Mrv0541 02241223162D
93104 0 0 1 0 999 V2000
3.3411 -0.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1462 -1.5848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6393 -0.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8222 -1.0475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3153 -0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6409 0.4041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4982 -0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0087 0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8257 0.0271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4864 0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3979 0.6214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2318 1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4051 2.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1876 2.6193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7876 2.9053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1399 0.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0264 -0.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2142 -0.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9070 -1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0089 -1.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1356 -2.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9602 -2.5390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1887 -3.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2334 -3.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9978 -3.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9390 -2.3976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7034 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7921 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5861 -0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4037 -0.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5915 -0.4444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2031 0.2834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7362 0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7752 0.8776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3280 1.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0740 1.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9984 2.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6743 3.0842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2508 2.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5173 0.5172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3281 0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1285 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7547 1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6028 1.9311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5329 0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5439 -2.0643 0.0000 Co 0 3 0 0 0 0 0 0 0 0 0 0
-0.2320 -2.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4131 -3.7772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7977 -4.3841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9731 -4.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6923 -3.6359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8996 -3.4074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2488 -3.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5655 -3.4520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7641 -3.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5866 -4.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7941 -2.6593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2872 -2.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4702 -2.1221 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.6790 -1.0556 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4.9152 -1.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9632 -1.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6186 -2.6317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9124 -1.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3430 -3.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0263 -3.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7682 -3.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8270 -2.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6317 -2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1439 -1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2387 -1.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4018 -2.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2346 -2.7186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9186 -2.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1148 -2.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9835 -2.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3270 -3.7216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4614 -2.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7986 -3.4189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0620 -4.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6127 -5.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0135 -5.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5895 -6.4374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8384 -5.7432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5055 -3.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1762 -4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0543 -4.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8547 -3.2871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1004 -3.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5239 -4.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3484 -4.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7829 -3.6768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7385 -5.1050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 6 0 0 0
9 11 1 0 0 0 0
11 12 1 6 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
11 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
9 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
16 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 6 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
34 40 1 0 0 0 0
30 40 1 0 0 0 0
40 41 1 1 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
31 46 1 0 0 0 0
17 46 1 0 0 0 0
22 46 1 0 0 0 0
26 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 3 0 0 0 0
46 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 1 0 0 0
53 54 1 0 0 0 0
54 55 1 6 0 0 0
55 56 1 0 0 0 0
54 57 1 0 0 0 0
57 58 1 1 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 2 0 0 0 0
59 62 1 0 0 0 0
2 62 1 0 0 0 0
57 63 1 0 0 0 0
52 63 1 0 0 0 0
63 64 1 1 0 0 0
51 65 1 0 0 0 0
65 66 2 0 0 0 0
49 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 2 0 0 0 0
65 72 1 0 0 0 0
27 73 1 0 0 0 0
73 74 1 1 0 0 0
73 75 1 6 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 2 0 0 0 0
73 79 1 0 0 0 0
25 79 1 0 0 0 0
79 80 1 1 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 2 0 0 0 0
23 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
85 88 1 0 0 0 0
21 88 1 0 0 0 0
88 89 1 1 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 2 0 0 0 0
M CHG 2 46 1 60 -1
M RAD 4 22 2 26 2 31 2 49 2
M END
> <DATABASE_ID>
YMDB01525
> <DATABASE_NAME>
YMDB
> <SMILES>
[C@@H]1(C2N3C4=C(C5=[N]6C(C([C@@H]5CCC(N)=O)(C)C)=CC5=[N]7C(=C(C8=[N]([C@@]2([C@@]([C@@H]8CCC(N)=O)(C)CC(N)=O)C)[Co+]367([N]2=CN(C3=C2C=C(C(C)=C3)C)[C@H]2O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CNC(=O)CC[C@]14C)[C@H]2O)C#N)C)[C@@]([C@@H]5CCC(N)=O)(C)CC(N)=O)C)CC(N)=O
> <INCHI_IDENTIFIER>
InChI=1S/C62H89N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);;/q-1;;+2/p-1/b54-32-;;/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1
> <INCHI_KEY>
APJNTFOUCQSOLK-RKRHPEFLSA-M
> <FORMULA>
C63H88CoN14O14P
> <MOLECULAR_WEIGHT>
1355.3652
> <EXACT_MASS>
1354.5674053
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
136.24614762237243
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <ALOGPS_LOGP>
0.85
> <ALOGPS_LOGS>
-4.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
503.03000000000003
> <JCHEM_REFRACTIVITY>
355.10560000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.24e-02 g/l
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01525
> <GENERIC_NAME>
Cyanocobalamin
> <SYNONYMS>
alpha-(5,6-dimethylbenzimidazolyl)cobamide; Anacobin; Berubigen; Betaline-12; Betolvex; Bevidox; Bevidox concentrate; Biocobalamine; Byladoce; Cabadon m; Cbl; Cob(III)alamin; Cobadoce forte; Cobalamin (III); cobalamin(1+); cobalamin(III); Cobalin; Cobavite; Covit; Crystamin; Crystamine; Crystimin; Crystwel; Cyano-B12; Cyanobalamin concentrate; Cyanocob(III)alamin; Cyanocobalamine; Cycobemin; Cycolamin; Cykobemin; Cykobeminet; Cyredin; Cytacon; Cytamen; Cytobion; Depinar; Dicopac; Dimethylbenzimidazoylcobamide; Distivit; Docemine; Docibin; Docivit; Dodecabee; Dodecavite; Dodex; Duodecibin; Embiol; Emociclina; Eritrone; Erycytol; Erythrotin; Euhaemon; Extrinsic factor; Factor II; Fermin; Fresmin; Hemomin; Hepagon; Hepavis; Hepcovite; Macrabin; Megabion; Megalovel; Milbedoce; Millevit; Nagravon; Normocytin; Novidroxin; Pernaemon; Pernaevit; Pernipuron; Plecyamin; Poyamin; Rebramin; Redamina; Redisol; Rhodacryst; Rubesol; Rubripca; Rubrocitol; Vibalt; Vibisone; Virubra; Vita-rubra; Vitamin B12; Vitamin B12 complex; Vitamin B12 Preparation; Vitamine B12; Vitarubin; Vitral
$$$$