 
  Mrv1533006041517152D          
 
 82 89  0  0  1  0            999 V2000
   17.6954  -20.0128    0.0000 Co  0  3  0  0  0  0  0  0  0  0  0  0
   16.8171  -19.1742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8134  -20.9344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6063  -19.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5882  -20.9127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6232  -20.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0001  -19.3079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9544  -18.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0001  -20.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9472  -21.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4327  -18.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4305  -19.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4400  -21.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4087  -20.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4294  -20.2766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6279  -18.5597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1941  -19.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2207  -17.9850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7026  -18.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6242  -21.5526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2170  -22.1309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7026  -22.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1485  -17.9814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7594  -18.5235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7340  -20.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1593  -22.1165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7594  -21.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1052  -19.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6932  -21.0790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8073  -18.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4110  -17.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2315  -17.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6954  -17.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8182  -21.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2098  -22.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4004  -23.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6954  -22.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1448  -17.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9947  -16.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5835  -18.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2425  -22.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3824  -20.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0666  -22.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8028  -20.3127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5390  -21.0790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4184  -21.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3989  -17.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5266  -16.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5290  -22.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4905  -23.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8570  -16.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9883  -17.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9943  -23.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5908  -20.0525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9438  -21.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5821  -17.8367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8182  -17.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5339  -15.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7229  -22.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0459  -23.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4869  -24.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8533  -15.9102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5691  -17.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8124  -17.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0702  -24.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2451  -20.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8872  -19.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8254  -15.5053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2496  -15.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7748  -24.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1918  -24.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2209  -17.0849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2281  -18.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3978  -24.5671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8256  -24.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0006  -19.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3282  -21.3790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7728  -19.2031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7704  -20.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1379  -21.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8680  -21.2019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4500  -19.7851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  2  0  0  0  0
 15  6  1  1  0  0  0
  7 16  1  0  0  0  0
  7 17  1  6  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  1  0  0  0
 16 31  1  6  0  0  0
 18 32  1  6  0  0  0
 19 33  1  0  0  0  0
 20 34  1  1  0  0  0
 21 35  1  6  0  0  0
 21 36  1  1  0  0  0
 22 37  1  0  0  0  0
 23 38  1  1  0  0  0
 23 39  1  6  0  0  0
 24 40  1  6  0  0  0
 26 41  1  6  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  6  0  0  0
 30 47  1  0  0  0  0
 32 48  1  0  0  0  0
 34 49  1  0  0  0  0
 35 50  1  0  0  0  0
 38 51  1  0  0  0  0
 40 52  1  0  0  0  0
 41 53  1  0  0  0  0
 44 54  1  1  0  0  0
 45 55  1  6  0  0  0
 47 56  1  0  0  0  0
 47 57  2  0  0  0  0
 48 58  1  0  0  0  0
 49 59  1  0  0  0  0
 49 60  2  0  0  0  0
 50 61  1  0  0  0  0
 51 62  1  0  0  0  0
 51 63  2  0  0  0  0
 52 64  1  0  0  0  0
 53 65  1  0  0  0  0
 54 66  1  0  0  0  0
 54 67  1  0  0  0  0
 58 68  1  0  0  0  0
 58 69  2  0  0  0  0
 61 70  1  0  0  0  0
 61 71  2  0  0  0  0
 64 72  1  0  0  0  0
 64 73  2  0  0  0  0
 65 74  1  0  0  0  0
 65 75  2  0  0  0  0
 66 76  2  0  0  0  0
 66 77  1  0  0  0  0
 67 78  2  0  0  0  0
 76 79  1  0  0  0  0
 77 80  2  0  0  0  0
 79 81  2  0  0  0  0
 79 82  1  0  0  0  0
  7  9  1  0  0  0  0
 11 19  1  0  0  0  0
 13 22  2  0  0  0  0
 14 25  1  0  0  0  0
 16 18  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 44 45  1  0  0  0  0
 76 78  1  0  0  0  0
 80 81  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
M2MDB004379

> <DATABASE_NAME>
M2MDB

> <SMILES>
C\C1=C2\N=C(\C=C3/N=C(/C(/C)=C4/[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@](C)(C5N=C1[C@](C)(CCC(O)=O)[C@H]5CC(N)=O)N4[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=CN=C4N)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,24-,25-,26+,40?,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1

> <INCHI_KEY>
AXZSUSWNAXMBBB-QOCQOLRHSA-M

> <FORMULA>
C55H77CoN15O11

> <MOLECULAR_WEIGHT>
1183.248

> <EXACT_MASS>
1182.525344

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
119.84514020962038

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,3R,4R,8S,13S,14S,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-4-(2-carboxyethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
-7.030842682114179

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.600357860558777

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9555342281773527

> <JCHEM_PKA_STRONGEST_BASIC>
8.776451333399631

> <JCHEM_POLAR_SURFACE_AREA>
455.4699999999999

> <JCHEM_REFRACTIVITY>
296.57530000000037

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,3R,4R,8S,13S,14S,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-4-(2-carboxyethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium

> <JCHEM_VEBER_RULE>
0

$$$$
