819:, which are not searchable for chemical content. The full InChI turned out to be too lengthy for easy searching, and therefore the InChIKey was developed. There is a very small, but nonzero chance of two different molecules having the same InChIKey, but the probability for duplication of only the first 14 characters has been estimated as only one duplication in 75 databases each containing one billion unique structures. With all databases currently having below 50 million structures, such duplication appears unlikely at present. A recent study more extensively studies the collision rate finding that the experimental collision rate is in agreement with the theoretical expectations.
319:
protons. Different input structures may give the same result; for example, acetic acid and acetate would both give the same core parent structure, that of acetic acid. A core parent structure may be disconnected, consisting of more than one component, in which case the sublayers in the InChI usually consist of sublayers for each component, separated by semicolons (periods for the chemical formula sublayer). One way this can happen is that all metal atoms are disconnected during normalization; so, for example, the InChI for tetraethyllead will have five components, one for lead and four for the ethyl groups.
101:
264:, and electronic charge information. Not all layers have to be provided; for instance, the tautomer layer can be omitted if that type of information is not relevant to the particular application. The InChI algorithm converts input structural information into a unique InChI identifier in a three-step process: normalization (to remove redundant information), canonicalization (to generate a unique number label for each atom), and serialization (to give a string of characters).
879:
447:, which is a fully standardized InChI flavor maintaining the same level of attention to structure details and the same conventions for drawing perception. The remaining information is structured as a sequence of layers and sub-layers, with each layer providing one specific type of information. The layers and sub-layers are separated by the delimiter "
745:
461:(no prefix). This is the only sublayer that must occur in every InChI. Numbers used throughout the InChI are given in the formula's element order excluding hydrogen atoms. For example, "/C10H16N5O13P3" implies that atoms numbered 1–10 are carbons, 11–15 are nitrogens, 16–28 are oxygens, and 29–31 are phosphorus.
271:
in three respects: firstly, they are freely usable and non-proprietary; secondly, they can be computed from structural information and do not have to be assigned by some organization; and thirdly, most of the information in an InChI is human readable (with practice). InChIs can thus be seen as akin
385:
can be appended, which may contain various additional sublayers; this cannot be done in standard InChI though, so different tautomers will have the same standard InChI (for example, alanine will give the same standard InChI whether input in a neutral or a zwitterionic form.) Finally, a nonstandard
292:
In
January 2009 the 1.02 version of the InChI software was released. This provided a means to generate so called standard InChI, which does not allow for user selectable options in dealing with the stereochemistry and tautomeric layers of the InChI string. The standard InChIKey is then the hashed
288:
The InChIKey, sometimes referred to as a hashed InChI, is a fixed length (27 character) condensed digital representation of the InChI that is not human-understandable. The InChIKey specification was released in
September 2007 in order to facilitate web searches for chemical compounds, since these
318:
In order to avoid generating different InChIs for tautomeric structures, before generating the InChI, an input chemical structure is normalized to reduce it to its so-called core parent structure. This may involve changing bond orders, rearranging formal charges and possibly adding and removing
634:
905:
As the InChI cannot be reconstructed from the InChIKey, an InChIKey always needs to be linked to the original InChI to get back to the original structure. InChI Resolvers act as a lookup service to make these links, and prototype services are available from
280:
notation and, in contrast to SMILES strings, every structure has a unique InChI string, which is important in database applications. Information about the 3-dimensional coordinates of atoms is not represented in InChI; for this purpose a format such as
468:"). The atoms in the chemical formula (except for hydrogens) are numbered in sequence; this sublayer describes which atoms are connected by bonds to which other ones. The type of those bonds is later specified in the stereochemical layer prefixed by "
934:
The format was originally called IChI (IUPAC Chemical
Identifier), then renamed in July 2004 to INChI (IUPAC-NIST Chemical Identifier), and renamed again in November 2004 to InChI (IUPAC International Chemical Identifier), a trademark of IUPAC.
293:
version of the standard InChI string. The standard InChI will simplify comparison of InChI strings and keys generated by different groups, and subsequently accessed via diverse sources such as databases and web resources.
943:
Scientific direction of the InChI standard is carried out by the IUPAC Division VIII Subcommittee, and funding of subgroups investigating and defining the expansion of the standard is carried out by both
830:
sublayer of the charge layer) of the InChI. The second part consists of 10 characters resulting from a hash of the remaining layers of the InChI, a single character indicating the kind of InChIKey (
338:
portion of the charge layer tells how many protons (hydrogen ions) must be added to or removed from it to regenerate the original structure. If present, the stereochemical layer, with sublayers
740:{\displaystyle {\ce {\mathsf {H-{\overset {\displaystyle H \atop |}{\underset {| \atop \displaystyle H}{C}}}-{\overset {\displaystyle H \atop |}{\underset {| \atop \displaystyle H}{C}}}-O-H}}}}
1243:
1186:. However, the adoption is not straightforward, and many databases show a discrepancy between the chemical structures and the InChI they contain, which is a problem for linking databases.
767:
273:
233:, designed to provide a standard way to encode molecular information and to facilitate the search for such information in databases and on the web. Initially developed by the
289:
were problematic with the full-length InChI. Unlike the InChI, the InChIKey is not unique: though collisions are expected to be extremely rare, there are known collisions.
241:(NIST) from 2000 to 2005, the format and algorithms are non-proprietary. Since May 2009, it has been developed by the InChI Trust, a nonprofit charity from the
451:" and start with a characteristic prefix letter (except for the chemical formula sub-layer of the main layer). The six layers with important sublayers are:
2014:
is a free JavaScript based molecular editor that generates InChI and InChI Key in a web browser, which allows for easy web searches of chemical compounds
390:
layer can be added, which effectively gives a new InChI generated without breaking bonds to metal atoms. This may contain various sublayers, including
2039:
891:
InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
322:
The first, main, layer of the InChI refers to this core parent structure, giving its chemical formula, non-hydrogen connectivity without bond order (
234:
1251:
238:
980:
The InChI Trust has developed software to generate the InChI, InChIKey and other identifiers. The release history of this software follows.
1200:
277:
300:, of which IUPAC is a member. Version 1.06 and was released in December 2020. Prior to 1.04, the software was freely available under the
1976:
952:. The InChI Trust funds the development, testing and documentation of the InChI. Current extensions are being defined to handle
310:
The current software version is 1.07.1 (August 2024), uses the MIT license, and may be downloaded from the InChI GitHub site.
2032:
1941:
1226:
uses JNI-InChI to generate InChIs, can convert InChIs into structures, and generate tautomers based on the InChI algorithms
1433:
822:
The InChIKey currently consists of three parts separated by hyphens, of 14, 10 and one character(s), respectively, like
592:") for tautomeric hydrogens; contains some or all of the above types of layers except atom connections; may end with "
1973:
that allows generation of InChI and conversion of InChI to structure (also SMILES and generation of other properties)
1970:
1030:
915:
217:
1463:
2025:
1967:
282:
2191:
2181:
1930:
80:
603:"); contains the whole InChI of a structure with reconnected metal atoms; never included in standard InChI
2007:
826:. The first 14 characters result from a SHA-256 hash of the connectivity information (the main layer and
816:
54:
1935:
1483:
Goodman, Jonathan M.; Pletnev, Igor; Thiessen, Paul; Bolton, Evan; Heller, Stephen R. (December 2021).
1223:
907:
1195:
1175:
1595:
Heller, Stephen R.; McNaught, Alan; Pletnev, Igor; Stein, Stephen; Tchekhovskoi, Dmitrii (2015).
1983:, implementation to draw structures (or open other file formats) and output to InChI file format
296:
The continuing development of the standard has been supported since 2010 by the not-for-profit
1535:
2201:
1743:
378:) gives isotopic information. These are the only layers which can occur in a standard InChI.
1874:"Consistency of systematic chemical identifiers within and between small-molecule databases"
2196:
2124:
1989:
implements its own InChI parser and uses the IUPAC implementation to generate InChI strings
1830:
423:
1566:
8:
2129:
1211:
307:
license,. Versions 1.05 and 1.06 used a custom license called IUPAC-InChI Trust
License.
301:
268:
1834:
1323:
100:
2186:
2084:
1900:
1873:
1854:
1786:
1759:
1674:
1647:
1623:
1596:
1511:
1484:
1407:
1380:
1300:
1273:
608:
230:
127:
1646:
Pletnev, I.; Erin, A.; McNaught, A.; Blinov, K.; Tchekhovskoi, D.; Heller, S. (2012).
1567:"IUPAC/InChI-Trust Licence for the International Chemical Identifier (InChI) Software"
972:, and once accepted by the Division VIII Subcommittee will be added to the algorithm.
2097:
2074:
2069:
1905:
1846:
1791:
1679:
1628:
1516:
1412:
1305:
965:
961:
487:
116:
1858:
1721:
2102:
2054:
1953:
1895:
1885:
1838:
1781:
1771:
1669:
1659:
1618:
1608:
1506:
1496:
1402:
1392:
1295:
1285:
458:
194:
153:
146:
111:
838:
for nonstandard), and a character indicating the version of InChI used (currently
2150:
2116:
2092:
2011:
1697:
1206:
261:
1947:
1758:
Grethe, Guenter; Blanke, Gerd; Kraut, Hans; Goodman, Jonathan M. (9 May 2018).
1501:
969:
807:
algorithm), designed to allow for easy web searches of chemical compounds. The
509:
482:"). Describes how many hydrogen atoms are connected to each of the other atoms.
242:
1963:
1842:
1776:
1613:
1397:
2175:
1441:
1379:
Heller, S.R.; McNaught, A.; Pletnev, I.; Stein, S.; Tchekhovskoi, D. (2015).
800:
774:
2134:
1909:
1890:
1850:
1795:
1683:
1664:
1632:
1520:
1416:
1309:
1272:
Heller, S.; McNaught, A.; Stein, S.; Tchekhovskoi, D.; Pletnev, I. (2013).
1166:
The InChI has been adopted by many larger and smaller databases, including
889:
has the structure shown on the right. The standard InChI for morphine is
607:
The delimiter-prefix format has the advantage that a user can easily use a
2017:
1950:
Generates and resolves InChI/InChIKeys and many other chemical identifiers
1290:
815:. Most chemical structures on the Web up to 2007 have been represented as
1986:
1808:
949:
843:
783:
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
1944:
InChI final version 1.02 and explanation of
Standard InChI, January 2009
1724:
1179:
1167:
923:
842:
for version 1). Finally, the single character at the end indicates the
408:
381:
If the user wants to specify an exact tautomer, a fixed hydrogen layer
226:
89:
25:
1348:
1216:
878:
120:
1980:
886:
516:
475:
253:
1219:
generates InChI and InChIKeys for drawn structures or opened files
766:
1183:
957:
953:
919:
911:
804:
749:
550:
257:
1992:
2155:
1957:
1271:
1171:
926:
has had a resolver until July 2015 when it was decommissioned.
527:
167:
136:
2004:
2001:
implements an InChI and InChI Key search of spectral libraries
1995:
implements an InChI and InChI Key search of spectral libraries
1925:
1274:"InChI - the worldwide chemical structure identifier standard"
611:
search to find identifiers that match only in certain layers.
252:
of information — the atoms and their bond connectivity,
209:
1998:
1543:
1437:
945:
206:
132:
1482:
439:. If the InChI is standard, this is followed by the letter
354:, gives stereochemical information, and the isotopic layer
304:
1760:"International chemical identifier for reactions (RInChI)"
1594:
1378:
1645:
248:
The identifiers describe chemical substances in terms of
200:
1757:
1648:"InChIKey collision resistance: An experimental testing"
712:
694:
674:
656:
245:
which works to implement and promote the use of InChI.
1821:
Warr, W.A. (2015). "Many InChIs and quite some feat".
1244:"IUPAC International Chemical Identifier Project Page"
334:
portion of the charge layer gives its charge, and the
1434:"The IUPAC International Chemical Identifier (InChI)"
706:
698:
668:
660:
637:
276:. They can express more information than the simpler
218:
203:
1597:"InChI, the IUPAC International Chemical Identifier"
1381:"InChI, the IUPAC International Chemical Identifier"
1536:"The IUPAC International Chemical Identifier:InChl"
1485:"InChI version 1.06: now more than 99.99% reliable"
1124:IUPAC/InChI Trust InChI Licence 1.0, and BSD-style
846:of the core parent structure, corresponding to the
197:
1871:
739:
1872:Akhondi, S. A.; Kors, J. A.; Muresan, S. (2012).
272:to a general and extremely formalized version of
235:International Union of Pure and Applied Chemistry
2173:
1461:
1590:
1588:
1586:
1428:
1426:
541:type of stereochemistry information (prefix: "
239:National Institute of Standards and Technology
2033:
1931:Description of the canonicalization algorithm
1753:
1751:
1583:
1464:"InChIKey collision: the DIY copy/pastables"
1423:
1201:Simplified molecular-input line-entry system
596:" sublayer; never included in standard InChI
435:" followed by the version number, currently
2047:
1527:
1374:
1372:
1370:
1368:
1366:
2040:
2026:
1823:Journal of Computer-Aided Molecular Design
1748:
1561:
1559:
893:and the standard InChIKey for morphine is
99:
1899:
1889:
1785:
1775:
1673:
1663:
1622:
1612:
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1500:
1406:
1396:
1299:
1289:
938:
732:
724:
707:
699:
689:
669:
661:
651:
640:
526:tetrahedral stereochemistry of atoms and
1714:
1533:
1363:
877:
765:
1556:
1230:
2174:
1462:E.L. Willighagen (17 September 2011).
728:
720:
682:
644:
2021:
1948:NCI/CADD Chemical Identifier Resolver
1113:Experimental large molecule support.
862:, ... if protons should be added and
803:version of the full InChI (using the
326:sublayer) and hydrogen connectivity (
1820:
1138:IUPAC/InChI Trust InChI Licence 1.0
1106:IUPAC/InChI Trust InChI Licence 1.0
1088:IUPAC/InChI Trust InChI Licence 1.0
431:Every InChI starts with the string "
397:
1109:Support for elements 113-118 added.
1093:Support for elements 105-112 added.
267:InChIs differ from the widely used
13:
1440:. 5 September 2007. Archived from
900:
870:, ... if they should be removed.)
705:
692:
667:
654:
16:Identifier for chemical substances
14:
2213:
1919:
916:European Bioinformatics Institute
759:InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
182:International Chemical Identifier
193:
1865:
1814:
1802:
1737:
1690:
1639:
1070:InChI v. 1.03 source code docs
60:1.07.1 / August 9, 2024
1954:PubChem online molecule editor
1476:
1455:
1341:
1316:
1265:
1236:
850:sublayer of the charge layer (
583:" for isotopic stereochemistry
1:
1698:"Technical FAQ - InChI Trust"
1111:Experimental polymer support.
1036:Adds InChIKey functionality.
811:is the hashed counterpart of
358:(which may contain sublayers
313:
1744:InChI Resolver, 27 July 2015
1722:"InChI=1/C17H19NO3/c1-18..."
1542:. Vol. 28, no. 6.
1050:Changed format for InChIKey.
795:The condensed, 27 character
599:Reconnected layer (prefix: "
455:Main layer (always present)
7:
1809:Downloads of InChI Software
1349:"The InChI Trust and IUPAC"
1189:
1161:
1052:Introduces standard InChI.
975:
895:BQJCRHHNABKAKU-KBQPJGBKSA-N
824:XXXXXXXXXXXXXX-YYYYYYYYFV-P
790:
557:"), may include sublayers:
464:Atom connections (prefix: "
10:
2218:
1938:a presentation to the W3C.
1878:Journal of Cheminformatics
1764:Journal of Cheminformatics
1652:Journal of Cheminformatics
1601:Journal of Cheminformatics
1502:10.1186/s13321-021-00517-z
1489:Journal of Cheminformatics
1385:Journal of Cheminformatics
1278:Journal of Cheminformatics
1127:Computes reaction InChIs.
873:
500:proton sublayer (prefix: "
493:charge sublayer (prefix: "
2143:
2115:
2083:
2062:
2053:
1843:10.1007/s10822-015-9854-3
1777:10.1186/s13321-018-0277-8
1614:10.1186/s13321-015-0068-4
1572:. IUPAC/InChI-Trust. 2020
1398:10.1186/s13321-015-0068-4
1324:"What on Earth is InChI?"
1224:Chemistry Development Kit
1141:Revised polymer support.
908:National Cancer Institute
419:
407:
162:
152:
142:
126:
110:
79:
75:
53:
49:
34:
24:
1964:ChemSpider Compound APIs
1811:, accessed Jan. 8, 2021.
1196:Molecular Query Language
1176:Golm Metabolome Database
588:Fixed-H layer (prefix: "
409:Internet media type
38:April 15, 2005
2063:Non-structural formulas
2048:Molecular visualization
1540:Chemistry International
1534:McNaught, Alan (2006).
929:
564:" for isotopic hydrogen
1891:10.1186/1758-2946-4-35
1665:10.1186/1758-2946-4-39
939:Continuing development
883:
778:
741:
2192:Chemical file formats
2182:Chemical nomenclature
1291:10.1186/1758-2946-5-7
1155:Code moved to GitHub
1095:CML support removed.
986:Software and version
881:
769:
742:
62:; 38 days ago
2125:Ball-and-stick model
1231:Notes and references
854:for no protonation,
635:
424:chemical file format
269:CAS registry numbers
2130:Space-filling model
2085:Structural formulas
1936:Googling for InChIs
1835:2015JCAMD..29..681W
1444:on October 30, 2007
1212:SYBYL Line Notation
616:
404:
231:chemical substances
21:
2010:2015-01-06 at the
1942:InChI Release 1.02
1024:InChI v. 1.02beta
962:Markush structures
884:
882:Morphine structure
779:
737:
710:
704:
702:
672:
666:
664:
620:Structural formula
614:
402:
19:
2169:
2168:
2111:
2110:
2098:Condensed formula
2075:Molecular formula
2070:Empirical formula
2055:Chemical formulas
1960:/SMARTS and InChI
1159:
1158:
834:for standard and
809:standard InChIKey
788:
787:
772:
734:
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709:
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679:
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515:double bonds and
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398:Format and layers
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117:Microsoft Windows
2209:
2117:Molecular models
2103:Skeletal formula
2060:
2059:
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2019:
2018:
1926:IUPAC InChI site
1914:
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1259:
1250:. Archived from
1240:
1146:InChI v. 1.07.1
983:
982:
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504:" for "protons")
503:
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478:atoms (prefix: "
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459:Chemical formula
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414:chemical/x-inchi
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2012:Wayback Machine
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1207:Molecule editor
1192:
1164:
1118:RInChI v. 1.00
1112:
1110:
1094:
1092:
1051:
978:
970:organometallics
941:
932:
912:UniChem service
903:
901:InChI resolvers
894:
890:
876:
867:
863:
859:
855:
851:
847:
839:
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623:standard InChI
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531:
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1829:(8): 681–694.
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2202:Open formats
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2135:CPK coloring
1977:MarvinSketch
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1728:. Retrieved
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1705:. Retrieved
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1574:. Retrieved
1547:. Retrieved
1539:
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1467:. Retrieved
1457:
1446:. Retrieved
1442:the original
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1343:
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1327:
1318:
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1267:
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1252:the original
1247:
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1152:MIT License
1091:New license.
1015:August 2006
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237:(IUPAC) and
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170:.inchi-trust
143:Available in
94:/IUPAC-InChI
26:Developer(s)
2197:Identifiers
1999:SpectraBase
1966:ChemSpider
1121:March 2017
1073:March 2011
1003:April 2005
1000:InChI v. 1
950:InChI Trust
844:protonation
567:sublayers "
302:open-source
298:InChI Trust
274:IUPAC names
158:MIT License
30:InChI Trust
2176:Categories
2144:Other ways
1730:2007-09-18
1725:Chemspider
1707:2021-01-08
1576:2022-08-09
1549:2007-09-18
1469:2012-11-06
1448:2007-09-18
1355:August 22,
1258:2012-12-05
1180:OpenPHACTS
1168:ChemSpider
1149:Aug. 2024
1135:Dec. 2020
1103:Jan. 2017
1085:Sep. 2011
1060:June 2010
1044:Jan. 2009
1027:Sep. 2007
924:ChemSpider
777:with InChI
560:sublayer "
519:(prefix: "
314:Generation
254:tautomeric
227:identifier
190:pronounced
81:Repository
67:2024-08-09
42:2005-04-15
2187:Encodings
1884:(1): 35.
1770:(1): 45.
1658:(1): 39.
1495:(1): 40.
1328:IUPAC 100
1217:Bioclipse
1063:LGPL 2.1
1047:LGPL 2.1
995:Comments
966:reactions
817:GIF files
729:−
721:−
683:−
645:−
615:Examples
517:cumulenes
121:Unix-like
2008:Archived
1981:ChemAxon
1910:23237381
1859:31786997
1851:26081259
1796:24152584
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1633:26136848
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1417:26136848
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1203:(SMILES)
1190:See also
1162:Adoption
992:License
976:Software
958:mixtures
954:polymers
948:and the
887:Morphine
797:InChIKey
791:InChIKey
609:wildcard
551:Isotopic
476:Hydrogen
128:Platform
1901:3539895
1831:Bibcode
1787:4015173
1675:3558395
1624:4486400
1512:8147039
1408:4486400
1301:3599061
1184:PubChem
920:PubChem
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874:Example
805:SHA-256
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258:isotope
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154:License
147:English
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90:github
2161:InChl
1979:from
1855:S2CID
1570:(PDF)
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946:IUPAC
799:is a
222:-chee
186:InChI
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