 
  Mrv1533006041517152D          
 
 65 69  0  0  1  0            999 V2000
   18.8873  -18.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1596  -17.7149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6400  -17.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7559  -18.9104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5632  -18.2940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1701  -16.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3711  -18.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9413  -19.0390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6836  -17.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8977  -16.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4590  -16.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0779  -17.7116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5443  -18.9348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9448  -20.5463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8411  -18.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4694  -15.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6952  -18.2593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0745  -16.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3623  -19.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8846  -18.8716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0857  -17.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0601  -14.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1874  -15.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5167  -18.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7525  -20.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9226  -17.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7890  -15.6487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5028  -16.8761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3414  -20.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1562  -21.8573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7556  -21.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8839  -21.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7476  -17.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6987  -21.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5269  -20.6473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1492  -22.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4679  -22.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6400  -21.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1528  -16.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1632  -18.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0988  -21.8435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5301  -21.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3781  -21.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4285  -23.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6603  -22.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9878  -22.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1031  -22.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4251  -23.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9307  -23.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7140  -24.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1318  -24.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9022  -23.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3898  -24.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7837  -24.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5912  -19.8297    0.0000 Co  0  3  0  0  0  0  0  0  0  0  0  0
   18.9975  -23.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2310  -19.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1093  -20.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6568  -22.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6576  -16.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1067  -22.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 12 19  1  6  0  0  0
 13 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  2  0  0  0  0
 17 25  1  6  0  0  0
 18 26  1  0  0  0  0
 20 27  2  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  1  0  0  0
 29 36  2  0  0  0  0
 30 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  2  0  0  0  0
 34 40  1  6  0  0  0
 35 41  1  0  0  0  0
 36 42  1  0  0  0  0
 37 43  1  0  0  0  0
 37 44  2  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  0  0  0  0
 39 47  1  0  0  0  0
 40 48  1  0  0  0  0
 41 49  1  0  0  0  0
 41 50  2  0  0  0  0
 45 51  1  6  0  0  0
 48 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  2  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
  5  8  1  0  0  0  0
 17 20  1  0  0  0  0
 34 36  1  0  0  0  0
 42 47  2  0  0  0  0
 45 47  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
 34 60  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4 59  1  0  0  0  0
  8 61  1  6  0  0  0
  2  6  1  6  0  0  0
 14 62  1  1  0  0  0
 42 63  1  0  0  0  0
  3  7  1  0  0  0  0
  3 64  1  0  0  0  0
  4  8  1  0  0  0  0
 38 65  1  0  0  0  0
M  CHG  1  59   1
M  END
> <DATABASE_ID>
M2MDB004273

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@]12N=C(\C(C)=C3/N=C(/C=C4\N=C(\C(\C)=C5\[C@@H](CCC(O)=O)[C@](C)(CC(N)=O)[C@@]1(C)N5[Co+])[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O

> <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/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1

> <INCHI_KEY>
IADMSJRJSGLGJI-OKJGWHJPSA-M

> <FORMULA>
C45H61CoN6O12

> <MOLECULAR_WEIGHT>
936.946

> <EXACT_MASS>
936.367392

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
93.16518453392953

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,3R,4R,6Z,8S,13S,14S,18S,19S)-14,19-bis(carbamoylmethyl)-4,8,13,18-tetrakis(2-carboxyethyl)-3-(carboxymethyl)-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>
1.37

> <JCHEM_LOGP>
-7.353123599087948

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7229679102696918

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.317327236921878

> <JCHEM_PKA_STRONGEST_BASIC>
8.795780319524473

> <JCHEM_POLAR_SURFACE_AREA>
313.0

> <JCHEM_REFRACTIVITY>
228.4895000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,3R,4R,6Z,8S,13S,14S,18S,19S)-14,19-bis(carbamoylmethyl)-4,8,13,18-tetrakis(2-carboxyethyl)-3-(carboxymethyl)-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

$$$$
