Isocoproporphyrin.mol
  Mrv1652305231919242D          

 48 52  0  0  0  0            999 V2000
   -1.6734    1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992    1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.6004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    0.3244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    0.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -2.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523   -2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283   -1.3273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -2.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105   -1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270   -2.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945   -0.9995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736   -2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984    1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   -2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546   -0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355   -1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -3.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -3.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593   -3.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -4.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067   -3.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967   -0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349   -0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534   -0.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546    0.6802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751    2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    1.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    3.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698    4.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    3.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230    4.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734    2.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    3.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -2.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5 11  2  0  0  0  0
  3 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 17  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 16 24  1  0  0  0  0
 14 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 20 24  2  0  0  0  0
 25  2  1  0  0  0  0
 28 27  1  0  0  0  0
 28 18  1  0  0  0  0
 26 19  1  0  0  0  0
 29 12  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 34  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 39  7  1  0  0  0  0
 38  6  1  0  0  0  0
 44 43  1  0  0  0  0
 44 45  2  0  0  0  0
 46 47  1  0  0  0  0
 47 44  1  0  0  0  0
 46  1  1  0  0  0  0
 13 48  1  0  0  0  0
 48 30  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000697

> <DATABASE_NAME>
bmdb

> <SMILES>
CCC1=C(C)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)/C(CCC(O)=O)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C36H38N4O8/c1-5-20-17(2)25-13-26-18(3)21(6-9-33(41)42)29(38-26)15-31-23(8-11-35(45)46)24(12-36(47)48)32(40-31)16-30-22(7-10-34(43)44)19(4)27(39-30)14-28(20)37-25/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-14-,29-15-,30-16-,31-15-,32-16-

> <INCHI_KEY>
UHKZSWAPQUEURH-TXUIXYGZSA-N

> <FORMULA>
C36H38N4O8

> <MOLECULAR_WEIGHT>
654.7089

> <EXACT_MASS>
654.268964212

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
73.188904882983

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[15,19-bis(2-carboxyethyl)-20-(carboxymethyl)-9-ethyl-5,10,14-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
4.85238427748709

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.861683655809226

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4512524857245923

> <JCHEM_PKA_STRONGEST_BASIC>
5.143833288774329

> <JCHEM_POLAR_SURFACE_AREA>
206.55999999999997

> <JCHEM_REFRACTIVITY>
176.2558000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[15,19-bis(2-carboxyethyl)-20-(carboxymethyl)-9-ethyl-5,10,14-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000697

> <GENERIC_NAME>
Isocoproporphyrin

> <SYNONYMS>
3-(carboxymethyl)-12-ethyl-8,13,17-trimethyl- 21H,23H-porphine-2,7,18-tripropanoate; 3-(carboxymethyl)-12-ethyl-8,13,17-trimethyl- 21H,23H-porphine-2,7,18-tripropanoic acid

$$$$