Limitation of the determination of equivalent classes in molecules consisting out of multiple fragments #187
Description
Based on the InChI/DEV version (02-Jan-2025) "using latest with molecular inorganics" the equiavelnce classes of meso-bis.dichloro-.-chloro-oxo-aquavanadat.IV is calculated as expected.
But in the Di-ammonium salt of this compound only the equivalent classes of the ammonium fragments is determeined properly while the vanadium complex is not hanldeld at all
meso-bis.dichloro-.-chloro-oxo-aquavanadat.IV
ACCLDraw01022620103D
12 12 0 0 0 0 0 0 0 0999 V2000
4.3766 -8.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1557 -14.1890 0.2970 O 0 0 0 0 0 3 0 0 0 0 0 0
3.7123 -10.8828 0.9872 Cl 0 5 0 0 0 1 0 0 0 0 0 0
7.0180 -5.8181 0.7971 Cl 0 5 0 0 0 1 0 0 0 0 0 0
7.0810 -10.0177 0.5456 V 0 2 0 0 0 7 0 0 0 0 0 0
15.9397 -11.1866 1.2121 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1317 -5.9674 0.9110 O 0 0 0 0 0 3 0 0 0 0 0 0
16.6155 -9.2788 0.2247 Cl 0 5 0 0 0 1 0 0 0 0 0 0
13.2636 -14.3319 0.4099 Cl 0 5 0 0 0 1 0 0 0 0 0 0
9.8144 -11.0373 1.1001 Cl 0 5 0 0 0 2 0 0 0 0 0 0
10.4845 -9.1296 0.1119 Cl 0 5 0 0 0 2 0 0 0 0 0 0
13.1953 -10.1722 0.6595 V 0 2 0 0 0 7 0 0 0 0 0 0
5 1 2 0 0 0 0
5 2 1 0 0 0 0
5 3 1 0 0 0 0
5 4 1 0 0 0 0
10 5 1 0 0 0 0
11 5 1 0 0 0 0
12 6 2 0 0 0 0
12 7 1 0 0 0 0
12 8 1 0 0 0 0
12 9 1 0 0 0 0
12 10 1 0 0 0 0
12 11 1 0 0 0 0
M CHG 8 3 -1 4 -1 5 2 8 -1 9 -1 10 -1 11 -1 12 2
M END
AuxInfo=1/0/N:4,5,10,11,6,12,3,1,9,8,2,7/**E:(1,2,3,4)(5,6)(7,9)(8,10)(11,12)**/CRV:1-1,2-1,3-1,4-1,5-1,6-1,7.3,9.3,11+2.7,12+2.7/rA:12nOV+2O3Cl-Cl-Cl-V+2OO3Cl-Cl-Cl-/rB:d1;s2;s2;s2;s2;s6;d7;s7;s7;s7;s2s7;/rC:4.5106,-8.1798,0;7.215,-9.2172,.5456;7.2897,-13.3885,.297;3.8463,-10.0823,.9872;7.152,-5.0176,.7971;9.9484,-10.2368,1.1001;13.3293,-9.3717,.6595;16.0737,-10.3861,1.2121;13.2657,-5.1669,.911;16.7495,-8.4783,.2247;13.3976,-13.5314,.4099;10.6185,-8.3291,.1119;
bis.tetraethylammonium.-meso-bis.dichloro-.-chloro-oxo-aquavanadat.IV
ACCLDraw12212518263D
30 28 0 0 0 0 0 0 0 0999 V2000
4.3766 -8.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1557 -14.1890 0.2970 O 0 0 0 0 0 3 0 0 0 0 0 0
3.7123 -10.8828 0.9872 Cl 0 5 0 0 0 1 0 0 0 0 0 0
7.0180 -5.8181 0.7971 Cl 0 5 0 0 0 1 0 0 0 0 0 0
7.0810 -10.0177 0.5456 V 0 2 0 0 0 7 0 0 0 0 0 0
15.9397 -11.1866 1.2121 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1317 -5.9674 0.9110 O 0 0 0 0 0 3 0 0 0 0 0 0
16.6155 -9.2788 0.2247 Cl 0 5 0 0 0 1 0 0 0 0 0 0
13.2636 -14.3319 0.4099 Cl 0 5 0 0 0 1 0 0 0 0 0 0
9.8144 -11.0373 1.1001 Cl 0 5 0 0 0 2 0 0 0 0 0 0
10.4845 -9.1296 0.1119 Cl 0 5 0 0 0 2 0 0 0 0 0 0
13.1953 -10.1722 0.6595 V 0 2 0 0 0 7 0 0 0 0 0 0
21.2624 -4.6030 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1302 -5.4912 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6348 -5.5086 0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7667 -2.0646 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5321 -4.2877 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9358 -4.3166 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4404 -4.3224 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6725 -2.6664 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6494 -3.9040 0.5901 N 0 3 3 0 0 0 0 0 0 0 0 0
21.2632 -9.7236 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5328 -9.4083 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1310 -10.6118 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9366 -9.4372 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6356 -10.6292 0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4411 -9.4430 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7675 -7.1852 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6733 -7.7870 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6502 -9.0247 0.5901 N 0 3 3 0 0 0 0 0 0 0 0 0
5 1 2 0 0 0 0
5 2 1 0 0 0 0
5 3 1 0 0 0 0
5 4 1 0 0 0 0
10 5 1 0 0 0 0
11 5 1 0 0 0 0
12 6 2 0 0 0 0
12 7 1 0 0 0 0
12 8 1 0 0 0 0
12 9 1 0 0 0 0
12 10 1 0 0 0 0
12 11 1 0 0 0 0
17 13 1 0 0 0 0
18 14 1 0 0 0 0
19 15 1 0 0 0 0
20 16 1 0 0 0 0
21 17 1 0 0 0 0
21 18 1 0 0 0 0
21 19 1 0 0 0 0
21 20 1 0 0 0 0
23 22 1 0 0 0 0
30 23 1 0 0 0 0
25 24 1 0 0 0 0
30 25 1 0 0 0 0
27 26 1 0 0 0 0
30 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
M CHG 8 3 -1 4 -1 5 2 8 -1 9 -1 10 -1 11 -1 12 2
M CHG 2 21 1 30 1
M END
AuxInfo=1/0/N:13,14,15,16,17,18,19,20,21;22,24,26,28,23,25,27,29,30;3,4,8,9,10,11,2,1,7,6,5,12/E:2*(1,2,3,4)(5,6,7,8);(1,2,3,4)(5,6)(7,9)(8,10)(11,12)/CRV:2*9+1;1-1,2-1,3-1,4-1,5-1,6-1,7.3,9.3,11+2.7,12+2.7/rA:30nOO3Cl-Cl-V+2OO3Cl-Cl-Cl-Cl-V+2CCCCCCCCN+CCCCCCCCN+/rB:;;;d1s2s3s4;;;;;s5;s5;d6s7s8s9s10s11;;;;;s13;s14;s15;s16;s17s18s19s20;;s22;;s24;;s26;;s28;s23s25s27s29;/rC:4.3766,-8.9803,0;7.1557,-14.189,.297;3.7123,-10.8828,.9872;7.018,-5.8181,.7971;7.081,-10.0177,.5456;15.9397,-11.1866,1.2121;13.1317,-5.9674,.911;16.6155,-9.2788,.2247;13.2636,-14.3319,.4099;9.8144,-11.0373,1.1001;10.4845,-9.1296,.1119;13.1953,-10.1722,.6595;21.2624,-4.603,.8367;23.1302,-5.4912,.3743;23.6348,-5.5086,.7427;23.7667,-2.0646,.5901;21.5321,-4.2877,.6377;22.9358,-4.3166,.402;23.4404,-4.3224,.7288;22.6725,-2.6664,.5901;22.6494,-3.904,.5901;21.2632,-9.7236,.8367;21.5328,-9.4083,.6377;23.131,-10.6118,.3743;22.9366,-9.4372,.402;23.6356,-10.6292,.7427;23.4411,-9.443,.7288;23.7675,-7.1852,.5901;22.6733,-7.787,.5901;22.6502,-9.0247,.5901;