Mrv0541 02241209582D
49 53 0 0 0 0 999 V2000
-3.5916 2.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0866 2.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8391 1.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4166 0.9068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6087 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3526 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0966 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3526 0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6087 0.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8649 0.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6187 1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2063 1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2063 2.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9501 2.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1151 3.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5005 4.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7565 3.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0140 4.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0140 4.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3540 5.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2050 -3.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9487 -2.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6926 -3.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2687 -2.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0966 -2.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1137 -4.7074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 -4.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5176 -4.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6016 -5.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9387 -2.0646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1137 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6187 -1.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8649 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3699 -0.0831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4351 3.5496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7651 2.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2701 2.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4451 2.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9501 1.4019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7836 3.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5349 2.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1137 2.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8576 2.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5176 1.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5005 0.4956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7565 0.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8405 1.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0126 3.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1876 3.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 17 1 0 0 0 0
1 36 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 33 2 0 0 0 0
7 8 1 0 0 0 0
7 46 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 42 1 0 0 0 0
12 13 2 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 38 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 31 1 0 0 0 0
23 24 1 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
24 30 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 49 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
48 49 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019881
> <DATABASE_NAME>
foodb
> <SMILES>
COC(=O)C1C(C2=C(CCC(O)=O)C(C)=C(CC3NC(=O)C(C(O)CO)=C3C)N2)C2=C(C(C)=C(CC3=C(CCO)C(C)=C(N3)C=O)N2)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C35H42N4O10/c1-14-18(8-9-40)23(36-24(14)12-41)11-21-17(4)28-32(38-21)29(30(33(28)46)35(48)49-5)31-19(6-7-26(44)45)15(2)20(37-31)10-22-16(3)27(25(43)13-42)34(47)39-22/h12,22,25,29-30,36-38,40,42-43H,6-11,13H2,1-5H3,(H,39,47)(H,44,45)
> <INCHI_KEY>
INOJDBSSBUQCKE-UHFFFAOYSA-N
> <FORMULA>
C35H42N4O10
> <MOLECULAR_WEIGHT>
678.7288
> <EXACT_MASS>
678.290093584
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
72.06005021241346
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(5-{[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-2-(2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrol-6-yl)-4-methyl-1H-pyrrol-3-yl)propanoic acid
> <ALOGPS_LOGP>
1.83
> <JCHEM_LOGP>
0.4417680523333314
> <ALOGPS_LOGS>
-4.10
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.841402336866189
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9371291013724368
> <JCHEM_PKA_STRONGEST_BASIC>
1.3962213356597655
> <JCHEM_POLAR_SURFACE_AREA>
234.89999999999995
> <JCHEM_REFRACTIVITY>
180.9561
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.41e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(5-{[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl}-2-(2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,5H,6H-cyclopenta[b]pyrrol-6-yl)-4-methyl-1H-pyrrol-3-yl)propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019881
> <GENERIC_NAME>
So-NCC-2
$$$$