SMILES
stringlengths 14
128
| Deep SMILES
stringlengths 13
127
| SELFIES
stringlengths 53
379
| SAFE
stringlengths 20
153
|
|---|---|---|---|
O=C1CC[C@@]2(C(=O)NCCN(CC3CC3)C(=O)C3([C@@H]4CCCO4)CC3)SCCN12
|
O=CCC[C@@]C=O)NCCNCCCC3))))C=O)C[C@@H]CCCO5)))))CC3)))))))))SCCN85
|
[O][=C][C][C][C@@][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][Branch2][S][C][C][N][Ring2][Ring1][N][Ring2][Ring1][=Branch2]
|
O=C1CC[C@@]2%10SCCN12.[C@@H]1%13CCCO1.C1%11%13CC1.C5%10=O.C7C8.N689.C1%12CC1.C6%11=O.N57.C9%12
|
CC(C)(C)C#CC(=O)N[C@@H]1[C@@H]2CC[C@H]1N(C(=O)[C@H]1C[C@H](O)C1)C2
|
CCC)C)C#CC=O)N[C@@H][C@@H]CC[C@H]5NC=O)[C@H]C[C@H]O)C4)))))C6
|
[C][C][Branch1][C][C][Branch1][C][C][C][#C][C][=Branch1][C][=O][N][C@@H1][C@@H1][C][C][C@H1][Ring1][Branch1][N][Branch1][=C][C][=Branch1][C][=O][C@H1][C][C@H1][Branch1][C][O][C][Ring1][Branch1][C][Ring1][=N]
|
CC(C)(C)C#CC3=O.[C@@H]15[C@@H]2CC[C@H]1N4C2.[C@H]16C[C@H](O)C1.C46=O.N35
|
Cc1ccc(O)cc1C(=O)NC1(C)CCC(NC(=O)CCCCC(N)=O)CC1
|
CccccO)cc6C=O)NCC)CCCNC=O)CCCCCN)=O))))))))CC6
|
[C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][N][=O][C][C][Ring1][P]
|
C3(=O)CCCCC(N)=O.Cc1ccc(O)cc16.C14(C)CCC5CC1.C26=O.N24.N35
|
CCC1CC(NC(=O)NCCc2ncc(C)s2)C1
|
CCCCCNC=O)NCCcnccC)s5))))))))))C4
|
[C][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][Ring1][S]
|
c17ncc(C)s1.C18CC6C1.C34=O.C5C7.CC8.N36.N45
|
Cc1ccc([C@@H](CNC(=O)Cc2csc(C)n2)NC(=O)CC2CC(F)(F)C2)cc1
|
Ccccc[C@@H]CNC=O)CccscC)n5)))))))))NC=O)CCCCF)F)C4))))))))cc6
|
[C][C][=C][C][=C][Branch2][Ring2][Branch2][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C][=C][Ring2][Ring1][N]
|
Cc1ccc9cc1.c17csc(C)n1.C18CC(F)(F)C1.[C@H]59C6.C3(=O)C7.C4(=O)C8.N36.N45
|
CN(C)CCn1cc(NC(=O)c2ccc3c(c2)CCC3(C)C)cn1
|
CNC)CCnccNC=O)cccccc6)CCC5C)C)))))))))))cn5
|
[C][N][Branch1][C][C][C][C][N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=N][Ring2][Ring1][Ring1]
|
c17ccc2c(c1)CCC2(C)C.n18cc6cn1.CN5C.C5C8.C47=O.N46
|
Cc1c(Br)cccc1C(=O)NC1[C@H]2CC[C@H]1CN(Cc1cc(F)cc(Br)c1Cl)C2
|
CccBr)cccc6C=O)NC[C@H]CC[C@H]5CNCcccF)ccBr)c6Cl))))))))C7
|
[C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][Branch1][C][N][Branch1][P][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][Cl][C][Ring1][P]
|
C15[C@H]2CC[C@H]1CN4C2.c17cc(F)cc(Br)c1Cl.Cc1c6cccc1Br.C36=O.N35.C47
|
Cc1cccc(CC(=O)NCC2CN(C(=O)[C@@H]3Cc4ccncc4C3)C2)c1F
|
CcccccCC=O)NCCCNC=O)[C@@H]Ccccncc6C9))))))))))C4))))))))c6F
|
[C][C][=C][C][=C][C][Branch2][Ring2][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#C][=C][Ring2][Ring1][#Branch2][F]
|
[C@@H]18Cc2ccncc2C1.Cc1cccc%10c1F.C19CN6C1.C%10C5=O.C68=O.N57.C79
|
CCS[C@H](C)C(=O)N[C@H](C(C)C)C1CCN(C(=O)c2ncc(C#N)cc2Cl)CC1
|
CCS[C@H]C)C=O)N[C@H]CC)C))CCCNC=O)cnccC#N))cc6Cl))))))))CC6
|
[C][C][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Cl][C][C][Ring1][P]
|
c18ncc(C#N)cc1Cl.C19CCN4CC1.[C@@H]7(C)C3=O.[C@H]59C(C)C.C48=O.CC6.S67.N35
|
Cc1occc1C(=O)NCC(=O)N(C)[C@H](C)CN(C)C(=O)C1(CC2CC2)CC1
|
Ccoccc5C=O)NCC=O)NC)[C@H]C)CNC)C=O)CCCCC3))))CC3
|
[C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch1]
|
Cc1occc1%11.C7C5=O.[C@@H]8(C)C9.C1%10%12CC1.C3%11=O.N58C.N69C.C6%10=O.C14CC1.N37.C%124
|
CCc1ccc(C(=O)NC[C@@H]2CCC[C@H]2C(=O)N2CCc3ccncc32)o1
|
CCccccC=O)NC[C@@H]CCC[C@H]5C=O)NCCcccncc69))))))))))))))))))o5
|
[C][C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][Ring2][Ring1][=Branch2]
|
N15CCc2ccncc21.c19ccc7o1.[C@@H]1%10CCC[C@H]18.C47=O.C58=O.CC9.N46.C6%10
|
O=C(CCSc1ccccn1)NC1CCN(C(=O)c2n[nH]cc2Cl)CC1
|
O=CCCScccccn6)))))))))NCCCNC=O)cn[nH]cc5Cl)))))))CC6
|
[O][=C][Branch1][N][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][Cl][C][C][Ring1][=C]
|
C16CCN4CC1.c18ccccn1.c17n[nH]cc1Cl.O=C3CC5.C47=O.S58.N36
|
CCN(C)CCC(=O)N[C@H]1CC[C@H]1NC(=O)[C@@H](C)Cc1ccc(C(C)(C)C)cc1
|
CCNC)CCC=O)N[C@H]CC[C@H]4NC=O)[C@@H]C)CccccCC)C)C))cc6
|
[C][C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2]
|
c18ccc9cc1.C3(=O)[C@@H](C)C8.C5CC2=O.[C@H]16CC[C@H]17.C9(C)(C)C.N45C.CC4.N26.N37
|
CN(C[C@@H]1CCCO1)C(=O)[C@@H](Cn1ccnn1)NC(=O)c1ccccc1CC#N
|
CNC[C@@H]CCCO5))))))C=O)[C@@H]Cnccnn5))))))NC=O)cccccc6CC#N
|
[C][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][#N]
|
c16ccccc19.C2(=O)[C@H]5C7.[C@@H]18CCCO1.n17ccnn1.CN24.C36=O.C9C#N.C48.N35
|
CC(C)CCCC(=O)NCC1([C@H](C)NC(=O)C2=CNC3=NCCC3=C2)CC1
|
CCC)CCCC=O)NCC[C@H]C)NC=O)C=CNC=NCCC5=C9))))))))))))CC3
|
[C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][#Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][C][=N][C][C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring1][P]
|
C5(=O)C1=CNC2=NCCC2=C1.CC(C)CCCC4=O.C189CC1.[C@@H]79C.N46.C68.N57
|
CC[C@@](C)(CNC(=O)CSCc1cccs1)NC(=O)CS(=O)(=O)N(C)C
|
CC[C@@]C)CNC=O)CSCccccs5)))))))))))NC=O)CS=O)=O)NC)C
|
[C][C][C@@][Branch1][C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C]
|
C3(=O)CS8(=O)=O.CC[C@@]4(C)C5.c19cccs1.C2(=O)C6.N8(C)C.N25.S67.C79.N34
|
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