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tetrahedral {
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above 46,
top 93,
bottom 96,
below 218,
parity clockwise,
type tetrahedral
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tetrahedral {
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above 49,
top 105,
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parity counterclockwise,
type tetrahedral
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tetrahedral {
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bottom 106,
below 227,
parity clockwise,
type tetrahedral
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tetrahedral {
center 100,
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top 101,
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below 228,
parity clockwise,
type tetrahedral
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tetrahedral {
center 108,
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parity clockwise,
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tetrahedral {
center 111,
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bottom 117,
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
center 211,
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top 215,
bottom 212,
below 404,
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value sval "2-[(1R,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,
48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S)-72-(2-amino-2-keto-ethyl)-19-(3-a
mino-3-keto-propyl)-39-(carboxymethyl)-10,21,27,30,66-pentakis(3-guanidinoprop
yl)-78-(4-hydroxybenzyl)-16-isobutyl-93-isopropyl-2,8,11,14,17,20,22,25,28,31,
34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94-triacontaketo-54-m
ethyl-36,87-dimethylol-13,60-bis[(1S)-1-methylpropyl]-1a,2a,5a,6a,97,98-hexath
ia-3,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86
,89,92,95-nonacosazahexacyclo[55.38.4.424,63.442,81.03,7.044,48]heptahectan-33
-yl]acetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C126H202N46O39S6/c1-10-59(7)95-118(208)160-70(39-
57(3)4)107(197)153-65(30-31-85(127)176)97(187)64(19-12-32-139-122(129)130)99(1
89)163-78-52-213-214-53-79-113(203)154-66(20-13-33-140-123(131)132)100(190)144
-45-89(180)151-72(41-86(128)177)101(191)145-46-88(179)150-71(40-62-26-28-63(17
5)29-27-62)108(198)164-77-51-212-216-55-81(166-110(200)74(43-93(185)186)159-11
1(201)76(50-174)161-109(199)73(42-92(183)184)158-105(195)68(22-15-35-142-125(1
35)136)155-104(194)67(156-112(78)202)21-14-34-141-124(133)134)120(210)171-37-1
7-24-83(171)115(205)148-44-87(178)149-61(9)98(188)162-80(114(204)170-96(60(8)1
1-2)119(209)165-79)54-215-217-56-82(121(211)172-38-18-25-84(172)116(206)157-69
(106(196)169-95)23-16-36-143-126(137)138)167-117(207)94(58(5)6)168-91(182)48-1
46-102(192)75(49-173)152-90(181)47-147-103(77)193/h26-29,57-61,64-84,94-96,173
-175H,10-25,30-56H2,1-9H3,(H2,127,176)(H2,128,177)(H,144,190)(H,145,191)(H,146
,192)(H,147,193)(H,148,205)(H,149,178)(H,150,179)(H,151,180)(H,152,181)(H,153,
197)(H,154,203)(H,155,194)(H,156,202)(H,157,206)(H,158,195)(H,159,201)(H,160,2
08)(H,161,199)(H,162,188)(H,163,189)(H,164,198)(H,165,209)(H,166,200)(H,167,20
7)(H,168,182)(H,169,196)(H,170,204)(H,183,184)(H,185,186)(H4,129,130,139)(H4,1
31,132,140)(H4,133,134,141)(H4,135,136,142)(H4,137,138,143)/t59-,60-,61-,64-,6
5-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-
,94-,95-,96-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CACUPNZGKQYTLB-WFWJROJUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -126, 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 "3176.3595127"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C126H202N46O39S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3177.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O
)NC(C(=O)NC4CSSCC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(
NC(=O)CNC(=O)C5CCCN5C4=O)C)C(=O)N6CCCC6C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)C(
C(=O)N3)CCCNC(=N)N)CCC(=O)N)CC(C)C)C(C)CC)CCCNC(=N)N)C(C)C)CO)NC(=O)C(NC(=O)CN
C(=O)C(NC(=O)CNC(=O)C(NC2=O)CCCNC(=N)N)CC(=O)N)CC7=CC=C(C=C7)O)CC(=O)O)CO)CC(=
O)O)CCCNC(=N)N)CCCNC(=N)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C
@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)NCC(=O)N[C
@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)CNC(
=O)[C@@H]5CCCN5C4=O)C)C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O
)N[C@H](C(=O)[C@@H](C(=O)N3)CCCNC(=N)N)CCC(=O)N)CC(C)C)[C@@H](C)CC)CCCNC(=N)N)
C(C)C)CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCCNC(=N)N
)CC(=O)N)CC7=CC=C(C=C7)O)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N"
},
{
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 { 153, 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 "3175.3561578"
}
},
count {
heavy-atom 217,
atom-chiral 27,
atom-chiral-def 27,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}