LINOPRISTIN — Substances (GSRS)

Codes

Uuid
dd3f786b-b01e-4c28-b244-ddd0c0ad7322
Code
325965-23-9
Type
PRIMARY
Url
https://commonchemistry.cas.org/detail?cas_rn=325965-23-9
Code system
CAS
References
e126e2a6-85b3-4ecb-8947-195f53c7b520, 19054bd1-3ac0-4224-a700-02527886182a
Uuid
9abaf4c2-95f3-45d0-bcb5-866e80d34db1
Code
LINOPRISTIN
Type
PRIMARY
Url
https://en.wikipedia.org/wiki/Linopristin
Code system
WIKIPEDIA
References
e126e2a6-85b3-4ecb-8947-195f53c7b520
Uuid
d60620af-8e8e-453e-b4e8-f3a877fc27f8
Code
8973
Type
PRIMARY
Url
https://extranet.who.int/soinn/mod/page/view.php?id=137&inn_n=8973
Code system
INN
References
e126e2a6-85b3-4ecb-8947-195f53c7b520
Uuid
014c4c76-f2eb-4a57-84d1-b1e28173e8a9
Code
9919429
Type
PRIMARY
Url
https://pubchem.ncbi.nlm.nih.gov/compound/9919429
Code system
PUBCHEM
References
e126e2a6-85b3-4ecb-8947-195f53c7b520
Uuid
a1613605-f771-5edf-e4e9-ef91740e2415
Code
DTXSID10186288
Type
PRIMARY
Url
https://comptox.epa.gov/dashboard/chemical/details/DTXSID10186288
Code system
EPA CompTox
References
c6d18ce9-5b2f-268d-d470-899cabfb9cd3
Uuid
3b7e3add-d6e7-f8dc-66a9-f5f1ef581d2e
Code
C166621
Type
PRIMARY
Url
https://ncit.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI%20Thesaurus&code=C166621
Code system
NCI_THESAURUS
References
44283b02-7e0f-82b9-f11c-3a02464f3e33
Uuid
22286a15-0456-495f-a906-cdc10d2e059a
Code
312V80FR4J
Type
PRIMARY
Code system
FDA UNII
Uuid
36753cd7-8449-e549-27be-7c4abe5354c0
Code
300000034358
Type
PRIMARY
Code system
SMS_ID
References
005caaaa-8bba-c783-ab94-d374e63f998c

Relationships

Uuid
d6ae1e5d-9275-4ffe-93ce-26a088343ada
Type
ACTIVE MOIETY
Related substance
Uuid
53d1d995-a38a-4646-bf4a-bf04f627c3a3
Refuuid
c9c07391-aafa-4882-a5f8-01860d50577d
Name
LINOPRISTIN
UNII
312V80FR4J
Linking ID
312V80FR4J
Ref pname
LINOPRISTIN
Substance class
reference

Names

Uuid
6a18c6cb-e197-4090-9b4e-a5e7da02dc01
Name
LINOPRISTIN
StdName
LINOPRISTIN
Type
of
Preferred
false
Display name
true
Languages
en
References
e17bc33b-3ff1-42a3-af2a-319657f2aa8c, 7f3b6bb8-c657-4af7-acf7-6f6a24144313, a1715c01-f6da-4e65-85f8-e86d88531279, 20bb783f-cf46-4fed-8dbe-d90291b85439, 99961423-7bad-4344-aaa6-d551e83b281d
Domains
drug
Name orgs
1. Uuid
  f94357ef-af0a-4ff4-9758-aff12ef6c2c1
  Name org
  INN
Uuid
9157b809-0722-8cb1-8f5a-fffe1b330d86
Name
Linopristin [WHO-DD]
StdName
LINOPRISTIN [WHO-DD]
Type
cn
Preferred
false
Display name
false
Languages
en
References
5d3798eb-04d6-ff7b-cc10-805b9442a100
Uuid
d7d89e8d-8399-4e78-6eaa-8788c41f0949
Name
NXL-103 COMPONENT RPR-202868
StdName
NXL-103 COMPONENT RPR-202868
Type
cn
Preferred
false
Display name
false
Languages
en
References
cb4c62da-c19d-a3ad-eab1-b4e9fa9aa815
Uuid
c5073ce5-a0ae-6be1-71b7-f50225202fa8
Name
RPR-202868
StdName
RPR-202868
Type
cd
Preferred
false
Display name
false
Languages
en
References
6630e151-b8d6-2c3f-2b5b-c645baacdddc
Uuid
f0269903-361a-510a-132e-c96905619274
Name
RPR202868
StdName
RPR202868
Type
cd
Preferred
false
Display name
false
Languages
en
References
6630e151-b8d6-2c3f-2b5b-c645baacdddc
Uuid
89414626-d8de-47f1-bc1b-7594bc5a4061
Name
linopristin [INN]
StdName
LINOPRISTIN [INN]
Type
cn
Preferred
false
Display name
false
Languages
en
References
20bb783f-cf46-4fed-8dbe-d90291b85439

References

Uuid
99961423-7bad-4344-aaa6-d551e83b281d
Citation
USP DICTIONARY 2008
Doc type
SRS
Public domain
true
Tags
NOMEN, PUBLIC_DOMAIN_RELEASE, AUTO_SELECTED
Uuid
20bb783f-cf46-4fed-8dbe-d90291b85439
Citation
INN Proposed List 98
Url
https://www.who.int/medicines/publications/druginformation/innlists/PL98.pdf
Doc type
INN_LIST
Public domain
true
Tags
PUBLIC_DOMAIN_RELEASE
Uuid
a1715c01-f6da-4e65-85f8-e86d88531279
Citation
WHO-DD
Doc type
SRS
Public domain
true
Tags
NOMEN
Uuid
e126e2a6-85b3-4ecb-8947-195f53c7b520
Citation
SRS CODE IMPORT
Doc type
SRS
Public domain
true
Document date
1493390769000
Tags
NOMEN
Uuid
6356c412-b6ef-46bc-9e44-cf03d0714e0d
Citation
SRS import [312V80FR4J]
Url
http://fdasis.nlm.nih.gov/srs/srsdirect.jsp?regno=312V80FR4J
Doc type
SRS
Public domain
true
Document date
1493390769000
Tags
NOMEN
Uuid
e17bc33b-3ff1-42a3-af2a-319657f2aa8c
Citation
LINOPRISTIN [INN]
Doc type
SRS_LOCATOR
Public domain
true
Uuid
7f3b6bb8-c657-4af7-acf7-6f6a24144313
Citation
LINOPRISTIN [WHO-DD]
Doc type
SRS_LOCATOR
Public domain
true
Uuid
07b5b360-448f-3233-7ed3-49893df7d230
Citation
WEBSITE
Url
https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=325965-23-9
Doc type
WEBSITE
Public domain
true
Tags
NOMEN, PUBLIC_DOMAIN_RELEASE
Uuid
005caaaa-8bba-c783-ab94-d374e63f998c
Citation
EU-SRS
Doc type
EMA LIST
Public domain
true
Uuid
6630e151-b8d6-2c3f-2b5b-c645baacdddc
Citation
WIKIPEDIA
Doc type
WIKI
Public domain
true
Uuid
cb4c62da-c19d-a3ad-eab1-b4e9fa9aa815
Citation
https://adisinsight.springer.com/drugs/800014659
Doc type
WEB PAGE
Public domain
true
Uuid
6f28f659-83bf-09b3-4e9e-c3159565a7be
Doc type
SYSTEM
Public domain
true
+4 more not shown

Moieties

Uuid
60e98403-1c5a-4d72-8e55-a9c1f477b43e
ID
60e98403-1c5a-4d72-8e55-a9c1f477b43e
Smiles
CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc3ccc(cc3)N(C)C)C(=O)N4CC(=CC[C@H]4C(=O)N[C@@H](c5ccccc5)C(=O)O[C@H](C)[C@@H](C(=O)N1)NC(=O)c6c(cccn6)O)CN7CCOCC7
Formula
C50H63N9O10
Atropisomerism
No
Charge
0
Count
1
Stereochemistry
ABSOLUTE
Defined stereo
7
Ez centers
0
Molecular weight
950.0914
Optical activity
UNSPECIFIED
Stereo centers
7
Molfile
Marvin 01132105012D 69 75 0 0 1 0 999 V2000 5.8842 -0.3959 0.0000 C 0 0 2 0 0 0 0 0 0 2 0 0 5.8551 0.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7302 0.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9468 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6181 -0.8105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6360 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4803 0.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2967 -0.5452 0.0000 C 0 0 1 0 0 0 0 0 0 1 0 0 8.4471 -0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9805 0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5742 -1.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6717 -1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1979 -0.8274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9199 -2.7325 0.0000 C 0 0 1 0 0 0 0 0 0 2 0 0 10.7340 -2.6103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2411 -3.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9313 -4.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0552 -3.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3567 -2.3793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1730 -2.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6827 -2.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3754 -3.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5610 -3.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2510 -4.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3291 -3.5963 0.0000 C 0 0 1 0 0 0 0 0 0 1 0 0 9.8473 -4.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0762 -3.6547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3553 -3.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0969 -2.5171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4760 -3.9464 0.0000 C 0 0 1 0 0 0 0 0 0 2 0 0 5.8260 -3.6065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 -4.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8999 -4.6540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3209 -3.5037 0.0000 C 0 0 2 0 0 0 0 0 0 2 0 0 3.6068 -3.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8456 -3.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9518 -2.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3591 -2.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6638 -2.3770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 -1.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 -2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 -2.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 -3.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 -3.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 -2.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4362 -2.6701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6408 -1.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6671 -1.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7329 -0.8061 0.0000 C 0 0 2 0 0 0 0 0 0 2 0 0 3.0129 -0.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 -0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7808 0.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9564 0.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5394 -0.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9527 -1.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7758 -1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 -0.3709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8751 -0.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7043 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 -0.3907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4465 0.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1619 -0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1550 -1.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4718 -4.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 -5.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7484 -6.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4614 -6.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1804 -6.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1814 -5.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 5 1 0 0 0 0 1 62 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 1 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 12 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 1 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 23 18 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 1 0 0 0 27 25 1 0 0 0 0 28 27 1 0 0 0 0 28 29 2 0 0 0 0 30 28 1 0 0 0 0 30 31 1 6 0 0 0 30 64 1 0 0 0 0 32 31 1 0 0 0 0 32 33 2 0 0 0 0 34 32 1 0 0 0 0 34 35 1 6 0 0 0 46 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 2 0 0 0 0 37 38 1 0 0 0 0 45 37 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 44 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 46 45 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 49 47 1 0 0 0 0 49 50 1 6 0 0 0 49 60 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 56 51 2 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 57 1 0 0 0 0 55 56 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 60 61 1 0 0 0 0 62 60 1 0 0 0 0 62 63 2 0 0 0 0 64 65 1 0 0 0 0 69 64 2 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 M END
Count amount
Type
MOL RATIO
Average
1
Units
MOL RATIO
Uuid
5ca1fadc-3d7c-4fdf-819d-8e73ff13c63e

Structure

ID: 01636e2e-6518-49c1-92a7-4a2b787edb5e
Formula: C50H63N9O10
Atropisomerism: No
Charge: 0
Count: 1
Stereochemistry: ABSOLUTE
Defined stereo: 7
Ez centers: 0
Molecular weight: 950.0914
Optical activity: UNSPECIFIED
Stereo centers: 7
Molfile: Marvin 01132100242D 71 77 0 0 1 0 999 V2000 4.4362 -2.6701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3209 -3.5037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9766 -4.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8260 -3.6065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6717 -1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9199 -2.7325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3291 -3.5963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1619 -0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6181 -0.8105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 -0.3907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7329 -0.8061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6408 -1.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6360 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2967 -0.5452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5742 -1.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7340 -2.6103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2411 -3.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9313 -4.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0552 -3.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3567 -2.3793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1730 -2.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6827 -2.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3754 -3.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5610 -3.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2510 -4.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1979 -0.8274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4471 -0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9805 0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4803 0.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9468 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7302 0.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8551 0.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8842 -0.3959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8801 -1.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1550 -1.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4465 0.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0129 -0.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 -0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7808 0.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9564 0.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5394 -0.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9527 -1.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7758 -1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 -0.3709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8751 -0.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7043 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6671 -1.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 -2.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9518 -2.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8456 -3.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6068 -3.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3591 -2.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6638 -2.3770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 -1.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 -2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 -2.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 -3.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 -3.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 -4.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8999 -4.6540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4760 -3.9464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3553 -3.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4718 -4.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 -5.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7484 -6.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4614 -6.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1804 -6.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1814 -5.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0969 -2.5171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0762 -3.6547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8473 -4.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 35 2 0 0 0 0 2 3 1 0 0 0 0 10 36 1 0 0 0 0 17 18 2 0 0 0 0 11 37 1 6 0 0 0 3 4 1 0 0 0 0 37 38 1 0 0 0 0 17 19 1 0 0 0 0 38 39 2 0 0 0 0 5 6 1 0 0 0 0 39 40 1 0 0 0 0 19 20 2 0 0 0 0 40 41 2 0 0 0 0 6 7 1 0 0 0 0 41 42 1 0 0 0 0 20 21 1 0 0 0 0 42 43 2 0 0 0 0 43 38 1 0 0 0 0 8 33 1 0 0 0 0 41 44 1 0 0 0 0 21 22 2 0 0 0 0 44 45 1 0 0 0 0 33 9 1 0 0 0 0 44 46 1 0 0 0 0 22 23 1 0 0 0 0 12 47 2 0 0 0 0 10 11 1 0 0 0 0 1 48 1 0 0 0 0 23 24 2 0 0 0 0 48 49 1 0 0 0 0 24 19 1 0 0 0 0 49 50 2 0 0 0 0 8 10 1 0 0 0 0 50 51 1 0 0 0 0 51 2 1 0 0 0 0 24 25 1 0 0 0 0 49 52 1 0 0 0 0 1 12 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 5 26 2 0 0 0 0 11 12 1 0 0 0 0 14 27 1 1 0 0 0 13 14 1 0 0 0 0 27 28 1 0 0 0 0 53 58 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 9 13 1 0 0 0 0 2 59 1 1 0 0 0 13 29 2 0 0 0 0 3 60 2 0 0 0 0 5 15 1 0 0 0 0 4 61 1 0 0 0 0 9 30 1 0 0 0 0 61 62 1 0 0 0 0 14 15 1 0 0 0 0 61 63 1 6 0 0 0 30 31 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 31 32 1 0 0 0 0 65 66 2 0 0 0 0 6 16 1 1 0 0 0 66 67 1 0 0 0 0 32 33 1 0 0 0 0 67 68 2 0 0 0 0 68 63 1 0 0 0 0 1 2 1 0 0 0 0 62 69 2 0 0 0 0 33 34 1 1 0 0 0 62 70 1 0 0 0 0 16 17 1 0 0 0 0 7 71 1 1 0 0 0 70 7 1 0 0 0 0 M END
Smiles: CC[C@@H]1C(=O)N2CCC[C@@]2([H])C(=O)N(C)[C@@H](Cc3ccc(cc3)N(C)C)C(=O)N4CC(=CC[C@@]4([H])C(=O)N[C@@H](c5ccccc5)C(=O)O[C@H](C)[C@@H](C(=O)N1)NC(=O)c6c(cccn6)O)CN7CCOCC7
References: 6356c412-b6ef-46bc-9e44-cf03d0714e0d, 99961423-7bad-4344-aaa6-d551e83b281d, 20bb783f-cf46-4fed-8dbe-d90291b85439