Mrv0541 02231219262D          

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   17.4202  -13.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4812   -9.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0002242

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H36N4O8/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/h5,13-16,38-39H,1,6-12H2,2-4H3,(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>
JDRJCEDEXKHHDY-TXUIXYGZSA-N

> <FORMULA>
C36H36N4O8

> <MOLECULAR_WEIGHT>
652.693

> <EXACT_MASS>
652.253314148

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
71.39443021119388

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[15,20-bis(2-carboxyethyl)-19-(carboxymethyl)-10-ethenyl-5,9,14-trimethyl-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>
2.52

> <JCHEM_LOGP>
4.817740456528706

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.8024280019522503

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.405077449055747

> <JCHEM_PKA_STRONGEST_BASIC>
5.070651130209718

> <JCHEM_POLAR_SURFACE_AREA>
206.55999999999997

> <JCHEM_REFRACTIVITY>
176.2999000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dehydroisocoproporphyrinogen

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002242

> <GENERIC_NAME>
Dehydroisocoproporphyrinogen

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

$$$$