PC-Compounds ::= {
{
id {
id cid 16150833
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coords {
{
type {
twod,
computed,
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conformers {
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},
value sval "9,12,16a,18,19a,21,23a,26a,28,31,32a,35a,37,39a,40,42a,66,
69,75,78,85,88,94,97-tetracosaoxa-15,34,72,91-tetrazaheptadecacyclo[89.23.7.71
5,105.734,54.748,72.17,99.142,64.03,8.022,27.041,46.060,65.079,84.098,103.0111
,115.052,136.058,138.0109,122]tetratetracontahecta-a(1a),1(15a),2a(3a),3(8),4,
5a(6a),6,7a(8a),9a(22a),11a(12a),13a(14a),22,24,26,36a(52),38a(54),41(46),42,4
4,48,50,55,57,60(65),61,63,79,81,83,98-triacontaene"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "9,12,16a,18,19a,21,23a,26a,28,31,32a,35a,37,39a,40,42a,66,
69,75,78,85,88,94,97-tetracosaoxa-15,34,72,91-tetrazaheptadecacyclo[89.23.7.71
5,105.734,54.748,72.17,99.142,64.03,8.022,27.041,46.060,65.079,84.098,103.0111
,115.052,136.058,138.0109,122]tetratetracontahecta-a(1a),1(15a),2a(3a),3(8),4,
5a(6a),6,7a(8a),9a(22a),11a(12a),13a(14a),22,24,26,36a(52),38a(54),41(46),42,4
4,48,50,55,57,60(65),61,63,79,81,83,98-triacontaene"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "9,12,16a,18,19a,21,23a,26a,28,31,32a,35a,37,39a,40,42a,66,
69,75,78,85,88,94,97-tetracosaoxa-15,34,72,91-tetrazaheptadecacyclo[89.23.7.71
5,105.734,54.748,72.17,99.142,64.03,8.022,27.041,46.060,65.079,84.098,103.0111
,115.052,136.058,138.0109,122]tetratetracontahecta-a(1a),1(15a),2a(3a),3(8),4,
5a(6a),6,7a(8a),9a(22a),11a(12a),13a(14a),22,24,26,36a(52),38a(54),41(46),42,4
4,48,50,55,57,60(65),61,63,79,81,83,98-triacontaene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C116H144N4O24/c1-2-30-106-105(29-1)133-69-57-121-
45-33-117-37-49-125-61-73-137-109-89-13-5-14-90(109)82-98-22-10-24-100-84-92-1
6-6-15-91(110(92)138-74-62-126-50-38-117)83-99-23-9-21-97(81-89)113(99)141-77-
65-129-53-41-119(42-54-130-66-78-142-114(98)100)35-47-123-59-71-135-107-31-3-4
-32-108(107)136-72-60-124-48-36-120-43-55-131-67-79-143-115-101-25-11-27-103(1
15)87-95-19-8-20-96-88-104-28-12-26-102(116(104)144-80-68-132-56-44-120)86-94-
18-7-17-93(85-101)111(94)139-75-63-127-51-39-118(34-46-122-58-70-134-106)40-52
-128-64-76-140-112(95)96/h1-32H,33-88H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HKRMYNDGZPNADV-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 154, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1978.02040631"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C116H144N4O24"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1978.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1COCCOC2=CC=CC=C2OCCOCCN3CCOCCOC4=C5CC6=C7C(=CC=C6)CC8=C(
C(=CC=C8)CC9=CC=CC(=C9OCCOCCN(CCOCCOC2=CC=CC=C2OCCOCCN2CCOCCOC6=C8CC9=C%10C(=C
C=C9)CC9=C(C(=CC=C9)CC9=CC=CC(=C9OCCOCCN1CCOCCO%10)CC6=CC=C8)OCCOCC2)CCOCCO7)C
C4=CC=C5)OCCOCC3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1COCCOC2=CC=CC=C2OCCOCCN3CCOCCOC4=C5CC6=C7C(=CC=C6)CC8=C(
C(=CC=C8)CC9=CC=CC(=C9OCCOCCN(CCOCCOC2=CC=CC=C2OCCOCCN2CCOCCOC6=C8CC9=C%10C(=C
C=C9)CC9=C(C(=CC=C9)CC9=CC=CC(=C9OCCOCCN1CCOCCO%10)CC6=CC=C8)OCCOCC2)CCOCCO7)C
C4=CC=C5)OCCOCC3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 235, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1977.01705147"
}
},
count {
heavy-atom 144,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}