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1. Seperator pyrazin-2-amine, CAS 5049-61-6
Molecule
Compound Number
MolPort-000-000-352
CAS Number
5049-61-6
IUPAC
pyrazin-2-amine
Chemical Data
SMILES: Nc1cnccn1
InChI Key: XFTQRUTUGRCSGO-UHFFFAOYAL
Molecular Formula: C4H5N3
Molecular Weight: 95.1026
 
2. Seperator (3S)-3-amino-4-hydroxybutanoic acid, CAS 16504-57-7
Molecule
Compound Number
MolPort-000-000-357
CAS Number
16504-57-7
IUPAC
(3S)-3-amino-4-hydroxybutanoic acid
Chemical Data
SMILES: N[C@H](CO)CC(O)=O |r|
InChI Key: BUZICZZQJDLXJN-VKHMYHEABD
Molecular Formula: C4H9NO3
Molecular Weight: 119.1192
 
3. Seperator 4-amino-1H-imidazole-5-carboxamide, CAS 360-97-4
Molecule
Compound Number
MolPort-000-000-334
CAS Number
360-97-4
IUPAC
4-amino-1H-imidazole-5-carboxamide
Chemical Data
SMILES: NC(=O)c1[nH]cnc1N
InChI Key: DVNYTAVYBRSTGK-UHFFFAOYAN
Molecular Formula: C4H6N4O
Molecular Weight: 126.1166
 
4. Seperator 3-amino-4-hydroxybutanoic acid
Molecule
Compound Number
MolPort-000-000-314
IUPAC
3-amino-4-hydroxybutanoic acid
Chemical Data
SMILES: NC(CO)CC(O)=O
InChI Key: BUZICZZQJDLXJN-UHFFFAOYAT
Molecular Formula: C4H9NO3
Molecular Weight: 119.1192
 
5. Seperator 4-carboxy-1,3-thiazol-2-aminium bromide
Molecule
Compound Number
MolPort-000-000-318
IUPAC
4-carboxy-1,3-thiazol-2-aminium bromide
Chemical Data
SMILES: [Br-].[NH3+]c1nc(cs1)C(O)=O
InChI Key: DZRNWHJFOOMUGU-UHFFFAOYAI
Molecular Formula: C4H5BrN2O2S
Molecular Weight: 225.064
 
6. Seperator 3-bromo-1-carboxypropan-1-aminium bromide
Molecule
Compound Number
MolPort-000-000-311
IUPAC
3-bromo-1-carboxypropan-1-aminium bromide
Chemical Data
SMILES: [Br-].[NH3+]C(CCBr)C(O)=O
InChI Key: JDLMXICGDYZOJH-UHFFFAOYAJ
Molecular Formula: C4H9Br2NO2
Molecular Weight: 262.928
 
7. Seperator 5-bromopyrazin-2-amine, CAS 59489-71-3
Molecule
Compound Number
MolPort-000-000-280
CAS Number
59489-71-3
IUPAC
5-bromopyrazin-2-amine
Chemical Data
SMILES: Nc1cnc(Br)cn1
InChI Key: KRRTXVSBTPCDOS-UHFFFAOYAM
Molecular Formula: C4H4BrN3
Molecular Weight: 173.999
 
8. Seperator (3R)-pyrrolidin-3-amine, CAS 116183-82-5
Molecule
Compound Number
MolPort-000-000-472
CAS Number
116183-82-5
IUPAC
(3R)-pyrrolidin-3-amine
Chemical Data
SMILES: N[C@@H]1CCNC1 |r|
InChI Key: NGXSWUFDCSEIOO-SCSAIBSYBF
Molecular Formula: C4H10N2
Molecular Weight: 86.1356
 
9. Seperator (3S)-pyrrolidin-3-amine, CAS 128345-57-3
Molecule
Compound Number
MolPort-000-000-473
CAS Number
128345-57-3
IUPAC
(3S)-pyrrolidin-3-amine
Chemical Data
SMILES: N[C@H]1CCNC1 |r|
InChI Key: NGXSWUFDCSEIOO-BYPYZUCNBQ
Molecular Formula: C4H10N2
Molecular Weight: 86.1356
 
10. Seperator 2-amino-3,3-difluorobutanoic acid hydrochloride
Molecule
Compound Number
MolPort-000-000-505
IUPAC
2-amino-3,3-difluorobutanoic acid hydrochloride
Chemical Data
SMILES: Cl.CC(F)(F)C(N)C(O)=O
InChI Key: GEAZCYPEHOFKQE-UHFFFAOYAR
Molecular Formula: C4H8ClF2NO2
Molecular Weight: 175.562
 
11. Seperator (2S)-azetidine-2-carboxylic acid, CAS 2133-34-8
Molecule
Compound Number
MolPort-000-000-565
CAS Number
2133-34-8
IUPAC
(2S)-azetidine-2-carboxylic acid
Chemical Data
SMILES: OC(=O)[C@@H]1CCN1 |r|
InChI Key: IADUEWIQBXOCDZ-VKHMYHEABQ
Molecular Formula: C4H7NO2
Molecular Weight: 101.1039
 
12. Seperator (2R)-azetidine-2-carboxylic acid, CAS 7729-30-8
Molecule
Compound Number
MolPort-000-000-566
CAS Number
7729-30-8
IUPAC
(2R)-azetidine-2-carboxylic acid
Chemical Data
SMILES: OC(=O)[C@H]1CCN1 |r|
InChI Key: IADUEWIQBXOCDZ-GSVOUGTGBL
Molecular Formula: C4H7NO2
Molecular Weight: 101.1039
 
13. Seperator 2-amino-3-(hydrazinecarbonyl)propanoic acid
Molecule
Compound Number
MolPort-000-000-587
IUPAC
2-amino-3-(hydrazinecarbonyl)propanoic acid
Chemical Data
SMILES: NNC(=O)CC(N)C(O)=O
InChI Key: YIEJWMCKVBZQLD-UHFFFAOYAL
Molecular Formula: C4H9N3O3
Molecular Weight: 147.1326
 
14. Seperator 2-(2-aminoethyl)-1,2,4-oxadiazolidine-3,5-dione
Molecule
Compound Number
MolPort-000-000-613
IUPAC
2-(2-aminoethyl)-1,2,4-oxadiazolidine-3,5-dione
Chemical Data
SMILES: NCCn1oc(=O)[nH]c1=O
InChI Key: LIPCXBVXQUFCSC-UHFFFAOYAA
Molecular Formula: C4H7N3O3
Molecular Weight: 145.1167
 
15. Seperator ethyl 2-aminoacetate hydrochloride, CAS 623-33-6
Molecule
Compound Number
MolPort-000-000-618
CAS Number
623-33-6
IUPAC
ethyl 2-aminoacetate hydrochloride
Chemical Data
SMILES: Cl.CCOC(=O)CN
InChI Key: TXTWXQXDMWILOF-UHFFFAOYAV
Molecular Formula: C4H10ClNO2
Molecular Weight: 139.581
 
16. Seperator 4-amino-2,2-difluorobutanoic acid
Molecule
Compound Number
MolPort-000-000-631
IUPAC
4-amino-2,2-difluorobutanoic acid
Chemical Data
SMILES: NCCC(F)(F)C(O)=O
InChI Key: IVOHCVBJBZUONM-UHFFFAOYAX
Molecular Formula: C4H7F2NO2
Molecular Weight: 139.1007
 
17. Seperator 1-amino-2-methylpropan-2-ol, CAS 2854-16-2
Molecule
Compound Number
MolPort-000-000-641
CAS Number
2854-16-2
IUPAC
1-amino-2-methylpropan-2-ol
Chemical Data
SMILES: CC(C)(O)CN
InChI Key: LXQMHOKEXZETKB-UHFFFAOYAA
Molecular Formula: C4H11NO
Molecular Weight: 89.1362
 
18. Seperator 3-aminobutan-1-ol, CAS 2867-59-6
Molecule
Compound Number
MolPort-000-000-720
CAS Number
2867-59-6
IUPAC
3-aminobutan-1-ol
Chemical Data
SMILES: CC(N)CCO
InChI Key: AGMZSYQMSHMXLT-UHFFFAOYAY
Molecular Formula: C4H11NO
Molecular Weight: 89.1362
 
19. Seperator (2S)-2-aminobut-3-enoic acid
Molecule
Compound Number
MolPort-000-000-934
IUPAC
(2S)-2-aminobut-3-enoic acid
Chemical Data
SMILES: N[C@@H](C=C)C(O)=O |r|
InChI Key: RQVLGLPAZTUBKX-VKHMYHEABE
Molecular Formula: C4H7NO2
Molecular Weight: 101.1039
 
20. Seperator 3-amino-2-methylpropan-1-ol hydrochloride
Molecule
Compound Number
MolPort-000-000-980
IUPAC
3-amino-2-methylpropan-1-ol hydrochloride
Chemical Data
SMILES: Cl.CC(CN)CO
InChI Key: SZPCMDISHYFOHA-UHFFFAOYAB
Molecular Formula: C4H12ClNO
Molecular Weight: 125.597
 
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