PC-Compounds ::= {
{
id {
id cid 67922649
},
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
},
element {
s,
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,
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,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
18,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27
},
aid2 {
17,
19,
11,
9,
11,
35,
10,
12,
15,
13,
24,
25,
7,
8,
9,
28,
8,
29,
30,
31,
32,
33,
34,
13,
18,
36,
14,
16,
17,
37,
38,
16,
20,
19,
22,
39,
21,
40,
41,
42,
23,
21,
43,
44,
26,
45,
27,
46,
47,
48,
49,
50,
51,
52,
27,
53,
54
},
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,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 4,
top 13,
bottom 18,
below 36,
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
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 81923, 10, -4 },
{ 90641, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 107961, 10, -4 },
{ 112995, 10, -4 },
{ 117961, 10, -4 },
{ 99282, 10, -4 },
{ 4666, 10, -3 },
{ 81962, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 73321, 10, -4 },
{ 38, 10, -1 },
{ 6426, 10, -3 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 73321, 10, -4 },
{ 6426, 10, -3 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2934, 10, -3 },
{ 4666, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 109543, 10, -4 },
{ 108261, 10, -4 },
{ 11776, 10, -3 },
{ 123796, 10, -4 },
{ 119014, 10, -4 },
{ 103249, 10, -4 },
{ 95278, 10, -4 },
{ 90665, 10, -4 },
{ 5203, 10, -3 },
{ 31894, 10, -4 },
{ 3588, 10, -3 },
{ 64188, 10, -4 },
{ 58421, 10, -4 },
{ 6069, 10, -3 },
{ 52221, 10, -4 },
{ 78678, 10, -4 },
{ 64188, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 3244, 10, -3 },
{ 2397, 10, -3 },
{ 2624, 10, -3 },
{ 4976, 10, -3 },
{ 5203, 10, -3 },
{ 4356, 10, -3 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ -24827, 10, -4 },
{ 5415, 10, -4 },
{ -9552, 10, -4 },
{ -4827, 10, -4 },
{ 20173, 10, -4 },
{ -9485, 10, -4 },
{ -18126, 10, -4 },
{ -9446, 10, -4 },
{ -4518, 10, -4 },
{ 5173, 10, -4 },
{ -4585, 10, -4 },
{ -9827, 10, -4 },
{ 10173, 10, -4 },
{ -9619, 10, -4 },
{ -9827, 10, -4 },
{ -448, 10, -3 },
{ -19827, 10, -4 },
{ 10173, 10, -4 },
{ -19827, 10, -4 },
{ -20035, 10, -4 },
{ -25173, 10, -4 },
{ -448, 10, -3 },
{ -25173, 10, -4 },
{ 25173, 10, -4 },
{ 25173, 10, -4 },
{ -9619, 10, -4 },
{ -20035, 10, -4 },
{ -349, 10, -3 },
{ -2213, 10, -3 },
{ -22093, 10, -4 },
{ -11544, 10, -4 },
{ -3337, 10, -4 },
{ 246, 10, -4 },
{ 216, 10, -4 },
{ -15752, 10, -4 },
{ 2073, 10, -4 },
{ 1125, 10, -3 },
{ 4347, 10, -4 },
{ 172, 10, -3 },
{ 4804, 10, -4 },
{ 13273, 10, -4 },
{ 15543, 10, -4 },
{ -23156, 10, -4 },
{ -31373, 10, -4 },
{ 172, 10, -3 },
{ -31373, 10, -4 },
{ 30543, 10, -4 },
{ 28273, 10, -4 },
{ 19804, 10, -4 },
{ 19804, 10, -4 },
{ 28273, 10, -4 },
{ 30543, 10, -4 },
{ -6498, 10, -4 },
{ -23156, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
12,
12,
14,
14,
15,
15,
17,
19,
20,
22,
23,
26
},
aid2 {
18,
16,
17,
16,
20,
19,
22,
21,
23,
21,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 524, 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 4
},
{
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 '00000371E07B20004000000000000000000018000000000000003C60
80000000000000B14000001E04100000000D28C1D80432C183C00008880225525000820000250A
1008889D0864C8086072E09591942108609600E8C9871C88008E10000040000001002000008000
000200000000000000'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-(cyclopropylmethyl)-10-[(1R)-2-(dimethylamino)-1-methyl-
ethyl]phenothiazine-2-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 "N-(cyclopropylmethyl)-10-[(2R)-1-(dimethylamino)propan-2-y
l]-2-phenothiazinecarboxamide"
},
{
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-(cyclopropylmethyl)-10-[(2R)-1-(dimethylam
ino)propan-2-yl]phenothiazine-2-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 "N-(cyclopropylmethyl)-10-[(2R)-1-(dimethylamino)propan-2-y
l]phenothiazine-2-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 "N-(cyclopropylmethyl)-10-[(2R)-1-(dimethylamino)propan-2-y
l]phenothiazine-2-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 "N-(cyclopropylmethyl)-10-[(1R)-2-(dimethylamino)-1-methyl-
ethyl]phenothiazine-2-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/C22H27N3OS/c1-15(14-24(2)3)25-18-6-4-5-7-20(18)27
-21-11-10-17(12-19(21)25)22(26)23-13-16-8-9-16/h4-7,10-12,15-16H,8-9,13-14H2,1
-3H3,(H,23,26)/t15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IYNIANOXKQQQJD-OAHLLOKOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "381.18748367"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H27N3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "381.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CN(C)C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)NCC4CC4"
},
{
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](CN(C)C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)NCC4CC4"
},
{
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 { 609, 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 "381.18748367"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}