Mrv1652307212017092D
61 64 0 0 0 0 999 V2000
-1.3840 0.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4491 1.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2585 1.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
-0.4342 -2.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3777 -1.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-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
-0.5630 -1.5191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7499 -2.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1812 1.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3276 0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1630 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3728 -3.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1688 -3.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7381 -2.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9552 -3.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1747 -4.7413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-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
-0.5707 0.1922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5609 1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7630 0.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7780 1.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7929 2.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5759 2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-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
44 46 1 0 0 0 0
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
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 38 1 0 0 0 0
38 37 1 0 0 0 0
38 39 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
44 45 2 0 0 0 0
47 49 1 0 0 0 0
49 48 2 0 0 0 0
49 50 1 0 0 0 0
51 53 1 0 0 0 0
53 52 2 0 0 0 0
53 54 1 0 0 0 0
55 56 1 0 0 0 0
56 58 1 0 0 0 0
58 57 1 0 0 0 0
58 59 2 0 0 0 0
60 61 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022446
> <DATABASE_NAME>
foodb
> <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
> <FOODB_ID>
FDB022446
> <GENERIC_NAME>
Hydroxymethylbilane
$$$$