PC-Compounds ::= {
{
id {
id cid 56668405
},
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
},
element {
br,
o,
o,
o,
o,
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,
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,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
28,
29,
29,
29,
30,
30,
31,
31,
31,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
27,
10,
22,
9,
31,
19,
57,
28,
75,
13,
20,
23,
8,
12,
13,
14,
10,
16,
17,
10,
11,
15,
36,
12,
19,
37,
38,
39,
18,
40,
15,
41,
42,
43,
44,
20,
45,
46,
21,
22,
21,
47,
48,
24,
26,
49,
50,
27,
28,
25,
51,
52,
33,
34,
35,
29,
30,
53,
54,
55,
56,
32,
32,
30,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74
},
order {
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,
double,
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
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 13,
bottom 12,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 10,
bottom 16,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 3,
top 10,
bottom 11,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 9,
bottom 8,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 19,
bottom 12,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 7,
bottom 18,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 4,
top 24,
bottom 11,
below 26,
parity counterclockwise,
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
},
conformers {
{
x {
{ 262, 10, -2 },
{ 50395, 10, -4 },
{ 78466, 10, -4 },
{ 54324, 10, -4 },
{ 262, 10, -2 },
{ 60154, 10, -4 },
{ 60154, 10, -4 },
{ 55328, 10, -4 },
{ 69805, 10, -4 },
{ 60154, 10, -4 },
{ 63478, 10, -4 },
{ 67124, 10, -4 },
{ 55328, 10, -4 },
{ 69805, 10, -4 },
{ 74631, 10, -4 },
{ 50503, 10, -4 },
{ 45677, 10, -4 },
{ 45677, 10, -4 },
{ 58901, 10, -4 },
{ 50395, 10, -4 },
{ 40851, 10, -4 },
{ 40851, 10, -4 },
{ 6922, 10, -3 },
{ 64314, 10, -4 },
{ 70098, 10, -4 },
{ 5001, 10, -3 },
{ 312, 10, -2 },
{ 312, 10, -2 },
{ 7584, 10, -3 },
{ 65878, 10, -4 },
{ 87126, 10, -4 },
{ 26374, 10, -4 },
{ 69726, 10, -4 },
{ 59736, 10, -4 },
{ 72722, 10, -4 },
{ 66385, 10, -4 },
{ 55898, 10, -4 },
{ 72565, 10, -4 },
{ 70294, 10, -4 },
{ 6329, 10, -3 },
{ 75631, 10, -4 },
{ 68728, 10, -4 },
{ 7938, 10, -3 },
{ 7938, 10, -3 },
{ 44668, 10, -4 },
{ 56487, 10, -4 },
{ 46754, 10, -4 },
{ 39851, 10, -4 },
{ 51109, 10, -4 },
{ 44205, 10, -4 },
{ 7082, 10, -3 },
{ 75397, 10, -4 },
{ 75923, 10, -4 },
{ 52848, 10, -4 },
{ 44498, 10, -4 },
{ 47173, 10, -4 },
{ 48131, 10, -4 },
{ 81457, 10, -4 },
{ 77448, 10, -4 },
{ 65342, 10, -4 },
{ 59888, 10, -4 },
{ 90226, 10, -4 },
{ 92495, 10, -4 },
{ 84026, 10, -4 },
{ 20174, 10, -4 },
{ 64512, 10, -4 },
{ 73081, 10, -4 },
{ 74939, 10, -4 },
{ 54224, 10, -4 },
{ 56898, 10, -4 },
{ 65249, 10, -4 },
{ 76078, 10, -4 },
{ 77936, 10, -4 },
{ 69366, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 7669, 10, -4 },
{ -24362, 10, -4 },
{ -22707, 10, -4 },
{ -30563, 10, -4 },
{ -26368, 10, -4 },
{ 15726, 10, -4 },
{ -991, 10, -4 },
{ -9349, 10, -4 },
{ -17707, 10, -4 },
{ -17707, 10, -4 },
{ -12781, 10, -4 },
{ -5488, 10, -4 },
{ 7368, 10, -4 },
{ -991, 10, -4 },
{ -9349, 10, -4 },
{ -991, 10, -4 },
{ -9349, 10, -4 },
{ 7368, 10, -4 },
{ -21671, 10, -4 },
{ 1746, 10, -3 },
{ -991, 10, -4 },
{ -17707, 10, -4 },
{ 19946, 10, -4 },
{ -30082, 10, -4 },
{ 29907, 10, -4 },
{ -17095, 10, -4 },
{ -991, 10, -4 },
{ -17707, 10, -4 },
{ 38095, 10, -4 },
{ 38973, 10, -4 },
{ -17707, 10, -4 },
{ -9349, 10, -4 },
{ -3849, 10, -3 },
{ -38973, 10, -4 },
{ -2467, 10, -3 },
{ -23488, 10, -4 },
{ -8934, 10, -4 },
{ -8462, 10, -4 },
{ -16, 10, -3 },
{ 4391, 10, -4 },
{ 113, 10, -3 },
{ 5115, 10, -4 },
{ -13334, 10, -4 },
{ -5364, 10, -4 },
{ 1107, 10, -4 },
{ 631, 10, -4 },
{ 13473, 10, -4 },
{ 9488, 10, -4 },
{ 23619, 10, -4 },
{ 178, 10, -2 },
{ 13956, 10, -4 },
{ 20482, 10, -4 },
{ 27783, 10, -4 },
{ -11583, 10, -4 },
{ -14258, 10, -4 },
{ -22608, 10, -4 },
{ -30861, 10, -4 },
{ 35471, 10, -4 },
{ 44082, 10, -4 },
{ 4515, 10, -3 },
{ 37372, 10, -4 },
{ -23077, 10, -4 },
{ -14607, 10, -4 },
{ -12338, 10, -4 },
{ -9349, 10, -4 },
{ -41846, 10, -4 },
{ -43704, 10, -4 },
{ -35135, 10, -4 },
{ -36135, 10, -4 },
{ -44485, 10, -4 },
{ -41811, 10, -4 },
{ -29883, 10, -4 },
{ -21314, 10, -4 },
{ -19456, 10, -4 },
{ -26368, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
10,
11,
13,
17,
17,
19,
21,
22,
27,
28
},
aid2 {
12,
16,
3,
36,
37,
40,
21,
22,
4,
27,
28,
32,
32
}
}
}
}
}
},
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 { 906, 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 5
},
{
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 5
},
{
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 '00000371F07A38000010000000000000000018000001200000003C60
C1830000160048F10000001E0040080001AF7CE198063206830006008002204200000208002020
040088000E88A80D262286B01B867823A5C0118BBA17F0F0FF0FA01001108018C000D02006A100
358000000000000000'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 "(1S,2S,6R,14R,15R,16R)-9-bromo-5-(cyclopropylmethyl)-16-[(
1R)-1-hydroxy-1,2,2-trimethyl-propyl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.
12,8.01,6.02,14.012,20]icosa-8,10,12(20)-trien-11-ol"
},
{
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 "(1S,2S,6R,14R,15R,16R)-9-bromo-5-(cyclopropylmethyl)-16-[(
2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.
12,8.01,6.02,14.012,20]eicosa-8,10,12(20)-trien-11-ol"
},
{
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 "(1S,2S,6R,14R,15R,16
R)-9-bromo-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbut
an-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8,10,12(20)-trien-11-ol"
},
{
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 "(1S,2S,6R,14R,15R,16R)-9-bromo-5-(cyclopropylmethyl)-16-[(
2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.
12,8.01,6.02,14.012,20]icosa-8,10,12(20)-trien-11-ol"
},
{
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 "(1S,2S,6R,14R,15R,16R)-9-bromanyl-5-(cyclopropylmethyl)-16
-[(2R)-3,3-dimethyl-2-oxidanyl-butan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13
.2.2.12,8.01,6.02,14.012,20]icosa-8,10,12(20)-trien-11-ol"
},
{
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 "(1S,2S,6R,14R,15R,16R)-9-bromo-5-(cyclopropylmethyl)-16-[(
1R)-1-hydroxy-1,2,2-trimethyl-propyl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.
12,8.01,6.02,14.012,20]eicosa-8,10,12(20)-trien-11-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H40BrNO4/c1-25(2,3)26(4,33)20-14-27-8-9-29(20,
34-5)24-28(27)10-11-31(15-16-6-7-16)21(27)12-17-18(30)13-19(32)23(35-24)22(17)
28/h13,16,20-21,24,32-33H,6-12,14-15H2,1-5H3/t20-,21-,24-,26-,27-,28+,29-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SXWDQIUYZZCDCQ-LDFHUFRKSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 57, 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 "545.21407"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H40BrNO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "546.5"
},
{
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)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C(C=C(C(=C56)O4)O)B
r)CC7CC7)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=
C(C=C(C(=C56)O4)O)Br)CC7CC7)OC)(C(C)(C)C)O"
},
{
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 { 622, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "545.21407"
}
},
count {
heavy-atom 35,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}