9937660
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12.106
2.5878
6.0148
2
13.8495
3.7634
10.4088
10.4204
11.3264
4.1701
2.7688
3.5823
2.181
4.3511
5.3457
5.8457
6.9283
6.8238
7.7944
8.6604
9.5264
7.7944
9.5264
8.6604
10.4204
11.269
11.3264
11.2574
12.1407
12.9894
12.1176
13.0009
14.7213
15.5815
15.5699
16.4532
16.4301
17.3134
17.3018
2.9397
2.2116
4.6008
4.6841
1.7504
1.667
3.4114
4.1396
4.522
3.7939
5.5935
7.2846
8.6604
7.2574
8.6604
9.8683
11.8622
10.7169
12.1479
13.5414
15.1253
14.3283
15.0294
16.4604
16.4229
17.8539
17.8352
-2.7695
-1.374
1.6916
-2.183
-1.7896
0.244
0.2503
3.3196
1.7641
-0.6695
0.3485
-1.4786
-0.4605
1.053
0.9485
0.0825
1.2849
0.2904
1.7849
1.2849
1.7849
2.7849
2.7849
3.2849
1.2502
-0.2597
2.8057
-1.2596
0.2303
-1.2796
-1.7696
-0.2797
-1.2997
-1.8096
-2.8096
-1.3197
-3.3196
-1.8297
-2.8296
0.9445
0.6203
-1.1155
-0.3228
-0.0145
-0.8072
-2.0745
-1.7504
1.649
1.3248
-0.4839
-0.1245
0.6649
3.0949
3.9049
-0.0535
3.1178
-1.5634
0.8502
0.0241
-0.8294
-0.8201
-3.1134
-0.6997
-3.9395
-1.5259
-3.1458
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
794
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB0004400000000000000000000000001200000003C78C1020000000000B1FC00001E06100000000C0EE5DE26B5F6F7C8144AA803A6736440C288293527F009D821BE6FD88E2EF3C5FFFB873D28ECD013F8E9A7B8D9F39E08400200020208001080040004041000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(4-benzyloxy-3-chloro-phenyl)-6-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-2-furyl]quinazolin-4-amine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(3-chloro-4-phenylmethoxyphenyl)-6-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-2-furanyl]-4-quinazolinamine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(3-chloro-4-phenylmethoxyphenyl)-6-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]quinazolin-4-amine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(3-chloranyl-4-phenylmethoxy-phenyl)-6-[5-[(1-oxidanylidene-1,4-thiazinan-4-yl)methyl]furan-2-yl]quinazolin-4-amine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(4-benzoxy-3-chloro-phenyl)-[6-[5-[(1-keto-1,4-thiazinan-4-yl)methyl]-2-furyl]quinazolin-4-yl]amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C30H27ClN4O3S/c31-26-17-23(7-10-29(26)37-19-21-4-2-1-3-5-21)34-30-25-16-22(6-9-27(25)32-20-33-30)28-11-8-24(38-28)18-35-12-14-39(36)15-13-35/h1-11,16-17,20H,12-15,18-19H2,(H,32,33,34)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
BDCAOKLPNVNFEL-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
558.149239
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C30H27ClN4O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
559.07838
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CS(=O)CCN1CC2=CC=C(O2)C3=CC4=C(C=C3)N=CN=C4NC5=CC(=C(C=C5)OCC6=CC=CC=C6)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CS(=O)CCN1CC2=CC=C(O2)C3=CC4=C(C=C3)N=CN=C4NC5=CC(=C(C=C5)OCC6=CC=CC=C6)Cl
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
99.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
558.149239
39
0
0
0
0
0
0
0
1
3