121918
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17
17
8
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6
6
6
6
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6
6
1
1
1
1
1
1
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1
1
1
1
1
1
1
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14
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35
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13
30
9
19
31
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20
34
10
12
26
11
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28
15
29
13
14
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32
18
33
21
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36
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40
1
1
1
1
2
2
1
1
1
1
1
1
1
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1
1
1
1
1
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1
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2
1
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1
9
7
12
10
26
2
1
11
6
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15
29
1
1
1
5
255
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7.2125
8.9942
2.866
3.732
3.732
5.4641
5.4641
4.5981
5.4641
4.5981
4.5981
6.3301
6.3301
7.2241
3.732
7.2241
8.1301
8.1301
4.5981
3.732
3.732
2.866
2.866
2
2
6.001
3.9875
4.386
4.5981
5.4641
6.001
7.2169
8.6659
5.135
2.3291
4.269
2.866
2.866
1.4631
1.4631
-0.2846
2.7742
2.25
3.75
-0.25
2.75
-0.25
-1.75
0.75
1.25
2.25
1.25
2.25
0.7153
2.75
2.7847
1.2292
2.2708
-0.75
-2.25
-3.25
-1.75
-3.75
-2.25
-3.25
0.44
1.3577
0.6674
2.87
3.37
-0.56
3.4046
0.9171
-2.06
2.56
-3.56
-1.13
-4.37
-1.94
-3.56
6
5
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
502
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C07B30000600000000000000000000000000000000003C6080000000000000B14000001E02100800000C2AC1982431C882C00200880224D258008200002107000888818866888A2032C1D3B18460086C9602D8C827BCC8B08E04000000028300000800000005060000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S,4R)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S,4R)-4-[[anilino(oxo)methyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S,4R)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S,4R)-5,7-bis(chloranyl)-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S,4R)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C17H15Cl2N3O3/c18-9-6-11(19)15-12(7-9)21-14(16(23)24)8-13(15)22-17(25)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,23,24)(H2,20,22,25)/t13-,14+/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
UCKHICKHGAOGAP-KGLIPLIRSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
379.049047
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C17H15Cl2N3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
380.2253
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1C(C2=C(C=C(C=C2NC1C(=O)O)Cl)Cl)NC(=O)NC3=CC=CC=C3
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1[C@H](C2=C(C=C(C=C2N[C@@H]1C(=O)O)Cl)Cl)NC(=O)NC3=CC=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
90.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
379.049047
25
2
2
0
0
0
0
0
1
3