Mrv1652306172222072D
66 69 0 0 1 0 999 V2000
5.0978 2.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2763 5.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5954 1.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9718 3.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5392 0.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7238 1.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6101 5.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1528 3.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5754 1.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4297 6.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6741 4.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9826 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6226 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9926 3.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5583 2.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5114 0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0782 4.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0201 3.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9311 6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9758 1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9692 1.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9085 5.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8528 2.7774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1115 2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9134 1.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1523 1.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6277 3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1091 4.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7365 0.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7773 4.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2696 0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8533 6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0612 4.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8659 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8885 3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1691 3.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4350 6.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2251 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4529 1.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7067 1.4584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0855 5.2271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8825 1.9529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3826 3.0805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6759 1.7265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4099 3.9323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9616 0.3508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7898 2.5067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1364 2.4110 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
9.1908 -0.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1316 0.5495 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
6.4970 7.6434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7033 6.9551 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.1875 5.4956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8158 4.2584 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5.3061 -0.9719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4658 -0.9628 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
9.3604 3.8866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7045 2.9001 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.3641 3.7804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8139 3.8490 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.6237 7.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6905 7.7275 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.0481 0.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6048 1.4677 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
10.8980 0.8961 0.0000 Co 0 2 0 0 0 0 0 0 0 0 0 0
2.0041 3.5884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
13 12 1 0 0 0 0
21 6 1 0 0 0 0
22 7 1 0 0 0 0
23 8 1 6 0 0 0
24 14 1 0 0 0 0
24 21 2 0 0 0 0
25 15 1 0 0 0 0
26 16 1 0 0 0 0
26 21 1 0 0 0 0
27 17 2 0 0 0 0
27 23 1 0 0 0 0
28 18 1 0 0 0 0
28 22 2 0 0 0 0
29 16 1 0 0 0 0
17 30 1 4 0 0 0
31 9 1 0 0 0 0
32 10 1 0 0 0 0
33 11 1 0 0 0 0
34 12 1 0 0 0 0
35 14 1 0 0 0 0
36 15 1 0 0 0 0
37 19 1 0 0 0 0
38 20 1 0 0 0 0
39 25 2 0 0 0 0
40 1 1 6 0 0 0
40 13 1 1 0 0 0
40 25 1 0 0 0 0
40 29 1 0 0 0 0
41 2 1 6 0 0 0
41 19 1 1 0 0 0
41 22 1 0 0 0 0
41 30 1 0 0 0 0
42 3 1 6 0 0 0
42 20 1 1 0 0 0
42 23 1 0 0 0 0
43 4 1 6 0 0 0
43 18 1 0 0 0 0
43 24 1 0 0 0 0
44 5 1 6 0 0 0
44 39 1 0 0 0 0
44 42 1 0 0 0 0
45 28 1 0 0 0 0
45 30 2 0 0 0 0
46 29 2 0 0 0 0
46 39 1 0 0 0 0
47 26 2 0 0 0 0
47 43 1 0 0 0 0
48 27 1 0 0 0 0
48 44 1 0 0 0 0
49 31 2 0 0 0 0
50 31 1 0 0 0 0
51 32 2 0 0 0 0
52 32 1 0 0 0 0
53 33 2 0 0 0 0
54 33 1 0 0 0 0
55 34 2 0 0 0 0
56 34 1 0 0 0 0
57 35 2 0 0 0 0
58 35 1 0 0 0 0
59 36 2 0 0 0 0
60 36 1 0 0 0 0
61 37 2 0 0 0 0
62 37 1 0 0 0 0
63 38 2 0 0 0 0
64 38 1 0 0 0 0
23 66 1 1 0 0 0
M CHG 8 48 -1 50 -1 52 -1 54 -1 56 -1 58 -1 60 -1 62 -1
M CHG 2 64 -1 65 2
M END
> <DATABASE_ID>
MMDBc0055817
> <DATABASE_NAME>
MIME
> <SMILES>
[Co++].[H][C@@]1(CCC([O-])=O)C2=CC3=NC(C[C@]4(C)N=C(CC5=NC(=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)[C@](C)([N-]2)[C@@]1(C)CC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C44H54N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-9/t23-,40-,41+,42+,43+,44+;/m1./s1
> <INCHI_KEY>
DFFFCFUPOVLDTP-IICGDJHVSA-E
> <FORMULA>
C44H45CoN4O16
> <MOLECULAR_WEIGHT>
944.793
> <EXACT_MASS>
944.22009
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
110
> <JCHEM_AVERAGE_POLARIZABILITY>
87.64503578449839
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-7
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
lambda2-cobalt(2+) ion (1R,4R,10S,14S,18S,19S)-4,8,13,18-tetrakis(2-carboxyethyl)-3,9,14,19-tetrakis(carboxymethyl)-1,4,10,14,19-pentamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-2,5(23),7(22),8,12,15(21),16-heptaen-20-ide
> <JCHEM_LOGP>
1.1178651619999986
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7
> <JCHEM_PKA>
3.609583030979339
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2412020521357765
> <JCHEM_POLAR_SURFACE_AREA>
367.34999999999997
> <JCHEM_REFRACTIVITY>
309.6392
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
lambda2-cobalt(2+) ion (1R,4R,10S,14S,18S,19S)-4,8,13,18-tetrakis(2-carboxyethyl)-3,9,14,19-tetrakis(carboxymethyl)-1,4,10,14,19-pentamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-2,5(23),7(22),8,12,15(21),16-heptaen-20-ide
> <JCHEM_VEBER_RULE>
0
$$$$