2-NAPHTHACENECARBOXAMIDE, 4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,5,6,10,12,12A-HEXAHYDR… — Substances (GSRS)

Codes

Uuid
f3a65048-5a23-460d-a826-3c62207a843d
Code
15251-48-6
Type
NON-SPECIFIC STOICHIOMETRY
Url
https://commonchemistry.cas.org/detail?cas_rn=15251-48-6
Code system
CAS
References
99050d23-61a2-4312-b1c3-9771f3651cf7, 9bcd0e3c-eb16-4c88-93bc-a71075ad4a17
Uuid
97194fe1-8f83-4381-a2a4-77a57e9e5845
Code
C66287
Type
PRIMARY
Url
https://ncit.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI%20Thesaurus&code=C66287
Code system
NCI_THESAURUS
References
99050d23-61a2-4312-b1c3-9771f3651cf7
Uuid
cdc98a12-744e-4841-ad6a-5c051fbb318e
Code
13303-91-8
Type
PRIMARY
Url
https://commonchemistry.cas.org/detail?cas_rn=13303-91-8
Code system
CAS
References
99050d23-61a2-4312-b1c3-9771f3651cf7, 6dca27c6-3fb3-4aed-b3df-cd789b8c3dc6
Uuid
30b93f58-a08e-4cff-a24e-eb90c83f8139
Code
82065
Comments
RxNorm
Type
PRIMARY
Url
https://rxnav.nlm.nih.gov/REST/rxcui/82065/allProperties.xml?prop=all
Code system
RXCUI
References
99050d23-61a2-4312-b1c3-9771f3651cf7
Uuid
a202e470-28cf-4610-a479-517ede8eefc2
Code
SUB03600MIG
Type
PRIMARY
Code system
EVMPD
References
99050d23-61a2-4312-b1c3-9771f3651cf7
Uuid
03067047-9039-4025-a5f9-c8ff2e5f6770
Code
CHEMBL1517
Type
PRIMARY
Url
https://www.ebi.ac.uk/chembl/compound/inspect/CHEMBL1517
Code system
ChEMBL
References
99050d23-61a2-4312-b1c3-9771f3651cf7
Uuid
0e0e674a-a1a5-4410-b9cd-a8b4f4c2d8c3
Code
239-293-7
Type
PRIMARY
Url
https://echa.europa.eu/substance-information/-/substanceinfo/100.035.706
Code system
ECHA (EC/EINECS)
References
99050d23-61a2-4312-b1c3-9771f3651cf7
Uuid
230244f7-3907-4bb3-8575-fab752e0af0c
Code
54714250
Type
PRIMARY
Url
https://pubchem.ncbi.nlm.nih.gov/compound/54714250
Code system
PUBCHEM
References
99050d23-61a2-4312-b1c3-9771f3651cf7
Uuid
fbcd6f59-8eb5-f50a-62d4-4065f0b60cf1
Code
Oxytetracycline calcium
Type
PRIMARY
Url
https://en.wikipedia.org/wiki/Oxytetracycline_calcium
Code system
WIKIPEDIA
References
75aba2a9-b464-f269-e696-ab2be048cb94
Uuid
0c7cac40-6baa-b41a-0a3e-49f28159a0e0
Code
C1595
Comments
Pharmacologic Substance[C1909]|Anti-Infective Agent[C254]|Antibiotic[C258]|Tetracycline Antibiotic
Type
CONCEPT
Url
https://ncit.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI%20Thesaurus&code=C1595
Code system
NCI_THESAURUS
References
77f3baa6-7bae-2a0e-d7b5-742d99cd9def
Uuid
94a81bec-feff-ab49-7e60-9eab04b39dd4
Code
DBSALT001478
Type
PRIMARY
Url
https://go.drugbank.com/drugs/DBSALT001478
Code system
DRUG BANK
References
77f3baa6-7bae-2a0e-d7b5-742d99cd9def
Uuid
a90240f5-f345-4518-a230-6658c814784a
Code
C8MRZ07FDV
Type
PRIMARY
Code system
FDA UNII
+1 more not shown

Relationships

Uuid
95c7b5bf-5685-40a9-a1d2-11cba31fe71c
Type
ACTIVE MOIETY
Related substance
Uuid
f63b26d4-9cb7-4b59-8b1a-4ba0be526ed2
Refuuid
e4eb9e66-ebef-4f6e-8a51-b97db00ce5ae
Name
OXYTETRACYCLINE ANHYDROUS
UNII
SLF0D9077S
Linking ID
SLF0D9077S
Ref pname
OXYTETRACYCLINE ANHYDROUS
Substance class
reference
Uuid
d3ce4e19-9314-42ff-ac5c-c8c95fb931bb
Type
PARENT->SALT/SOLVATE
Related substance
Uuid
277bb222-ccc6-4472-ab6d-7e36d91ad890
Refuuid
e4eb9e66-ebef-4f6e-8a51-b97db00ce5ae
Name
OXYTETRACYCLINE ANHYDROUS
UNII
SLF0D9077S
Linking ID
SLF0D9077S
Ref pname
OXYTETRACYCLINE ANHYDROUS
Substance class
reference

Names

Uuid
2789b48f-19db-48de-ba14-391fa5d83215
Type
cn
Preferred
false
Display name
false
Name
2-NAPHTHACENECARBOXAMIDE, 4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,5,6,10,12,12A-HEXAHYDROXY-6-METHYL-1,11-DIOXO-, CALCIUM SALT, (4S-(4.ALPHA.,4A.ALPHA.,5.ALPHA.,5A.ALPHA.,6.BETA.,12A.ALPHA.))-
StdName
2-NAPHTHACENECARBOXAMIDE, 4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,5,6,10,12,12A-HEXAHYDROXY-6-METHYL-1,11-DIOXO-, CALCIUM SALT, (4S-(4.ALPHA.,4A.ALPHA.,5.ALPHA.,5A.ALPHA.,6.BETA.,12A.ALPHA.))-
Languages
en
References
ea88b06c-a8bc-4952-a0ac-c0e0fe85f25a
Uuid
260ed659-63e0-44fe-9601-fce93f483169
Name
4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide calcium salt
StdName
4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,5,6,10,12,12A-HEXAHYDROXY-6-METHYL-1,11-DIOXO-2-NAPHTHACENECARBOXAMIDE CALCIUM SALT
Type
cn
Preferred
false
Display name
false
Languages
en
References
ea88b06c-a8bc-4952-a0ac-c0e0fe85f25a
Uuid
2a7ab2a5-f49f-40f6-b93d-d967826b5dba
Name
CALCIUM DIOXYTETRACYCLINE
StdName
CALCIUM DIOXYTETRACYCLINE
Type
cn
Preferred
false
Display name
false
Languages
en
References
5a596a7b-aa79-4868-b951-471d35e989d9
Uuid
4fd1cb0d-2404-405c-b4a7-21ed896a34c4
Name
OXYTETRACYCLINE CALCIUM
StdName
OXYTETRACYCLINE CALCIUM
Type
cn
Preferred
false
Display name
true
Languages
en
References
5aceff10-103a-4a10-ac49-97510d9c9892, 36ed4563-5d46-436b-859e-d7ba944808d1, f56822eb-19d7-48e9-8981-7e3cd2dec00c, e0d471bd-9a1b-443f-9af9-7cff2b6f3787, 85b6096a-2e07-4953-8f63-be3376c67f87, 4856588c-f8a3-4f85-8d0f-e8cd6c54c7a3, 6fb4ba76-5f92-41f5-91f7-340e93bb22da, fe307639-8d11-481c-9adf-efe30fc17a5f, ccd31138-d554-4176-8117-83b45cfab747, ae31561f-b0ab-4ce4-bf89-b3ef9204e275, c3496867-b256-4448-8cb2-97f2a09075f1
Uuid
b7a49b99-2fa2-4e74-b5f2-3eae85e9c981
Name
OXYTETRACYCLINE CALCIUM [MART.]
StdName
OXYTETRACYCLINE CALCIUM [MART.]
Type
cn
Preferred
false
Display name
false
Languages
en
References
5aceff10-103a-4a10-ac49-97510d9c9892
Uuid
8345ac1d-92a8-447c-ae6b-c62c064bb93d
Name
OXYTETRACYCLINE CALCIUM [ORANGE BOOK]
StdName
OXYTETRACYCLINE CALCIUM [ORANGE BOOK]
Type
cn
Preferred
false
Display name
false
Languages
en
References
e0d471bd-9a1b-443f-9af9-7cff2b6f3787
Uuid
39eab772-606c-a7fc-374c-eaeb9286ac52
Name
OXYTETRACYCLINE CALCIUM [USP IMPURITY]
StdName
OXYTETRACYCLINE CALCIUM [USP IMPURITY]
Type
cn
Preferred
false
Display name
false
Languages
en
References
fe307639-8d11-481c-9adf-efe30fc17a5f
Uuid
fa87f254-a900-4dff-a028-c220bf0c6d9f
Name
OXYTETRACYCLINE CALCIUM [VANDF]
StdName
OXYTETRACYCLINE CALCIUM [VANDF]
Type
cn
Preferred
false
Display name
false
Languages
en
References
6fb4ba76-5f92-41f5-91f7-340e93bb22da
Uuid
9a69ff2e-1c94-43bf-af7f-239a163534d5
Name
OXYTETRACYCLINE HEMICALCIUM
StdName
OXYTETRACYCLINE HEMICALCIUM
Type
cn
Preferred
false
Display name
false
Languages
en
References
f42a8e28-d57b-4771-9e12-8dd05fc5eb4b
Uuid
80eeaa03-b15c-7a85-201d-33bf76855af3
Name
Oxytetracycline calcium [WHO-DD]
StdName
OXYTETRACYCLINE CALCIUM [WHO-DD]
Type
cn
Preferred
false
Display name
false
Languages
en
References
dd896039-685c-78ed-4c6f-8bf8fad0d945

References

Uuid
85b6096a-2e07-4953-8f63-be3376c67f87
Citation
USP Dictionary 2010
Doc type
SRS
Public domain
true
Tags
NOMEN, PUBLIC_DOMAIN_RELEASE, AUTO_SELECTED
Uuid
ea88b06c-a8bc-4952-a0ac-c0e0fe85f25a
Citation
USP DICTIONARY 2010
Doc type
SRS
Public domain
true
Tags
NOMEN
Uuid
fe307639-8d11-481c-9adf-efe30fc17a5f
Citation
USP 33
Doc type
SRS
Public domain
true
Tags
NOMEN
Uuid
e0d471bd-9a1b-443f-9af9-7cff2b6f3787
Citation
ORANGE BOOK 2011
Doc type
SRS
Public domain
true
Tags
NOMEN
Uuid
5aceff10-103a-4a10-ac49-97510d9c9892
Citation
MARTINDALE 2011
Doc type
SRS
Public domain
true
Tags
NOMEN
Uuid
ae31561f-b0ab-4ce4-bf89-b3ef9204e275
Citation
WHO-DD
Doc type
SRS
Public domain
true
Tags
NOMEN
Uuid
6fb4ba76-5f92-41f5-91f7-340e93bb22da
Citation
NDF-RT
Doc type
SRS
Public domain
true
Tags
NOMEN
Uuid
5a596a7b-aa79-4868-b951-471d35e989d9
Citation
cfsan
Doc type
SRS
Public domain
true
Tags
NOMEN
Uuid
f42a8e28-d57b-4771-9e12-8dd05fc5eb4b
Citation
FDA_SRS
Doc type
SRS
Public domain
true
Tags
NOMEN
Uuid
99050d23-61a2-4312-b1c3-9771f3651cf7
Citation
SRS CODE IMPORT
Doc type
SRS
Public domain
true
Document date
1493389735000
Tags
NOMEN
Uuid
577d2717-d2ac-45eb-a830-bd4c631e0978
Citation
SRS import [C8MRZ07FDV]
Url
http://fdasis.nlm.nih.gov/srs/srsdirect.jsp?regno=C8MRZ07FDV
Doc type
SRS
Public domain
true
Document date
1493389735000
Tags
NOMEN
Uuid
4856588c-f8a3-4f85-8d0f-e8cd6c54c7a3
Citation
OXYTETRACYCLINE CALCIUM [USP]
Doc type
SRS_LOCATOR
Public domain
true
+10 more not shown

Moieties

Uuid
f7b53929-d804-465b-a660-553c83747034
ID
f7b53929-d804-465b-a660-553c83747034
Smiles
[Ca+2]
Formula
Ca
Atropisomerism
No
Charge
2
Count
1
Stereochemistry
ACHIRAL
Defined stereo
0
Ez centers
0
Molecular weight
40.078
Optical activity
NONE
Stereo centers
0
Molfile
Marvin 01132112502D 1 0 0 0 1 0 999 V2000 18.4554 -8.4979 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 M CHG 1 1 2 M END
Count amount
Type
MOL RATIO
Average
1
Units
MOL RATIO
Uuid
a5a803ce-244f-4632-9685-9c479fef27b6
Uuid
9396bd60-384b-44c8-ad1d-4fbab36945d5
ID
9396bd60-384b-44c8-ad1d-4fbab36945d5
Smiles
C[C@]1(c2cccc(c2C(=C3[C@@H]1[C@@H]([C@H]4C(C(=C(C(=O)[C@]4(C3=O)O)C(=O)N)O)N(C)C)[O-])O)O)O
Formula
C22H23N2O9
Atropisomerism
No
Charge
-1
Count
2
Stereochemistry
ABSOLUTE
Defined stereo
5
Ez centers
0
Molecular weight
459.4269
Optical activity
UNSPECIFIED
Stereo centers
6
Molfile
Marvin 01132107392D 33 36 0 0 1 0 999 V2000 13.0468 -9.2025 0.0000 C 0 0 1 0 0 0 0 0 0 2 0 0 13.0468 -10.0275 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.3238 -8.7854 0.0000 C 0 0 1 0 0 0 0 0 0 1 0 0 12.3238 -7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6101 -7.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6101 -6.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8871 -7.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1734 -7.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1734 -6.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4503 -7.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4503 -8.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1734 -9.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8871 -8.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6101 -9.1977 0.0000 C 0 0 2 0 0 0 0 0 0 2 0 0 11.1929 -9.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9439 -9.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0468 -7.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0468 -6.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7605 -7.9649 0.0000 C 0 0 2 0 0 0 0 0 0 2 0 0 13.7605 -7.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4744 -7.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4744 -6.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1973 -7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9249 -7.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6387 -8.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9249 -6.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1973 -8.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9249 -9.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4744 -9.2025 0.0000 C 0 0 1 0 0 0 0 0 0 2 0 0 14.4744 -10.0275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1973 -10.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7605 -10.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7605 -8.7899 0.0000 C 0 0 2 0 0 0 0 0 0 1 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 33 1 1 0 0 0 0 3 4 1 6 0 0 0 3 14 1 0 0 0 0 5 4 2 3 0 0 0 4 17 1 0 0 0 0 6 5 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 13 7 2 0 0 0 0 9 8 1 0 0 0 0 10 8 2 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 12 13 1 0 0 0 0 14 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 6 0 0 0 18 17 2 0 0 0 0 19 17 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 33 19 1 0 0 0 0 22 21 2 0 0 0 0 23 21 1 0 0 0 0 24 23 1 0 0 0 0 27 23 2 0 0 0 0 25 24 1 0 0 0 0 26 24 2 0 0 0 0 28 27 1 0 0 0 0 29 27 1 0 0 0 0 29 30 1 0 0 0 0 33 29 1 6 0 0 0 31 30 1 0 0 0 0 32 30 1 0 0 0 0 M CHG 1 2 -1 M END
Count amount
Type
MOL RATIO
Average
2
Units
MOL RATIO
Uuid
0998e133-c778-4b8f-b894-26164508605e

Structure

ID: 468f4661-c258-44a6-af19-a175e3a2abc1
Formula: 2C22H23N2O9.Ca
Atropisomerism: No
Charge: 0
Count: 1
Stereochemistry: ABSOLUTE
Defined stereo: 12
Ez centers: 0
Molecular weight: 958.9318
Optical activity: UNSPECIFIED
Stereo centers: 12
Molfile: Marvin 01132103422D 71 76 0 0 1 0 999 V2000 18.4554 -8.4979 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 13.7605 -7.9649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7605 -8.7899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7605 -9.6241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4744 -9.2025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1973 -8.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9249 -9.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1973 -7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4744 -7.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4744 -6.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9249 -7.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6387 -8.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9249 -6.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4744 -10.0275 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 15.1973 -10.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7605 -10.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0468 -9.2025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0468 -10.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3238 -8.7854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3238 -9.6149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3238 -7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0468 -7.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0468 -6.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6101 -7.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8871 -7.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8871 -8.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1734 -9.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4503 -8.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4503 -7.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1734 -7.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1734 -6.7368 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.6101 -9.1977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9439 -9.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1929 -9.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6101 -6.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7605 -7.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7605 -7.9649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7605 -8.7899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7605 -9.6241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4744 -9.2025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1973 -8.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9249 -9.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1973 -7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4744 -7.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4744 -6.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9249 -7.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6387 -8.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9249 -6.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4744 -10.0275 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 15.1973 -10.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7605 -10.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0468 -9.2025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0468 -10.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3238 -8.7854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3238 -9.6149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3238 -7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0468 -7.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0468 -6.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6101 -7.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8871 -7.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8871 -8.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1734 -9.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4503 -8.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4503 -7.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1734 -7.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1734 -6.7368 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.6101 -9.1977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9439 -9.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1929 -9.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6101 -6.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7605 -7.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32 19 1 0 0 0 0 35 24 2 0 0 0 0 2 36 1 1 0 0 0 3 2 1 0 0 0 0 3 4 1 1 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 10 9 2 0 0 0 0 11 8 1 0 0 0 0 12 11 1 0 0 0 0 13 11 2 0 0 0 0 5 14 1 1 0 0 0 15 14 1 0 0 0 0 16 14 1 0 0 0 0 17 3 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 2 1 0 0 0 0 23 22 1 0 0 0 0 24 21 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 31 30 1 0 0 0 0 30 25 2 0 0 0 0 26 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 1 0 0 0 37 71 1 1 0 0 0 38 37 1 0 0 0 0 44 37 1 0 0 0 0 57 37 1 0 0 0 0 38 39 1 1 0 0 0 40 38 1 0 0 0 0 52 38 1 0 0 0 0 40 41 1 0 0 0 0 40 49 1 1 0 0 0 42 41 1 0 0 0 0 41 43 2 0 0 0 0 43 44 1 0 0 0 0 46 43 1 0 0 0 0 45 44 2 0 0 0 0 47 46 1 0 0 0 0 48 46 2 0 0 0 0 50 49 1 0 0 0 0 51 49 1 0 0 0 0 52 53 1 1 0 0 0 52 54 1 0 0 0 0 67 54 1 0 0 0 0 54 55 1 1 0 0 0 54 56 1 0 0 0 0 56 57 2 0 0 0 0 59 56 1 0 0 0 0 58 57 1 0 0 0 0 70 59 2 0 0 0 0 60 59 1 0 0 0 0 61 60 1 0 0 0 0 65 60 2 0 0 0 0 62 61 2 0 0 0 0 61 67 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 66 65 1 0 0 0 0 67 68 1 6 0 0 0 67 69 1 1 0 0 0 M CHG 3 1 2 31 -1 66 -1 M STY 1 1 MUL M SCN 1 1 HT M SAL 1 15 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 M SAL 1 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 M SAL 1 15 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 M SAL 1 15 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 M SAL 1 10 62 63 64 65 66 67 68 69 70 71 M SPA 1 15 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 M SPA 1 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 M SPA 1 5 32 33 34 35 36 M SDI 1 4 9.0303 -10.8691 9.0303 -6.3076 M SDI 1 4 17.0587 -6.3076 17.0587 -10.8691 M SMT 1 2 M END
Smiles: C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@]([H])([C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)[C@H]([C@@]31[H])O)O)O)[O-])O.C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@]([H])([C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)[C@H]([C@@]31[H])O)O)O)[O-])O.[Ca+2]
References: 577d2717-d2ac-45eb-a830-bd4c631e0978, 85b6096a-2e07-4953-8f63-be3376c67f87