 
  Mrv0541 02231218242D          
 
 42 46  0  0  0  0            999 V2000
   15.6785  -11.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9224  -12.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7388  -11.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4874  -12.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1490  -12.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5365  -10.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9770  -11.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4146  -12.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0173  -11.1865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8349  -10.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9569   -9.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8249  -11.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2085  -11.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5296   -9.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0596   -8.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1370   -9.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8784  -10.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9021   -8.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7132   -9.3657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3189   -8.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8088   -8.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7473   -8.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3132   -8.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5828   -8.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3077   -7.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9170   -8.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062   -7.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0288   -6.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7255   -8.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5071  -13.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2162  -13.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1987  -14.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9496  -14.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4303  -14.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4193  -13.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6530  -13.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6578  -14.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8914  -14.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3082  -14.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9465  -11.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7762  -11.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1642   -9.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
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 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
  6  7  1  0  0  0  0
 12 13  1  0  0  0  0
 16 17  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 28  2  0  0  0  0
 18 29  1  0  0  0  0
  1  2  2  0  0  0  0
  4 30  1  0  0  0  0
  1  3  1  0  0  0  0
 30 31  1  0  0  0  0
  1  4  1  0  0  0  0
 31 32  1  0  0  0  0
  2  5  1  0  0  0  0
 32 33  2  0  0  0  0
  3  6  1  0  0  0  0
 32 34  1  0  0  0  0
  4  7  2  0  0  0  0
  8 35  1  0  0  0  0
  5  8  1  0  0  0  0
 35 36  1  0  0  0  0
  5  9  2  0  0  0  0
 36 37  1  0  0  0  0
  6 10  2  0  0  0  0
 37 38  1  0  0  0  0
  8 12  2  0  0  0  0
 37 39  2  0  0  0  0
  9 13  1  0  0  0  0
 12 40  1  0  0  0  0
 10 14  1  0  0  0  0
  7 41  1  0  0  0  0
 29 42  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000101

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(C=C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C=C)=C4C)/C(C)=C3CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <INCHI_KEY>
KSFOVUSSGSKXFI-UJJXFSCMSA-N

> <FORMULA>
C34H34N4O4

> <MOLECULAR_WEIGHT>
562.6582

> <EXACT_MASS>
562.258005596

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
65.972283670032

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
6.778796967715938

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.128117407779678

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.684359896427432

> <JCHEM_PKA_STRONGEST_BASIC>
4.9588352293730145

> <JCHEM_POLAR_SURFACE_AREA>
131.96

> <JCHEM_REFRACTIVITY>
163.81120000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
protoporphyrin

> <JCHEM_VEBER_RULE>
0

$$$$
