MonarchInit/C3PO huggingface dataset:
triterpene (CHEBI:35191)
Definition: A C30 terpene.
Example SMILES structures:
C1CCC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CCC([C@]5([H])CC4)=C(C)C)C)C)C)[H])C)[H])(C)C
C1CCC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CCC(=C5CC4)C(C)C)C)C)C)[H])C)[H])(C)C
CC(=CCC/C(/C)=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(C=C)=C)/C)/C)/C)C
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
[H]C12CC\C(C)=C\CC\C(C)=C\CC1(C)CC=C2C(C)CC\C=C(/C)CCC=C(C)C
[H][C@@]12CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@@]1([H])C2(C)C
[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C)[C@H](C)[C@@]21[H]
[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C
[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(C)(C)C[C@@]21[H]
[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)C
[H][C@@]1(CC[C@@]2(C)[C@@]1([H])CC[C@@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@]21C)[C@H](C)CCCC(C)C
[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)C)[C@]21[H]
[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]21C)[C@H](C)CCCC(C)C
[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@@]44C[C@@]34CC[C@]12C)[C@H](C)CCCC(C)C
[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)=C
[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]21C)C(=C)CCC=C(C)C
[H]C(=CC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)CCC=C(C)CCC=C(C)C
CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C
CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C
[H]C(=CC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)C=C([H])C=C(C)CCC=C(C)C
CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C
[H]C(=CC=C(C)C([H])=CC=C(C)CCC=C(C)C)C=C(C)C=C([H])C=C(C)CCC=C(C)C
CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C
CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)C
C[C@H](CC\C=C(/C)CCC=C(C)C)\C=C\[C@@](C)(CC\C=C(/C)CCC=C(C)C)C=C
[H][C@@]12CCC[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C
[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@H](C)[C@@H](C)[C@]21[H]
[H][C@@]12CCCC(C)(C)C1CC[C@]1([H])[C@@]2(C)CC[C@]2(C)[C@]([H])(CC[C@@]12C)[C@H](C)CCCC(C)C
[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@]4([H])[C@@]([H])(CCCC4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)CCCC(C)C
[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@@]([H])(CCCC4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)CCCC(C)C
[H][C@]1(CC[C@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])CC[C@@]12C)[C@@H](C)CCCC(C)C
tetraterpene (CHEBI:35193)
Definition: A C40 terpene.
Example SMILES structures:
C1(=C(C(CCC1(C)C)O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C
C1(=C(C(CCC1(C)C)(O)O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C
O([C@H]1CC(C(=C(C1=O)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C=C/C=2C(C[C@H](O)CC2C)(C)C)\C)\C)(C)C)C3OC(C(O)C(O)C3O)CO
C(\CC/C=C(/CCC=C(C)C)\C)(=C/CC/C(=C/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C
CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C
CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C
CC(\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
CC(C)=CCC\C(C)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C
CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C
CC(C)=CCC\C(C)=C\C=C\C(\C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C
CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C
[H]C(=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C
[H]C(=CC=C(C)C([H])=CC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)C=C([H])C=C(C)CCC=C(C)CCC=C(C)C
CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1C(C)=CCCC1(C)C
CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C
CC(\C=C\C=C(C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
CC(\C=C\C=C(C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CCCC1(C)C
CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1C(C)=CCCC1(C)C
CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
CC(\C=C\C=C(C)\C=C\[C@@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(C)/C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C
CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C
CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)CC\C=C(/C)CCC=C(C)C
CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)CC\C=C(/C)CCC=C(C)C
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(C)/C=C/C=C(/C)CC\C=C(/C)CCC=C(C)C
CC(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)C
CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C/C=C(\C)CCC=C(C)C
CC(C)=CCC\C(C)=C\C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C\C=C(/C)CCC=C(C)C
CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)C
C\C(CCC1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
CC(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
isocyanide (CHEBI:35353)
Definition: The isomer HN(+)#C(-) of hydrocyanic acid, HC#N, and its hydrocarbyl derivatives RNC (RN(+)#C(-)).
Example SMILES structures:
C=12C(=CC=CC1)NC=C2/C=C\[N+]#[C-]
C(=C\[N+]#[C-])\C1(C/C=C(/CCC=C(C)C)\C)C=NC=2C1=CC=CC2
C12=CC=CC3=C1C([C@]4([C@@](C2(C)C)([H])CC[C@]([C@@H]4[N+]#[C-])(C)C=C)[H])=CN3
C12=CC=CC3=C1C([C@@]4([C@](C2(C)C)([H])CC[C@@]([C@@H]4[N+]#[C-])(C)C=C)[H])=CN3
C12=CC=CC=C1NC3=C2[C@]4([C@H]([C@](CC[C@@]4(C3(C)C)[H])(C)C=C)[N+]#[C-])[H]
O1C(=O)C([N+]#[C-])=CC2=C1C=C(C(=C2)O)O
C(\[N+]#[C-])=C/C1=CC=C(C=C1)O[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)NC(C)=O)O)O
C1(=CNC=2C1=CC=CC2)\C=C\[N+]#[C-]
C12=CC=CC=C1NC3=C2[C@]4([C@H]([C@]([C@@H](C[C@@]4(C3(C)C)[H])Cl)(C)C=C)[N+]#[C-])[H]
C12=CC=CC3=C1C([C@@]4([C@](C2(C)C)([H])CC[C@]([C@@H]4[N+]#[C-])(C)C=C)[H])=CN3
C12=CC=CC3=C1C([C@@]4([C@](C2(C)C)([H])C[C@H]([C@]([C@@H]4[N+]#[C-])(C)C=C)Cl)[H])=CN3
C1(=CNC=2C1=CC=CC2)C(=C([N+]#[C-])[H])[H]
[C-]#[N+]C1CCCCC1
C[C@H](CC([O-])=O)[N+]#[C-]
O([C@H](/C(=C/C(=C/C[C@@H]([N+]#[C-])C)/C)/C)C[C@@H](OC)C[C@@H](OC)C[C@@H](OC)CC=C)C
O([C@H](/C(=C/C(=C/C=C(/[N+]#[C-])\C)/C)/C)C[C@@H](OC)C[C@@H](OC)C[C@@H](OC)CC=C)C
O([C@H](/C(=C/C(=C\C=C(\[N+]#[C-])/C)/C)/C)C[C@@H](OC)C[C@@H](OC)C[C@@H](OC)CC=C)C
O([C@H](/C(=C/C(=C/C=C(\[N+]#[C-])/C)/C)/C)C[C@@H](OC)C[C@@H](OC)C[C@@H](OC)CC=C)C
O([C@H](/C(=C/C(=C/C[C@@H]([N+]#[C-])C)/C)/C)C[C@@H](OC)C[C@@H](OC)C[C@@H](OC)C[C@@H](OC)CC=C)C
C12=CC=CC3=C1C([C@@]4([C@](C2(C)C)([H])C[C@H]([C@]([C@@H]4[N+]#[C-])(C)C=C)Cl)[H])=C(N3)C(C)(C)C=C
[C-]#[N+]c1ccccc1
C[N+]#[C-]
[H][C@]12CC[C@](C)(C=C)[C@H]([N+]#[C-])[C@]1([H])c1c([nH]c3cccc(c13)C2(C)C)C(C)(C)C=C
C=12NC=3C4=C(C=CC3)C([C@]5([H])[C@@](O)(C41)[C@]([C@@](CC5)(C)C=C)([N+]#[C-])[C@@]6([C@@](O6)(C2(C)C)[H])[H])(C)C
[H][C@@]12C[C@H](C)[C@@]3([H])CC[C@](C)(NC=O)[C@@]4([H])CC[C@@]([H])([C@]1([H])[C@]34[H])[C@](C)([N+]#[C-])[C@H](C)C2
COc1ccc(cc1)\C=C([N+]#[C-])\C(=C\c1ccc(OS(O)(=O)=O)cc1)[N+]#[C-]
carboxamidine (CHEBI:35359)
Definition: Compounds having the structure RC(=NR)NR2. The term is used as a suffix in systematic nomenclature to denote the -C(=NH)NH2 group including its carbon atom.
Example SMILES structures:
P(=O)(N=C(N(CC)CC)C)(C)F
P(=O)(N=C(N(CC)CC)C)(OC)F
P(=O)(N=C(N(CC)CC)C)(OCC)F
OC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](CCCCN\C=N\C1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(O)=O
O[C@H]1[C@@H](O)C(NC(=N)CNC=O)O[C@@H]1COP(O)(O)=O
N=C(N)C=C
CN(C=Nc1ccc(C)cc1C)C=Nc1ccc(C)cc1C
CC1=N[C@@H](CCN1)C(O)=O
C1CC(C2=NCCN2)c2ccccc2C1
CN(C)\C=N\c1ccc(Cl)cc1C
NC(=N)N1CCc2ccccc2C1
[H]C(N)=N
CC(N)=N
CN(C)C=Nc1cccc(O)c1
CN(Cc1ccc(Cl)nc1)C(C)=NC#N
CN(Cc1ccc(Cl)nc1)C(\C)=N\C#N
CN(Cc1ccc(Cl)nc1)C(\C)=N/C#N
NC(=N)c1ccccc1
CC\N=C(/N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)C(\N)=N\CC
NC(N)=N
[H][C@]1(CCN1C(=O)[C@H](NCC(O)=O)C1CCCCC1)C(=O)NCc1ccc(cc1)C(N)=N
C(CCCOC1=CC=C(C=C1)C(N)=N)COC2=CC=C(C=C2)C(N)=N
NC(=N)c1ccc2cccc(Nc3ncccn3)c2c1
CC1=N[C@@H]([C@@H](O)CN1)C(O)=O
CCCCCNC(=N)N\N=C\c1c[nH]c2ccc(OC)cc12
CC(Oc1c(Cl)cccc1Cl)C1=NCCN1
N[C@@H](CCCCC(N)=N)C(O)=O
NC(=N)N1CC(O)c2ccccc2C1
NC(=N)c1c[nH]c2nc(N)[nH]c(=O)c12
CCCCCCOC(=O)\N=C(\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1
Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
[H][C@@]1(COc2ccc(cc2)-c2ccc(cc2)C(N)=N)C[C@@H](CC(O)=O)C(=O)N1
CNC(NCCSCc1csc(CN(C)C)n1)=C[N+]([O-])=O
Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(O)=O
NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1
CCCOC\C(=N/c1ccc(Cl)cc1C(F)(F)F)n1ccnc1
Fc1ccc(c(\C(NC(=O)Cc2ccccc2)=N\OCC2CC2)c1F)C(F)(F)F
CN=CNc1ccc(C)cc1C
CN1CCCN=C1\C=C\c1cccs1
CON=CNC(=O)c1ccc(cc1C)C1=NOC(C1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F
CON=CNC(=O)c1ccc(cc1C)C1=NO[C@@](C1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F
CON=CNC(=O)c1ccc(cc1C)C1=NO[C@](C1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F
CC(=N)NCC1=CC(CN)=CC=C1
C1(=C(C(NC(N1)=O)=O)Cl)CN2C(CCC2)=N
CC1([C@@H](N2[C@@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C
hydrazide (CHEBI:35362)
Definition: Compounds derived from oxoacids RkE(=O)l(OH)m (l =/= 0) by replacing -OH  by -NRNR2 (R groups are commonly H). (IUPAC).
Example SMILES structures:
N1(C([C@@](C2=CC=C(OC3=CC=CC=C3)C=C2)(C)OC1=O)=O)NC4=CC=CC=C4
CC(C)C1=CC=C(C=C1)OCC(=O)NNC(=O)C2=NC=CN=C2
CC1=C(C=CC(=C1)Br)OCC(=O)NNC(=O)C2=NC=CN=C2
C=1C2=C(C=CC1)C=C(C(=C2)C(N/N=C/C=3C=C(C(=CC3)O)O)=O)O
N1(N=C(N(C1=O)N)C(C)C)C(=O)NC(C)(C)C
[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)OC)OCCCCCCCCC(NN)=O
N[C@@H](CCC(=O)NNc1ccc(CO)cc1)C(O)=O
S=C(NNC(=O)C12CC3CC(C1)CC(C2)C3)N
CCC1=C(NC(=O)CSC(=O)NNC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)OC(C)(C)C)C=CC=C1
[H]C(=NNC(=O)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O)C1=CC=C(O1)[N+]([O-])=O
O=C(NN)CCCCCCCCCCC
NNC(=O)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O
NNC(=O)C1=CC=C(O)C=C1
O=C(N(NC(=O)COC)/C=C\CCCC/C=C\CCCCCCCC)CCCCCCCCC
O=C(N(NC(=O)COC)/C=C\CCCC/C=C\C/C=C\CCCCC)CCCCCCCCC
O=C(N(NC(=O)C)/C=C\CCCC)CO
O=C(O)[C@@H]1CN(C(=O)C(C)C)N(C1)C(=O)C
O=C(N(NC(=O)COC)/C=C\CCCCCCCCCCCC)CCCCCCCCC
O=C(N(NC(=O)COC)/C=C\CCCCC/C=C\CCCCCCC)CCCCCCCCC
O=C1OCC=C1CCC(=O)N(NC(=O)CO)CCCCCC
CC1N[C@@H](CC2=C1NC1=C2C=CC=C1)C(=O)N\N=C\C1=CC=C(Cl)C=C1
FC(F)(F)C1=CC(=CC(=C1)C1=NN(\C=C/C(=O)NNC2=NC=CN=C2)C=N1)C(F)(F)F
CC1=C(N(N=C1C(=O)NN1CCS(=O)(=O)CC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(C=C1)C#CCCC#N
CC(=O)NN
N[C@@H](CCC(=O)NN1CCC[C@@H]1C(O)=O)C(O)=O
NNC(N)=O
CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Cl)C=C1
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
Cc1cc(C)cc(c1)C(=O)N(NC(=O)c1ccc2OCCCc2c1C)C(C)(C)C
CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1
CCc1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C
O=C(NNC(=O)c1ccccc1)c1ccccc1
NNC(=O)c1ccccc1
CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1
Cc1c(CC(=O)NN)c(=O)oc2c(F)c(O)c(F)cc12
[H]C(=O)NNC(=O)c1ccccc1O
CC(=O)NNC(=O)c1ccccc1O
Oc1ccccc1C(=O)NNC(=O)c1ccc(cc1)-c1ccccc1
Oc1ccccc1C(=O)NNC(=O)CC(c1ccccc1)c1ccccc1
CCC(=O)NNC(=O)c1ccccc1O
CC(=O)NNC(=O)c1ccccc1N
NC(=O)NNC(=O)c1ccccc1O
COc1cccc(OC)c1C(=O)NNC(=O)c1ccccc1O
CCCCCC(=O)NNC(=O)c1ccccc1O
CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(=O)NCC(=O)NCC(=O)NNC(=O)OC(C)(C)C
CCCCC(O)(C(=O)NCCCCCC(O)=O)C(=O)N(Nc1ccccc1)c1ccccc1
[Cl-].CCCCC(O)(C(=O)NCCCCCC[NH3+])C(=O)N(Nc1ccccc1)c1ccccc1
CC(C)NNC(=O)c1ccncc1
NNC(=O)c1ccncc1
NNC(=O)NN
NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
COC1=CC(=O)C=C\C\1=N/NC(=O)Cc1ccccc1
CC(=O)NNC(=O)c1ccncc1
CCCCC(C(O)=O)C(=O)N(Nc1ccccc1)c1ccccc1
CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1
CC(=O)NNC(C)=O
COCC(=O)N(N1CCOC1=O)c1c(C)cccc1C
NC(=S)NNCNNC(N)=S
N1(C(C(C2=CC=C(OC3=CC=CC=C3)C=C2)(C)OC1=O)=O)NC4=CC=CC=C4
N1(C([C@](C2=CC=C(OC3=CC=CC=C3)C=C2)(C)OC1=O)=O)NC4=CC=CC=C4
CSC1=N[C@](C)(C(=O)N1Nc1ccccc1)c1ccccc1
CN(C)C(=O)C(=O)N(N(C)C(C)=O)c1ccccc1
C=1C=CC2=C(C1)C(C(=CO2)C(=NNC(C=3C=CC=NC3)=O)[H])=O
N=1N(C(=C(C1C(=O)NN2CCCCC2)C)C3=CC=C(C=C3)I)C4=CC=C(C=C4Cl)Cl
CC1CCC(CC1)NC(=O)N(CCCl)[NH2+][O-]
C(CCl)NC(=O)N(CCCl)[NH2+][O-]
carbohydrazide (CHEBI:35363)
Definition: A hydrazide consisting of hydrazine carrying one or more carboacyl groups.
Example SMILES structures:
N1(C([C@@](C2=CC=C(OC3=CC=CC=C3)C=C2)(C)OC1=O)=O)NC4=CC=CC=C4
CC(C)C1=CC=C(C=C1)OCC(=O)NNC(=O)C2=NC=CN=C2
CC1=C(C=CC(=C1)Br)OCC(=O)NNC(=O)C2=NC=CN=C2
N1(N=C(N(C1=O)N)C(C)C)C(=O)NC(C)(C)C
[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)OC)OCCCCCCCCC(NN)=O
N[C@@H](CCC(=O)NNc1ccc(CO)cc1)C(O)=O
S=C(NNC(=O)C12CC3CC(C1)CC(C2)C3)N
CCC1=C(NC(=O)CSC(=O)NNC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)OC(C)(C)C)C=CC=C1
[H]C(=NNC(=O)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O)C1=CC=C(O1)[N+]([O-])=O
O=C(NN)CCCCCCCCCCC
NNC(=O)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O
NNC(=O)C1=CC=C(O)C=C1
O=C(N(NC(=O)COC)/C=C\CCCC/C=C\CCCCCCCC)CCCCCCCCC
O=C(N(NC(=O)COC)/C=C\CCCC/C=C\C/C=C\CCCCC)CCCCCCCCC
O=C(N(NC(=O)C)/C=C\CCCC)CO
O=C(O)[C@@H]1CN(C(=O)C(C)C)N(C1)C(=O)C
O=C(N(NC(=O)COC)/C=C\CCCCCCCCCCCC)CCCCCCCCC
O=C(N(NC(=O)COC)/C=C\CCCCC/C=C\CCCCCCC)CCCCCCCCC
O=C1OCC=C1CCC(=O)N(NC(=O)CO)CCCCCC
CC1N[C@@H](CC2=C1NC1=C2C=CC=C1)C(=O)N\N=C\C1=CC=C(Cl)C=C1
CC1=C(N(N=C1C(=O)NN1CCS(=O)(=O)CC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(C=C1)C#CCCC#N
CC(=O)NN
N[C@@H](CCC(=O)NN1CCC[C@@H]1C(O)=O)C(O)=O
NNC(N)=O
CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Cl)C=C1
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
Cc1cc(C)cc(c1)C(=O)N(NC(=O)c1ccc2OCCCc2c1C)C(C)(C)C
CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1
CCc1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C
O=C(NNC(=O)c1ccccc1)c1ccccc1
NNC(=O)c1ccccc1
CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1
Cc1c(CC(=O)NN)c(=O)oc2c(F)c(O)c(F)cc12
[H]C(=O)NNC(=O)c1ccccc1O
CC(=O)NNC(=O)c1ccccc1O
Oc1ccccc1C(=O)NNC(=O)c1ccc(cc1)-c1ccccc1
Oc1ccccc1C(=O)NNC(=O)CC(c1ccccc1)c1ccccc1
CCC(=O)NNC(=O)c1ccccc1O
CC(=O)NNC(=O)c1ccccc1N
NC(=O)NNC(=O)c1ccccc1O
COc1cccc(OC)c1C(=O)NNC(=O)c1ccccc1O
CCCCCC(=O)NNC(=O)c1ccccc1O
CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(=O)NCC(=O)NCC(=O)NNC(=O)OC(C)(C)C
CCCCC(O)(C(=O)NCCCCCC(O)=O)C(=O)N(Nc1ccccc1)c1ccccc1
[Cl-].CCCCC(O)(C(=O)NCCCCCC[NH3+])C(=O)N(Nc1ccccc1)c1ccccc1
CC(C)NNC(=O)c1ccncc1
NNC(=O)c1ccncc1
NNC(=O)NN
NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
COC1=CC(=O)C=C\C\1=N/NC(=O)Cc1ccccc1
CC(=O)NNC(=O)c1ccncc1
CCCCC(C(O)=O)C(=O)N(Nc1ccccc1)c1ccccc1
CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1
CC(=O)NNC(C)=O
COCC(=O)N(N1CCOC1=O)c1c(C)cccc1C
NC(=S)NNCNNC(N)=S
N1(C(C(C2=CC=C(OC3=CC=CC=C3)C=C2)(C)OC1=O)=O)NC4=CC=CC=C4
N1(C([C@](C2=CC=C(OC3=CC=CC=C3)C=C2)(C)OC1=O)=O)NC4=CC=CC=C4
CSC1=N[C@](C)(C(=O)N1Nc1ccccc1)c1ccccc1
CN(C)C(=O)C(=O)N(N(C)C(C)=O)c1ccccc1
C=1C=CC2=C(C1)C(C(=CO2)C(=NNC(C=3C=CC=NC3)=O)[H])=O
N=1N(C(=C(C1C(=O)NN2CCCCC2)C)C3=CC=C(C=C3)I)C4=CC=C(C=C4Cl)Cl
CC1CCC(CC1)NC(=O)N(CCCl)[NH2+][O-]
C(CCl)NC(=O)N(CCCl)[NH2+][O-]
chlorobiphenyl (CHEBI:35446)
Definition: A chloroarene that consists of a biphenyl skeleton substituted by one or more chloro groups.
Example SMILES structures:
OC1=C(C=C(C=C1[N+]([O-])=O)Cl)C2=C(O)C([N+](=O)[O-])=CC(=C2)Cl
Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1
ClC1=C(C=2C(Cl)=CC(Cl)=C(Cl)C2)C=CC(Cl)=C1Cl
ClC=1C(C=2C(Cl)=CC(Cl)=C(Cl)C2)=CC(Cl)=C(Cl)C1Cl
ClC1=C(OC2=C(Cl)C=C(Cl)C=C2)C(O)=C(C3=C(O)C(Cl)=CC(=C3)Cl)C(=C1)Cl
ClC1=C(OC2=C(Cl)C=C(Cl)C=C2)C(O)=CC(=C1C3=C(O)C(Cl)=CC(=C3)Cl)Cl
ClC1=C(OC2=C(Cl)C=C(Cl)C=C2)C(C3=C(O)C(Cl)=CC(=C3)Cl)=CC(=C1O)Cl
ClC1=C(OC)C=C(C2=C(O)C=C(OC)C(=C2C)Cl)C3=C1C[C@@H]4C(C=5C=C(O)C=C(C5C([C@@]4(C3=O)O)=O)O)(C)C
ClC1=C(O)C=C(O)C2=C1C([C@H]3CC=4C(Cl)=C(OC)C=C(C4C([C@]3(C2=O)O)=O)C5=C(O)C=C(OC)C(=C5C)Cl)(C)C
ClC1=C(O)C=C(O)C2=C1C([C@H]3CC=4C(Cl)=C(OC)C=C(C4C([C@]3(C2=O)O)=O)C5=C(OC)C=C(OC)C(=C5C)Cl)(C)C
ClC1=C(O)C=2C(=O)[C@]3(O)C(=O)C4=C(C5=C(OC)C=C(OC)C(=C5C)Cl)C=C(OC)C(=C4C[C@@H]3C(C2C=C1O)(C)C)Cl
ClC1=C(O)C(Cl)=C2C([C@H]3CC=4C(Cl)=C(OC)C=C(C4C([C@]3(C(C2=C1O)=O)O)=O)C5=C(O)C=C(OC)C(=C5C)Cl)(C)C
ClC1=C(O)C(Cl)=C2C([C@H]3CC=4C(Cl)=C(OC)C=C(C4C([C@]3(C(C2=C1O)=O)O)=O)C5=C(OC)C=C(OC)C(=C5C)Cl)(C)C
BrC1=C(O)C(Cl)=C(O)C2=C1C([C@H]3CC=4C(Cl)=C(OC)C=C(C4C([C@]3(C2=O)O)=O)C5=C(OC)C=C(OC)C(=C5C)Cl)(C)C
ClC1=C(OC)C=C(C2=C(OC)C=C(OC)C(=C2C)Cl)C3=C1C[C@@H]4C(C=5C=C(O)C=C(C5C([C@@]4(C3=O)O)=O)O)(C)C
Clc1ccc(cc1)-c1ccccc1
Clc1cc(Cl)c(Cl)c(c1)-c1cc(Cl)cc(Cl)c1Cl
Clc1ccc(Cl)c(c1Cl)-c1c(Cl)ccc(Cl)c1Cl
Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl
Clc1cc(Cl)c(c(Cl)c1)-c1c(Cl)cc(Cl)cc1Cl
Clc1ccc(c(Cl)c1)-c1ccc(Cl)cc1Cl
Clc1ccccc1-c1cc(Cl)c(Cl)cc1Cl
Clc1ccc(Cl)c(c1)-c1cc(Cl)ccc1Cl
Clc1cccc(c1)-c1cc(Cl)ccc1Cl
Clc1cccc(c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl
Clc1ccc(cc1)-c1ccc(Cl)c(Cl)c1Cl
Clc1c(Cl)c(Cl)c(-c2ccccc2)c(Cl)c1Cl
Clc1cc(-c2ccccc2)c(Cl)c(Cl)c1Cl
Clc1ccc(-c2ccccc2)c(Cl)c1Cl
Clc1cc(Cl)c(Cl)c(-c2ccccc2)c1Cl
Clc1ccc(Cl)c(-c2ccccc2)c1Cl
Clc1ccc(cc1)-c1ccccc1Cl
Clc1ccc(cc1)-c1c(Cl)cc(Cl)cc1Cl
Clc1ccc(Cl)c(c1)-c1ccccc1
Clc1cccc(Cl)c1-c1ccccc1
Clc1ccccc1-c1ccccc1
Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1
Clc1cc(Cl)cc(c1)-c1ccccc1
Clc1ccc(cc1)-c1ccc(Cl)cc1
Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
Clc1cc(Cl)cc(c1)-c1cc(Cl)cc(Cl)c1
Clc1cccc(c1)-c1ccccc1
Clc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1
Clc1cc(cc(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1
Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1Cl
Clc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1Cl
Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl
Clc1ccc(c(Cl)c1)-c1cc(Cl)c(Cl)c(Cl)c1
Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl
Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)c(Cl)c1Cl
Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1
Clc1cc(cc(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl
mancude ring (CHEBI:35568)
Definition: Any molecular entity that consists of a ring having (formally) the maximum number of noncumulative double bonds.
Example SMILES structures:
C1=2C(OC3=CC=CC=C3C1)=CC=CC2
c1ccc2c(c1)[nH]c1cnccc21
CC1=CC2=C(C=C1)SC=3C(S2)=CC=C(C3)C
ClC1=CC=2N(CCC2C=C1C)C(=O)NC=3C=CC(OC4=C(N=CC=C4)C)=NC3[H].Cl[H].Cl[H]
c1c[nH]cn1
c1ccc2cnccc2c1
c1ccncc1
C([C@@]1(CC2=CC=C(C(=C2C[NH2+]1)O)O)[H])([O-])=O
C([C@]1(CC2=CC=C(C(=C2C[NH2+]1)O)O)[H])([O-])=O
c1cc2ccccc2[nH]1
c1cncnc1
N1C=CC=N1
c1ncc2[nH]cnc2n1
c1ccc2ncccc2c1
c1cc[nH]c1
N1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H]
C[C@@H]1COC(NC2=CC3=C(C=C2)N=CN=C3NC2=CC(Cl)=C(OCC3=NC=CS3)C=C2)=N1
CN1C=2C=CC(=CC2C(C3=CC=C(C=C3)Cl)=NCC1=O)Cl
C1=2C=3C=CC=CC3SC1=CC=CC2
c1ccc2c(c1)[nH]c1ccccc21
c1cnc2ncncc2n1
c1ccc2c(c1)oc1ccccc21
O1c2ccccc2Oc2ccccc12
c1cn2cnc3nc[nH]c3c2n1
c1ncncn1
c1ccsc1
c1cc[se]c1
c1cc[te]c1
c1cnccn1
c1ccnnc1
N1C=C1
C1C=N1
O1C=C1
S1C=C1
O1C=N1
c1ccc2cccc2cc1
C1=CC2=CC=CC2=C1
C1=CC=C2C=CC=CC=C2C=C1
c1cccc2ccccccc2cc1
[AsH]1C=CC=C1
c1cc[pH]c1
C1N=Cc2ccccc12
c1ccc2c[nH]cc2c1
c1cc2ccccc2o1
c1ccc2cocc2c1
c1nc[nH]n1
C1C=CN=C1
C1C=CC=N1
c1ccoc1
C1N=CN=N1
c1c[nH]nn1
c1cn[nH]n1
C1C=NN=N1
C1C=Nc2ccccc12
c1ccn2cccc2c1
c1nc2c[nH]cnc2n1
c1nc2cnc[nH]c2n1
c1ncc2nc[nH]c2n1
C1OC=CC=C1
C1C=COC=C1
c1cnoc1
c1cocn1
c1cnsc1
C1Oc2ccccc2C=C1
C1C=COc2ccccc12
c1ccc2sccc2c1
c1cc2nccn2cn1
c1ccc2[o+]cccc2c1
C1OC=Cc2ccccc12
C1OC=c2ccccc2=C1
c1ccc2c[o+]ccc2c1
c1cc[o+]cc1
c1ccc(cc1)-c1ccc2ccccc2[o+]1
c1cnc2c(c1)ccc1ncccc21
c1cnc2ccc3ncccc3c2c1
c1ccc2nc3ccccc3cc2c1
c1ccc2c(c1)cnc1ccccc21
C1C=CC2=Nc3ccccc3C2=C1
C1C=CC=C2C1=Nc1ccccc21
C1=CC2C(C=C1)=Nc1ccccc21
C1=CC2N=c3ccccc3=C2C=C1
c1cc2cccc3[nH]cnc(c1)c23
C1C=Cc2ncnc3cccc1c23
C1C=Cc2cccc3ncnc1c23
C1=CC2=CC=CC3=NC=NC(=C1)C23
C1C=CC2=Cc3ccccc3OC2=C1
O1C2C=CC=CC2=Cc2ccccc12
c1ccc2cnncc2c1
c1ccc2nccnc2c1
c1ccc2nnccc2c1
C1C=CC=C2C=CC=CN12
C1=CC2C=CC=CN2C=C1
c1ccc2ncncc2c1
C1C=CC=C2N=CN=C12
c1cnc2cccnc2c1
c1cnc2cnccc2c1
c1cnc2ccncc2c1
c1cnc2ncccc2c1
c1cc2ccncc2cn1
c1cc2cnccc2cn1
C1N=c2ccccc2=N1
C1=CC2N=CN=C2C=C1
C1C=CN2C=CC=CC2=C1
c1cc[n+]2ccccc2c1
C1C=Cn2cccc12
C=1C=CC=C2NN=CC12
c1ccc2n[nH]cc2c1
C1C=Cc2cccn12
c1ccc2nc3ccccc3nc2c1
C1N=Cc2cccc3cccc1c23
C1C=Cc2cccc3cncc1c23
C1C=Cc2cncc3cccc1c23
c1ccc2c(c1)ncc1nc[nH]c21
c1ccc2cscc2c1
C1C=CC=[As]1
C1C=C[As]=C1
c1ccc2nc3ncncc3nc2c1
N1c2ccccc2Sc2ccccc12
S1C2C=CC=CC2=Nc2ccccc12
C1C=CC=C2Sc3ccccc3N=C12
C1C=CC2=Nc3ccccc3SC2=C1
c1ccc2nncnc2c1
c1nc2ncnc3ncnc(n1)n23
c1cnncn1
c1cnnnc1
N1C=CC=Cc2ccccc12
N1C=CN=Cc2ccccc12
c1cnc2ncoc2c1
c1ccc2nnncc2c1
C1C=CN=N1
C1C=NN=C1
c1ccc2ocnc2c1
c1csnn1
c1cnsn1
c1ncsn1
c1nncs1
c1ccc2[nH]cnc2c1
c1cn2cnc3[nH]cnc3c2n1
c1cscn1
c1cnc2c(c1)ccc1cccnc21
c1nnc[nH]1
N1C2=C(C=CC=C2)C=CC2=C1C=CC=C2
C1C=CC=P1
C1C=CP=C1
c1ncc2[nH]ncc2n1
[SiH2]1C=CC=C1
C1C=C[SiH]=C1
C1C=CC=[SiH]1
C1c2ccccc2Sc2ccccc12
c1ccc2oncc2c1
c1ccc2nocc2c1
C1N=N1
N1C=N1
C1C=NC=N1
C[n+]1c2ccccc2nc2c(cccc12)C([O-])=O
S1c2ccccc2Sc2ccccc12
COC(=O)N[C@@H](C(C)C)C(=O)N1CC2(CC2)C[C@H]1c1nc(c[nH]1)-c1ccc2-c3ccc(cc3C(F)(F)c2c1)-c1ccc2[nH]c(nc2c1)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC)C(C)C
CCCCC1=NC2=C(N1CCN(CC)CC)C=CC(=C2)/C=C/C(=O)NO
dicarboxylic acid monoanion (CHEBI:35695)
Definition: Any dicarboxylic acid anion that is a monoanion obtained by the deprotonation of only one of the carboxy groups of the dicarboxylic acid.
Example SMILES structures:
C(C(CC([O-])=O)OC(C(C(=O)[O-])C)=O)[N+](C)(C)C
C(/C=C\CCCCC)[C@H](C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)[O-])O
C(/C=C\CCCCC=O)\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)[O-]
C(/C=C\C=C\C=C\[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)NCC(=O)[O-])CCCCCCC
C1(NC(/C=C/2\[NH+]=C(/C=C/3\N\C(=C/C4=NC(C(=C4CCC([O-])=O)C)=O)\C(=C3C)CCC([O-])=O)C(=C2C)C=C)=C(C1C)C=C)=O
C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H]([NH3+])C(=O)NCC(=O)[O-])=C\C/C=C\CCC([O-])=O
C(C=C/C=C\C=C\[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC([O-])=O)O)SC[C@H]([NH3+])C(=O)NCC(=O)[O-]
C(C=C/C=C\C=C\[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC([O-])=O)O)SC[C@H]([NH3+])C(=O)[O-]
CCC[C@H](N[C@H](C)C(O)=O)C([O-])=O
[NH2+]1C[C@@H]([C@@H]([C@H]1C(=O)[O-])CC(=O)[O-])C(=C)C
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)CSC[C@@H]([NH3+])C([O-])=O)OC)C([O-])=O
O=C([O-])[C@@H]([NH2+]CC=C(C)C)CCC(=O)[O-]
OC(=O)CCCCCC([O-])=O
OC(=O)c1ccccc1-c1ccccc1C([O-])=O
C([C@H](CC([O-])=O)[NH2+]CC(=O)[O-])CCCCCC
[H+].O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@H](O)C([O-])=O
[H+].O[C@@H]([C@@H](O)[C@@H](O)C([O-])=O)[C@@H](O)C([O-])=O
OC(=O)CCC([O-])=O
OC(=O)C#CC([O-])=O
OC(=O)CC([O-])=O
OC(=O)c1ccccc1C([O-])=O
OC(=O)c1ccc(cc1)C([O-])=O
OC(=O)c1cccc(c1)C([O-])=O
OC(=O)CCCCC([O-])=O
OC(=O)C(=O)C([O-])=O
OC(C(O)=O)C([O-])=O
CC(C(O)=O)C([O-])=O
OC(=O)CCC(=O)C([O-])=O
CC(O)(CC(O)=O)CC([O-])=O
O[C@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C(O)=O
[H+].O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O
OC(=O)C1(CCC1)C([O-])=O
OC(=O)CCCC([O-])=O
[H+].OC(CC(=O)C([O-])=O)C([O-])=O
[H+].OC(CCC([O-])=O)C([O-])=O
OC(=O)\C=C/C=C\C([O-])=O
OC(=O)\C=C\C=C\C([O-])=O
[H]C(C=C([H])C(O)=O)=CC([O-])=O
OC(=O)C(\Cl)=C/C(/Cl)=C(/Cl)C([O-])=O
OC(=O)\C=C\C([O-])=O
[H]C(=C([H])C([O-])=O)C(O)=O
OC(=O)\C=C/C([O-])=O
OC(=O)C(S)CC([O-])=O
OC(=O)CC([S-])C(O)=O
[H+].[O-]C(=O)c1cccnc1C([O-])=O
OC(=O)c1cccnc1C([O-])=O
OC(=O)c1ncccc1C([O-])=O
OC(=O)c1cccc(n1)C([O-])=O
OC(=O)C1=NC=CC(=C1)C([O-])=O
OC(=O)C1=CC(=NC=C1)C([O-])=O
OC(=O)C1=CC=NC=C1C([O-])=O
OC(=O)C1=CN=CC=C1C([O-])=O
OC(=O)C1=CN=C(C=C1)C([O-])=O
OC(=O)C1=NC=C(C=C1)C([O-])=O
OC(=O)c1cncc(c1)C([O-])=O
OC(=O)C([O-])=O
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C([O-])=O
[NH3+][C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O
[NH3+]CCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O
CC(=O)N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O
[NH3+][C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O
CC1(C)C[C@@H]1C(=O)N\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O
OC(COc1cccc2oc(cc(=O)c12)C(O)=O)COc1cccc2oc(cc(=O)c12)C([O-])=O
[NH3+][C@@H](C[C@@H](O)C([O-])=O)C([O-])=O
C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCC([O-])=O
C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCCC([O-])=O
C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCCCCCCCCCCC([O-])=O
[NH3+]C(C([O-])=O)=C(C=CC=O)C([O-])=O
[NH3+]\C(=C/C=C/C([O-])=O)C([O-])=O
[O-]C(=O)CC(=[NH2+])C([O-])=O
CCCc1oc(CCC([O-])=O)c(C(O)=O)c1C
sulfamic acids (CHEBI:35719)
Definition: H2NS(=O)2OH (sulfamic acid) and its N-hydrocarbyl derivatives.
Example SMILES structures:
N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2OC(=C[C@@H]([C@H]2OS(O)(=O)=O)O)C(=O)O)CO)O
N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2O)O)O)C(=O)O)CO)O
S(O)(N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@@H]1O)CO)(=O)=O
O(S(O)(=O)=O)[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NS(O)(=O)=O)[C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@H](O)[C@@H](OS(O)(=O)=O)C(O[C@H]3C(O)=O)O)O[C@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4NS(O)(=O)=O)CO)[C@@H]1O)C(O)=O
N(S(O)(=O)=O)[C@@H]1[C@@H](O)[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O[C@H]1O)COS(O)(=O)=O
O1[C@@H]([C@@H](O[C@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O)[C@@H](NS(O)(=O)=O)[C@@H]1O)CO
S(O)(N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O[C@@H]1O)COS(O)(=O)=O)(=O)=O
S(N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OS(O)(=O)=O)[C@@H](O[C@H]2C(O)=O)O)O[C@@H]([C@@H](O)[C@@H]1O)CO)(O)(=O)=O
O1[C@@H]([C@@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@@H](NS(O)(=O)=O)C1O)COS(O)(=O)=O
OS(=O)(=O)NC1CCCCC1
OC[C@H]1OC(O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O
[H]C(=O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H](O)COS(O)(=O)=O
O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1NS(O)(=O)=O
Cc1nc(no1)C(Cc1ccccc1)(Cc1ccc(NS(O)(=O)=O)cc1)c1noc(C)n1
OC[C@H]1O[C@H](O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O
Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3[nH]c(=O)[nH]c(=O)c3N(c2cc1C)S(O)(=O)=O
OS(=O)(=O)Nc1ccccc1
C[C@H](NS(O)(=O)=O)[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c1csc(N)n1)C(O)=O
CCCCCC\C=C/CCNS(O)(=O)=O
CCCCC\C=C/C\C=C/CCNS(O)(=O)=O
CCCCCCCCCCNS(O)(=O)=O
CCCCCCCCCNS(O)(=O)=O
CCCCCCCCNS(O)(=O)=O
CC(C)CCCCCCCCNS(O)(=O)=O
CC(C)CCCCCCCNS(O)(=O)=O
CC(C)CCCCCCNS(O)(=O)=O
NS(O)(=O)=O
carbocyclic fatty acid (CHEBI:35744)
Definition: Any fatty acid containing a ring composed of carbon atoms.
Example SMILES structures:
[C@@]12([C@]3([C@@]([C@]1([C@@]4(CC[C@]24[H])[H])[H])([C@]5([C@@]3(C[C@@H]5CCCCCCCC(O)=O)[H])[H])[H])[H])[H]
[C@@]12([C@]3([C@@]([C@]1([C@@]4(CC[C@]24[H])[H])[H])([C@]5([C@@]3(C[C@@H]5CCCCCCCC(OC)=O)[H])[H])[H])[H])[H]
CC\C=C/C[C@H]1[C@@H](CCCCCCCC(O)=O)CCC1=O
C=1C([C@@H](C/C=C\CC)[C@H](C1)CCCCCC(=O)O)=O
C(CCCCC[C@H]1[C@H](C(CC1)=O)C/C=C\CC)(O)=O
C(C(C1C(=C)C1)(O)CC(O)=O)(=O)O
CC\C=C/C[C@H]1[C@@H](CCCCCCCC(O)=O)C=CC1=O
Br/C(=C\C=C\CC[C@@H]1[C@H](C1)CCC(O)=O)/CCC
OC(=O)C1(C2C(C(C(CC2)C)(CCC(CC(O)=O)C)C)=CCC1)C
C#C/C=C\CCCCCCCCCCCC[C@@]1([C@](C1)([H])C(=O)O)[H]
CC\C=C/CC1C(CCCCCCCC(O)=O)CCC1=O
O=C1C(=C([C@]2(CC[C@]3([C@H](C2=C1)CC[C@@H]3C(=O)C)C)CCC(=O)O)C)[C@@H](O)C
O=C1[C@H]([C@@](C=2CC[C@]3([C@H](C2C1)CC[C@@H]3C(=O)O)C)(CCC(=O)O)C)[C@@H](O)CO
O=C1[C@H]([C@@](C=2CC[C@]3([C@H](C2C1)CC[C@@H]3C(=O)CO)C)(CCC(=O)O)C)[C@@H](O)C
O=C(O)CC[C@H]1[C@H](CCCCCCC)C1
O=C(O)CC[C@@]1(C2=C([C@H]3[C@]([C@@H](C(=O)C)CC3)(C)CC2)CC([C@H]1[C@@H](O)C)O)C
O=C(O)CC[C@@]1(C2=C([C@H]3[C@]([C@@H](C(=O)C)CC3)(C)CC2)C[C@H]([C@H]1CO)O)C
O=C1C2=C(C(=O)C[C@H]([C@@]2(CCC(=O)O)C)C3(OC3)C)[C@@]4(CC[C@H]5[C@]4(C1)CO[C@]6(CC)O[C@]5(CC6)C)C
O=C1N[C@@H](CC(C)C)[C@@H]([C@H]1C)OC(=O)/C=C/[C@@H]2[C@@H](CCC)C2
O=C1C2=C(C(=O)C[C@H]([C@@]2(CCC(=O)O)C)[C@@]3(OC3)C)[C@@]4(CC[C@H]5[C@]4([C@H]1O)CO[C@]5(CCC(=O)CC)C)C
O=C1C2=C(C(=O)C[C@H]([C@@]2(CCC(=O)O)C)[C@@]3(OC3)C)[C@@]4(CC[C@H]5[C@]4(C1=O)CO[C@]5(CCC(=O)CC)C)C
O=C1C2=C(C(=O)C[C@H]([C@@]2(CCC(=O)O)C)[C@@]3(OC3)C)[C@@]4(CC[C@H]5[C@]4(C1)CO[C@]5(CCC(=O)CC)C)C
O=C1[C@@]2(C(=C)[C@](C[C@@H]3[C@@]2(CC[C@@H]([C@]3(CCC(=O)O)C)C(O)(C)C)C)(C)C([C@@]1(O)C)=O)C(=O)OC
O=C1[C@@]2(C(=C)[C@](C[C@@H]3[C@@]2(CC[C@@H]([C@]3(CCC(=O)O)C)C(=C)C)C)(C)C([C@@]1(O)C)=O)C(=O)OC
O=C1C2=C([C@@]3(CC[C@@H]([C@]3(C1)C)[C@@H](CCC(=O)O)C)C)[C@H]4O[C@@]([C@@H]([C@@]2(CCC(=O)O)C)C4)(CO)C
O=C(O/C=C\C=C\COC(=O)C)CC[C@@H]1[C@@H](CCCCCCC)C1
Br/C(=C\C=C/OC(=O)CC[C@@H]1[C@@H](CCCCCCC)C1)/COC(=O)C
OC(=O)CCCCCCC1=C(CCCCCCCC#C)C1
OC(=O)CCCCCCCCCCCCC1CCC=C1
OC(=O)CCCCCCNC1c2ccccc2CCc2ccccc12
CC\C=C/C[C@@H]1[C@H](CCCCCCCC(O)=O)C=CC1=O
CC\C=C/C\C=C/CC1C(O)CC(O)C1\C=C\C(O)C\C=C/CCC(O)=O
CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(O)=O
CC\C=C/C[C@@H]1[C@H](CCCCCCCC(O)=O)CCC1=O
OC(=O)CCCCCCCCCCCC[C@@H]1CCC=C1
OC(=O)CCCCCCCCCCCC[C@H]1CCC=C1
CCCCCCC1CC1CCCCCCCCCC(O)=O
OC(=O)CCCCCCCCCCC1CCC=C1
[H]C(CCCCCCC1CCC=C1)=C([H])CCCCC(O)=O
OC(=O)CCCCCCCCCC[C@@H]1CCC=C1
OC(=O)CCCC\C=C/CCCCCC[C@@H]1CCC=C1
CCCCCCCCC1=C(CCCCCCC(O)=O)C1
[H][C@@]12CCC(=C)[C@H](CC\C(C)=C\C(O)=O)[C@@]1(C)CC[C@@H](C)[C@@]2(C)O
CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(O)=O
OC(=O)CCCCCCCCCC1CCCC1
CCCCCCCCC1=C(CCCCCCCC(O)=O)C1
nitroso compound (CHEBI:35800)
Definition: Compounds having the nitroso group, -NO, attached to carbon, or to another element, most commonly nitrogen or oxygen.
Example SMILES structures:
CN1C(=O)C(=C(NC1=O)NC2CCCCC2)N=O
CC(CN(CC(C)O)N=O)O
C(NC(P(=O)(OCC)OCC)C)(N(N=O)CCCl)=O
C(N[C@H](P(=O)(OCC)OCC)C)(N(N=O)CCCl)=O
C(N[C@@H](P(=O)(OCC)OCC)C)(N(N=O)CCCl)=O
N(N=O)(CC(C)=O)CC(C)=O
C([C@@H](N)CSN=O)(=O)O
S(C1=CC=C(C=C1)N=O)(C2=CC=C(C=C2)N)(=O)=O
N(N=O)(CCCCC)C
CCN(CCO)N=O
C(/C=C/C=C/C/C=C/CCC)=N\NN=O
C(CN(C(C)C)N(N=O)O)CN
O(N=O)CC
O(N=O)CCCC
CN(CCCC(O)=O)N=O
OC(=O)CCN(N=O)C
O=NN1CCCCCCC1
CN(N=O)C(=O)OC1=CC=CC2=CC=CC=C12
O=C(C(N(N=O)CCC(C)C)C)C
CN(N=O)C(=N)N[N+]([O-])=O
O=NN/N=C/C=C/C=C/C=C/C=C/CC
O=NN/N=C/C=C/C=C/CCCCCC
O=NN/N=C/C=C/C=C/C=C/CCCC
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSN=O
O=NN(CCCC)CCC
OCCCCN(N=O)CC
CCN(N=O)C(N)=O
O=NN1CN(CN(C1)N=O)N=O
[O-][N+](=O)N1CN(CN(C1)N=O)N=O
[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)N=O
CCN(N=O)C(C)OC
O=Nc1ccccc1
CN(CCCC(=O)c1cccnc1)N=O
ClCCNC(=O)N(CCCl)N=O
CCN(CC)N=O
CN(C)N=O
N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O
CN(N=O)C(N)=O
NCCN(CCN)N(O)N=O
CCN=O
Cc1cc(NS(=O)(=O)c2ccc(cc2)N=O)no1
C=1C(=CC=C(C1)N=O)CNS(C2=CC=CC3=C2C=CC=C3N(C)C)(=O)=O
CC(=O)N[C@@H](CSN=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
CN(C)c1ccc(cc1)N=O
CCN(CC)CCNC(=O)c1ccc(cc1)N=O
O=Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1
O=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
N[C@@H](CSN=O)C(=O)NCC(O)=O
OC(=O)OON=O
NS(=O)(=O)c1ccc(cc1)N=O
ClCCN(N=O)C(=O)NC1CCCCC1
SN=O
CC1CCC(CC1)NC(=O)N(CCCl)N=O
O=NN1CCSC1
Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1
O=NN1CCCCC1
O=NN1CCOCC1
CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)N=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
CC(=O)N[C@@H](C(O)=O)C(C)(C)SN=O
CCN(CC)N(O)N=O
O=Nc1c(nc2ncccn12)-c1ccccc1
O=Nc1c(nc2ccccn12)-c1ccccc1
CCCCN(CCCC)N=O
OCCN(CCO)N=O
CCCN(CCC)N=O
CN(CCC#N)N=O
CCN(C)N=O
CN(C=C)N=O
CN(CC(O)=O)N=O
CNN=O
CN(CCCC(O)C1=CN=CC=C1)N=O
C(=O)(O)CCCN(CCCC)N=O
C(O)CCCN(CCCC)N=O
CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
nitrosamine (CHEBI:35803)
Definition: N-Nitroso amines, compounds of the structure R2NNO. Compounds RNHNO are not ordinarily isolable, but they, too, are nitrosamines. The name is a contraction of N-nitrosoamine and, as such, does not require the N locant.
Example SMILES structures:
CC(CN(CC(C)O)N=O)O
N(N=O)(CC(C)=O)CC(C)=O
N(N=O)(CCCCC)C
CCN(CCO)N=O
CN(CCCC(O)=O)N=O
OC(=O)CCN(N=O)C
O=NN1CCCCCCC1
O=C(C(N(N=O)CCC(C)C)C)C
O=NN/N=C/C=C/C=C/C=C/C=C/CC
O=NN/N=C/C=C/C=C/CCCCCC
O=NN/N=C/C=C/C=C/C=C/CCCC
O=NN(CCCC)CCC
OCCCCN(N=O)CC
O=NN1CN(CN(C1)N=O)N=O
[O-][N+](=O)N1CN(CN(C1)N=O)N=O
[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)N=O
CCN(N=O)C(C)OC
CN(CCCC(=O)c1cccnc1)N=O
CCN(CC)N=O
CN(C)N=O
O=NN1CCSC1
O=NN1CCCCC1
O=NN1CCOCC1
CN(CC(O)=O)N=O
CN(CCCC(O)C1=CN=CC=C1)N=O
C(=O)(O)CCCN(CCCC)N=O
C(O)CCCN(CCCC)N=O
carboxylic anhydride (CHEBI:35873)
Definition: Anhydrides derived from carboxylic acids.
Example SMILES structures:
O=C1OC(=O)C2CCCCC12
CC1(CC2C1CCC(=O)C(CCC2=C)C3CC(=O)OC3=O)C
C(CCCCCCCC)CCC(OC(CCCCCCCCCCC)=O)=O
Oc1cc(=O)c(O)cc2C(=O)OC(=O)c12
O=C1CCCC(=O)O1
O=C1OC(=O)C2CC=CCC12
BrC=1C2=C(C(Br)=C(Br)C1Br)C(OC2=O)=O
O1C(=O)C=2[C@]3([C@H]4[C@H](C=C5C3(O[C@@](C4)(C(CC/C=C/C)=O)[H])OC([C@@]5(CC2C1=O)CC(=O)O)=O)CCCCC/C=C/C)[H]
O1C(C(=C(C1=O)CC([O-])=O)/C=C/CCCCC/C=C/C)=O
O1C(=O)C=2[C@]3([C@@H]([C@H](C=C4C3(OC([C@@]4(CC2C1=O)CC(=O)[O-])=O)O)CCCCC/C=C/C)C[C@@H](C(CC/C=C/C)=O)O)[H]
O1C(=O)C=2[C@]3([C@@H]([C@H](C=C4C3(OC([C@@]4(CC2C1=O)CC(=O)[O-])=O)O)CCCCC/C=C/C)CCCCC/C=C/C)[H]
O=C1CCC(=O)O1
O=C1OC(=O)c2ccccc12
CC(=O)OC(C)=O
CC(=O)OC(=O)c1ccccc1
[H]C(=O)OC([H])=O
O=C(OC(=O)c1ccccc1)c1ccccc1
FC(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
O=C1OC(=O)C=C1
CC(C)(C)OC(=O)OC(=O)OC(C)(C)C
OC(=O)OC(O)=O
OC(=O)c1ccc2C(=O)OC(=O)c2c1
CC12CCCCC1C(=O)OC2=O
CC12CC=CCC1C(=O)OC2=O
CCOC(=O)OC(=O)OCC
Clc1c(Cl)c(Cl)c2C(=O)OC(=O)c2c1Cl
C[C@]12[C@@H]3CC[C@@H](O3)[C@@]1(C)C(=O)OC2=O
CCC[C@H]1[C@H](O)C(=O)C[C@H](O)\C(CC2=C1C(=O)OC2=O)=C/C
O=C1OC(=O)c2cccc3cccc1c23
CC(C)C(=O)OC(=O)C(C)C
CCCCCCC1=C(CC(O)=O)C(=O)OC1=O
CC1CC(=O)OC1=O
C1(=CC=C(C=C1C(OC(=O)C)=O)CCl)C2C=3C=C(C(=CC3OC=4C=C(C(=CC24)Cl)OC(=O)C)OC(=O)C)Cl
C1(=CC(=CC=C1C(OC(=O)C)=O)CCl)C2C=3C=C(C(=CC3OC=4C=C(C(=CC24)Cl)OC(=O)C)OC(=O)C)Cl
dioxo monocarboxylic acid (CHEBI:35951)
Definition: Any monocarboxylic acid containing two ketonic or aldehydic oxo groups.
Example SMILES structures:
C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(OC2)C(O)=O
C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(NC2)C(O)=O
OC[C@H](O)[C@@H](O)C(=O)C(=O)C(O)=O
OCC(=O)[C@@H](O)CC(=O)C(O)=O
[H]C(=O)[C@@H](O)[C@@H](O)CC(=O)C(O)=O
OC(=O)C(=O)CCCC(=O)c1ccccc1
CC(=O)CC(=O)CC(O)=O
[H]C(=O)C(=O)CCC(O)=O
O(CC)C(=O)C(=O)CC(=O)CC
[H]C(=O)CCC(=O)C(O)=O
Nc1ccccc1C(=O)CC(=O)C(O)=O
[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O)[C@H](C)C[C@H](O)\C=C(/C)C(O)=O
O1C(=O)C=2[C@]3([C@H]4[C@H](C=C5C3(O[C@@](C4)(C(CC/C=C/C)=O)[H])OC([C@@]5(CC2C1=O)CC(=O)O)=O)CCCCC/C=C/C)[H]
O1C(C(=C(C1=O)CC([O-])=O)/C=C/CCCCC/C=C/C)=O
OC(=O)c1cc(O)c(CCC=O)c(=O)[nH]1
CC(=O)CC(=O)C(O)=O
NC1=C(O)C=CC=C1C(=O)CC(=O)C(O)=O
OC(=O)c1ccc2C(=O)OC(=O)c2c1
[H][C@@]1(CCC(O)=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]
[H]C(CC(=O)c1ccccc1)=CC(=O)C(O)=O
CC(C)=CCC\C(C)=C\CN1c2cc(ccc2Nc2c1cc(cc2C(O)=O)C(=O)c1ccccc1)C(=O)c1ccccc1
[H][C@@]12C[C@H](C)C[C@H](C(O)=O)[C@@]1([H])[C@](C)(C(=O)CCO)C([C@H](C)CCCC)=C(O)C2=O
[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC(=O)C(C)(C)C=C21)C(O)=O
CCCC[C@H](C)\C=C(/C)C(=O)O[C@@H]1CC[C@H](C(O)=O)[C@@]2(C)C[C@@H](C(=C)C=O)C(=O)C=C12
[H][C@@]12C[C@@]3(C\C=C(\C)C(O)=O)C(C)(C)O[C@@]([H])(C1=O)[C@]31Oc3c(CC=C(C)C)c4OC(C)(C)C=Cc4c(O)c3C(=O)C1=C2
[H][C@@]12C[C@@]3(C\C=C(\C)C(O)=O)C(C)(C)O[C@@]([H])(C1=O)[C@]31Oc3c(CC=C(C)C)c4OC(C)(C)C=Cc4c(O)c3C(=O)C11OC21
[H][C@]1(CC[C@](C)(CC\C=C(/C)CCC(=O)C(C)(C)CCCC(C)=O)OO1)[C@@H](C)C(O)=O
[H][C@@]1(CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(O)=O
[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(\C)C(=O)\C=C\C(C)=C\C=C\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C(O)=O
CC(=O)CCC(=O)CCC(O)=O
OC(=O)CC[C@H]1[C@@H]2CCC(=O)[C@H]2CCC1=O
OC(=O)C1=CC2=CC(=O)C(=O)C=C2N1
CCCCCCC1=C(CC(O)=O)C(=O)OC1=O
CC(CC(CCC(O)=O)=O)=O
C=1(C(C2=C(C=CC=C2)C(C1)=O)=O)C(O)=O
3-oxo monocarboxylic acid anion (CHEBI:35973)
Definition: An oxo monocarboxylic acid anion having the oxo group located at the 3-position (R = H or organyl group).
Example SMILES structures:
C=1(C(=CC=CC1)N)C(CC([O-])=O)=O
O(P([O-])([O-])=O)CC([C@@H](C(=O)[O-])O)=O
O(P([O-])([O-])=O)CC([C@H](C(=O)[O-])O)=O
OCC([C@@H](C([O-])=O)O)=O
CC(=O)CC([O-])=O
C[C@@H]1O[C@@H](OCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O
[C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO)C([O-])=O
[C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO[C@]5([C@H]([C@@H]([C@@H]([C@H](O5)C)O)O)O)[H])C([O-])=O
[C@H](C([O-])=O)(C=O)C
CC(=O)[C@H](N)C([O-])=O
C1=2C(C(=C(OC1=CC(=CC2O)[O-])C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(CC([O-])=O)=O)O)O)O)=O
C1=2C(C(=C(OC1=CC(=CC2[O-])O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(CC([O-])=O)=O)O)O)O)C4=CC=C(C=C4)O)O)=O
C1=2C(C(=C(OC1=CC(=CC2O)[O-])C3=CC=C(C(=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(CC([O-])=O)=O)O)O)O)=O
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C([O-])C2)C4=CC=C(O)C=C4)COC(CC([O-])=O)=O
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3O[C@@H](CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)CC([O-])=O
CC(=O)NCCCC(=O)CC([O-])=O
CC(C(C)=O)C([O-])=O
CCC(=O)CC([O-])=O
CC(CCCCCCCCCC(CC([O-])=O)=O)C
C(CCCCCCCCCCC(CC([O-])=O)=O)C(C)C
C(CCCCCCCCCC(CC([O-])=O)=O)CCCCCCCCC
C(CCCCCCCCCC(CC([O-])=O)=O)CCCCC
C(CCCCCCCCCC(CC([O-])=O)=O)CCCCCCC
C(CCCCCCCCCC(CC([O-])=O)=O)CCCCCCCCCCC
C(CCCCCCCCCC(CC([O-])=O)=O)CCCCCCCCCCCCC
C(CCCCCCCCCC(CC([O-])=O)=O)CCCCCCCCCCCCCCC
C(CCCCCCCCCC(CC([O-])=O)=O)CCCCCCCCCCCCCCCCC
CCCCCCCCCC(=O)CC([O-])=O
[H]C(=O)CC([O-])=O
CC[C@](O)(C(C)=O)C([O-])=O
O[C@H]1CC[C@@H](CC1=O)C([O-])=O
CC(C=O)C([O-])=O
C([C@@H](C(CO)=O)O)([O-])=O
[H]C(=O)C(O)C([O-])=O
COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O
[H]C(=O)[C@H](N)C([O-])=O
NC(=O)NC(=O)CC([O-])=O
C[C@@H](C=O)C([O-])=O
COc1cc(C=CC(=O)CC([O-])=O)ccc1O
C(CCC(CC(=O)[O-])=O)CCCC
COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c2c1=O
OC[C@@H](O)[C@@H](O)C(=O)[C@@H](O)C([O-])=O
omega-6 fatty acid (CHEBI:36009)
Definition: A family of polyunsaturated fatty acids that have in common a final carbon-carbon double bond in the n-6 position, i.e., the sixth bond from the methyl end of the fatty acid.
Example SMILES structures:
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O
CCCCC\C=C/CCC(O)=O
C(=C\C/C=C\C/C=C\CCCCCC(O)=O)\C/C=C\CCCCC
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
CCCCC\C=C\C\C=C\CCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(O)=O
CCCCCCCCCCCCCCCCO[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(O)=O
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC
CCCCC\C=C/C=C/C=C/CCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC(O)=O
furoic acid (CHEBI:36055)
Definition: A monocarboxylic acid that consists of a furan ring having a single carboxylic acid group on any ring position and derivatives thereof.
Example SMILES structures:
CCCC1=C(C=C(O1)C(=O)O)CN2CCCC2
CC1=C(N(C(=NC(=O)C2=CC=CO2)S1)C)C3=CC=C(C=C3)Cl
CC1=CC(=C(O1)C)C(=O)NN=CC(=CC2=CC=CC=C2)Br
CC1=CC(=CC=C1)CSC2=NCCN2C(=O)C3=CC=C(O3)Br
C1CCC(=CC1)CCNC(=S)NC(=O)C2=CC=CO2
C1CCCC(=NNC(=O)C2=CC=C(O2)Br)CC1
C1CCC2C(=NN(C2(C(F)(F)F)O)C(=O)C3=CC=CO3)CC1
CC1=C(C=CO1)C(=O)NN=CC2=CN=CC=C2
CC1=CC=C(C=C1)C=NNC(=O)C2=CC=CO2
C1=CC(=CC=C1CNC(=S)NNC(=O)C2=CC=C(O2)Br)Cl
CC1=CC(=C(C=C1)C)NC(=S)NNC(=O)C2=CC=C(O2)Br
C1=CC=NC(=C1)C=NNC(=O)C2=CC=C(O2)Br
C1=CC(=CC(=C1)Cl)C=NNC(=O)C2=CC=C(O2)CN3C=C(C(=N3)[N+](=O)[O-])Br
CC1=NN(C(C1)(C(F)(F)F)O)C(=O)C2=CC=C(O2)CN3C(=C(C(=N3)C)[N+](=O)[O-])C
CC1=CC(=CC=C1)NC(=S)NNC(=O)C2=CC=CO2
CC(C)(C)C1CC/C(=N\NC(=O)C2=CC=C(O2)Br)/CC1
CC(=NNC(=O)C1=CC=CO1)C2=CN=CC=C2
C1=CC(=C(N=C1)Cl)NC(=S)NC(=O)C2=CC=CO2
CC1=CC=C(O1)C=NNC(=O)C2=C(OC=C2)C
CC1=C(C=CO1)C(=O)NN=C(C)C2=CN=CC=C2
CCN(CC)C1=CC=C(C=C1)C=NNC(=O)C2=CC=CO2
CCCCNC(=S)NNC(=O)C1=CC=CO1
CCCN1N=C(N=N1)NC(=S)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)Br
CC1=CC(=C(O1)C)C(=O)NN=CC2=CC=CC=C2
C1CN(C(=N1)SCC2=C(C=CC=C2Cl)F)C(=O)C3=CC=CO3
S(C1=C(OC(=C1)C)C)C(=O)C=2OC=CC2
OC(=O)CC1OC(=O)C=C1C(O)=O
OC(=O)CC1(OC(=O)C=C1)C(O)=O
S(C(=O)C=1OC=CC1)C
O1C(C(C)(C)C)=CC(=C1C)C(=O)NC2=NOC(=C2)C
ClC=1C(=CSC1C(=O)NNC(=O)C=2OC=CC2)C
O1C(=CC=C1C([O-])=O)CO
ClC1=CC=C(C=2OC(=CC2)C(O)=O)C=C1
O1C(=C(C=C1C)C(O)=O)C2=CC=CC=C2
O1C(=C(C=C1)C)C(O)=O
O1C(C2=CC=CC=C2)=CC(=C1C)C(O)=O
S1C(C=2OC(=C(C2)C(O)=O)C)=CC=C1
O1C(C(C)(C)C)=CC(=C1C)C(O)=O
O=C(O)C=1OC=C2C1[C@](O)([C@H]3CC(C)(C)C[C@H]3[C@@H]2O)C
O=C(O)C1=COC(=C1)COC(=O)C
O=C(O)C=1OC=C2C1[C@@](O)([C@H]3CC(C)(C)C[C@H]3[C@@H]2O)C
O=C(O)C=1OC(COC(=O)C)=CC1
O=C(O)C=1OC(CCC(=O)OC)=CC1
O=C(O)C=1OC([C@@H](O)CCC=C)=CC1
O=C(O)C=1OC(CC[C@@H](O)CC)=CC1
O=C(O)C=1OC([C@@H](O)CCCC)=CC1
O=C(O)C=1OC(/C=C/C(=O)O)=CC1
O=C(O)C=1OC=C2C1C(=C3[C@@H](C[C@](C3)(CO)C)C2)C
O=C(O)C=1OC=C2C1C(=C3[C@@H](CC(C3)(C)C)[C@@H]2O)C
O=C(O)C=1OC=C2C1C(=C3[C@@H](CC(C3)(C)C)C2)C
O=C(O)C1=COC(=C1)CO
O=C(O)C1=C(OC=C1CO)CC(C)C
O=C(O)C1=C(OC=C1CO)CCC(C)C
O=C(O)C1=C(OC=C1CO)CCCC
O=C(O)C1=C(OC=C1CO)CCCCC
O=C(O)C=1OC(C2=C(O)C=C(O)C=C2C)=CC1C
O=C(O)C=1OC(C2=C(O)C=CC=C2C)=CC1C
O=C1C=C(O[C@H](C1)CC=2OC(C(=O)O)=C(C2)C)C
O1C(=CC=C1C(O)=O)C#CCCCC
OC(=O)C1=CC=CO1
OC(=O)c1ccoc1
CCCc1oc(CCC(O)=O)c(C(O)=O)c1C
CC(C)C[C@@H](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1C)-c1ccc(OCc2ccc(o2)C(O)=O)c(Cl)c1Cl
OC(=O)C[C@]1(OC(=O)C=C1)C(O)=O
CCCCCCCCCCCCCCOc1ccc(o1)C(O)=O
OC(=O)c1ccc(C=O)o1
OC(O)c1ccc(o1)C(O)=O
OCC=1OC(C(O)=O)=CC1
CC1=CC=C(O1)C(O)=O
dihydroxybenzoate (CHEBI:36084)
Definition: A hydroxybenzoate that is the  conjugate base of dihydroxybenzoic acid.
Example SMILES structures:
C1=CC(=C(C(=C1)O)C([O-])=O)O
C=1(C(=C(C(=C(C1C)O)C(=O)[O-])C)C)O
C=1(C=C(C(=C(C1)Br)O)O)C([O-])=O
C=1(C(=C(C(=C(C1)C)C(=O)[O-])O)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O
C=1(C=C(C(=C(C1C)C)C(=O)[O-])O)O
C=1(C(=C(C(=C(C1)C)C(=O)[O-])O)C)O
Cc1cc(O)cc(O)c1C([O-])=O
C=1(C=C(C(=C(C1C)CO)C(=O)[O-])O)O
C1=C([C@@]2([C@@H](C[C@@]2([C@@]3([C@]1(CC(C3)(C)C)[H])[H])C)OC(C4=C(C(=C(C=C4O)[O-])Cl)C)=O)O)CO
C1=C([C@@]2([C@@H](C[C@@]2([C@@]3([C@]1(CC(C3)(C)C)[H])[H])C)OC(C4=C(C(=C(C=C4O)O)Br)C)=O)O)CO
[H][C@]12CC[C@]3(CC1=C)C=CC(=O)[C@@](C)(CCC(=O)NC1=C(O)C(=CC=C1O)C([O-])=O)[C@]3([H])C2
[H][C@]12C[C@@H]3O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)NC2=C(O)C(=CC=C2O)C([O-])=O)[C@]31[H]
NC1=C(O)C=CC(C([O-])=O)=C1O
OC1=CC=C(C([O-])=O)C(O)=C1
C(=O)(C1=CC(=C(C=C1)O)O)[O-]
CC(C)c1ccc(C([O-])=O)c(O)c1O
Oc1cccc(C([O-])=O)c1O
Oc1ccc(O)c(c1)C([O-])=O
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O
CCCCCc1cc(O)c(C\C=C(\C)CCC=C(C)C)c(O)c1C([O-])=O
CCCCCc1cc(O)c(C\C=C(/C)CCC=C(C)C)c(O)c1C([O-])=O
[H][C@]1(C=C(C)CC[C@H]1C(C)=C)c1c(O)cc(CCCCC)c(C([O-])=O)c1O
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O
clavulone (CHEBI:36092)
Definition: A class of esterified prostanoids obtained from marine corals.
Example SMILES structures:
[C@]1(/C(/C(C=C1)=O)=C/C(=O)[H])(C/C=C\CCCCC)OC(C)=O
Cl[C@]12O[C@H]1[C@@](O)(/C(/C2=O)=C\C=C/CCCC(OC)=O)C/C=C\CCCCC
BrC1=C[C@@](O)([C@@]([C@@H](OC(=O)C)/C=C/CCCC(OC)=O)(C1=O)[H])C/C=C\CCCCC
BrC1=C[C@](O)(C/C=C\CCCCC)/C(/C1=O)=C\C=C/CCCC(OC)=O
O([C@]1(C/C=C\CCCCC)/C(/C(=O)C=C1)=C\C=O)C(=O)C
ClC1=C[C@@](OC(=O)C)(/C(=C\[C@H](OC(=O)C)[C@@H](OC(=O)C)CCCC(OC)=O)/C1=O)C/C=C\C/C=C\CC
ClC1=C[C@@](O)([C@@]([C@@H](OC(=O)C)/C=C\CCCC(OC)=O)(C1=O)[H])C/C=C\CCCCC
ClC=1C(=O)[C@@]([C@@](O)(C/C=C\C/C=C\CC)C1)([C@@H](OC(=O)C)/C=C\CCCC(OC)=O)[H]
ClC1=C[C@@](O)(/C(=C\[C@H](OC(=O)C)[C@@H](OC(=O)C)CCCC(OC)=O)/C1=O)C/C=C\C/C=C\CC
ClC1=C[C@@](O)(/C(=C\[C@H](OC(=O)C)[C@@H](OC(=O)C)CCCC(OC)=O)/C1=O)C/C=C\CCCCC
Cl[C@@]12O[C@@H]1[C@@](O)(/C(/C2=O)=C\[C@H](OC(=O)C)[C@@H](OC(=O)C)CCCC(OC)=O)C/C=C\C/C=C\CC
Cl[C@@]12O[C@@H]1[C@@](O)(/C(/C2=O)=C\[C@H](OC(=O)C)[C@@H](OC(=O)C)CCCC(OC)=O)C/C=C\CCCCC
IC1=C[C@](O)(C/C=C\CCCCC)/C(/C1=O)=C\C=C/CCCC(OC)=O
ClC1=C[C@@](O)(/C(=C/[C@H](OC(=O)C)[C@@H](OC(=O)C)CCCC(OC)=O)/C1=O)C/C=C\CCCCC
O([C@]1(C/C=C\CCCCCOC(=O)C)\C(\C(=O)C=C1)=C/C=C\[C@H](OC(=O)C)CCC(OC)=O)C(=O)C
ClC1=C[C@](O)(C/C=C\CCCCC)\C(\C1=O)=C/C=C\CCCC(OC)=O
ClC=1C(=O)[C@@]([C@@](O)(C/C=C\C/C=C\CC)C1)([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)CCCC(OC)=O)[H]
ClC=1C(=O)[C@@H]([C@@](O)(C/C=C\C/C=C\CC)C1)C[C@H](OC(=O)C)[C@@H](OC(=O)C)CCCC(OC)=O
ClC1=C[C@@](O)(/C(=C/[C@H](OC(=O)C)[C@@H](OC(=O)C)CCCC(OC)=O)/C1=O)C/C=C\C/C=C\CC
ClC=1C(=O)[C@@H]([C@@](O)(C/C=C\CCCCC)C1)C[C@H](OC(=O)C)[C@@H](OC(=O)C)CCCC(OC)=O
ClC=1C(=O)[C@@]([C@@](O)(C/C=C\CCCCC)C1)([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)CCCC(OC)=O)[H]
ClC1=C[C@](O)(C/C=C\CCCCC)/C(/C1=O)=C\C=C\CCCC(OC)=O
O([C@]1(C/C=C\CCCCC)/C(/C(=O)C=C1)=C\C=C/[C@@H]2OC(=O)CC2)C(=O)C
ClC1=C[C@@](O)([C@@]([C@@H](OC(=O)C)/C=C/CCCC(OC)=O)(C1=O)[H])C/C=C\CCCCC
BrC1=C[C@@](O)([C@@]([C@@H](OC(=O)C)/C=C\CCCC(OC)=O)(C1=O)[H])C/C=C\CCCCC
O([C@]1(C/C=C\CCCCC)/C(/C(=O)C=C1)=C\C=C\[C@@H]2OC(=O)CC2)C(=O)C
O([C@]1(C/C=C\CCCCC)/C(/C(=O)C=C1)=C/C=C/[C@@H]2OC(=O)CC2)C(=O)C
O=C1/C(=C\C=C\[C@H](OC(=O)C)CCC(=O)OC)/[C@](OC(=O)C)(C/C=C\CCCCCOC(=O)C)C=C1
O=C1/C(=C/C=C/[C@H](OC(=O)C)CCC(=O)OC)/[C@](OC(=O)C)(C/C=C\CCCCCOC(=O)C)C=C1
ClC=1C(=O)/C(=C\C=C\CCCC(=O)OC)/[C@](C1)(O)C/C=C\CCCCC
IC1=C[C@@](O)([C@@H]([C@@H](OC(=O)C)/C=C\CCCC(OC)=O)C1=O)C/C=C\CCCCC
CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)\C1=C\C=C/[C@@H](CCC(=O)OC)OC(C)=O
CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C/[C@@H](CCC(=O)OC)OC(C)=O
CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C\C=C\[C@@H](CCC(=O)OC)OC(C)=O
CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C\C=C/[C@@H](CCC(=O)OC)OC(C)=O
CCCCC\C=C/C[C@@]1(OC(C)=O)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O