|
|
|
|
|
|
|
Compound Number
|
|
MolPort-006-701-072
|
|
Chemical Data
|
|
SMILES:
|
CCCCCCCCCCCCCCOCC(CO)OCCCCCCCCCCCCCC
|
|
InChI Key:
|
n/a
|
|
Molecular Formula:
|
C31H64O3
|
|
Molecular Weight:
|
484.8381
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-003-941-156
|
|
CAS Number
|
|
13071-60-8
|
|
IUPAC
|
|
2,3-bis(hexadecyloxy)propan-1-ol
|
|
Chemical Data
|
|
SMILES:
|
CCCCCCCCCCCCCCCCOCC(CO)OCCCCCCCCCCCCCCCC
|
|
InChI Key:
|
YQDJMFFVPVZWNK-UHFFFAOYAC
|
|
Molecular Formula:
|
C35H72O3
|
|
Molecular Weight:
|
540.9444
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-001-769-963
|
|
CAS Number
|
|
4799-67-1
|
|
IUPAC
|
|
3-(benzyloxy)propane-1,2-diol
|
|
Chemical Data
|
|
SMILES:
|
OCC(O)COCc1ccccc1
|
|
InChI Key:
|
LWCIBYRXSHRIAP-UHFFFAOYAS
|
|
Molecular Formula:
|
C10H14O3
|
|
Molecular Weight:
|
182.2164
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-003-846-836
|
|
IUPAC
|
|
9H-fluoren-9-ylmethyl N-(5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-6-hydroxyhexyl)carbamate
|
|
Chemical Data
|
|
SMILES:
|
COc1ccc(cc1)C(OCC(CO)CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)(c1ccccc1)c1ccc(OC)cc1
|
|
InChI Key:
|
IJJDBZXVQQQARK-UHFFFAOYAZ
|
|
Molecular Formula:
|
C43H45NO6
|
|
Molecular Weight:
|
671.8205
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-006-701-073
|
|
Chemical Data
|
|
SMILES:
|
CC(C)(O)C#CC1C=Cc2ccc3C=CC(C#CC(C)(C)O)c4ccc1c2c34 |c:7,13|
|
|
InChI Key:
|
n/a
|
|
Molecular Formula:
|
C26H24O2
|
|
Molecular Weight:
|
368.4676
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-000-005-384
|
|
IUPAC
|
|
N-butyl-2-methylprop-2-enamide
|
|
Chemical Data
|
|
SMILES:
|
CCCCNC(=O)C(C)=C
|
|
InChI Key:
|
VQGWOOIHSXNRPW-UHFFFAOYAZ
|
|
Molecular Formula:
|
C8H15NO
|
|
Molecular Weight:
|
141.2108
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-006-701-074
|
|
Chemical Data
|
|
SMILES:
|
Cl.CCNC(C)(C)C
|
|
InChI Key:
|
n/a
|
|
Molecular Formula:
|
C6H16ClN
|
|
Molecular Weight:
|
137.651
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-006-701-075
|
|
Chemical Data
|
|
SMILES:
|
CCCCCCCCC(CBr)CCCCCC
|
|
InChI Key:
|
n/a
|
|
Molecular Formula:
|
C16H33Br
|
|
Molecular Weight:
|
305.337
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-003-927-118
|
|
CAS Number
|
|
83948-53-2
|
|
IUPAC
|
|
tert-butyl N-(3-bromopropyl)carbamate
|
|
Chemical Data
|
|
SMILES:
|
CC(C)(C)OC(=O)NCCCBr
|
|
InChI Key:
|
IOKGWQZQCNXXLD-UHFFFAOYAN
|
|
Molecular Formula:
|
C8H16BrNO2
|
|
Molecular Weight:
|
238.122
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-006-127-521
|
|
CAS Number
|
|
36847-51-5
|
|
IUPAC
|
|
ethyl 2,4-dibromobutanoate
|
|
Chemical Data
|
|
SMILES:
|
CCOC(=O)C(Br)CCBr
|
|
InChI Key:
|
n/a
|
|
Molecular Formula:
|
C6H10Br2O2
|
|
Molecular Weight:
|
273.95
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-006-701-076
|
|
Chemical Data
|
|
SMILES:
|
C1OC2(CCNCC2)c2cnccc12
|
|
InChI Key:
|
n/a
|
|
Molecular Formula:
|
C11H14N2O
|
|
Molecular Weight:
|
190.2417
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-006-701-077
|
|
Chemical Data
|
|
SMILES:
|
OB(O)c1ccc2-c3ccccc3C3(c4ccccc4-c4ccccc34)c2c1
|
|
InChI Key:
|
n/a
|
|
Molecular Formula:
|
C25H17BO2
|
|
Molecular Weight:
|
360.212
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-000-294-781
|
|
IUPAC
|
|
2-chloro-1,10-phenanthroline
|
|
Chemical Data
|
|
SMILES:
|
Clc1ccc2ccc3cccnc3c2n1
|
|
InChI Key:
|
JHRMQHFRVPVGHL-UHFFFAOYAC
|
|
Molecular Formula:
|
C12H7ClN2
|
|
Molecular Weight:
|
214.65
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-006-701-078
|
|
Chemical Data
|
|
SMILES:
|
CC1(C)c2ccccc2-c2ccc(N)cc12
|
|
InChI Key:
|
n/a
|
|
Molecular Formula:
|
C15H15N
|
|
Molecular Weight:
|
209.2863
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-006-701-079
|
|
Chemical Data
|
|
SMILES:
|
Ic1ccc2n(-c3ccccc3)c3ccccc3c2c1
|
|
InChI Key:
|
n/a
|
|
Molecular Formula:
|
C18H12IN
|
|
Molecular Weight:
|
369.1991
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-006-701-080
|
|
Chemical Data
|
|
SMILES:
|
CC1(C)c2cc(Br)ccc2-c2ccc(I)cc12
|
|
InChI Key:
|
n/a
|
|
Molecular Formula:
|
C15H12BrI
|
|
Molecular Weight:
|
399.064
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-003-986-314
|
|
CAS Number
|
|
122648-99-1
|
|
IUPAC
|
|
9,10-bis(naphthalen-2-yl)anthracene
|
|
Chemical Data
|
|
SMILES:
|
c1ccc2cc(ccc2c1)-c1c2ccccc2c(-c2ccc3ccccc3c2)c2ccccc12
|
|
InChI Key:
|
VIZUPBYFLORCRA-UHFFFAOYAF
|
|
Molecular Formula:
|
C34H22
|
|
Molecular Weight:
|
430.5385
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-006-701-081
|
|
Chemical Data
|
|
SMILES:
|
c1ccc(cc1)-c1ccc(cc1)-c1c2ccccc2c(-c2c3ccccc3c(-c3ccc(cc3)-c3ccccc3)c3ccccc23)c2ccccc12
|
|
InChI Key:
|
n/a
|
|
Molecular Formula:
|
C52H34
|
|
Molecular Weight:
|
658.8264
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-000-139-717
|
|
CAS Number
|
|
403-45-2
|
|
IUPAC
|
|
6-fluoropyridine-3-carboxylic acid
|
|
Chemical Data
|
|
SMILES:
|
OC(=O)c1ccc(F)nc1
|
|
InChI Key:
|
UJDLCTNVHJEBDG-UHFFFAOYAP
|
|
Molecular Formula:
|
C6H4FNO2
|
|
Molecular Weight:
|
141.0999
|
|
|
|
|
|
|
|
|
Compound Number
|
|
MolPort-000-140-071
|
|
CAS Number
|
|
3430-14-6
|
|
IUPAC
|
|
6-methylpyridin-3-amine
|
|
Chemical Data
|
|
SMILES:
|
Cc1ccc(N)cn1
|
|
InChI Key:
|
n/a
|
|
Molecular Formula:
|
C6H8N2
|
|
Molecular Weight:
|
108.1411
|
|
|
|
