Mrv1652307212017092D          

 61 64  0  0  0  0            999 V2000
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   -0.4491    1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9909    1.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550   -0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058   -2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7981   -0.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    0.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275   -1.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9552   -3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3787   -4.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -5.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1566    1.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407   -2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384   -2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978   -1.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -1.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342   -2.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094    0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054    0.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530   -3.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -3.1183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -4.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -0.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319   -1.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278   -1.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347    3.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    2.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    2.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    3.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496    3.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -3.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
 28  1  2  0  0  0  0
 11  1  1  0  0  0  0
  2  3  1  0  0  0  0
 26  2  1  0  0  0  0
 16  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
 33  4  2  0  0  0  0
  5  6  1  0  0  0  0
 12  5  1  0  0  0  0
 17  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7 34  2  0  0  0  0
  8 60  1  0  0  0  0
 21  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 18  9  2  0  0  0  0
 10 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  2  0  0  0  0
 16 28  1  0  0  0  0
 33 17  1  0  0  0  0
 34 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 47  1  0  0  0  0
 16 51  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 44  1  0  0  0  0
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 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 27 29  1  0  0  0  0
 28 27  1  0  0  0  0
 29 31  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  2  0  0  0  0
 33 55  1  0  0  0  0
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 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
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 47 49  1  0  0  0  0
 49 48  2  0  0  0  0
 49 50  1  0  0  0  0
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 53 52  2  0  0  0  0
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 58 59  2  0  0  0  0
 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00145

> <DATABASE_NAME>
YMDB

> <SMILES>
OCC1=C(CC(O)=O)C(CCC(O)=O)=C(CC2=C(CC(O)=O)C(CCC(O)=O)=C(CC3=C(CC(O)=O)C(CCC(O)=O)=C(CC4=C(CC(O)=O)C(CCC(O)=O)=CN4)N3)N2)N1

> <INCHI_IDENTIFIER>
InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)

> <INCHI_KEY>
WDFJYRZCZIUBPR-UHFFFAOYSA-N

> <FORMULA>
C40H46N4O17

> <MOLECULAR_WEIGHT>
854.8098

> <EXACT_MASS>
854.285796066

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
85.68481619191945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl}-2-{[4-(2-carboxyethyl)-5-{[4-(2-carboxyethyl)-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl}-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl)propanoic acid

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.9672566426666659

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
3.626386055193484

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.253943717832704

> <JCHEM_POLAR_SURFACE_AREA>
381.78999999999996

> <JCHEM_REFRACTIVITY>
209.9212000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl}-2-{[4-(2-carboxyethyl)-5-{[4-(2-carboxyethyl)-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl}-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00145

> <GENERIC_NAME>
Hydroxymethylbilane

> <SYNONYMS>
3-[2-[[4-(2-carboxyethyl)-5-[[4-(2-carboxyethyl)-5-[[4-(2-carboxyethyl)-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-5-(hydroxymethyl)-1H-pyrrol-3-yl]propanoate; 3-[2-[[4-(2-carboxyethyl)-5-[[4-(2-carboxyethyl)-5-[[4-(2-carboxyethyl)-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-5-(hydroxymethyl)-1H-pyrrol-3-yl]propanoic acid; 3,8,13,18-tetrakis(carboxymethyl)-19-(hydroxymethyl)bilane-2,7,12,17-tetrapropanoate; 3,8,13,18-tetrakis(carboxymethyl)-19-(hydroxymethyl)bilane-2,7,12,17-tetrapropanoic acid; 3,8,13,18-tetrakis(carboxymethyl)-5,10,15,22,23,24-hexahydro-19-(hydroxymethyl)-21H-Biline-2,7,12,17-tetrapropanoate; 3,8,13,18-tetrakis(carboxymethyl)-5,10,15,22,23,24-hexahydro-19-(hydroxymethyl)-21H-Biline-2,7,12,17-tetrapropanoic acid; hydroxymethylbilane; Preuroporphyrinogen

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