PC-Compounds ::= {
{
id {
id cid 44201870
},
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,
83,
84
},
element {
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
21,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
40,
41,
41,
42
},
aid2 {
16,
22,
26,
27,
15,
20,
22,
27,
31,
83,
15,
17,
58,
20,
24,
25,
11,
13,
15,
43,
19,
45,
46,
14,
18,
22,
44,
20,
47,
48,
21,
49,
50,
17,
23,
51,
52,
53,
27,
54,
55,
21,
56,
57,
29,
30,
28,
59,
60,
31,
61,
62,
32,
33,
34,
37,
38,
35,
63,
36,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
39,
76,
39,
77,
40,
78,
41,
79,
80,
42,
81,
42,
82,
84
},
order {
single,
single,
single,
single,
double,
double,
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 13,
bottom 15,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 14,
top 22,
bottom 18,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 23,
bottom 17,
below 51,
parity counterclockwise,
type tetrahedral
},
planar {
left 19,
ltop 11,
lbottom 56,
right 21,
rtop 14,
rbottom 57,
parity same,
type planar
}
},
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,
83,
84
},
conformers {
{
x {
{ 35, 10, -1 },
{ 41924, 10, -4 },
{ 67247, 10, -4 },
{ 88766, 10, -4 },
{ 30517, 10, -4 },
{ 3138, 10, -3 },
{ 89879, 10, -4 },
{ 55, 10, -1 },
{ 9784, 10, -3 },
{ 7173, 10, -3 },
{ 73228, 10, -4 },
{ 47247, 10, -4 },
{ 80526, 10, -4 },
{ 55908, 10, -4 },
{ 64659, 10, -4 },
{ 4, 10, 0 },
{ 5, 10, 0 },
{ 48553, 10, -4 },
{ 73228, 10, -4 },
{ 89044, 10, -4 },
{ 64568, 10, -4 },
{ 37588, 10, -4 },
{ 35, 10, -1 },
{ 106358, 10, -4 },
{ 98119, 10, -4 },
{ 33991, 10, -4 },
{ 40619, 10, -4 },
{ 115154, 10, -4 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 89601, 10, -4 },
{ 26057, 10, -4 },
{ 40078, 10, -4 },
{ 27903, 10, -4 },
{ 2, 10, 0 },
{ 35, 10, -1 },
{ 123672, 10, -4 },
{ 115432, 10, -4 },
{ 25, 10, -1 },
{ 132468, 10, -4 },
{ 124228, 10, -4 },
{ 132746, 10, -4 },
{ 77275, 10, -4 },
{ 52808, 10, -4 },
{ 78267, 10, -4 },
{ 67045, 10, -4 },
{ 76675, 10, -4 },
{ 84642, 10, -4 },
{ 51922, 10, -4 },
{ 59893, 10, -4 },
{ 431, 10, -2 },
{ 55826, 10, -4 },
{ 48923, 10, -4 },
{ 54466, 10, -4 },
{ 51415, 10, -4 },
{ 78598, 10, -4 },
{ 64568, 10, -4 },
{ 51226, 10, -4 },
{ 110209, 10, -4 },
{ 102242, 10, -4 },
{ 1004, 10, -2 },
{ 104192, 10, -4 },
{ 219, 10, -2 },
{ 462, 10, -2 },
{ 87319, 10, -4 },
{ 83527, 10, -4 },
{ 29832, 10, -4 },
{ 21139, 10, -4 },
{ 22283, 10, -4 },
{ 44997, 10, -4 },
{ 43853, 10, -4 },
{ 3516, 10, -3 },
{ 22984, 10, -4 },
{ 24129, 10, -4 },
{ 32822, 10, -4 },
{ 138, 10, -2 },
{ 381, 10, -2 },
{ 123499, 10, -4 },
{ 110151, 10, -4 },
{ 219, 10, -2 },
{ 137749, 10, -4 },
{ 124401, 10, -4 },
{ 95333, 10, -4 },
{ 1382, 10, -2 }
},
y {
{ -3446, 10, -4 },
{ 34718, 10, -4 },
{ -33014, 10, -4 },
{ -5805, 10, -4 },
{ 13284, 10, -4 },
{ 20977, 10, -4 },
{ -4579, 10, -3 },
{ -20766, 10, -4 },
{ -20558, 10, -4 },
{ -16284, 10, -4 },
{ -6199, 10, -4 },
{ 8801, 10, -4 },
{ -21041, 10, -4 },
{ 3801, 10, -4 },
{ -23355, 10, -4 },
{ -12106, 10, -4 },
{ -12106, 10, -4 },
{ 18716, 10, -4 },
{ 3801, 10, -4 },
{ -15801, 10, -4 },
{ 8801, 10, -4 },
{ 6213, 10, -4 },
{ -20766, 10, -4 },
{ -15319, 10, -4 },
{ -30554, 10, -4 },
{ 40806, 10, -4 },
{ 24804, 10, -4 },
{ -20076, 10, -4 },
{ -20766, 10, -4 },
{ -29427, 10, -4 },
{ -35794, 10, -4 },
{ 46893, 10, -4 },
{ 48739, 10, -4 },
{ 32872, 10, -4 },
{ -29427, 10, -4 },
{ -38087, 10, -4 },
{ -14837, 10, -4 },
{ -30072, 10, -4 },
{ -38087, 10, -4 },
{ -19594, 10, -4 },
{ -34829, 10, -4 },
{ -2959, 10, -3 },
{ -1351, 10, -3 },
{ 11544, 10, -4 },
{ -9811, 10, -4 },
{ -5742, 10, -4 },
{ -25899, 10, -4 },
{ -25677, 10, -4 },
{ -948, 10, -4 },
{ -948, 10, -4 },
{ -17476, 10, -4 },
{ -9986, 10, -4 },
{ -6, 10, -1 },
{ 16852, 10, -4 },
{ 24215, 10, -4 },
{ 6901, 10, -4 },
{ 15002, 10, -4 },
{ -25685, 10, -4 },
{ -10461, 10, -4 },
{ -10683, 10, -4 },
{ -36319, 10, -4 },
{ -29308, 10, -4 },
{ -15397, 10, -4 },
{ -29427, 10, -4 },
{ -30029, 10, -4 },
{ -3704, 10, -3 },
{ 51812, 10, -4 },
{ 50668, 10, -4 },
{ 41974, 10, -4 },
{ 44965, 10, -4 },
{ 53658, 10, -4 },
{ 52514, 10, -4 },
{ 36646, 10, -4 },
{ 27953, 10, -4 },
{ 29098, 10, -4 },
{ -29427, 10, -4 },
{ -43456, 10, -4 },
{ -864, 10, -3 },
{ -33321, 10, -4 },
{ -43456, 10, -4 },
{ -16346, 10, -4 },
{ -41027, 10, -4 },
{ -48739, 10, -4 },
{ -3254, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
12,
16,
23,
23,
28,
28,
29,
30,
35,
36,
37,
38,
40,
41
},
aid2 {
13,
18,
23,
29,
30,
37,
38,
35,
36,
39,
39,
40,
41,
42,
42
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 916, 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 7
},
{
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 11
},
{
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 '00000371F07F38000000000000000000000000000000000000003060
00000000000000014000001E00100800000D54E19806320883C00600880221D218008200002000
00088881080C880A363280B11987300864D60198A807DFC0A00E00000000000000000000000000
000000000000000000'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 "tert-butyl
2-[(2S,6S,8Z,11R)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-ethyl]-5,12-dioxo-
2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate"
},
{
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 "2-[(2S,6S,8Z,11R)-6-[2-[2-hydroxyethyl-(phenylmethyl)amino
]-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetic acid
tert-butyl ester"
},
{
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 "tert-butyl
2-[(2S,6S,8Z,11R)-6-[2-[benzyl(2-hydroxyethyl)ami
no]-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate"
},
{
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 "tert-butyl
2-[(2S,6S,8Z,11R)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,12-dioxo-2
-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate"
},
{
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 "tert-butyl
2-[(2S,6S,8Z,11R)-6-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxidanylidene-e
thyl]-5,12-bis(oxidanylidene)-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]ethano
ate"
},
{
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 "2-[(2S,6S,8Z,11R)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-ket
o-ethyl]-5,12-diketo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetic acid
tert-butyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C33H42N2O7/c1-33(2,3)42-30(38)21-27-17-11-10-16-2
6(20-29(37)35(18-19-36)23-24-12-6-4-7-13-24)31(39)34-22-28(41-32(27)40)25-14-8
-5-9-15-25/h4-15,26-28,36H,16-23H2,1-3H3,(H,34,39)/b11-10-/t26-,27+,28+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CPRMAVMOQLKVPF-IAPWYIPISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 31, 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 "578.29920168"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H42N2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "578.7"
},
{
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)(C)OC(=O)CC1CC=CCC(C(=O)NCC(OC1=O)C2=CC=CC=C2)CC(=O)N
(CCO)CC3=CC=CC=C3"
},
{
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)(C)OC(=O)C[C@H]1C/C=C\C[C@H](C(=O)NC[C@@H](OC1=O)C2=C
C=CC=C2)CC(=O)N(CCO)CC3=CC=CC=C3"
},
{
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 { 122, 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 "578.29920168"
}
},
count {
heavy-atom 42,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}