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8.9282
5.4641
15.7624
11.5082
9.7942
8.0622
12.7354
11.953
3.732
2
6.3301
9.7942
11.5082
12.9195
14.507
4.5981
3.732
2.866
16.1364
9.7942
10.8025
10.8025
8.9282
8.0622
8.0622
8.9282
12.4746
7.1962
13.1803
6.3301
14.1467
14.9226
4.5981
15.5055
5.4641
3.732
2.866
11.6922
5.4641
10.0125
10.5635
7.4516
7.8501
11.3465
7.1962
6.3301
9.7942
14.8889
6.0747
5.6762
2.3291
11.0937
11.5305
12.2907
16.7486
15.9154
4.9272
-0.634
1.366
-1.1296
1.5787
2.866
2.866
0.3755
-2.5206
-1.634
-0.634
-2.134
0.866
-0.8467
-2.2638
-0.1087
-0.134
1.366
0.866
0.6127
-0.134
-0.1381
0.8702
1.366
-0.134
0.866
2.366
-0.5898
1.366
-1.2984
0.866
-1.0416
-1.6725
0.866
-0.1631
-0.634
-0.634
-0.134
-3.486
-1.634
-0.9555
-0.7102
-0.0263
-0.7166
-1.4452
1.986
0.246
3.486
-2.2916
-0.7416
-0.0514
1.176
-3.3243
-4.0846
-3.6477
0.5145
1.192
-1.944
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1240
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
15
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
4
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BFC00600000000000000000000000580160000000204000000000100000018000001E041C0800000C28E5D606A39913FA1208AC032DF2FC0010F0A9610A391B0895B820588A649820CC21141000001602B091200000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(E)-2-[[5,6-dioxo-4-(2-oxoethyl)-1H-1,2,4-triazin-3-yl]sulfanyl]vinyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-[(E)-2-[[5,6-dioxo-4-(2-oxoethyl)-1H-1,2,4-triazin-3-yl]thio]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-[[5,6-dioxo-4-(2-oxoethyl)-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[(E)-2-[[5,6-bis(oxidanylidene)-4-(2-oxidanylideneethyl)-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]amino]-3-[(E)-2-[[5,6-diketo-4-(2-ketoethyl)-1H-1,2,4-triazin-3-yl]thio]vinyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2+,26-10-/t11-,17-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
WJXAHFZIHLTPFR-JLRJEBFFSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-1.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
594.040973
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C20H18N8O8S3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
594.60072
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C=CSC4=NNC(=O)C(=O)N4CC=O)C(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)/C=C/SC4=NNC(=O)C(=O)N4CC=O)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
305
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
594.040973
39
2
2
0
2
2
0
0
1
56