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dvdsmpsn/100-smiles.csv

Last active November 23, 2023 10:42
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100-smiles.csv
Name SMILES
Aspirin O=C(C)Oc1ccccc1C(=O)O
Acetylene C#C
Adenosine triphosphate O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n2cnc1c(ncnc12)N)[C@H](O)[C@@H]3O
Ampicillin CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C
Chemistry of ascorbic acid C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
Chemistry of ascorbic acid OC=1C(OC(=O)C=1O)[C@@H](O)CO
Amphetamine NC(C)Cc1ccccc1
Aspartame O=C(O)C[C@H](N)C(=O)N[C@H](C(=O)OC)Cc1ccccc1
Amoxicillin O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@@H](c1ccc(O)cc1)N)[C@H]3SC2(C)C
Amyl nitrite CC(C)CCON=O
Amygdalin N#C[C@H](O[C@@H]2O[C@H](CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H](O)[C@H](O)[C@H]2O)c3ccccc3
Amygdalin O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3OC[C@H]2O[C@@H](OC(C#N)c1ccccc1)[C@H](O)[C@@H](O)[C@@H]2O
Boron nitride [B].[N]
Bicarbonate OC([O-])=O
Benzoic acid O=C(O)c1ccccc1
Bakelite Oc0ccccc0Cc0cc(C1)c(O)c(c0)Cc0c(O)ccc(c0)Cc0ccc(O)c(c0)Cc0c(O)ccc(c0)Cc0c(O)ccc(c0)Cc0c(O)c(C2)cc(c0)Cc0c(O)ccc(c0)Cc(c0O)cc2cc0Cc0cc(Cc2ccc(O)cc2)c(O)c(c0)Cc0c(O)ccc(c0)C1
Carbon dioxide O=C=O
Cyanide [C-]#N
Carbonate C(=O)([O-])[O-]
Cytosine O=C1Nccc(N)n1
Carbon monoxide [C-]#[O+]
Chloramphenicol c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
Ciprofloxacin C1CNCCN1c(c2)c(F)cc3c2N(C4CC4)C=C(C3=O)C(=O)O
Caffeine CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Carbamazepine c1ccc2c(c1)C=Cc3ccccc3N2C(=O)N
Cyclic adenosine monophosphate c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O)N
RDX C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Cocaine CN1[C@H]2CC[C@@H]1[C@@H](C(OC)=O)[C@@H](OC(C3=CC=CC=C3)=O)C2
DDT ClC1=CC=C(C(C(Cl)(Cl)Cl)C2=CC=C(C=C2)Cl)C=C1
Dehydroepiandrosterone O=C3[C@]2(CC[C@@H]1[C@@]4(C(=C/C[C@H]1[C@@H]2CC3)\C[C@@H](O)CC4)C)C
Ethylene C=C
MDMA CC(NC)CC1=CC=C(OCO2)C2=C1
Ethanol OCC
Erythromycin CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
Flunitrazepam CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
Glycine C(C(=O)O)N
Glycine C(C(=O)[O-])[NH3+]
Glycine C(C(=O)O)N.Cl
Guanosine c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
Guanine O=C1c2ncnc2nc(N)N1
Guanine Oc1c2ncnc2nc(N)n1
Glucose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
Glucose C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
Gamma-Hydroxybutyric acid O=C(O)CCCO
Hydroxide [OH-]
Heroin CC(OC1=C(O[C@@H]2[C@]34CCN(C)[C@@H]([C@@H]4C=C[C@@H]2OC(C)=O)C5)C3=C5C=C1)=O
Heavy water [2H]O[2H]
Hydrogen peroxide OO
Hydrocodone O=C4[C@@H]5Oc1c2c(ccc1OC)C[C@H]3N(CC[C@]25[C@H]3CC4)C
Ketamine Clc1ccccc1C2(NC)CCCCC2=O
Ketoprofen CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
Α-Ketoglutaric acid O=C(O)C(=O)CCC(=O)O
LSD CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C
Lithium citrate [Li+].[Li+].[Li+].O=C([O-])CC(O)(C([O-])=O)CC(=O)[O-]
Lithium carbonate [Li+].[Li+].[O-]C([O-])=O
Lactose C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
Lycopene C(\C=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)CC\C=C(/C)C)C)C)C)C
Methanol CO
Morphine CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
Modafinil O=S(C(c1ccccc1)c2ccccc2)CC(=O)N
Methadone CCC(C(C1=CC=CC=C1)(C2=CC=CC=C2)CC(N(C)C)C)=O
Nitrate [N+](=O)([O-])[O-]
Nitroglycerin C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]
Nitric acid [N+](=O)(O)[O-]
Nicotinamide c1cc(cnc1)C(=O)N
Nitronium ion O=[N+]=O
Ozone [O-][O+]=O
Oxycodone O=C4[C@@H]5Oc1c2c(ccc1OC)C[C@H]3N(CC[C@]25[C@@]3(O)CC4)C
Propane CCC
Purine c1c2c(nc[nH]2)ncn1
Pyrimidine n1cnccc1
Phosphate [O-]P([O-])([O-])=O
Phosphate [O-] [P+]([O-])([O-])[O-]
Pyridine c1ccncc1
Phenol Oc1ccccc1
PCHP OC3CCN(C2(c1ccccc1)CCCCC2)CC3
4-Phenyl-4-(1-piperidinyl)cyclohexanol OC3CCC(c1ccccc1)(N2CCCCC2)CC3
PCAA O=C(O)CCCCNC2(c1ccccc1)CCCCC2
Piperidine C1CCNCC1
Phenothiazine c1ccc2c(c1)Nc3ccccc3S2
Quinine [H][C@@]1([C@@H](C2=CC=NC3=CC=C(C=C23)OC)O)C[C@@H]4CC[N@]1C[C@@H]4C=C
Riboflavin c12cc(C)c(C)cc1N=C3C(=O)NC(=O)N=C3N2C[C@H](O)[C@H](O)[C@H](O)CO
Radon difluoride F[Rn]F
Salicylic acid O=C(O)c1ccccc1O
Selenocysteine O=C(O)[C@@H](N)C[SeH]
Selenocysteine O=C([O-])[C@@H]([NH3+])C[SeH]
Serotonin C1=CC2=C(C=C1O)C(=CN2)CCN
Scopolamine OC[C@H](c1ccccc1)C(=O)O[C@@H]2C[C@H]3N(C)[C@@H](C2)[C@@H]4O[C@H]34
Sodium thiopental [Na+].O=C1NC(=S)/N=C(/[O-])C1(C(C)CCC)CC
Sulfuric acid OS(=O)(=O)O
Thiamine Cc2ncc(C[n+]1csc(CCO)c1C)c(N)n2
Tetracycline C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O
TNT Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Toluene Cc1ccccc1
Testosterone O=C4\C=C2/[C@]([C@H]1CC[C@@]3([C@@H](O)CC[C@H]3[C@@H]1CC2)C)(C)CC4
Theobromine Cn1cnc2c1c(=O)[nH]c(=O)n2C
Tyrosine N[C@@H](Cc1ccc(O)cc1)C(O)=O
Tyrosine [NH3+][C@@H](Cc1ccc(O)cc1)C([O-])=O
Thebaine COC1=CC=C2[C@@H](C3)N(C)CC[C@@]24C5=C3C=CC(OC)=C5O[C@@H]14
Urea C(=O)(N)N
Raw
300-smiles.csv
Name SMILES
Aspirin O=C(C)Oc1ccccc1C(=O)O
Acetylene C#C
Adenosine triphosphate O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n2cnc1c(ncnc12)N)[C@H](O)[C@@H]3O
Ampicillin CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C
Chemistry of ascorbic acid C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
Chemistry of ascorbic acid OC=1C(OC(=O)C=1O)[C@@H](O)CO
Amphetamine NC(C)Cc1ccccc1
Aspartame O=C(O)C[C@H](N)C(=O)N[C@H](C(=O)OC)Cc1ccccc1
Amoxicillin O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@@H](c1ccc(O)cc1)N)[C@H]3SC2(C)C
Amyl nitrite CC(C)CCON=O
Amygdalin N#C[C@H](O[C@@H]2O[C@H](CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H](O)[C@H](O)[C@H]2O)c3ccccc3
Amygdalin O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3OC[C@H]2O[C@@H](OC(C#N)c1ccccc1)[C@H](O)[C@@H](O)[C@@H]2O
Boron nitride [B].[N]
Bicarbonate OC([O-])=O
Benzoic acid O=C(O)c1ccccc1
Bakelite Oc0ccccc0Cc0cc(C1)c(O)c(c0)Cc0c(O)ccc(c0)Cc0ccc(O)c(c0)Cc0c(O)ccc(c0)Cc0c(O)ccc(c0)Cc0c(O)c(C2)cc(c0)Cc0c(O)ccc(c0)Cc(c0O)cc2cc0Cc0cc(Cc2ccc(O)cc2)c(O)c(c0)Cc0c(O)ccc(c0)C1
Carbon dioxide O=C=O
Cyanide [C-]#N
Carbonate C(=O)([O-])[O-]
Cytosine O=C1Nccc(N)n1
Carbon monoxide [C-]#[O+]
Chloramphenicol c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
Ciprofloxacin C1CNCCN1c(c2)c(F)cc3c2N(C4CC4)C=C(C3=O)C(=O)O
Caffeine CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Carbamazepine c1ccc2c(c1)C=Cc3ccccc3N2C(=O)N
Cyclic adenosine monophosphate c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O)N
RDX C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Cocaine CN1[C@H]2CC[C@@H]1[C@@H](C(OC)=O)[C@@H](OC(C3=CC=CC=C3)=O)C2
DDT ClC1=CC=C(C(C(Cl)(Cl)Cl)C2=CC=C(C=C2)Cl)C=C1
Dehydroepiandrosterone O=C3[C@]2(CC[C@@H]1[C@@]4(C(=C/C[C@H]1[C@@H]2CC3)\C[C@@H](O)CC4)C)C
Ethylene C=C
MDMA CC(NC)CC1=CC=C(OCO2)C2=C1
Ethanol OCC
Erythromycin CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
Flunitrazepam CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
Glycine C(C(=O)O)N
Glycine C(C(=O)[O-])[NH3+]
Glycine C(C(=O)O)N.Cl
Guanosine c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
Guanine O=C1c2ncnc2nc(N)N1
Guanine Oc1c2ncnc2nc(N)n1
Glucose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
Glucose C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
Gamma-Hydroxybutyric acid O=C(O)CCCO
Hydroxide [OH-]
Heroin CC(OC1=C(O[C@@H]2[C@]34CCN(C)[C@@H]([C@@H]4C=C[C@@H]2OC(C)=O)C5)C3=C5C=C1)=O
Heavy water [2H]O[2H]
Hydrogen peroxide OO
Hydrocodone O=C4[C@@H]5Oc1c2c(ccc1OC)C[C@H]3N(CC[C@]25[C@H]3CC4)C
Ketamine Clc1ccccc1C2(NC)CCCCC2=O
Ketoprofen CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
Α-Ketoglutaric acid O=C(O)C(=O)CCC(=O)O
LSD CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C
Lithium citrate [Li+].[Li+].[Li+].O=C([O-])CC(O)(C([O-])=O)CC(=O)[O-]
Lithium carbonate [Li+].[Li+].[O-]C([O-])=O
Lactose C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
Lycopene C(\C=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)CC\C=C(/C)C)C)C)C)C
Methanol CO
Morphine CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
Modafinil O=S(C(c1ccccc1)c2ccccc2)CC(=O)N
Methadone CCC(C(C1=CC=CC=C1)(C2=CC=CC=C2)CC(N(C)C)C)=O
Nitrate [N+](=O)([O-])[O-]
Nitroglycerin C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]
Nitric acid [N+](=O)(O)[O-]
Nicotinamide c1cc(cnc1)C(=O)N
Nitronium ion O=[N+]=O
Ozone [O-][O+]=O
Oxycodone O=C4[C@@H]5Oc1c2c(ccc1OC)C[C@H]3N(CC[C@]25[C@@]3(O)CC4)C
Propane CCC
Purine c1c2c(nc[nH]2)ncn1
Pyrimidine n1cnccc1
Phosphate [O-]P([O-])([O-])=O
Phosphate [O-] [P+]([O-])([O-])[O-]
Pyridine c1ccncc1
Phenol Oc1ccccc1
PCHP OC3CCN(C2(c1ccccc1)CCCCC2)CC3
4-Phenyl-4-(1-piperidinyl)cyclohexanol OC3CCC(c1ccccc1)(N2CCCCC2)CC3
PCAA O=C(O)CCCCNC2(c1ccccc1)CCCCC2
Piperidine C1CCNCC1
Phenothiazine c1ccc2c(c1)Nc3ccccc3S2
Quinine [H][C@@]1([C@@H](C2=CC=NC3=CC=C(C=C23)OC)O)C[C@@H]4CC[N@]1C[C@@H]4C=C
Riboflavin c12cc(C)c(C)cc1N=C3C(=O)NC(=O)N=C3N2C[C@H](O)[C@H](O)[C@H](O)CO
Radon difluoride F[Rn]F
Salicylic acid O=C(O)c1ccccc1O
Selenocysteine O=C(O)[C@@H](N)C[SeH]
Selenocysteine O=C([O-])[C@@H]([NH3+])C[SeH]
Serotonin C1=CC2=C(C=C1O)C(=CN2)CCN
Scopolamine OC[C@H](c1ccccc1)C(=O)O[C@@H]2C[C@H]3N(C)[C@@H](C2)[C@@H]4O[C@H]34
Sodium thiopental [Na+].O=C1NC(=S)/N=C(/[O-])C1(C(C)CCC)CC
Sulfuric acid OS(=O)(=O)O
Thiamine Cc2ncc(C[n+]1csc(CCO)c1C)c(N)n2
Tetracycline C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O
TNT Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Toluene Cc1ccccc1
Testosterone O=C4\C=C2/[C@]([C@H]1CC[C@@]3([C@@H](O)CC[C@H]3[C@@H]1CC2)C)(C)CC4
Theobromine Cn1cnc2c1c(=O)[nH]c(=O)n2C
Tyrosine N[C@@H](Cc1ccc(O)cc1)C(O)=O
Tyrosine [NH3+][C@@H](Cc1ccc(O)cc1)C([O-])=O
Thebaine COC1=CC=C2[C@@H](C3)N(C)CC[C@@]24C5=C3C=CC(OC)=C5O[C@@H]14
Urea C(=O)(N)N
Uric acid O=C1Nc2nc(=O)nc2C(=O)N1
Uric acid Oc0nc(O)nc1c0NC(=O)N1
Uric acid Oc0nc(O)nc1c0N=C(O)N1
Uric acid Oc0nc(O)nc1c0N=C([O-])N1
Vitamin C OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
Sildenafil CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C
Paclitaxel CC1=C2[C@@]([C@]([C@H]([C@@H]3[C@]4([C@H](OC4)C[C@@H]([C@]3(C(=O)[C@@H]2OC(=O)C)C)O)OC(=O)C)OC(=O)c5ccccc5)(C[C@@H]1OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)O)(C)C
Nitrous oxide N#[N+][O-]
Nitrous oxide [N-]=[N+]=O
Niacin OC(=O)c1cccnc1
Phenylalanine c1ccc(cc1)C[C@@H](C(=O)O)N
Phenylalanine [NH3+][C@@H](CC1=CC=CC=C1)C([O-])=O
Nicotine c1ncccc1[C@@H]2CCCN2C
Psilocybin CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O
Adenine NC1=NC=NC2=C1N=CN2
Proline C1C[C@H](NC1)C(=O)O
Proline [O-]C(=O)[C@H](CCC2)[NH2+]2
Uracil O=C1C=CNC(=O)N1
Uracil Oc1nccc(O)n1
Lead(II) azide [N-]=[N+]=N[Pb]N=[N+]=[N-]
Mescaline O(c1cc(cc(OC)c1OC)CCN)C
Hydrogen cyanide C#N
Potassium ferrocyanide [K+].[K+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.[K+].[K+]
Pentaerythritol tetranitrate C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-]
Clozapine CN1CCN(CC1)C2=Nc3cc(ccc3Nc4c2cccc4)Cl
Calcium carbonate [Ca+2].[O-]C([O-])=O
Mustard gas ClCCSCCCl
Phosgene ClC(Cl)=O
Phenytoin C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3
Sucralose Cl[C@H]2[C@H](O[C@H](O[C@@]1(O[C@@H]([C@@H](O)[C@@H]1O)CCl)CCl)[C@H](O)[C@H]2O)CO
Dopamine NCCc1cc(O)c(O)cc1
Polyvinylpyrrolidone N1(C(CCC1)=O)[C@@H](C*)*
Hydronium [OH3+]
Methylchloroisothiazolinone ClC=1SN(C(=O)C=1)C
Fructose O[C@H]1[C@H](O)[C@H](O[C@]1(O)CO)CO
Indigo dye c1ccc2c(c1)C(=O)/C(=C\3/C(=O)c4ccccc4N3)/N2
Domoic acid O=C(O)[C@H]1NC[C@H](/C(=C\C=C\[C@H](C(=O)O)C)C)[C@@H]1CC(=O)O
Sucrose O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@]2(O[C@@H]([C@@H](O)[C@@H]2O)CO)CO
Sulfur dioxide O=S=O
Carbonic acid O=C(O)O
Inositol trisphosphate [C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
Putrescine NCCCCN
Cadaverine NCCCCCN
Xanthine c1[nH]c2c(n1)nc(nc2O)O
7-Dehydrocholesterol O[C@@H]4C/C3=C/C=C1\[C@H](CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCCC(C)C)C)[C@@]3(C)CC4
Cysteine C([C@@H](C(=O)O)N)S
Cysteine C([C@@H](C(=O)[O-])[NH3+])S
Sodium cyanide [C-]#N.[Na+]
Pantothenic acid CC(C)(CO)C(C(=O)NCCC(=O)O)O
Pantothenic acid CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
Pantothenic acid CC(C)(CO)[C@@H](C(=O)NCCC(=O)O)O
Vitamin A OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)/CCCC1(C)C
Retinol OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)/CCCC1(C)C
Folate n1c2C(=O)NC(N)=Nc2ncc1CNc3ccc(cc3)C(=O)N[C@H](C(O)=O)CCC(O)=O
Biotin O=C1N[C@@H]2[C@@H](SC[C@@H]2N1)CCCCC(=O)O
Sodium dodecyl sulfate CCCCCCCCCCCCOS(=O)([O-])=O.[Na+]
Citric acid OC(=O)CC(O)(C(=O)O)CC(=O)O
Acrylamide C=CC(=O)N
Sorbitol OC([C@H](O)[C@@H](O)[C@H](O)CO)CO
Galactose O[C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1O)CO
Ammonium perchlorate [O-]Cl(=O)(=O)=O.[NH4+]
Perchloric acid O[Cl+3]([O-])([O-])[O-]
Mercury(II) fulminate [O-][N+]#C[Hg]C#[N+][O-]
Pentaerythritol OCC(CO)(CO)CO
Tetryl CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
HMX C1N(CN(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Capsaicin O=C(NCc1cc(OC)c(O)cc1)CCCC/C=C/C(C)C
Valproate O=C(O)C(CCC)CCC
Sodium hydroxide [OH-].[Na+]
Tryptophan c1[nH]c2ccccc2c1C[C@H](N)C(=O)O
Tryptophan c1[nH]c2ccccc2c1C[C@H]([NH3+])C(=O)[O-]
Daminozide CN(C)NC(=O)CCC(O)=O
Thymine O=C1NC(=O)NC=C1C
Liquid hydrogen [H][H]
Acridine c1ccc2c(c1)cc3ccccc3n2
Methionine CSCC[C@H](N)C(=O)O
Methionine CSCC[C@H]([NH3+])C(=O)[O-]
Aconitine O=C(O[C@H]5[C@]3(O)C[C@H]4[C@@]16C2N(CC)C[C@]([C@H]1[C@@H](OC)[C@@H]2[C@@](OC(=O)C)([C@@H](O)[C@@H]3OC)[C@H]45)(COC)[C@H](O)C[C@@H]6OC)c7ccccc7
Aconitine COC[C@]12CN(C)[C@@H]3[C@H]4[C@H](OC)C1[C@@]3([C@H](C[C@H]2O)OC)[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)[C@H]5C6OC(=O)c7ccccc7
Ferrocene [CH-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]
Cyclopentadiene C1C=CC=C1
Tetrahydrocannabinol CCCCCc1cc(c2c(c1)OC([C@H]3[C@H]2C=C(CC3)C)(C)C)O
Taurine O=S(=O)(O)CCN
Deoxyribose C(C=O)[C@@H]([C@@H](CO)O)O
Monosodium glutamate [Na+].O=C([O-])[C@@H](N)CCC(=O)O
Pyrrolysine C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@@H](C(=O)O)N
Pyrrolysine O=C(NCCCC[C@@H](C(=O)[O-])[NH3+])[C@@H]1/N=C\C[C@H]1C
Aqua regia [N+](=O)(O)[O-].Cl.Cl.Cl
Theophylline Cn1c2c(c(=O)n(c1=O)C)[nH]cn2
Alanine C[C@@H](C(=O)O)N
Alanine C[C@@H](C(=O)[O-])[NH3+]
Aspartic acid C([C@@H](C(=O)O)N)C(=O)O
Aspartic acid C(C(C(=O)O)N)C(=O)O
Aspartic acid C([C@H](C(=O)O)N)C(=O)O
Aspartic acid C(C(C(=O)[O-])[NH3+])C(=O)O
Aspartic acid C(C(C(=O)[O-])[NH3+])C(=O)[O-]
Glutamic acid C(CC(=O)O)[C@@H](C(=O)O)N
Glutamic acid C(CC(=O)O)[C@H](C(=O)O)N
Glutamic acid C(CC(=O)O)C(C(=O)[O-])[NH3+]
Glutamic acid C(CC(=O)[O-])C(C(=O)[O-])[NH3+]
Histidine O=C([C@H](CC1=CNC=N1)N)O
Histidine O=C([C@H](CC1=CNC=N1)[NH3+])[O-]
Histidine O=C([C@H](CC1=CNC=[NH1+]1)[NH3+])[O-]
Isoleucine CC[C@H](C)[C@@H](C(=O)O)N
Isoleucine CC[C@H](C)[C@@H](C(=O)[O-])[NH3+]
Lysine C(CCN)C[C@@H](C(=O)O)N
Lysine C(CC[NH3+])C[C@@H](C(=O)[O-])N
Lysine C(CC[NH3+])C[C@@H](C(=O)[O-])[NH3+]
Leucine CC(C)C[C@@H](C(=O)O)N
Leucine CC(C)C[C@@H](C(=O)[O-])[NH3+]
Asparagine O=C(N)C[C@H](N)C(=O)O
Asparagine O=C(N)C[C@H]([NH3+])C(=O)[O-]
Glutamine O=C(N)CCC(N)C(=O)O
Glutamine O=C(N)CCC([NH3+])C(=O)[O-]
Arginine C(CC(C(=O)O)N)CNC(=N)N
Arginine C(C[C@@H](C(=O)O)N)CNC(=N)N
Arginine C(C[C@H](C(=O)O)N)CNC(=N)N
Arginine [Cl-].NC(CCCNC(N)=[NH2+])C([O-])=O
Arginine NC(CCCNC(N)=[NH2+])C([O-])=O
Serine C([C@@H](C(=O)O)N)O
Serine C([C@@H](C(=O)[O-])[NH3+])O
Threonine C[C@H]([C@@H](C(=O)O)N)O
Threonine C[C@H]([C@@H](C(=O)[O-])[NH3+])O
Valine CC(C)[C@@H](C(=O)O)N
Valine CC(C)[C@@H](C(=O)[O-])[NH3+]
Α-Methyltryptamine NC(CC1=CNC2=C1C=CC=C2)C
Formaldehyde C=O
Acetonitrile CC#N
Potassium nitrate [K+].[O-][N+]([O-])=O
Boric acid [OH+]=[B-](O)O
Boric acid OB(O)O
Borax [Na+].[Na+].O0B(O)O[B-]1(O)OB(O)O[B-]0(O)O1.O.O.O.O.O.O.O.O
Creatinine CN1CC(=O)N=C1N
Creatinine CN1CC(=O)NC1=N
Picric acid O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1O)[N+]([O-])=O
Chloride [Cl-]
Formic acid O=CO
Osmium tetroxide O=[Os](=O)(=O)=O
Sarin FP(=O)(OC(C)C)C
Progesterone CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
Pseudoephedrine O[C@@H](c1ccccc1)[C@@H](NC)C
Bilirubin CC1=C(/C=C2C(C)=C(C=C)C(N/2)=O)NC(CC3=C(CCC(O)=O)C(C)=C(/C=C4C(C=C)=C(C)C(N/4)=O)N3)=C1CCC(O)=O
Ammonium [NH4+]
Acetophenone CC(=O)c1ccccc1
Hydrazine NN
Adrenochrome O=C1\C=C2/C(=C\C1=O)N(CC2O)C
Ribavirin OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N2N=C(C(N)=O)N=C2
Methyl isocyanate O=C=NC
Tartaric acid O=C(O)C(O)C(O)C(=O)O
Sodium chloride [Na+].[Cl-]
Coenzyme A O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n2cnc1c(ncnc12)N)[C@H](O)[C@@H]3OP(=O)(O)O
Lipoamide O=C(N)CCCC[C@H]1SSCC1
Glutathione C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
Acetyl group C[C]=O
Lipoic acid O=C(O)CCCC[C@H]1SSCC1
Pyruvic acid O=C(C(=O)O)C
Acetoacetic acid O=C(C)CC(=O)O
Chloroform ClC(Cl)Cl
Paracetamol CC(=O)Nc1ccc(O)cc1
Sulfate S(=O)(=O)([O-])[O-]
Butylated hydroxytoluene CC(C)(C)c1cc(C)cc(c1O)C(C)(C)C
Butylated hydroxyanisole O(c1ccc(O)cc1C(C)(C)C)C.O(c1ccc(O)c(c1)C(C)(C)C)C
Cytidine O=C1/N=C(/N)\C=C/N1[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)CO
Deoxycytidine c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
Deoxyguanosine c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)[nH]c(nc2=O)N
Uridine O=C1NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O
Adenosine n2c1c(ncnc1n(c2)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)CO)N
Deoxyadenosine n2c1c(ncnc1n(c2)[C@@H]3O[C@@H]([C@@H](O)C3)CO)N
Inosine c1[nH]c2c(c(=O)n1)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
Hypoxanthine c1[nH]c2c(n1)[nH]cnc2=O
Deoxyuridine O=C/1NC(=O)N(\C=C\1)[C@@H]2O[C@@H]([C@@H](O)C2)CO
Acetaldehyde O=CC
Thymidine Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
Methyl radical [CH3]
Adenosine diphosphate c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
Adenosine monophosphate c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
5-Methylcytosine Cc1cnc(=O)[nH]c1N
Ornithine O=C(O)[C@@H](N)CCCN
Citrulline NC(CCCNC(N)=O)C(O)=O
Superoxide O=[O-]
Ammonium nitrate [O-][N+]([O-])=O.[NH4+]
Succinic acid C(CC(=O)O)C(=O)O
Isoprene CC(=C)C=C
Coenzyme Q10 O=C1/C(=C(\C(=O)C(\OC)=C1\OC)C)C\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)CC\C=C(/C)C
Haematoxylin Oc2cc3C[C@]4(O)COc1c(O)c(O)ccc1C4c3cc2O
Naphthalene c1c2ccccc2ccc1
Trimethoprim Nc1nc(N)ncc1Cc(cc2OC)cc(OC)c2OC
Cystine C(C(C(=O)O)N)SSCC(C(=O)O)N
Anandamide CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
Homocysteine C(CS)C(C(=O)O)N
Pyrophosphate [O-]P(=O)([O-])OP(=O)([O-])[O-]
Hexane CCCCCC
Tetraethyllead CC[Pb](CC)(CC)CC
Tabun (nerve agent) N#CP(=O)(OCC)N(C)C
Paroxetine c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F
Hydroxyproline C1[C@H](CN[C@@H]1C(=O)O)O
3-Quinuclidinyl benzilate O=C(C(C1=CC=CC=C1)(C2=CC=CC=C2)O)OC3CN4CCC3CC4
Aluminium oxide [Al+3].[Al+3].[O-2].[O-2].[O-2]
Fentanyl O=C(CC)N(C1CCN(CC1)CCc2ccccc2)c3ccccc3
Triprolidine n3c(\C(=C\CN1CCCC1)c2ccc(cc2)C)cccc3
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