|
|
|
|
|
|
|
Compound Number
|
|
MolPort-003-986-804
|
|
CAS Number
|
|
37794-19-7
|
|
IUPAC
|
|
6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-one
|
|
Chemical Data
|
|
SMILES:
|
CC1Cc2ccc(F)cc2C1=O
|
|
InChI Key:
|
BABIQLUCYVRCIX-UHFFFAOYAL
|
|
Molecular Formula:
|
C10H9FO
|
|
Molecular Weight:
|
164.1763
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-006-126-405
|
|
CAS Number
|
|
32004-66-3
|
|
Chemical Data
|
|
SMILES:
|
CC1=C(CC(O)=O)c2cc(F)ccc2C1 |c:1|
|
|
InChI Key:
|
n/a
|
|
Molecular Formula:
|
C12H11FO2
|
|
Molecular Weight:
|
206.2129
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-000-563-821
|
|
CAS Number
|
|
130-85-8
|
|
IUPAC
|
|
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
|
|
Chemical Data
|
|
SMILES:
|
OC(=O)c1cc2ccccc2c(Cc2c(O)c(cc3ccccc23)C(O)=O)c1O
|
|
InChI Key:
|
WLJNZVDCPSBLRP-UHFFFAOYAW
|
|
Molecular Formula:
|
C23H16O6
|
|
Molecular Weight:
|
388.3695
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-005-933-380
|
|
CAS Number
|
|
198479-63-9
|
|
Chemical Data
|
|
SMILES:
|
Cc1c([nH]c2ccc(OCc3ccccc3)cc12)-c1ccc(OCc2ccccc2)cc1
|
|
InChI Key:
|
KRIJKJMYOVWRSJ-UHFFFAOYAN
|
|
Molecular Formula:
|
C29H25NO2
|
|
Molecular Weight:
|
419.5143
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-002-499-492
|
|
CAS Number
|
|
106092-09-5
|
|
IUPAC
|
|
(6S)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
|
|
Chemical Data
|
|
SMILES:
|
N[C@H]1CCc2nc(N)sc2C1 |r|
|
|
InChI Key:
|
DRRYZHHKWSHHFT-BYPYZUCNBU
|
|
Molecular Formula:
|
C7H11N3S
|
|
Molecular Weight:
|
169.247
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-005-938-249
|
|
CAS Number
|
|
104632-26-0
|
|
Chemical Data
|
|
SMILES:
|
Cl.Cl.CCCN[C@H]1CCc2nc(N)sc2C1 |r|
|
|
InChI Key:
|
QMNWXHSYPXQFSK-KLXURFKVBV
|
|
Molecular Formula:
|
C10H19Cl2N3S
|
|
Molecular Weight:
|
284.249
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-003-666-292
|
|
CAS Number
|
|
59-97-2
|
|
IUPAC
|
|
2-benzyl-4,5-dihydro-1H-imidazole hydrochloride
|
|
Chemical Data
|
|
SMILES:
|
Cl.C(C1=NCCN1)c1ccccc1 |t:1|
|
|
InChI Key:
|
RHTNTTODYGNRSP-UHFFFAOYAN
|
|
Molecular Formula:
|
C10H13ClN2
|
|
Molecular Weight:
|
196.677
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-001-684-430
|
|
CAS Number
|
|
27885-92-3
|
|
IUPAC
|
|
1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea
|
|
Chemical Data
|
|
SMILES:
|
O=C(Nc1cccc(c1)C1=NCCN1)Nc1cccc(c1)C1=NCCN1 |t:10,24|
|
|
InChI Key:
|
SCEVFJUWLLRELN-UHFFFAOYAD
|
|
Molecular Formula:
|
C19H20N6O
|
|
Molecular Weight:
|
348.4017
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-003-849-248
|
|
CAS Number
|
|
63547-24-0
|
|
IUPAC
|
|
2-(diphenylmethane)sulfinylacetic acid
|
|
Chemical Data
|
|
SMILES:
|
OC(=O)CS(=O)C(c1ccccc1)c1ccccc1
|
|
InChI Key:
|
QARQPIWTMBRJFX-UHFFFAOYAP
|
|
Molecular Formula:
|
C15H14O3S
|
|
Molecular Weight:
|
274.335
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-006-701-024
|
|
Chemical Data
|
|
SMILES:
|
FC1(F)C(OC(=O)\C=C\c2ccccc2)[C@@H](COC(=O)\C=C\c2ccccc2)OC1=O |r,w:3.3|
|
|
InChI Key:
|
n/a
|
|
Molecular Formula:
|
C23H18F2O6
|
|
Molecular Weight:
|
428.3822
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-003-847-567
|
|
IUPAC
|
|
4-amino-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one
|
|
Chemical Data
|
|
SMILES:
|
Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)C2(F)F)c(=O)n1 |r|
|
|
InChI Key:
|
SDUQYLNIPVEERB-PRMYIZFSBH
|
|
Molecular Formula:
|
C9H11F2N3O4
|
|
Molecular Weight:
|
263.1981
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-006-115-920
|
|
CAS Number
|
|
4846-91-7
|
|
Chemical Data
|
|
SMILES:
|
CC(C)c1ccccc1OCC1=NCCN1 |t:12|
|
|
InChI Key:
|
n/a
|
|
Molecular Formula:
|
C13H18N2O
|
|
Molecular Weight:
|
218.2948
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-006-701-025
|
|
Chemical Data
|
|
SMILES:
|
[Na+].[O-]S(=O)(=O)Cc1noc2ccccc12
|
|
InChI Key:
|
n/a
|
|
Molecular Formula:
|
C8H6NNaO4S
|
|
Molecular Weight:
|
235.192
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-006-701-026
|
|
Chemical Data
|
|
SMILES:
|
CCOc1cc2ncc(C#N)c(Cl)c2cc1NC(C)=O
|
|
InChI Key:
|
n/a
|
|
Molecular Formula:
|
C14H12ClN3O2
|
|
Molecular Weight:
|
289.717
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-003-986-418
|
|
CAS Number
|
|
14255-87-9
|
|
IUPAC
|
|
methyl N-(5-butyl-1H-1,3-benzodiazol-2-yl)carbamate
|
|
Chemical Data
|
|
SMILES:
|
CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1
|
|
InChI Key:
|
YRWLZFXJFBZBEY-UHFFFAOYAB
|
|
Molecular Formula:
|
C13H17N3O2
|
|
Molecular Weight:
|
247.293
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-006-701-027
|
|
Chemical Data
|
|
SMILES:
|
Cl.CC(C)(C)NCC(O)c1cc(Cl)c(N)c(c1)C(F)(F)F
|
|
InChI Key:
|
n/a
|
|
Molecular Formula:
|
C13H19Cl2F3N2O
|
|
Molecular Weight:
|
347.204
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-006-701-028
|
|
Chemical Data
|
|
SMILES:
|
CCOC(=O)C(=C\Nc1ccc(NC(C)=O)c(OCC)c1)\C#N
|
|
InChI Key:
|
n/a
|
|
Molecular Formula:
|
C16H19N3O4
|
|
Molecular Weight:
|
317.3398
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-000-000-466
|
|
CAS Number
|
|
193269-78-2
|
|
IUPAC
|
|
tert-butyl 3-aminoazetidine-1-carboxylate
|
|
Chemical Data
|
|
SMILES:
|
CC(C)(C)OC(=O)N1CC(N)C1
|
|
InChI Key:
|
n/a
|
|
Molecular Formula:
|
C8H16N2O2
|
|
Molecular Weight:
|
172.2248
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-000-001-727
|
|
CAS Number
|
|
91188-13-5
|
|
IUPAC
|
|
tert-butyl N-(azetidin-3-yl)carbamate
|
|
Chemical Data
|
|
SMILES:
|
CC(C)(C)OC(=O)NC1CNC1
|
|
InChI Key:
|
NEMXVXVJGXZDRR-UHFFFAOYAQ
|
|
Molecular Formula:
|
C8H16N2O2
|
|
Molecular Weight:
|
172.2248
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-000-000-644
|
|
CAS Number
|
|
325775-44-8
|
|
IUPAC
|
|
tert-butyl 3-(aminomethyl)azetidine-1-carboxylate
|
|
Chemical Data
|
|
SMILES:
|
CC(C)(C)OC(=O)N1CC(CN)C1
|
|
InChI Key:
|
XSJPKMUFBHSIRA-UHFFFAOYAI
|
|
Molecular Formula:
|
C9H18N2O2
|
|
Molecular Weight:
|
186.2514
|
|
|
|
