
  Mrv0541 02241222112D          

 62 66  0  0  0  0            999 V2000
   13.0993    1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3684    1.6396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8509    1.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9654    0.4386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7712    1.0597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3787    2.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5851    1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1487    0.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9442    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4625    1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6683    2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2955    1.6430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7602    0.4145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7541   -0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5393    1.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6786    3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9132    1.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2921    2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5028    1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5803    0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1487   -1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7157    1.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9544    2.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9717    4.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3958    4.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7368    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0058    2.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8892   -0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7712   -1.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9621   -1.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1417    1.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0058    3.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7231    2.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5597   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3649   -2.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9613   -2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0959   -2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9687    1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9167   -1.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7429   -1.3013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3581   -3.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6731   -2.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8509   -2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3771    2.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3874    1.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3161   -2.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7127   -1.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5920   -2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6340   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8633   -2.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1948   -3.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3950   -3.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2962   -2.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6306   -4.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1500   -3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0923   -2.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0903   -3.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9203   -4.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3409   -4.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2255   -4.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5494   -4.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9839   -4.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  2  0  0  0  0
  4  8  1  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  1  0  0  0  0
  8 14  2  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
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
 17 26  1  6  0  0  0
 18 27  1  0  0  0  0
 20 28  2  0  0  0  0
 21 29  2  0  0  0  0
 21 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  2  0  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  2  0  0  0  0
 35 41  1  0  0  0  0
 36 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 44  1  0  0  0  0
 38 45  2  0  0  0  0
 39 46  2  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
 42 50  1  0  0  0  0
 42 51  2  0  0  0  0
 46 52  1  0  0  0  0
 47 53  1  0  0  0  0
 49 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 53 57  2  0  0  0  0
 54 58  1  0  0  0  0
 54 59  2  0  0  0  0
 55 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
  5  8  1  0  0  0  0
 17 20  1  0  0  0  0
 35 37  2  0  0  0  0
 43 48  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001041

> <DATABASE_NAME>
M2MDB

> <SMILES>
C[C@]1(CC(O)=O)[C@H](CCC(O)=O)\C2=C\C3=N\C(=C/C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)\C=C4/N=C(/C=C1\N2)[C@@H](CCC(O)=O)[C@]4(C)CC(O)=O)\C(CCC(O)=O)=C3CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1

> <INCHI_KEY>
KWIZRXMMFRBUML-AHGFGAHVSA-N

> <FORMULA>
C42H46N4O16

> <MOLECULAR_WEIGHT>
862.8318

> <EXACT_MASS>
862.290881444

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
89.44342006533834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4S,5S,9S,10S)-9,15,19-tris(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,6,8(23),11,13,15,17,19-nonaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
3.116881802

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
3.4318325811550707

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.05614721406891

> <JCHEM_POLAR_SURFACE_AREA>
355.76

> <JCHEM_REFRACTIVITY>
209.3843000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sirohydrochlorin

> <JCHEM_VEBER_RULE>
0

$$$$
