PC-Compounds ::= {
{
id {
id cid 54636054
},
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
},
element {
cl,
s,
o,
o,
o,
o,
o,
o,
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,
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,
2,
2,
3,
3,
4,
4,
5,
6,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
21,
21,
21,
22,
23,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
31,
31,
31,
32,
32,
32,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38
},
aid2 {
39,
7,
8,
12,
34,
14,
27,
19,
25,
20,
22,
15,
16,
20,
17,
22,
23,
20,
26,
55,
30,
72,
14,
15,
18,
40,
17,
41,
42,
43,
19,
21,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
24,
56,
57,
58,
25,
28,
29,
31,
32,
59,
60,
61,
62,
30,
63,
33,
64,
33,
65,
66,
67,
68,
69,
70,
71,
35,
36,
37,
73,
38,
74,
39,
75,
39,
76
},
order {
single,
double,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 15,
bottom 18,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 13,
bottom 17,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 9,
top 21,
bottom 19,
below 44,
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,
76
},
conformers {
{
x {
{ 104259, 10, -4 },
{ 104105, 10, -4 },
{ 61225, 10, -4 },
{ 68886, 10, -4 },
{ 32247, 10, -4 },
{ 93104, 10, -4 },
{ 114105, 10, -4 },
{ 94105, 10, -4 },
{ 48978, 10, -4 },
{ 86616, 10, -4 },
{ 3673, 10, -3 },
{ 104067, 10, -4 },
{ 65708, 10, -4 },
{ 68296, 10, -4 },
{ 56049, 10, -4 },
{ 51566, 10, -4 },
{ 77956, 10, -4 },
{ 74368, 10, -4 },
{ 60226, 10, -4 },
{ 39318, 10, -4 },
{ 43632, 10, -4 },
{ 86207, 10, -4 },
{ 94791, 10, -4 },
{ 86207, 10, -4 },
{ 77547, 10, -4 },
{ 27071, 10, -4 },
{ 63813, 10, -4 },
{ 95307, 10, -4 },
{ 77386, 10, -4 },
{ 95387, 10, -4 },
{ 24483, 10, -4 },
{ 2, 10, 0 },
{ 86366, 10, -4 },
{ 104144, 10, -4 },
{ 95503, 10, -4 },
{ 112823, 10, -4 },
{ 95542, 10, -4 },
{ 112862, 10, -4 },
{ 104221, 10, -4 },
{ 63336, 10, -4 },
{ 62307, 10, -4 },
{ 5097, 10, -3 },
{ 58669, 10, -4 },
{ 45695, 10, -4 },
{ 74856, 10, -4 },
{ 8234, 10, -3 },
{ 77468, 10, -4 },
{ 79738, 10, -4 },
{ 71268, 10, -4 },
{ 64212, 10, -4 },
{ 56241, 10, -4 },
{ 47407, 10, -4 },
{ 38714, 10, -4 },
{ 39858, 10, -4 },
{ 41114, 10, -4 },
{ 9122, 10, -3 },
{ 99859, 10, -4 },
{ 98362, 10, -4 },
{ 31455, 10, -4 },
{ 57825, 10, -4 },
{ 65418, 10, -4 },
{ 69802, 10, -4 },
{ 10064, 10, -3 },
{ 71981, 10, -4 },
{ 18494, 10, -4 },
{ 22878, 10, -4 },
{ 30472, 10, -4 },
{ 24384, 10, -4 },
{ 15616, 10, -4 },
{ 15616, 10, -4 },
{ 86343, 10, -4 },
{ 109424, 10, -4 },
{ 90122, 10, -4 },
{ 118181, 10, -4 },
{ 90184, 10, -4 },
{ 118243, 10, -4 }
},
y {
{ 55491, 10, -4 },
{ 15492, 10, -4 },
{ -45832, 10, -4 },
{ -14959, 10, -4 },
{ -20136, 10, -4 },
{ -17718, 10, -4 },
{ 15453, 10, -4 },
{ 1553, 10, -3 },
{ -24619, 10, -4 },
{ -36349, 10, -4 },
{ -36866, 10, -4 },
{ 5492, 10, -4 },
{ -29102, 10, -4 },
{ -38761, 10, -4 },
{ -3169, 10, -3 },
{ -14959, 10, -4 },
{ -41349, 10, -4 },
{ -24102, 10, -4 },
{ -9959, 10, -4 },
{ -27207, 10, -4 },
{ -8872, 10, -4 },
{ -2496, 10, -3 },
{ -42109, 10, -4 },
{ -14959, 10, -4 },
{ -9959, 10, -4 },
{ -39454, 10, -4 },
{ -55491, 10, -4 },
{ -9891, 10, -4 },
{ 456, 10, -4 },
{ 525, 10, -4 },
{ -49114, 10, -4 },
{ -32383, 10, -4 },
{ 5733, 10, -4 },
{ 25491, 10, -4 },
{ 30525, 10, -4 },
{ 30458, 10, -4 },
{ 40525, 10, -4 },
{ 40458, 10, -4 },
{ 45491, 10, -4 },
{ -23374, 10, -4 },
{ -37156, 10, -4 },
{ -35246, 10, -4 },
{ -37309, 10, -4 },
{ -16952, 10, -4 },
{ -46718, 10, -4 },
{ -45733, 10, -4 },
{ -29471, 10, -4 },
{ -21002, 10, -4 },
{ -18732, 10, -4 },
{ -521, 10, -3 },
{ -521, 10, -3 },
{ -3953, 10, -4 },
{ -5098, 10, -4 },
{ -13791, 10, -4 },
{ -4125, 10, -3 },
{ -47177, 10, -4 },
{ -4568, 10, -3 },
{ -3704, 10, -3 },
{ -43838, 10, -4 },
{ -57096, 10, -4 },
{ -6148, 10, -3 },
{ -53886, 10, -4 },
{ -13053, 10, -4 },
{ 3493, 10, -4 },
{ -47509, 10, -4 },
{ -55102, 10, -4 },
{ -50718, 10, -4 },
{ -27999, 10, -4 },
{ -27999, 10, -4 },
{ -36767, 10, -4 },
{ 11933, 10, -4 },
{ 2371, 10, -4 },
{ 27446, 10, -4 },
{ 27337, 10, -4 },
{ 43645, 10, -4 },
{ 43537, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
16,
24,
24,
25,
28,
29,
30,
34,
34,
35,
36,
37,
38
},
aid2 {
18,
3,
21,
25,
28,
29,
30,
33,
33,
35,
36,
37,
38,
39,
39
}
}
}
}
}
},
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 { 924, 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 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 '00000371F07BB8004400000000000000000000000000000000003060
00000000000000014000001E06104000000D3EE1D82633C783C00402880225525070C208102427
000888990E6EC88E263685B79B873968EEF61398E987BCC8208E00420040000800000084008000
100000000000000000'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 "(4S,7R,8S)-14-[(4-chlorophenyl)sulfonylamino]-N-isopropyl-
8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12
),13,15-triene-5-carboxamide"
},
{
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 "(4S,7R,8S)-14-[(4-chlorophenyl)sulfonylamino]-8-methoxy-4,
7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(
12),13,15-triene-5-carboxamide"
},
{
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 "(4S,7R,8S)-14-[(4-chlorophenyl)sulfon
ylamino]-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-dia
zabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide"
},
{
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 "(4S,7R,8S)-14-[(4-chlorophenyl)sulfonylamino]-8-methoxy-4,
7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(
12),13,15-triene-5-carboxamide"
},
{
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 "(4S,7R,8S)-14-[(4-chlorophenyl)sulfonylamino]-8-methoxy-4,
7,10-trimethyl-11-oxidanylidene-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]h
exadeca-1(12),13,15-triene-5-carboxamide"
},
{
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 "(4S,7R,8S)-14-[(4-chlorophenyl)sulfonylamino]-N-isopropyl-
11-keto-8-methoxy-4,7,10-trimethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(1
2),13,15-triene-5-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H37ClN4O6S/c1-17(2)29-27(34)32-14-18(3)25(37-6
)15-31(5)26(33)23-13-21(9-12-24(23)38-16-19(32)4)30-39(35,36)22-10-7-20(28)8-1
1-22/h7-13,17-19,25,30H,14-16H2,1-6H3,(H,29,34)/t18-,19+,25-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YMBDYLGJFCIWIN-HHJKRLRDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "580.2122338"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H37ClN4O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "581.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(C(COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C
C1OC)C)C)C(=O)NC(C)C"
},
{
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@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl
)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C"
},
{
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 "580.2122338"
}
},
count {
heavy-atom 39,
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
}
}
}