
  Mrv0541 10191208542D          

 87 94  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
   -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
    0.0000    0.0000    0.0000 Co  0  3  0  0  0  0  0  0  0  0  0  0
    2.7733    9.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283    9.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352    9.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    8.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    7.6099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312    7.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    8.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    8.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963    7.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    7.2966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    6.4716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3963    5.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    5.2020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1663    4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    5.2020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9611    4.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312    5.9866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5158    6.2416    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 62  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 60  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 64  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 58  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 59  1  0  0  0  0
 41 42  1  0  0  0  0
 63 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 61  1  0  0  0  0
 11 69  1  0  0  0  0
 64 65  1  0  0  0  0
 65 67  1  0  0  0  0
 67 66  1  0  0  0  0
 67 68  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
 69 83  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 71 76  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 79  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  2  0  0  0  0
 78 79  1  0  0  0  0
 80 79  1  1  0  0  0
 80 81  1  0  0  0  0
 80 86  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  1  0  0  0
 82 84  1  0  0  0  0
 84 85  1  6  0  0  0
 84 86  1  0  0  0  0
 86 87  1  6  0  0  0
M  CHG  1  69   1
M  END
> <DATABASE_ID>
M2MDB000706

> <DATABASE_NAME>
M2MDB

> <SMILES>
C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@@]2([H])N([Co+]C[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C3N=CN=C4N)\C1=C(C)/C1=N/C(=C\C3=N\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)/C(C)(C)[C@@H]1CCC(=O)N

> <INCHI_IDENTIFIER>
InChI=1S/C48H73N11O8.C10H12N5O3.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;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/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);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1

> <INCHI_KEY>
KQXSPGAEBZWHMC-QMUWONGRSA-M

> <FORMULA>
C58H84CoN16O11

> <MOLECULAR_WEIGHT>
1240.3214

> <EXACT_MASS>
1239.583747804

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
127.1961500083687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <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,2R,3S,4S,8S,9S,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[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
-5.196499999999995

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
14.001729816329235

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.467043054982309

> <JCHEM_PKA_STRONGEST_BASIC>
8.758950533086743

> <JCHEM_POLAR_SURFACE_AREA>
467.49999999999994

> <JCHEM_REFRACTIVITY>
313.6966000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,2R,3S,4S,8S,9S,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[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium

> <JCHEM_VEBER_RULE>
0

$$$$
