indigo's standard INCHI is different from INCHI's executable

[Karen Karapetyan]

Hi, The attached molecules with following code generates different INCHI's with indigo inchi and original INCHI executable. INCHI differs at atom 42 for the rec_250.sdf:

Indigo ind = new Indigo();

IndigoInchi indigo_inchi = new IndigoInchi(ind);

IndigoObject inchimolecule = ind.loadMolecule(ct());

string inchi = indigo_inchi.getInchi(inchimolecule);

string aux_info = indigo_inchi.getAuxInfo();

string inchi_key = indigo_inchi.getInchiKey(inchi);

string inchi_log = indigo_inchi.getLog();

INCHI key: JHVAMHSQVVQIOT-MFAJLEFUSA-N

InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1

AuxInfo=1/1/N:82,29,52,47,81,80,78,67,68,69,70,63,64,61,62,55,56,73,74,58,59,75,76,79,34,46,28,36,25,49,37,66,71,65,72,53,57,60,35,77,48,33,42,44,32,39,27,26,50,45,54,51,40,38,43,31,41,30,24,23,21,22,20,19,18,12,5,16,4,7,1,13,10,15,14,8,6,11,3,9,2,17/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/it:im/rA:87OOOOOOOOOOOOOOOOONNNNNNNC.eC.oC.eCCCCC.oC.eCC.eCC.oC.oC.oCCC.oCC.oC.oCCC.oC.oC.eCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHH/rB:;;;;;;;;;;;;;;;;;;;;;;;;s1s25;s18s26;s18s25;s25;d2s18;d3s20s27;s21s30;s19;s33;s4s34;s19s35;s5s32;s6s20;s22;d8s22s33;d9s19;s7s38;d11s21s39;s23s41;s10s39;s42;s37;s24s46;s12s44;s13s45;d14s23s48;s49;s50;d15s24;d+53;s53;s54;s55;d-56;s16d+58s59;d+57;s57;s61;d-62;d-63s64;s65;d+66;s66;s67;d-68;d-69s70;s71;d+72;s72;s73;d-74;s17d+75s76;;s17s78;s78;s80;s81;s27;s32;s33;s39;s44;/rC:8.3213,2.78,0;5.6846,1.035,0;8.283,1.4396,0;5.2599,-2.7648,0;4.1123,3.4975,0;8.5972,.2674,0;8.3372,-1.5279,0;5.1288,-1.3421,0;7.4287,-.7668,0;6.1821,1.2419,0;3.3978,.6099,0;7.2179,-3.7989,0;5.6052,2.6492,0;5.0744,-2.0401,0;6.7401,.3755,0;1.8249,2.5902,0;15.6346,.6214,0;6.2557,2.26,0;6.9702,-.6276,0;7.2516,.535,0;4.1123,1.8474,0;4.8267,-.2151,0;6.0849,-2.6235,0;6.6682,-.4463,0;6.9808,3.3723,0;7.4975,2.7354,0;7.0526,2.0464,0;6.2149,3.079,0;7.1944,4.1692,0;5.5412,1.8474,0;7.4651,1.3319,0;4.8267,2.26,0;6.2557,-.2151,0;5.226,-.8981,0;5.6725,-2.0503,0;6.8936,-1.8609,0;4.8267,3.085,0;7.835,-.0483,0;4.8267,.6099,0;5.5412,-.6276,0;6.9702,-1.4526,0;7.835,-.8734,0;4.1123,1.0224,0;6.8818,-2.4099,0;5.3571,1.2419,0;7.2516,-1.4567,0;5.2392,3.7994,0;6.4547,-1.2432,0;7.4508,-3.0073,0;5.0749,2.0172,0;5.8713,-1.8266,0;8.2526,-2.8133,0;4.2624,2.1605,0;7.416,-.0976,0;3.9803,2.9357,0;3.7321,1.5284,0;8.2378,-.0257,0;3.1677,3.0789,0;2.9196,1.6717,0;2.6375,2.447,0;8.5865,.722,0;8.711,-.7015,0;9.4084,.7939,0;9.5329,-.6296,0;9.8816,.1181,0;10.7035,.19,0;11.0521,.9377,0;11.1766,-.4858,0;11.874,1.0096,0;11.9985,-.4139,0;12.3471,.3338,0;13.169,.4057,0;13.6422,-.2701,0;13.5177,1.1534,0;14.4641,-.1983,0;14.3396,1.2253,0;14.8128,.5495,0;16.9297,.0175,0;16.1079,-.0544,0;17.403,-.6583,0;18.2248,-.5864,0;18.698,-1.2622,0;7.7536,2.029,0;4.2194,2.6106,0;6.2557,.4862,0;5.4857,.3701,0;6.692,-3.0851,0;

Same molecule with WInchi (1.04 executable) generates this:

InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42?,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1

AuxInfo=1/1/N:82,29,52,47,81,80,78,67,68,69,70,63,64,61,62,55,56,73,74,58,59,75,76,79,34,46,28,36,25,49,37,66,71,65,72,53,57,60,35,77,48,33,42,44,32,39,27,26,50,45,54,51,40,38,43,31,41,30,24,23,21,22,20,19,18,12,5,16,4,7,1,13,10,15,14,8,6,11,3,9,2,17/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/it:im/rA:87cOOOOOOOOOOOOOOOOONNNNNNNCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHH/rB:;;;;;;;;;;;;;;;;;;;;;;;;n1s25;s18s26;s18s25;N25;d2s18;d3s20s27;s21s30;s19;s33;n4s34;s19s35;n5s32;n6s20;s22;d8s22s33;d9s19;n7s38;d11s21s39;s23s41;p10s39;s42;s37;p24s46;p12s44;n13s45;d14s23s48;s49;s50;d15s24;d53;s53;s54;s55;d56;s16d58s59;d57;s57;s61;d62;d63s64;s65;d66;s66;s67;d68;d69s70;s71;d72;s72;s73;d74;s17d75s76;;s17s78;s78;s80;s81;N27;N32;N33;P39;P44;/rC:8.3213,2.78,0;5.6846,1.035,0;8.283,1.4396,0;5.2599,-2.7648,0;4.1123,3.4975,0;8.5972,.2674,0;8.3372,-1.5279,0;5.1288,-1.3421,0;7.4287,-.7668,0;6.1821,1.2419,0;3.3978,.6099,0;7.2179,-3.7989,0;5.6052,2.6492,0;5.0744,-2.0401,0;6.7401,.3755,0;1.8249,2.5902,0;15.6346,.6214,0;6.2557,2.26,0;6.9702,-.6276,0;7.2516,.535,0;4.1123,1.8474,0;4.8267,-.2151,0;6.0849,-2.6235,0;6.6682,-.4463,0;6.9808,3.3723,0;7.4975,2.7354,0;7.0526,2.0464,0;6.2149,3.079,0;7.1944,4.1692,0;5.5412,1.8474,0;7.4651,1.3319,0;4.8267,2.26,0;6.2557,-.2151,0;5.226,-.8981,0;5.6725,-2.0503,0;6.8936,-1.8609,0;4.8267,3.085,0;7.835,-.0483,0;4.8267,.6099,0;5.5412,-.6276,0;6.9702,-1.4526,0;7.835,-.8734,0;4.1123,1.0224,0;6.8818,-2.4099,0;5.3571,1.2419,0;7.2516,-1.4567,0;5.2392,3.7994,0;6.4547,-1.2432,0;7.4508,-3.0073,0;5.0749,2.0172,0;5.8713,-1.8266,0;8.2526,-2.8133,0;4.2624,2.1605,0;7.416,-.0976,0;3.9803,2.9357,0;3.7321,1.5284,0;8.2378,-.0257,0;3.1677,3.0789,0;2.9196,1.6717,0;2.6375,2.447,0;8.5865,.722,0;8.711,-.7015,0;9.4084,.7939,0;9.5329,-.6296,0;9.8816,.1181,0;10.7035,.19,0;11.0521,.9377,0;11.1766,-.4858,0;11.874,1.0096,0;11.9985,-.4139,0;12.3471,.3338,0;13.169,.4057,0;13.6422,-.2701,0;13.5177,1.1534,0;14.4641,-.1983,0;14.3396,1.2253,0;14.8128,.5495,0;16.9297,.0175,0;16.1079,-.0544,0;17.403,-.6583,0;18.2248,-.5864,0;18.698,-1.2622,0;7.7536,2.029,0;4.2194,2.6106,0;6.2557,.4862,0;5.4857,.3701,0;6.692,-3.0851,0;

InChIKey=JHVAMHSQVVQIOT-UEHAGLDDSA-N

XHash1=ce78f3e9329ffc13ced93ef46a65fd42fd05eb8e62cdf00b

XHash2=80fcedf09d89a164390a81090aea2d63a96ef3089d8cf9d9abc379d8

==== InChI ANNOTATED CONTENTS ====

Structure: 1

InChI=

{version}1S

/{formula}C58H73N7O17

/c{connections}1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75

/h{H_atoms}8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)

/t{stereo:sp3}29-,30+,31+,39+,41-,42?,43+,44-,45-,46-,47-,48-,49-,50-,54+

/m{stereo:sp3:inverted}0

/s{stereo:type (1=abs, 2=rel, 3=rac)}1

AuxInfo=

{version}1

/{normalization_type}1

/N:{original_atom_numbers}82,29,52,47,81,80,78,67,68,69,70,63,64,61,62,55,56,73,74,58,59,75,76,79,34,46,28,36,25,49,37,66,71,65,72,53,57,60,35,77,48,33,42,44,32,39,27,26,50,45,54,51,40,38,43,31,41,30,24,23,21,22,20,19,18,12,5,16,4,7,1,13,10,15,14,8,6,11,3,9,2,17

/E:{atom_equivalence}(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)

/it:{abs_stereo_inverted:sp3}im

/rA:{reversibility:atoms}87cOOOOOOOOOOOOOOOOONNNNNNNCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHH

/rB:{reversibility:bonds};;;;;;;;;;;;;;;;;;;;;;;;n1s25;s18s26;s18s25;N25;d2s18;d3s20s27;s21s30;s19;s33;n4s34;s19s35;n5s32;n6s20;s22;d8s22s33;d9s19;n7s38;d11s21s39;s23s41;p10s39;s42;s37;p24s46;p12s44;n13s45;d14s23s48;s49;s50;d15s24;d53;s53;s54;s55;d56;s16d58s59;d57;s57;s61;d62;d63s64;s65;d66;s66;s67;d68;d69s70;s71;d72;s72;s73;d74;s17d75s76;;s17s78;s78;s80;s81;N27;N32;N33;P39;P44;

/rC:{reversibility:xyz}8.3213,2.78,0;5.6846,1.035,0;8.283,1.4396,0;5.2599,-2.7648,0;4.1123,3.4975,0;8.5972,.2674,0;8.3372,-1.5279,0;5.1288,-1.3421,0;7.4287,-.7668,0;6.1821,1.2419,0;3.3978,.6099,0;7.2179,-3.7989,0;5.6052,2.6492,0;5.0744,-2.0401,0;6.7401,.3755,0;1.8249,2.5902,0;15.6346,.6214,0;6.2557,2.26,0;6.9702,-.6276,0;7.2516,.535,0;4.1123,1.8474,0;4.8267,-.2151,0;6.0849,-2.6235,0;6.6682,-.4463,0;6.9808,3.3723,0;7.4975,2.7354,0;7.0526,2.0464,0;6.2149,3.079,0;7.1944,4.1692,0;5.5412,1.8474,0;7.4651,1.3319,0;4.8267,2.26,0;6.2557,-.2151,0;5.226,-.8981,0;5.6725,-2.0503,0;6.8936,-1.8609,0;4.8267,3.085,0;7.835,-.0483,0;4.8267,.6099,0;5.5412,-.6276,0;6.9702,-1.4526,0;7.835,-.8734,0;4.1123,1.0224,0;6.8818,-2.4099,0;5.3571,1.2419,0;7.2516,-1.4567,0;5.2392,3.7994,0;6.4547,-1.2432,0;7.4508,-3.0073,0;5.0749,2.0172,0;5.8713,-1.8266,0;8.2526,-2.8133,0;4.2624,2.1605,0;7.416,-.0976,0;3.9803,2.9357,0;3.7321,1.5284,0;8.2378,-.0257,0;3.1677,3.0789,0;2.9196,1.6717,0;2.6375,2.447,0;8.5865,.722,0;8.711,-.7015,0;9.4084,.7939,0;9.5329,-.6296,0;9.8816,.1181,0;10.7035,.19,0;11.0521,.9377,0;11.1766,-.4858,0;11.874,1.0096,0;11.9985,-.4139,0;12.3471,.3338,0;13.169,.4057,0;13.6422,-.2701,0;13.5177,1.1534,0;14.4641,-.1983,0;14.3396,1.2253,0;14.8128,.5495,0;16.9297,.0175,0;16.1079,-.0544,0;17.403,-.6583,0;18.2248,-.5864,0;18.698,-1.2622,0;7.7536,2.029,0;4.2194,2.6106,0;6.2557,.4862,0;5.4857,.3701,0;6.692,-3.0851,0;

[Mikhail Rybalkin]

Hi Karen,

Thank you for your bug report! We have fixed this issue and you can try the Indigo 1.1.5. Let me know if you still have this problem or similar ones.

Best

Mikhail