Mrv1533007231514072D
69 72 0 0 1 0 999 V2000
5.2401 0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3172 -3.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7728 -0.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6193 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5165 -1.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3520 -2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8039 -3.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8797 -3.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2199 -0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8507 -0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7775 -4.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1633 0.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4642 -1.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9531 -4.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8482 -0.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0314 -0.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1547 -2.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6899 0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3287 -1.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0106 -4.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6318 0.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7963 -2.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 -1.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4127 -0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1640 -3.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5809 -1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2395 -0.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3891 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7893 -2.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7395 -4.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5777 0.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6397 -1.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5666 -5.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1564 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9550 -2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7208 0.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8015 -3.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9943 -0.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2876 -2.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7641 -2.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5896 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7232 -1.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4943 -1.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9808 -3.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1231 -2.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6123 -2.4188 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
5.4386 -4.4690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7482 -1.3894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0882 1.0995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4016 -1.2937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3943 -2.4970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4268 -3.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7692 -5.7315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6343 1.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2622 0.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2017 -0.9540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2533 -2.3820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0046 -5.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7421 -5.3291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6477 1.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9732 0.6557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1814 -1.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5287 -2.9041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4354 -2.3622 0.0000 Co 0 2 0 0 0 0 0 0 0 0 0 0
0.5641 -0.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2344 -0.1225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3391 -3.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3132 -2.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9429 -1.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12 9 1 0 0 0 0
13 10 1 0 0 0 0
14 11 1 0 0 0 0
16 15 1 0 0 0 0
21 1 1 0 0 0 0
22 2 1 0 0 0 0
23 9 1 0 0 0 0
24 10 1 0 0 0 0
25 11 1 0 0 0 0
26 17 1 0 0 0 0
27 18 2 0 0 0 0
27 23 1 0 0 0 0
28 18 1 0 0 0 0
29 19 1 0 0 0 0
30 20 1 0 0 0 0
31 12 1 0 0 0 0
32 13 1 0 0 0 0
33 14 1 0 0 0 0
34 15 1 0 0 0 0
35 17 1 0 0 0 0
36 21 2 0 0 0 0
36 24 1 0 0 0 0
37 22 2 0 0 0 0
37 25 1 0 0 0 0
38 21 1 0 0 0 0
39 22 1 0 0 0 0
40 26 1 0 0 0 0
41 3 1 0 0 0 0
41 4 1 0 0 0 0
41 24 1 0 0 0 0
41 28 1 0 0 0 0
42 5 1 0 0 0 0
42 16 1 0 0 0 0
42 26 1 0 0 0 0
42 38 1 0 0 0 0
43 6 1 0 0 0 0
43 19 1 0 0 0 0
43 23 1 0 0 0 0
43 39 1 0 0 0 0
44 7 1 0 0 0 0
44 20 1 0 0 0 0
44 25 1 0 0 0 0
45 8 1 0 0 0 0
45 40 1 0 0 0 0
45 44 1 0 0 0 0
46 29 1 0 0 0 0
47 30 2 0 0 0 0
48 27 1 0 0 0 0
48 39 2 0 0 0 0
49 28 2 0 0 0 0
49 36 1 0 0 0 0
50 38 2 0 0 0 0
50 40 1 0 0 0 0
51 37 1 0 0 0 0
51 45 1 0 0 0 0
52 29 2 0 0 0 0
53 30 1 0 0 0 0
54 31 2 0 0 0 0
55 31 1 0 0 0 0
56 32 2 0 0 0 0
57 32 1 0 0 0 0
58 33 2 0 0 0 0
59 33 1 0 0 0 0
60 34 2 0 0 0 0
61 34 1 0 0 0 0
62 35 2 0 0 0 0
63 35 1 0 0 0 0
65 23 1 0 0 0 0
66 24 1 0 0 0 0
67 25 1 0 0 0 0
68 26 1 0 0 0 0
69 40 1 0 0 0 0
M CHG 2 46 -1 64 2
M END
> <DATABASE_ID>
MMDBc0031909
> <DATABASE_NAME>
MIME
> <SMILES>
[Co++].[H]C1(CCC(O)=O)\C2=C\C3=N\C(=C(C)\C4=NC([H])(C([H])(CC(O)=O)C4(C)CCC(O)=O)C4(C)N\C(=C(C)/C(=N2)C1(C)CC([NH-])=O)C([H])(CCC(O)=O)C4(C)CC(O)=N)\C([H])(CCC(O)=O)C3(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1
> <INCHI_KEY>
IADMSJRJSGLGJI-UHFFFAOYSA-M
> <FORMULA>
C45H61CoN6O12
> <MOLECULAR_WEIGHT>
936.946
> <EXACT_MASS>
936.367392
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
125
> <JCHEM_AVERAGE_POLARIZABILITY>
91.70589894667151
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
λ²-cobalt(2+) ion 2-[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,9,14,18-tetrakis(2-carboxyethyl)-19-(carboxymethyl)-3-[(C-hydroxycarbonimidoyl)methyl]-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-8-yl]ethan-1-aminide
> <ALOGPS_LOGP>
1.15
> <JCHEM_LOGP>
-2.7627993607160444
> <ALOGPS_LOGS>
-4.54
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.9187169015639407
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5174993822301643
> <JCHEM_PKA_STRONGEST_BASIC>
8.943674899598886
> <JCHEM_POLAR_SURFACE_AREA>
316.98999999999995
> <JCHEM_REFRACTIVITY>
239.42610000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.78e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
λ²-cobalt(2+) ion 2-[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,9,14,18-tetrakis(2-carboxyethyl)-19-(carboxymethyl)-3-(C-hydroxycarbonimidoylmethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-8-yl]ethanaminide
> <JCHEM_VEBER_RULE>
0
$$$$