PC-Compounds ::= {
{
id {
id cid 54637371
},
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 {
cl,
s,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
15,
16,
16,
17,
17,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
28,
29,
30,
30,
30,
31,
31,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37
},
aid2 {
38,
6,
7,
9,
25,
17,
33,
22,
28,
18,
27,
16,
19,
18,
24,
56,
20,
27,
30,
13,
14,
18,
39,
14,
40,
41,
42,
43,
16,
17,
21,
44,
45,
46,
20,
47,
22,
23,
48,
49,
50,
51,
52,
53,
54,
55,
57,
58,
59,
29,
31,
34,
35,
27,
28,
29,
32,
60,
61,
62,
63,
32,
64,
65,
66,
67,
68,
36,
69,
37,
70,
38,
71,
38,
72
},
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,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 16,
top 21,
bottom 17,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 15,
bottom 20,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 9,
top 22,
bottom 23,
below 48,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 58637, 10, -4 },
{ 80544, 10, -4 },
{ 88205, 10, -4 },
{ 114783, 10, -4 },
{ 61225, 10, -4 },
{ 56049, 10, -4 },
{ 112422, 10, -4 },
{ 68296, 10, -4 },
{ 123385, 10, -4 },
{ 105934, 10, -4 },
{ 132103, 10, -4 },
{ 142103, 10, -4 },
{ 137137, 10, -4 },
{ 85027, 10, -4 },
{ 75367, 10, -4 },
{ 87615, 10, -4 },
{ 123424, 10, -4 },
{ 70884, 10, -4 },
{ 97274, 10, -4 },
{ 93687, 10, -4 },
{ 79545, 10, -4 },
{ 62951, 10, -4 },
{ 114706, 10, -4 },
{ 48978, 10, -4 },
{ 105525, 10, -4 },
{ 105525, 10, -4 },
{ 96865, 10, -4 },
{ 114626, 10, -4 },
{ 114109, 10, -4 },
{ 105685, 10, -4 },
{ 96705, 10, -4 },
{ 83132, 10, -4 },
{ 4639, 10, -3 },
{ 41907, 10, -4 },
{ 3673, 10, -3 },
{ 32247, 10, -4 },
{ 29659, 10, -4 },
{ 133685, 10, -4 },
{ 143156, 10, -4 },
{ 147937, 10, -4 },
{ 141901, 10, -4 },
{ 132403, 10, -4 },
{ 82654, 10, -4 },
{ 70289, 10, -4 },
{ 77988, 10, -4 },
{ 81626, 10, -4 },
{ 65014, 10, -4 },
{ 94174, 10, -4 },
{ 101658, 10, -4 },
{ 96787, 10, -4 },
{ 99056, 10, -4 },
{ 90587, 10, -4 },
{ 8353, 10, -3 },
{ 75559, 10, -4 },
{ 128743, 10, -4 },
{ 66725, 10, -4 },
{ 58032, 10, -4 },
{ 59177, 10, -4 },
{ 119959, 10, -4 },
{ 110538, 10, -4 },
{ 119178, 10, -4 },
{ 11768, 10, -3 },
{ 105661, 10, -4 },
{ 913, 10, -2 },
{ 77143, 10, -4 },
{ 84737, 10, -4 },
{ 89121, 10, -4 },
{ 50774, 10, -4 },
{ 43511, 10, -4 },
{ 35126, 10, -4 },
{ 27863, 10, -4 }
},
y {
{ -24364, 10, -4 },
{ -14011, 10, -4 },
{ -32636, 10, -4 },
{ -1763, 10, -4 },
{ 33721, 10, -4 },
{ -2367, 10, -3 },
{ -4352, 10, -4 },
{ -4522, 10, -4 },
{ -11423, 10, -4 },
{ 18688, 10, -4 },
{ -23153, 10, -4 },
{ 33654, 10, -4 },
{ 33616, 10, -4 },
{ 42295, 10, -4 },
{ -15905, 10, -4 },
{ -18494, 10, -4 },
{ -25565, 10, -4 },
{ 28688, 10, -4 },
{ -1763, 10, -4 },
{ -28153, 10, -4 },
{ -10905, 10, -4 },
{ 3237, 10, -4 },
{ 4324, 10, -4 },
{ 13721, 10, -4 },
{ -16599, 10, -4 },
{ -1763, 10, -4 },
{ -11763, 10, -4 },
{ 3237, 10, -4 },
{ 3305, 10, -4 },
{ -28912, 10, -4 },
{ 18929, 10, -4 },
{ 13652, 10, -4 },
{ -42295, 10, -4 },
{ -26258, 10, -4 },
{ -9528, 10, -4 },
{ -28846, 10, -4 },
{ -12116, 10, -4 },
{ -21775, 10, -4 },
{ 27659, 10, -4 },
{ 27506, 10, -4 },
{ 35714, 10, -4 },
{ 46262, 10, -4 },
{ 46299, 10, -4 },
{ -10178, 10, -4 },
{ -2205, 10, -3 },
{ -24113, 10, -4 },
{ -2396, 10, -3 },
{ -3756, 10, -4 },
{ -33522, 10, -4 },
{ -32537, 10, -4 },
{ -16275, 10, -4 },
{ -7806, 10, -4 },
{ -5536, 10, -4 },
{ 7986, 10, -4 },
{ 7986, 10, -4 },
{ 15567, 10, -4 },
{ 9243, 10, -4 },
{ 8099, 10, -4 },
{ -595, 10, -4 },
{ 143, 10, -4 },
{ -33981, 10, -4 },
{ -32483, 10, -4 },
{ -23844, 10, -4 },
{ 25129, 10, -4 },
{ 16689, 10, -4 },
{ -439, 10, -2 },
{ -48284, 10, -4 },
{ -4069, 10, -3 },
{ -30642, 10, -4 },
{ -3539, 10, -4 },
{ -34835, 10, -4 },
{ -7732, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
17,
19,
24,
24,
25,
25,
26,
26,
28,
31,
34,
35,
36,
37
},
aid2 {
21,
3,
23,
29,
31,
34,
35,
28,
29,
32,
32,
36,
37,
38,
38
}
}
}
}
}
},
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 { 934, 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 1
},
{
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 '00000371F07B38004400000000000000000018000000000000003060
00000000000000014000001E06104000000D3EE1D82632C783C00402880225525070C208102527
000888190E6EC80E2636C5B79B873968E6F611D8E987BCC8208E00420040000800000084008000
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 "N-[(4R,7R,8S)-5-(4-chlorophenyl)sulfonyl-8-methoxy-4,7,10-
trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-
yl]cyclopropanecarboxamide"
},
{
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 "N-[(4R,7R,8S)-5-(4-chlorophenyl)sulfonyl-8-methoxy-4,7,10-
trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-
yl]cyclopropanecarboxamide"
},
{
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 "N-[(4R,7R,8S)-5-(4-chloropheny
l)sulfonyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]he
xadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide"
},
{
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 "N-[(4R,7R,8S)-5-(4-chlorophenyl)sulfonyl-8-methoxy-4,7,10-
trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-
yl]cyclopropanecarboxamide"
},
{
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 "N-[(4R,7R,8S)-5-(4-chlorophenyl)sulfonyl-8-methoxy-4,7,10-
trimethyl-11-oxidanylidene-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15
-trien-14-yl]cyclopropanecarboxamide"
},
{
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 "N-[(4R,7R,8S)-5-(4-chlorophenyl)sulfonyl-11-keto-8-methoxy
-4,7,10-trimethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14
-yl]cyclopropanecarboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H34ClN3O6S/c1-17-14-31(38(34,35)22-10-7-20(28)
8-11-22)18(2)16-37-24-12-9-21(29-26(32)19-5-6-19)13-23(24)27(33)30(3)15-25(17)
36-4/h7-13,17-19,25H,5-6,14-16H2,1-4H3,(H,29,32)/t17-,18-,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 "ITQLYTYBGUSODK-QJMRKGMQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "563.1856847"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H34ClN3O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "564.1"
},
{
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)NC(=O)C3CC3)C(=O)N(CC1OC)C)C)S(=O)
(=O)C4=CC=C(C=C4)Cl"
},
{
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)NC(=O)C3CC3)C(=O)N(C[C@H
]1OC)C)C)S(=O)(=O)C4=CC=C(C=C4)Cl"
},
{
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 { 114, 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 "563.1856847"
}
},
count {
heavy-atom 38,
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
}
}
}