PC-Compounds ::= {
{
id {
id cid 122180
},
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
},
element {
s,
s,
o,
o,
o,
o,
o,
o,
o,
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,
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
},
charge {
{
aid 4,
value -1
},
{
aid 10,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
7,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
35,
36,
37,
37,
38,
39,
39,
40,
40,
41,
41
},
aid2 {
4,
5,
6,
38,
7,
8,
9,
42,
18,
19,
72,
12,
22,
24,
13,
23,
27,
14,
16,
15,
17,
18,
20,
19,
21,
30,
35,
31,
36,
25,
26,
28,
43,
44,
29,
45,
46,
28,
47,
48,
29,
49,
50,
32,
51,
52,
34,
35,
34,
36,
33,
53,
54,
55,
56,
57,
58,
32,
59,
60,
33,
61,
62,
63,
64,
65,
66,
37,
67,
68,
38,
39,
40,
41,
69,
42,
70,
42,
71
},
order {
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
double,
single,
double,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 67326, 10, -4 },
{ 101965, 10, -4 },
{ 49174, 10, -4 },
{ 72426, 10, -4 },
{ 58724, 10, -4 },
{ 62226, 10, -4 },
{ 110682, 10, -4 },
{ 106864, 10, -4 },
{ 97065, 10, -4 },
{ 29787, 10, -4 },
{ 67095, 10, -4 },
{ 39531, 10, -4 },
{ 66934, 10, -4 },
{ 39615, 10, -4 },
{ 58274, 10, -4 },
{ 48928, 10, -4 },
{ 75594, 10, -4 },
{ 49094, 10, -4 },
{ 58274, 10, -4 },
{ 29961, 10, -4 },
{ 49174, 10, -4 },
{ 2, 10, 0 },
{ 58114, 10, -4 },
{ 30156, 10, -4 },
{ 58114, 10, -4 },
{ 66934, 10, -4 },
{ 75866, 10, -4 },
{ 20087, 10, -4 },
{ 49094, 10, -4 },
{ 48898, 10, -4 },
{ 84189, 10, -4 },
{ 39611, 10, -4 },
{ 84323, 10, -4 },
{ 67095, 10, -4 },
{ 58282, 10, -4 },
{ 75594, 10, -4 },
{ 75812, 10, -4 },
{ 75928, 10, -4 },
{ 84414, 10, -4 },
{ 84645, 10, -4 },
{ 93132, 10, -4 },
{ 93247, 10, -4 },
{ 26061, 10, -4 },
{ 34043, 10, -4 },
{ 47129, 10, -4 },
{ 43057, 10, -4 },
{ 17864, 10, -4 },
{ 139, 10, -2 },
{ 54141, 10, -4 },
{ 62124, 10, -4 },
{ 28187, 10, -4 },
{ 2402, 10, -3 },
{ 72045, 10, -4 },
{ 79992, 10, -4 },
{ 13971, 10, -4 },
{ 18042, 10, -4 },
{ 42993, 10, -4 },
{ 46958, 10, -4 },
{ 55003, 10, -4 },
{ 51051, 10, -4 },
{ 90305, 10, -4 },
{ 86278, 10, -4 },
{ 43661, 10, -4 },
{ 35711, 10, -4 },
{ 8657, 10, -3 },
{ 90409, 10, -4 },
{ 63687, 10, -4 },
{ 80964, 10, -4 },
{ 84342, 10, -4 },
{ 84717, 10, -4 },
{ 98465, 10, -4 },
{ 116015, 10, -4 }
},
y {
{ 24108, 10, -4 },
{ 23707, 10, -4 },
{ -6237, 10, -4 },
{ 3271, 10, -3 },
{ 29208, 10, -4 },
{ 15506, 10, -4 },
{ 28607, 10, -4 },
{ 1499, 10, -3 },
{ 32425, 10, -4 },
{ 26034, 10, -4 },
{ -36721, 10, -4 },
{ 20308, 10, -4 },
{ -26306, 10, -4 },
{ 9458, 10, -4 },
{ -21306, 10, -4 },
{ 25733, 10, -4 },
{ -21306, 10, -4 },
{ 4179, 10, -4 },
{ -11306, 10, -4 },
{ 3583, 10, -4 },
{ -26374, 10, -4 },
{ 20383, 10, -4 },
{ -41998, 10, -4 },
{ 36812, 10, -4 },
{ 9387, 10, -4 },
{ -6306, 10, -4 },
{ -41348, 10, -4 },
{ 9082, 10, -4 },
{ -3679, 10, -3 },
{ 36517, 10, -4 },
{ -26254, 10, -4 },
{ 41998, 10, -4 },
{ -3617, 10, -3 },
{ 4109, 10, -4 },
{ 20236, 10, -4 },
{ -11306, 10, -4 },
{ 9009, 10, -4 },
{ 19008, 10, -4 },
{ 3909, 10, -4 },
{ 23908, 10, -4 },
{ 8809, 10, -4 },
{ 18808, 10, -4 },
{ -1238, 10, -4 },
{ -1084, 10, -4 },
{ -20521, 10, -4 },
{ -27388, 10, -4 },
{ 26204, 10, -4 },
{ 19275, 10, -4 },
{ -46758, 10, -4 },
{ -46727, 10, -4 },
{ 42691, 10, -4 },
{ 35919, 10, -4 },
{ -46231, 10, -4 },
{ -45976, 10, -4 },
{ 10096, 10, -4 },
{ 3229, 10, -4 },
{ -35682, 10, -4 },
{ -42611, 10, -4 },
{ 35432, 10, -4 },
{ 42331, 10, -4 },
{ -27272, 10, -4 },
{ -20416, 10, -4 },
{ 46693, 10, -4 },
{ 46818, 10, -4 },
{ -41948, 10, -4 },
{ -34985, 10, -4 },
{ 23273, 10, -4 },
{ -8206, 10, -4 },
{ -2291, 10, -4 },
{ 30107, 10, -4 },
{ 5647, 10, -4 },
{ 25445, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
13,
14,
15,
16,
17,
18,
19,
25,
26,
37,
37,
38,
39,
40,
41
},
aid2 {
14,
16,
15,
17,
18,
19,
35,
36,
25,
26,
35,
36,
38,
39,
40,
41,
42,
42
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 145, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371E07B38006000000000000000000000000000000000003C78
81020000000000B14000001E04000800000C0CC1D80430C783000482A00324624470C208402120
000888182C4C980C2622C4B19B863828E6C019C8E80790D0E30E38000202400E00007000040480
1C0000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15
.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-5-sulfo-be
nzenesulfonate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15
.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-5-sulfoben
zenesulfonate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.
02,17.04,15.023,27.013,28]octacosa
-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-5-sulfobenzenesulfonate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15
.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-5-sulfoben
zenesulfonate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15
.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-5-sulfo-be
nzenesulfonate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15
.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-5-sulfo-be
sylate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C31H30N2O7S2/c34-41(35,36)20-9-10-21(26(17-20)42(
37,38)39)27-24-15-18-5-1-11-32-13-3-7-22(28(18)32)30(24)40-31-23-8-4-14-33-12-
2-6-19(29(23)33)16-25(27)31/h9-10,15-17H,1-8,11-14H2,(H-,34,35,36,37,38,39)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "COIVODZMVVUETJ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 22, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "606.14944365"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C31H30N2O7S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "606.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(
C=C(C=C8)S(=O)(=O)O)S(=O)(=O)[O-])CCC7"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(
C=C(C=C8)S(=O)(=O)O)S(=O)(=O)[O-])CCC7"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 144, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "606.14944365"
}
},
count {
heavy-atom 42,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}