(OCCC)ccc1N1C(C(=C(C1=O)Sc1c(C#N)c(cc(n1)C)C)Nc1ccc2ccccc2c1)=O
<SELFIES>
[C][C][C... |
<CANONICAL>
Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1N1CCCC1=O
<RANDOMIZED>
c1c(ccc(c1)S(N1CCCC1)(=O)=O)NS(=O)(=O)c1cc(C)c(N2CCCC2=O)cc1
|
<SMILES>
Cc1ccc(N(CC(=O)Nc2ccc3ccccc3c2)S(C)(=O)=O)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CNc1ccccc1)Nc1ccc2ccccc2c1
|
<SMILES>
C[NH2+]Cc1ccc(N(C)C(C)C2CC2)c(Br)c1
<RANDOM_SMILES>
C[NH2+]Cc1cc(Br)c(N(C(C)C2CC2)C)cc1 c1(ccc(cc1Br)C[NH2+]C)N(C)C(C1CC1)C c1(Br)cc(C[NH2+]C)ccc1N(C)C(C)C1CC1
<SELFIES>
[C][NH2+1][C][C][=C][C][=C][Branch1][=C][N][Branch1][C][C][C][Branch1][C][C][C][C][C][Ring1][Ring1][C][Branch1][C][Br][=C][Ring1][=C]
<BR... |
<CANONICAL>
Cc1c(Cl)ccc2[nH]c(C(=O)Nc3ccc(Oc4cccnc4)cc3)nc12
<RANDOMIZED>
n1c2c(ccc(c2C)Cl)[nH]c1C(=O)Nc1ccc(Oc2cccnc2)cc1
|
<SMILES>
O=C(c1n[nH]c2ccccc12)N1CCCCC1c1nc(CO)co1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1n[nH]c2ccccc12)N1CCCCC1c1ncco1
|
<CANONICAL>
Nc1cc(F)cc(F)c1NC(=O)c1ccc(Cl)s1
<RANDOMIZED>
c1c(C(=O)Nc2c(cc(cc2N)F)F)sc(c1)Cl
|
<CANONICAL>
[NH3+]CC(c1cccs1)C(O)C1CCCCCCC1
<RANDOMIZED>
[NH3+]CC(c1cccs1)C(O)C1CCCCCCC1
|
<CANONICAL>
O=C(c1ccnc(NCCc2ccc(Cl)cc2)c1)N1CCc2ccccc2C1
<RANDOMIZED>
c1c(Cl)ccc(c1)CCNc1cc(C(=O)N2CCc3c(C2)cccc3)ccn1
|
<SMILES>
O=C(Nc1cccc(C(=O)c2ccc3ncc(-c4cccnc4)nc3c2)c1)c1ccc(S(=O)(=O)C(F)(F)F)c(Cl)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1cccc(C(=O)c2ccc3ncc(-c4cccnc4)nc3c2)c1)c1ccccc1
|
<SMILES>
O=C(NCC1(F)CC[NH2+]CC1)C(F)(F)F
<SCAFFOLD>
[MASK]
<ANSWER>
C1CC[NH2+]CC1
|
<CANONICAL>
O=C([O-])Cc1nc(-c2ccc(F)cc2)oc1-c1cccc(F)c1
<RANDOMIZED>
c1cc(-c2oc(nc2CC([O-])=O)-c2ccc(cc2)F)cc(F)c1
|
<SMILES>
Cc1ncc(C(=O)OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)s1
<BRICS>
[MASK]
<ANSWER>
[14*]c1csc([14*])n1 [16*]c1ccc([16*])cc1 [3*]O[3*] [8*]C(F)(F)F [4*]C[8*] [1*]C([6*])=O [14*]c1cnc(C)s1
|
<CANONICAL>
CCSCCCSc1ccc(N)c(Cl)c1
<RANDOMIZED>
c1cc(N)c(cc1SCCCSCC)Cl
|
<CANONICAL>
CC(C)Oc1cccc2c1nc(C(C)Cl)n2C1CCOC1
<RANDOMIZED>
c1ccc2c(c1OC(C)C)nc(C(Cl)C)n2C1CCOC1
|
<SMILES>
CC(C)(C)c1cc(C(c2cccc(C(F)(F)F)c2)[Si](C)(C)c2ccccc2)cc(C(C)(C)C)c1O
<RANDOM_SMILES>
c1(C(F)(F)F)cc(ccc1)C(c1cc(c(O)c(C(C)(C)C)c1)C(C)(C)C)[Si](C)(C)c1ccccc1 CC(C)(C)c1c(O)c(C(C)(C)C)cc(C(c2cc(ccc2)C(F)(F)F)[Si](C)(C)c2ccccc2)c1 C(C)(C)(c1cc(cc(c1O)C(C)(C)C)C(c1cc(C(F)(F)F)ccc1)[Si](c1ccccc1)(C)C)C
<SELFIES... |
<SMILES>
CN(CCSC1=Cc2cc(O)ccc2Oc2ccc(F)cc21)C(=O)Oc1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCSC1=Cc2ccccc2Oc2ccccc21)Oc1ccccc1
|
<SMILES>
CCNc1cc(C)cc(C(=O)NCc2c(C)n(C)[nH]c2=O)c1C
<RANDOM_SMILES>
C(Nc1cc(cc(c1C)C(=O)NCc1c([nH]n(c1C)C)=O)C)C c1(CNC(=O)c2c(c(cc(c2)C)NCC)C)c(=O)[nH]n(c1C)C c1(c(cc(C)cc1NCC)C(NCc1c(C)n(C)[nH]c1=O)=O)C
<SELFIES>
[C][C][N][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][Br... |
<CANONICAL>
Cc1cc(C)n(CCC[NH2+]Cc2ncccn2)n1
<RANDOMIZED>
c1ccnc(n1)C[NH2+]CCCn1c(C)cc(C)n1
|
<CANONICAL>
CCCC[NH+]1CCN(c2cccc([N+](=O)[O-])n2)CC1
<RANDOMIZED>
C(C[NH+]1CCN(c2nc([N+](=O)[O-])ccc2)CC1)CC
|
<SMILES>
COc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)CCCc1nc2ccccc2s1
<RANDOM_SMILES>
c1(S(=O)(C(F)(F)F)=O)cc(c(OC)cc1)NC(CCCc1nc2c(s1)cccc2)=O c12sc(CCCC(Nc3c(OC)ccc(S(=O)(=O)C(F)(F)F)c3)=O)nc1cccc2 C(Nc1c(OC)ccc(S(C(F)(F)F)(=O)=O)c1)(=O)CCCc1sc2c(n1)cccc2
<SELFIES>
[C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Bran... |
<SMILES>
Cc1cc(NC(=O)CN(C)S(=O)(=O)c2cccs2)n(C2CCS(=O)(=O)C2)n1
<BRICS>
[MASK]
<ANSWER>
[9*]n1nc(C)cc1[14*] [15*]C1CCS(=O)(=O)C1 [12*]S(=O)(=O)c1cccs1 [5*]N[5*] [5*]N([5*])C [1*]C(=O)C[4*]
|
<SMILES>
Cc1c(N)cccc1NC(=O)CCCS(C)=O
<RANDOM_SMILES>
O=S(CCCC(=O)Nc1cccc(N)c1C)C c1(NC(=O)CCCS(C)=O)c(c(ccc1)N)C c1ccc(N)c(C)c1NC(CCCS(C)=O)=O
<SELFIES>
[C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][S][Branch1][C][C][=O]
<BRICS>
[1*]C(=O)CCCS(C)=O [5*]N[5*] [16*]c1cccc(N)c... |
<SMILES>
COC(=O)C(C)[NH2+]CC1CCOCC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCOCC1
|
<SMILES>
O=C(CC1CCCC1)NCCNC(=O)c1nc(NCc2ccccc2)c(C(=O)NCCNC(=O)CC2CCCC2)nc1NCc1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CC1CCCC1)NCCNC(=O)c1nc(NCc2ccccc2)c(C(=O)NCCNC(=O)CC2CCCC2)nc1NCc1ccccc1
|
<SMILES>
CCC[NH2+]C(c1ccccc1C)C1COCCO1
<BRICS>
[MASK]
<ANSWER>
[13*]C1COCCO1 [4*]C([8*])[8*] [4*]CCC [5*][NH2+][5*] [16*]c1ccccc1C
|
<SMILES>
COc1ccc(OCC(=O)NCC(=O)NCCN2C(=O)CSC2=O)cc1
<RANDOM_SMILES>
N(C(=O)COc1ccc(cc1)OC)CC(NCCN1C(=O)CSC1=O)=O c1c(OCC(NCC(NCCN2C(=O)SCC2=O)=O)=O)ccc(c1)OC C(Oc1ccc(cc1)OC)C(=O)NCC(=O)NCCN1C(=O)SCC1=O
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring1][O][O][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][... |
<CANONICAL>
CCC(C)N(C)C(=O)c1cc(S(N)(=O)=O)c(F)cc1Br
<RANDOMIZED>
Fc1c(cc(c(Br)c1)C(=O)N(C(CC)C)C)S(=O)(=O)N
|
<SMILES>
CCn1cc(C(C)N2C(=O)c3ccc(-n4cnc(C)c4)c(=O)n3CC2C)c2cc(Cl)c(F)cc21
<BRICS>
[MASK]
<ANSWER>
[9*]n1cnc(C)c1 [9*]n1cc([16*])c2cc(Cl)c(F)cc21 [8*]CC [8*]C([8*])C [10*]N1C(=O)c2ccc([16*])c(=O)n2CC1C
|
<SMILES>
CCOC(=O)C1CCCN(S(=O)(=O)NC2C[NH2+]C2)C1
<RANDOM_SMILES>
N(C1C[NH2+]C1)S(=O)(=O)N1CCCC(C(OCC)=O)C1 O(C(C1CCCN(C1)S(=O)(NC1C[NH2+]C1)=O)=O)CC N(S(N1CC(CCC1)C(=O)OCC)(=O)=O)C1C[NH2+]C1
<SELFIES>
[C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH2+1][C][Ri... |
<CANONICAL>
CCCCCCCCCCCCCC=CC(O)C(CCCCCCCCCCCCCCCC(N)=O)COP1OCCO1
<RANDOMIZED>
C(CCC=CC(C(COP1OCCO1)CCCCCCCCCCCCCCCC(N)=O)O)CCCCCCCCCC
|
<SMILES>
CC([NH3+])c1cc(Br)ccc1OCc1cc(Cl)ccc1Cl
<RANDOM_SMILES>
C(Oc1c(cc(Br)cc1)C(C)[NH3+])c1c(ccc(Cl)c1)Cl [NH3+]C(C)c1c(OCc2cc(Cl)ccc2Cl)ccc(Br)c1 c1cc(OCc2c(ccc(Cl)c2)Cl)c(cc1Br)C(C)[NH3+]
<SELFIES>
[C][C][Branch1][C][NH3+1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][Branch1][C][Cl][=C... |
<SMILES>
CN(CC(O)CO)c1cccc(F)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
CNC1CCCCCCCCCCC1S(C)(=O)=O
<RANDOM_SMILES>
O=S(C)(C1CCCCCCCCCCC1NC)=O C1CCCC(S(=O)(C)=O)C(CCCCCC1)NC C1CCCCCCC(S(=O)(=O)C)C(NC)CCC1
<SELFIES>
[C][N][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][N][S][Branch1][C][C][=Branch1][C][=O][=O]
<BRICS>
[5*]NC [15*]C1CCCCCCCCCCC1S(C)(=O)=O
<SCAFFOLD>
C1CCCCCCCCCCC1
... |
<SMILES>
COc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(N=Nc4c(S(=O)(=O)[O-])cc5cc(SOOO)c(N=Nc6ccc7c(O)c(N=Nc8ccc(OC)cc8S(=O)(=O)[O-])c(SOOO)cc7c6S(=O)(=O)[O-])c(N)c5c4O)ccc3c2O)c(SOOO)c1
<RANDOM_SMILES>
O=S(=O)(c1cc2cc(SOOO)c(c(N)c2c(O)c1N=Nc1ccc2c(c(c(S(=O)([O-])=O)cc2c1)N=Nc1c(cc(cc1)OC)SOOO)O)N=Nc1c(S(=O)(=O)[O-])c2cc(c(c(c2... |
<SMILES>
CCc1ccc(-c2nc3cc(NC(=O)C[NH+]4CCOCC4)ccc3o2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH+]1CCOCC1)Nc1ccc2oc(-c3ccccc3)nc2c1
|
<CANONICAL>
Cc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1
<RANDOMIZED>
C1CC1C(=O)N1c2c(cc(cc2)S(=O)(=O)CCC(Nc2cc(ccc2C)Cl)=O)CC1
|
<SMILES>
C=CC(=O)OCCCCCCOc1ccc(-c2cc(CCCCCCCCOc3ccc(N=Nc4ccc(N(C)C)cc4)cc3)c(-c3ccc(OCCCCCCOC(=O)C=C)cc3)c(C(=O)OC(=O)[O-])c2)cc1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)[O-] [16*]c1ccc([16*])cc1 [3*]O[3*] [16*]c1cc([16*])c([16*])c([16*])c1 [4*]CCCCCC[4*] [4*]CCCCCCCC[8*] [1*]C(=O)C=C [1*]C([6*])=O [5*]N(C)C [16*]c1ccc(N=N... |
<SMILES>
Cc1cscc1NCCC(N)=O
<RANDOM_SMILES>
c1(cscc1NCCC(=O)N)C c1c(NCCC(=O)N)c(cs1)C c1(c(NCCC(N)=O)csc1)C
<SELFIES>
[C][C][=C][S][C][=C][Ring1][Branch1][N][C][C][C][Branch1][C][N][=O]
<BRICS>
[4*]CCC(N)=O [5*]N[5*] [16*]c1cscc1C
<SCAFFOLD>
c1ccsc1
<TAGS>
aromatic ring
|
<SMILES>
Cc1ccc(CCC(=O)NCCCc2ccc(Cl)cc2)cc1C
<RANDOM_SMILES>
Cc1c(ccc(c1)CCC(NCCCc1ccc(cc1)Cl)=O)C C(c1ccc(c(c1)C)C)CC(NCCCc1ccc(cc1)Cl)=O Cc1cc(ccc1C)CCC(NCCCc1ccc(Cl)cc1)=O
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branc... |
<SMILES>
Cc1cc(C(C)(C)c2ccccc2)c(O)c(C)c1CP1(=O)Oc2ccccc2-c2ccccc21
<SCAFFOLD>
[MASK]
<ANSWER>
O=P1(Cc2ccc(Cc3ccccc3)cc2)Oc2ccccc2-c2ccccc21
|
<SMILES>
COC(=O)C(CC(C)C)NC(=O)COC(=O)c1cc(Cl)c2c(c1)OCCO2
<RANDOM_SMILES>
C(OC)(C(NC(=O)COC(=O)c1cc(Cl)c2c(c1)OCCO2)CC(C)C)=O C(c1cc(c2c(c1)OCCO2)Cl)(=O)OCC(=O)NC(CC(C)C)C(=O)OC C(CC(C)C)(C(OC)=O)NC(=O)COC(=O)c1cc(c2OCCOc2c1)Cl
<SELFIES>
[C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C]... |
<CANONICAL>
Cc1coc(C2CCC[NH+]2CC2COCCOC2)n1
<RANDOMIZED>
Cc1nc(oc1)C1[NH+](CCC1)CC1COCCOC1
|
<CANONICAL>
ClSNc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
<RANDOMIZED>
S(Cl)Nc1ccc(cc1)-c1ccnc(n1)Nc1ccc(cc1)N1CCOCC1
|
<SMILES>
Cc1c(NC(=O)NCCCCC(=O)[O-])cccc1[N+](=O)[O-]
<RANDOM_SMILES>
O=C(CCCCNC(Nc1cccc([N+](=O)[O-])c1C)=O)[O-] C(Nc1cccc([N+]([O-])=O)c1C)(=O)NCCCCC([O-])=O Cc1c(NC(=O)NCCCCC(=O)[O-])cccc1[N+]([O-])=O
<SELFIES>
[C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][C][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][Ring... |
<SMILES>
O=C1C(Cl)=C([NH+]2CCN(CCOCCO)CC2)C(=O)N1c1ccccc1I
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C=C([NH+]2CCNCC2)C(=O)N1c1ccccc1
|
<SMILES>
CCc1nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn2c1N(C)Cc1ccc(NC(C)=O)cc1
<RANDOM_SMILES>
c1(ccc(NC(C)=O)cc1)CN(c1c(nc2ccc(C(N3CCN(C(=O)c4ccco4)CC3)=O)cn21)CC)C N(c1ccc(cc1)CN(c1n2cc(C(=O)N3CCN(CC3)C(c3ccco3)=O)ccc2nc1CC)C)C(C)=O CC(Nc1ccc(CN(C)c2c(CC)nc3n2cc(cc3)C(=O)N2CCN(CC2)C(=O)c2occc2)cc1)=O
<SELFIES>
[C][C]... |
<SMILES>
CN1OCC(S(=O)(=O)NCc2ccccc2)C1c1cccc(Cl)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(NCc1ccccc1)C1CONC1c1ccccc1
|
<SMILES>
Cc1csc(CO)c1S(=O)(=O)N1CCCS(=O)(=O)CC1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCCS(=O)(=O)CC1 [12*]S(=O)(=O)c1c(C)csc1[14*] [8*]CO
|
<SMILES>
CCCC[NH+](CCCC)CCC[NH2+]Cc1cc(Cl)cc(Cl)c1OCC
<BRICS>
[MASK]
<ANSWER>
[4*]CCC[4*] [4*]CC [3*]O[3*] [16*]c1cc(Cl)cc(Cl)c1[16*] [5*][NH+]([5*])[5*] [4*]C[8*] [5*][NH2+][5*] [4*]CCCC
|
<SMILES>
Cc1ccccc1C(CBr)(CBr)CCOC(C)(C)C
<RANDOM_SMILES>
CC(C)(C)OCCC(CBr)(CBr)c1c(C)cccc1 Cc1ccccc1C(CBr)(CBr)CCOC(C)(C)C CC(C)(OCCC(CBr)(CBr)c1c(cccc1)C)C
<SELFIES>
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][Br][Branch1][Ring1][C][Br][C][C][O][C][Branch1][C][C][Branch1][C][C][C]
<BRICS>
[4*]C... |
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