PC-Compounds ::= {
{
id {
id cid 7098660
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
element {
s,
o,
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 4,
value -1
},
{
aid 9,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
17,
18,
18,
18,
20,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24
},
aid2 {
12,
13,
16,
19,
25,
25,
10,
16,
33,
11,
16,
34,
19,
22,
49,
24,
51,
52,
53,
11,
12,
26,
13,
27,
14,
28,
29,
30,
15,
31,
32,
17,
35,
36,
18,
37,
38,
19,
39,
40,
21,
23,
41,
42,
22,
43,
44,
47,
48,
24,
45,
46,
25,
50
},
order {
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 6,
top 11,
bottom 12,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 13,
bottom 10,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 14,
bottom 10,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 9,
top 23,
bottom 25,
below 50,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 97581, 10, -4 },
{ 138267, 10, -4 },
{ 81205, 10, -4 },
{ 39424, 10, -4 },
{ 52315, 10, -4 },
{ 12239, 10, -3 },
{ 12239, 10, -3 },
{ 64742, 10, -4 },
{ 26067, 10, -4 },
{ 112879, 10, -4 },
{ 112879, 10, -4 },
{ 103417, 10, -4 },
{ 103417, 10, -4 },
{ 10031, 10, -3 },
{ 90525, 10, -4 },
{ 128267, 10, -4 },
{ 87418, 10, -4 },
{ 77634, 10, -4 },
{ 74527, 10, -4 },
{ 48744, 10, -4 },
{ 5185, 10, -3 },
{ 61635, 10, -4 },
{ 38958, 10, -4 },
{ 35852, 10, -4 },
{ 4253, 10, -3 },
{ 112868, 10, -4 },
{ 112868, 10, -4 },
{ 97292, 10, -4 },
{ 98043, 10, -4 },
{ 105927, 10, -4 },
{ 106448, 10, -4 },
{ 100516, 10, -4 },
{ 124305, 10, -4 },
{ 124305, 10, -4 },
{ 84387, 10, -4 },
{ 9032, 10, -3 },
{ 93557, 10, -4 },
{ 87624, 10, -4 },
{ 71495, 10, -4 },
{ 77428, 10, -4 },
{ 54882, 10, -4 },
{ 48949, 10, -4 },
{ 45712, 10, -4 },
{ 51644, 10, -4 },
{ 3282, 10, -3 },
{ 38753, 10, -4 },
{ 67773, 10, -4 },
{ 61841, 10, -4 },
{ 60601, 10, -4 },
{ 31711, 10, -4 },
{ 2, 10, 0 },
{ 27345, 10, -4 },
{ 24788, 10, -4 }
},
y {
{ -39176, 10, -4 },
{ -39176, 10, -4 },
{ 8955, 10, -4 },
{ 53162, 10, -4 },
{ 41595, 10, -4 },
{ -31085, 10, -4 },
{ -47266, 10, -4 },
{ 3574, 10, -4 },
{ 38276, 10, -4 },
{ -34176, 10, -4 },
{ -44176, 10, -4 },
{ -31128, 10, -4 },
{ -47223, 10, -4 },
{ -21623, 10, -4 },
{ -19561, 10, -4 },
{ -39176, 10, -4 },
{ -10056, 10, -4 },
{ -7993, 10, -4 },
{ 1512, 10, -4 },
{ 24647, 10, -4 },
{ 15141, 10, -4 },
{ 13079, 10, -4 },
{ 26709, 10, -4 },
{ 36214, 10, -4 },
{ 43657, 10, -4 },
{ -25676, 10, -4 },
{ -52676, 10, -4 },
{ -30166, 10, -4 },
{ -50315, 10, -4 },
{ -52892, 10, -4 },
{ -2075, 10, -3 },
{ -15426, 10, -4 },
{ -25189, 10, -4 },
{ -53162, 10, -4 },
{ -20434, 10, -4 },
{ -25757, 10, -4 },
{ -9182, 10, -4 },
{ -3859, 10, -4 },
{ -8867, 10, -4 },
{ -1419, 10, -3 },
{ 2552, 10, -3 },
{ 30843, 10, -4 },
{ 14268, 10, -4 },
{ 8945, 10, -4 },
{ 25835, 10, -4 },
{ 20512, 10, -4 },
{ 13953, 10, -4 },
{ 19276, 10, -4 },
{ -1041, 10, -4 },
{ 31599, 10, -4 },
{ 39555, 10, -4 },
{ 44343, 10, -4 },
{ 32209, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
10,
11,
12,
24
},
aid2 {
26,
27,
14,
9
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 485, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 10
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07BB8004000000000000000000000000001624000000000
00000000160000000000001E04100000000828C5C004810802C000080800019018000000000000
100000818800008240122080001400000C1602A0000198C8808000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothien
o[3,4-d]imidazol-4-yl]pentanoylamino]-2-azaniumyl-hexanoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothie
no[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-2-ammoniohexanoate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]
pentanoylamino]-2-azaniumylhexanoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothien
o[3,4-d]imidazol-4-yl]pentanoylamino]-2-azaniumylhexanoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-6-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexa
hydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-azaniumyl-hexanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-6-[5-[(3aS,4S,6aR)-2-keto-1,3,3a,4,6,6a-hexahydrothie
n[3,4-d]imidazol-4-yl]pentanoylamino]-2-ammonio-hexanoate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-
1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,
19,20,24)/t10-,11-,12-,14-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BAQMYDQNMFBZNA-MNXVOIDGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -18, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "372.18312656"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H28N4O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "372.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1C2C(C(S1)CCCCC(=O)NCCCCC(C(=O)[O-])[NH3+])NC(=O)N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)[O-])[N
H3+])NC(=O)N2"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 163, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "372.18312656"
}
},
count {
heavy-atom 25,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}