PC-Compounds ::= {
{
id {
id cid 71571532
},
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,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
5,
6,
7,
8,
8,
9,
9,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
30,
30,
30,
31,
31,
31,
32,
32,
35,
35,
36,
36,
39,
39,
40,
40
},
aid2 {
42,
29,
70,
29,
33,
71,
34,
72,
33,
34,
37,
75,
38,
76,
37,
38,
17,
23,
25,
18,
26,
27,
24,
30,
31,
41,
42,
77,
42,
78,
79,
18,
19,
43,
20,
44,
21,
45,
46,
22,
47,
48,
22,
49,
50,
51,
52,
24,
53,
54,
28,
55,
29,
56,
57,
33,
58,
59,
34,
60,
61,
32,
62,
63,
37,
64,
65,
38,
66,
67,
35,
36,
39,
68,
40,
69,
41,
73,
41,
74
},
order {
double,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 12,
top 19,
bottom 18,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 13,
top 20,
bottom 17,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 14,
top 23,
bottom 28,
below 55,
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,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79
},
conformers {
{
x {
{ 103312, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 77331, 10, -4 },
{ 111972, 10, -4 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 6538, 10, -3 },
{ 5135, 10, -3 },
{ 74776, 10, -4 },
{ 70791, 10, -4 },
{ 45244, 10, -4 },
{ 4923, 10, -3 },
{ 70791, 10, -4 },
{ 74776, 10, -4 },
{ 56025, 10, -4 },
{ 63996, 10, -4 },
{ 72656, 10, -4 },
{ 64685, 10, -4 },
{ 77331, 10, -4 },
{ 45244, 10, -4 },
{ 4923, 10, -3 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 71225, 10, -4 },
{ 7521, 10, -3 },
{ 92097, 10, -4 },
{ 88112, 10, -4 },
{ 90666, 10, -4 },
{ 98637, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 94651, 10, -4 },
{ 108681, 10, -4 },
{ 71962, 10, -4 },
{ 117341, 10, -4 },
{ 117341, 10, -4 },
{ 120632, 10, -4 },
{ 126002, 10, -4 }
},
y {
{ -3595, 10, -3 },
{ 2905, 10, -3 },
{ 2905, 10, -3 },
{ -2095, 10, -3 },
{ 2405, 10, -3 },
{ -2095, 10, -3 },
{ 905, 10, -3 },
{ 3905, 10, -3 },
{ 905, 10, -3 },
{ 2405, 10, -3 },
{ 2405, 10, -3 },
{ 905, 10, -3 },
{ -95, 10, -3 },
{ 1405, 10, -3 },
{ -2095, 10, -3 },
{ -3595, 10, -3 },
{ -95, 10, -3 },
{ -595, 10, -3 },
{ -595, 10, -3 },
{ -1595, 10, -3 },
{ -1595, 10, -3 },
{ -2095, 10, -3 },
{ 1405, 10, -3 },
{ 905, 10, -3 },
{ 1405, 10, -3 },
{ -595, 10, -3 },
{ 905, 10, -3 },
{ -95, 10, -3 },
{ 2405, 10, -3 },
{ 2405, 10, -3 },
{ 905, 10, -3 },
{ -595, 10, -3 },
{ -1595, 10, -3 },
{ 1405, 10, -3 },
{ -1595, 10, -3 },
{ -95, 10, -3 },
{ 2905, 10, -3 },
{ 1405, 10, -3 },
{ -2095, 10, -3 },
{ -595, 10, -3 },
{ -1595, 10, -3 },
{ -3095, 10, -3 },
{ 215, 10, -3 },
{ 25, 10, -3 },
{ -7027, 10, -4 },
{ -124, 10, -4 },
{ -14873, 10, -4 },
{ -21776, 10, -4 },
{ -21776, 10, -4 },
{ -14873, 10, -4 },
{ -257, 10, -2 },
{ -257, 10, -2 },
{ 188, 10, -2 },
{ 188, 10, -2 },
{ 1525, 10, -3 },
{ 15127, 10, -4 },
{ 8224, 10, -4 },
{ -124, 10, -4 },
{ -7027, 10, -4 },
{ 7973, 10, -4 },
{ 14876, 10, -4 },
{ 127, 10, -4 },
{ -6776, 10, -4 },
{ 22973, 10, -4 },
{ 29876, 10, -4 },
{ 4301, 10, -4 },
{ 4301, 10, -4 },
{ -1905, 10, -3 },
{ 525, 10, -3 },
{ 3525, 10, -3 },
{ -1785, 10, -3 },
{ 2715, 10, -3 },
{ -2715, 10, -3 },
{ -285, 10, -3 },
{ 4215, 10, -3 },
{ 1215, 10, -3 },
{ -1785, 10, -3 },
{ -4215, 10, -3 },
{ -3285, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
18,
24,
32,
32,
35,
36,
39,
40
},
aid2 {
12,
13,
14,
35,
36,
39,
40,
41,
41
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 945, 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 14
},
{
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 7
},
{
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 18
},
{
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 '00000371F07BBC004000000000000000000000000000000000003060
00000000000000010000001E04100800000C28C1980431C883C002008C0224D248008200002102
090888008864888A6022C091B1942008609002D8C8271080800E08000000000000001000000000
000040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(carbamothioylam
ino)phenyl]propyl]-[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic
acid"
},
{
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 "2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(carbamothioylam
ino)phenyl]propyl]-[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic
acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(carbamot
hioylamino)phenyl]propyl]-[(1S,2S)-2-[bis(carboxymethyl)amino]cy
clohexyl]amino]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(carbamothioylam
ino)phenyl]propyl]-[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic
acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[[(2R)-2-[bis(2-hydroxy-2-oxoethyl)amino]-3-[4-(carbamot
hioylamino)phenyl]propyl]-[(1S,2S)-2-[bis(2-hydroxy-2-oxoethyl)amino]cyclohexy
l]amino]ethanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2
-[bis(carboxymethyl)amino]-3-(4-thioureidophenyl)propyl]amino]acetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C26H37N5O10S/c27-26(42)28-17-7-5-16(6-8-17)9-18(2
9(11-21(32)33)12-22(34)35)10-30(13-23(36)37)19-3-1-2-4-20(19)31(14-24(38)39)15
-25(40)41/h5-8,18-20H,1-4,9-15H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)
(H3,27,28,42)/t18-,19+,20+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CFXNVIPCBWXPLJ-AABGKKOBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "611.22611357"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H37N5O10S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "611.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CCC(C(C1)N(CC(CC2=CC=C(C=C2)NC(=S)N)N(CC(=O)O)CC(=O)O)CC
(=O)O)N(CC(=O)O)CC(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CC[C@@H]([C@H](C1)N(C[C@@H](CC2=CC=C(C=C2)NC(=S)N)N(CC(=
O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O"
},
{
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 { 266, 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 "611.22611357"
}
},
count {
heavy-atom 42,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}