PC-Compounds ::= {
{
id {
id cid 60185690
},
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,
85,
86,
87
},
element {
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
34,
35,
36,
36,
37,
38,
38,
39,
40,
40,
41,
42,
42,
42,
43,
43,
43,
44,
44
},
aid2 {
10,
18,
15,
23,
78,
33,
42,
39,
44,
11,
13,
15,
12,
24,
26,
16,
22,
28,
10,
11,
14,
45,
12,
46,
47,
48,
49,
50,
23,
25,
51,
52,
53,
54,
16,
17,
19,
20,
21,
55,
56,
21,
29,
22,
30,
31,
32,
57,
58,
27,
59,
60,
61,
62,
63,
64,
65,
66,
33,
38,
67,
68,
69,
34,
70,
36,
71,
35,
72,
37,
73,
39,
35,
74,
76,
37,
75,
77,
40,
79,
41,
41,
80,
81,
43,
82,
83,
44,
84,
85,
86,
87
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
double,
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,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 14,
bottom 11,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 9,
bottom 12,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 25,
bottom 23,
below 51,
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87
},
conformers {
{
x {
{ 66115, 10, -4 },
{ 68186, 10, -4 },
{ 86774, 10, -4 },
{ 100339, 10, -4 },
{ 122581, 10, -4 },
{ 71938, 10, -4 },
{ 89856, 10, -4 },
{ 50363, 10, -4 },
{ 83186, 10, -4 },
{ 76115, 10, -4 },
{ 80598, 10, -4 },
{ 79942, 10, -4 },
{ 74526, 10, -4 },
{ 92846, 10, -4 },
{ 61115, 10, -4 },
{ 52455, 10, -4 },
{ 43795, 10, -4 },
{ 61115, 10, -4 },
{ 43795, 10, -4 },
{ 36425, 10, -4 },
{ 52455, 10, -4 },
{ 40476, 10, -4 },
{ 84185, 10, -4 },
{ 93683, 10, -4 },
{ 67455, 10, -4 },
{ 95944, 10, -4 },
{ 103598, 10, -4 },
{ 57041, 10, -4 },
{ 34695, 10, -4 },
{ 26144, 10, -4 },
{ 52616, 10, -4 },
{ 34527, 10, -4 },
{ 107621, 10, -4 },
{ 34614, 10, -4 },
{ 43635, 10, -4 },
{ 2, 10, 0 },
{ 2422, 10, -3 },
{ 109971, 10, -4 },
{ 11752, 10, -3 },
{ 120281, 10, -4 },
{ 124081, 10, -4 },
{ 101158, 10, -4 },
{ 10946, 10, -3 },
{ 118994, 10, -4 },
{ 84791, 10, -4 },
{ 72671, 10, -4 },
{ 82203, 10, -4 },
{ 86798, 10, -4 },
{ 80212, 10, -4 },
{ 73889, 10, -4 },
{ 68537, 10, -4 },
{ 9445, 10, -3 },
{ 98834, 10, -4 },
{ 91241, 10, -4 },
{ 58015, 10, -4 },
{ 66485, 10, -4 },
{ 90362, 10, -4 },
{ 84726, 10, -4 },
{ 93954, 10, -4 },
{ 8763, 10, -3 },
{ 63071, 10, -4 },
{ 63071, 10, -4 },
{ 71839, 10, -4 },
{ 91025, 10, -4 },
{ 99718, 10, -4 },
{ 100863, 10, -4 },
{ 52427, 10, -4 },
{ 61182, 10, -4 },
{ 61656, 10, -4 },
{ 29362, 10, -4 },
{ 23683, 10, -4 },
{ 5802, 10, -3 },
{ 37119, 10, -4 },
{ 29233, 10, -4 },
{ 13836, 10, -4 },
{ 43659, 10, -4 },
{ 20599, 10, -4 },
{ 92762, 10, -4 },
{ 107642, 10, -4 },
{ 124131, 10, -4 },
{ 130208, 10, -4 },
{ 98934, 10, -4 },
{ 9502, 10, -3 },
{ 112598, 10, -4 },
{ 104945, 10, -4 },
{ 125132, 10, -4 },
{ 119502, 10, -4 }
},
y {
{ -3924, 10, -4 },
{ -15514, 10, -4 },
{ -47561, 10, -4 },
{ 33626, 10, -4 },
{ 36816, 10, -4 },
{ -25655, 10, -4 },
{ 662, 10, -3 },
{ -37303, 10, -4 },
{ -10996, 10, -4 },
{ -3924, 10, -4 },
{ -20655, 10, -4 },
{ 5314, 10, -4 },
{ -35314, 10, -4 },
{ -8407, 10, -4 },
{ -22585, 10, -4 },
{ -27585, 10, -4 },
{ -22585, 10, -4 },
{ -12585, 10, -4 },
{ -12585, 10, -4 },
{ -29256, 10, -4 },
{ -7585, 10, -4 },
{ -38333, 10, -4 },
{ -37902, 10, -4 },
{ 15858, 10, -4 },
{ -42385, 10, -4 },
{ -1314, 10, -4 },
{ 17164, 10, -4 },
{ -44746, 10, -4 },
{ -7516, 10, -4 },
{ -28023, 10, -4 },
{ 283, 10, -3 },
{ -46808, 10, -4 },
{ 26772, 10, -4 },
{ 29, 10, -2 },
{ 8108, 10, -4 },
{ -36359, 10, -4 },
{ -45814, 10, -4 },
{ 8924, 10, -4 },
{ 28192, 10, -4 },
{ 10403, 10, -4 },
{ 20102, 10, -4 },
{ 43592, 10, -4 },
{ 49166, 10, -4 },
{ 4615, 10, -3 },
{ -5007, 10, -4 },
{ 1231, 10, -4 },
{ -26644, 10, -4 },
{ -20655, 10, -4 },
{ 11508, 10, -4 },
{ 6656, 10, -4 },
{ -33709, 10, -4 },
{ -14396, 10, -4 },
{ -6803, 10, -4 },
{ -2419, 10, -4 },
{ -17954, 10, -4 },
{ -15685, 10, -4 },
{ -37362, 10, -4 },
{ -31726, 10, -4 },
{ 22053, 10, -4 },
{ 172, 10, -2 },
{ -38001, 10, -4 },
{ -46769, 10, -4 },
{ -46769, 10, -4 },
{ -5088, 10, -4 },
{ -6233, 10, -4 },
{ 246, 10, -3 },
{ -48886, 10, -4 },
{ -4936, 10, -3 },
{ -40605, 10, -4 },
{ -10678, 10, -4 },
{ -22333, 10, -4 },
{ 5868, 10, -4 },
{ -52441, 10, -4 },
{ 5979, 10, -4 },
{ -35692, 10, -4 },
{ 14308, 10, -4 },
{ -50848, 10, -4 },
{ -49166, 10, -4 },
{ 3178, 10, -4 },
{ 5543, 10, -4 },
{ 21053, 10, -4 },
{ 49379, 10, -4 },
{ 42712, 10, -4 },
{ 54513, 10, -4 },
{ 53416, 10, -4 },
{ 47031, 10, -4 },
{ 5233, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
10,
13,
16,
17,
19,
19,
20,
20,
21,
22,
27,
27,
29,
30,
31,
32,
33,
34,
36,
38,
39,
40
},
aid2 {
16,
22,
14,
12,
25,
17,
20,
21,
29,
22,
30,
31,
32,
33,
38,
34,
36,
35,
37,
39,
35,
37,
40,
41,
41
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 937, 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 6
},
{
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 6
},
{
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 '00000371F07F38000000000000000000000000000001600000003060
C000048000005801F400001E00000800000D3CE19E0632C6F30C1600A803257254008288202722
2008D821BEECD80F76F2C4B5BB97792AE7C611DAE907B8D9F39E80000100001A40000000020000
348000000000000000'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 "(10S,11S)-10-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl
(methyl)amino]methyl]-13-[(1S)-2-hydroxy-1-methyl-ethyl]-11,16-dimethyl-9-oxa-
13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-1
4-one"
},
{
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 "(10S,11S)-10-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl
(methyl)amino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,1
6-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one"
},
{
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 "(10S,11S)-10-[[3,4-dihydro-2H-1,5-ben
zodioxepin-6-ylmethyl(methyl)amino]methyl]-13-[(2S)-1-hydroxypropan-2-y
l]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,
22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one"
},
{
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 "(10S,11S)-10-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl
(methyl)amino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,1
6-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one"
},
{
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 "(10S,11S)-10-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl
(methyl)amino]methyl]-11,16-dimethyl-13-[(2S)-1-oxidanylpropan-2-yl]-9-oxa-13,
16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-o
ne"
},
{
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 "(10S,11S)-10-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl
(methyl)amino]methyl]-13-[(1S)-2-hydroxy-1-methyl-ethyl]-11,16-dimethyl-9-oxa-
13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-1
4-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C36H43N3O5/c1-24-19-39(25(2)22-40)36(41)34-33(29-
14-7-8-15-30(29)38(34)4)28-13-6-5-11-27(28)23-44-32(24)21-37(3)20-26-12-9-16-3
1-35(26)43-18-10-17-42-31/h5-9,11-16,24-25,32,40H,10,17-23H2,1-4H3/t24-,25-,32
+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SEJLCTYRTRPGEU-PNRGXICFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 51, 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 "597.32027148"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C36H43N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "597.7"
},
{
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(=O)C2=C(C3=CC=CC=C3COC1CN(C)CC4=C5C(=CC=C4)OCCCO5)
C6=CC=CC=C6N2C)C(C)CO"
},
{
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(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4=C5C(=CC=C
4)OCCCO5)C6=CC=CC=C6N2C)[C@@H](C)CO"
},
{
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 { 764, 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 "597.32027148"
}
},
count {
heavy-atom 44,
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
}
}
}