PC-Compounds ::= {
{
id {
id cid 59090873
},
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,
80,
81,
82
},
element {
ac,
cl,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
25,
25,
25,
26,
26,
27,
27,
28,
29,
29,
29,
30,
30,
30,
32,
32,
33,
33,
34,
34,
35,
35,
37,
38,
38,
39,
40,
40,
41,
42,
42,
42,
43,
43,
43
},
aid2 {
4,
36,
21,
25,
27,
71,
23,
24,
31,
74,
31,
37,
42,
39,
43,
16,
17,
23,
20,
24,
26,
14,
15,
19,
44,
16,
45,
46,
17,
47,
48,
49,
50,
51,
52,
20,
27,
29,
30,
31,
53,
54,
55,
56,
22,
24,
57,
23,
58,
59,
28,
32,
60,
28,
33,
61,
62,
34,
63,
64,
65,
66,
67,
68,
37,
38,
35,
69,
36,
70,
36,
72,
39,
40,
73,
41,
41,
75,
76,
77,
78,
79,
80,
81,
82
},
order {
complex,
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
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,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 3,
top 24,
bottom 22,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 28,
bottom 32,
below 60,
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,
80,
81,
82
},
conformers {
{
x {
{ 107373, 10, -4 },
{ 141647, 10, -4 },
{ 97439, 10, -4 },
{ 11032, 10, -3 },
{ 831, 10, -2 },
{ 8813, 10, -3 },
{ 231, 10, -2 },
{ 381, 10, -2 },
{ 1263, 10, -2 },
{ 13075, 10, -3 },
{ 681, 10, -2 },
{ 107188, 10, -4 },
{ 481, 10, -2 },
{ 531, 10, -2 },
{ 531, 10, -2 },
{ 631, 10, -2 },
{ 631, 10, -2 },
{ 106466, 10, -4 },
{ 381, 10, -2 },
{ 109413, 10, -4 },
{ 931, 10, -2 },
{ 831, 10, -2 },
{ 781, 10, -2 },
{ 97439, 10, -4 },
{ 107188, 10, -4 },
{ 115006, 10, -4 },
{ 103518, 10, -4 },
{ 115006, 10, -4 },
{ 116022, 10, -4 },
{ 9691, 10, -3 },
{ 331, 10, -2 },
{ 109413, 10, -4 },
{ 123946, 10, -4 },
{ 123946, 10, -4 },
{ 133007, 10, -4 },
{ 133007, 10, -4 },
{ 118969, 10, -4 },
{ 102083, 10, -4 },
{ 121194, 10, -4 },
{ 104308, 10, -4 },
{ 113864, 10, -4 },
{ 135855, 10, -4 },
{ 132975, 10, -4 },
{ 45, 10, -1 },
{ 54177, 10, -4 },
{ 47274, 10, -4 },
{ 47274, 10, -4 },
{ 54177, 10, -4 },
{ 68926, 10, -4 },
{ 62023, 10, -4 },
{ 62023, 10, -4 },
{ 68926, 10, -4 },
{ 32274, 10, -4 },
{ 39177, 10, -4 },
{ 114356, 10, -4 },
{ 103218, 10, -4 },
{ 89801, 10, -4 },
{ 77274, 10, -4 },
{ 84177, 10, -4 },
{ 101178, 10, -4 },
{ 98001, 10, -4 },
{ 99775, 10, -4 },
{ 114195, 10, -4 },
{ 121947, 10, -4 },
{ 117849, 10, -4 },
{ 98738, 10, -4 },
{ 90986, 10, -4 },
{ 95083, 10, -4 },
{ 123874, 10, -4 },
{ 123874, 10, -4 },
{ 116365, 10, -4 },
{ 138364, 10, -4 },
{ 96158, 10, -4 },
{ 2, 10, 0 },
{ 99763, 10, -4 },
{ 115243, 10, -4 },
{ 137683, 10, -4 },
{ 14178, 10, -3 },
{ 134028, 10, -4 },
{ 13902, 10, -3 },
{ 134355, 10, -4 },
{ 126931, 10, -4 }
},
y {
{ -5168, 10, -3 },
{ 15543, 10, -4 },
{ 14312, 10, -4 },
{ -42124, 10, -4 },
{ 22622, 10, -4 },
{ -7361, 10, -4 },
{ 22622, 10, -4 },
{ 31283, 10, -4 },
{ 22432, 10, -4 },
{ 41931, 10, -4 },
{ 13962, 10, -4 },
{ -5933, 10, -4 },
{ 13962, 10, -4 },
{ 22622, 10, -4 },
{ 5302, 10, -4 },
{ 22622, 10, -4 },
{ 5302, 10, -4 },
{ -25238, 10, -4 },
{ 13962, 10, -4 },
{ -15682, 10, -4 },
{ 5302, 10, -4 },
{ 5302, 10, -4 },
{ 13962, 10, -4 },
{ -3708, 10, -4 },
{ 16537, 10, -4 },
{ 302, 10, -4 },
{ -34794, 10, -4 },
{ 10302, 10, -4 },
{ -28185, 10, -4 },
{ -2229, 10, -3 },
{ 22622, 10, -4 },
{ 26286, 10, -4 },
{ -5045, 10, -4 },
{ 15649, 10, -4 },
{ 94, 10, -4 },
{ 1051, 10, -3 },
{ 29234, 10, -4 },
{ 33088, 10, -4 },
{ 38983, 10, -4 },
{ 42837, 10, -4 },
{ 45785, 10, -4 },
{ 2538, 10, -3 },
{ 5168, 10, -3 },
{ 19332, 10, -4 },
{ 28728, 10, -4 },
{ 24743, 10, -4 },
{ 3182, 10, -4 },
{ -804, 10, -4 },
{ 24743, 10, -4 },
{ 28728, 10, -4 },
{ -804, 10, -4 },
{ 3182, 10, -4 },
{ 11842, 10, -4 },
{ 7856, 10, -4 },
{ -19426, 10, -4 },
{ -1545, 10, -3 },
{ 10552, 10, -4 },
{ 3182, 10, -4 },
{ -804, 10, -4 },
{ 22547, 10, -4 },
{ -31965, 10, -4 },
{ -39736, 10, -4 },
{ -3411, 10, -3 },
{ -30012, 10, -4 },
{ -2226, 10, -3 },
{ -16366, 10, -4 },
{ -20463, 10, -4 },
{ -28215, 10, -4 },
{ -11244, 10, -4 },
{ 21848, 10, -4 },
{ -40744, 10, -4 },
{ -3027, 10, -4 },
{ 3126, 10, -3 },
{ 27992, 10, -4 },
{ 47054, 10, -4 },
{ 51829, 10, -4 },
{ 19455, 10, -4 },
{ 27207, 10, -4 },
{ 31304, 10, -4 },
{ 503, 10, -2 },
{ 57724, 10, -4 },
{ 5306, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
21,
25,
26,
26,
28,
32,
32,
33,
34,
35,
37,
38,
39,
40
},
aid2 {
22,
60,
28,
33,
34,
37,
38,
35,
36,
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 949, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 10
},
{
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 "2021.05.07"
},
value binary '00000371F07B3C000400000000000000000000000000000000003C60
80000580000000014000001E02000800000F1EE1982632CE83000600880225D258028208002127
000888014EEE880F3736C5B39F87702A67E611DAE807DDD1F30E00004120000A40000000824000
148000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "actinium;2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)
-1-(3-hydroxy-2,2-dimethyl-propyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-pi
peridyl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "actinium;2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)
-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-
4-piperidinyl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "actinium;2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-di
methoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazep
in-3-yl]acetyl]piperidin-4-yl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "actinium;2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)
-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperi
din-4-yl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "actinium;2-[1-[2-[(3R,5S)-7-chloranyl-5-(2,3-dimethoxyphen
yl)-1-(2,2-dimethyl-3-oxidanyl-propyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-y
l]ethanoyl]piperidin-4-yl]ethanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "actinium;2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)
-1-(3-hydroxy-2,2-dimethyl-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]-4-p
iperidyl]acetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C31H39ClN2O8.Ac/c1-31(2,18-35)17-34-23-9-8-20(32)
15-22(23)28(21-6-5-7-24(40-3)29(21)41-4)42-25(30(34)39)16-26(36)33-12-10-19(11
-13-33)14-27(37)38;/h5-9,15,19,25,28,35H,10-14,16-18H2,1-4H3,(H,37,38);/t25-,2
8-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OSGYLJFLCMIMFG-CUJAVGEGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "829.26724"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H39AcClN2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "830.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(CC3)CC(=O)
O)C4=C(C(=CC=C4)OC)OC)CO.[Ac]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=O)N3CCC(C
C3)CC(=O)O)C4=C(C(=CC=C4)OC)OC)CO.[Ac]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 126, 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 "829.26724"
}
},
count {
heavy-atom 43,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}