Mrv1652305161801242D
69 76 0 0 0 0 999 V2000
-0.7084 1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7292 1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6666 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0834 0.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6666 -0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7292 -1.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7084 -1.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8333 0.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 0.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8333 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4584 -2.0379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4584 -2.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 -3.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 -4.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8873 -4.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 1.4620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4584 2.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 3.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 4.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4584 2.0454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 2.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4371 -2.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1514 -3.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1511 -4.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4364 -4.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0208 -1.4546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8458 1.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2583 2.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0833 2.1765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4379 2.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7236 3.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7239 4.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0097 4.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4375 2.0454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0208 1.4620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6458 0.7121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0833 -0.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2583 -0.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8458 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1520 -2.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4375 -2.0379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4708 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 2.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4333 2.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6458 -0.7046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4708 -0.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 1.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 1.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1250 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 Co 0 2 0 0 0 0 0 0 0 0 0 0
-2.8458 2.8910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4386 4.5204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8874 2.8704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 0.0330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4584 -4.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8458 -0.0256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8654 -4.5135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8654 -5.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5798 -6.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5798 -5.7510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2943 -5.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 23 1 0 0 0 0
7 23 2 0 0 0 0
12 6 1 0 0 0 0
10 6 2 0 0 0 0
11 7 1 0 0 0 0
44 7 1 0 0 0 0
5 10 1 0 0 0 0
24 12 1 0 0 0 0
5 24 1 0 0 0 0
4 5 2 0 0 0 0
3 4 1 0 0 0 0
9 3 2 0 0 0 0
17 3 1 0 0 0 0
2 9 1 0 0 0 0
21 17 1 0 0 0 0
21 2 1 0 0 0 0
22 2 2 0 0 0 0
1 22 1 0 0 0 0
8 1 2 0 0 0 0
37 1 1 0 0 0 0
39 8 1 0 0 0 0
38 39 1 0 0 0 0
37 38 1 0 0 0 0
11 52 1 0 0 0 0
29 52 1 0 0 0 0
29 44 1 0 0 0 0
52 39 1 0 0 0 0
12 13 1 6 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 63 1 0 0 0 0
17 54 1 6 0 0 0
21 18 1 1 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 61 1 0 0 0 0
44 25 1 6 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 65 1 0 0 0 0
27 28 2 0 0 0 0
29 42 1 1 0 0 0
38 30 1 1 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 59 1 0 0 0 0
37 33 1 6 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 60 1 0 0 0 0
41 42 1 0 0 0 0
64 41 1 0 0 0 0
41 40 2 0 0 0 0
52 53 1 1 0 0 0
54 56 1 0 0 0 0
57 55 2 0 0 0 0
56 57 1 0 0 0 0
57 62 1 0 0 0 0
11 58 1 0 0 0 0
65 66 1 0 0 0 0
66 68 1 0 0 0 0
68 67 1 0 0 0 0
68 69 1 1 0 0 0
44 43 1 1 0 0 0
39 45 1 6 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
21 50 1 6 0 0 0
38 51 1 6 0 0 0
8 58 1 0 0 0 0
9 58 1 0 0 0 0
10 58 1 0 0 0 0
M CHG 1 58 2
M END
> <DATABASE_ID>
FDB024149
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)C3=C(C)C4=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co++]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O
> <INCHI_IDENTIFIER>
InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+3/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1
> <INCHI_KEY>
FEESAGIUMZGLMF-JFYQDRLCSA-M
> <FORMULA>
C48H72CoN11O8
> <MOLECULAR_WEIGHT>
990.0874
> <EXACT_MASS>
989.489733529
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
140
> <JCHEM_AVERAGE_POLARIZABILITY>
103.08589740362714
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltbis(ylium)
> <ALOGPS_LOGP>
0.93
> <JCHEM_LOGP>
-3.235399999999994
> <ALOGPS_LOGS>
-5.55
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
5
> <JCHEM_PKA>
15.761171631899767
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.992946520889234
> <JCHEM_PKA_STRONGEST_BASIC>
8.801633671366092
> <JCHEM_POLAR_SURFACE_AREA>
348.18999999999994
> <JCHEM_REFRACTIVITY>
252.89960000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.02e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltbis(ylium)
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB024149
> <GENERIC_NAME>
Cobinamide
$$$$