Mrv1533007131517162D
47 52 0 0 1 0 999 V2000
8.8331 2.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2208 7.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6788 1.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3892 6.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 2.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5899 4.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4793 0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2136 3.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6759 6.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7824 3.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3273 3.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6349 1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5258 4.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6714 5.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1862 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7275 5.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8339 2.0835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2022 4.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4320 3.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9399 6.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0464 2.3293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3612 2.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7370 5.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8435 1.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0094 4.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7590 3.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4628 5.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1362 3.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1148 3.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7805 2.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9733 2.2123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5693 1.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8679 3.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5618 2.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6366 1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0972 3.0621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9554 4.8084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0619 0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4209 3.8152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6288 2.9064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6810 4.1877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7415 3.0148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1205 0.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8160 1.3741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6954 2.8968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2301 2.4489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4915 1.5704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 1 2 0 0 0 0
9 2 1 0 0 0 0
11 10 1 0 0 0 0
15 3 1 0 0 0 0
16 4 1 0 0 0 0
17 5 1 6 0 0 0
18 6 1 0 0 0 0
19 8 1 0 0 0 0
19 15 2 0 0 0 0
20 9 1 0 0 0 0
20 16 1 0 0 0 0
21 10 1 1 0 0 0
21 17 1 0 0 0 0
22 12 2 0 0 0 0
22 15 1 0 0 0 0
23 13 1 0 0 0 0
23 16 2 0 0 0 0
24 12 1 0 0 0 0
24 17 1 0 0 0 0
25 14 2 0 0 0 0
25 18 1 0 0 0 0
26 13 2 0 0 0 0
26 19 1 0 0 0 0
27 14 1 0 0 0 0
27 20 2 0 0 0 0
28 11 1 0 0 0 0
29 18 2 0 0 0 0
31 30 1 0 0 0 0
32 21 1 0 0 0 0
32 30 2 0 0 0 0
33 29 1 0 0 0 0
33 30 1 0 0 0 0
34 29 1 0 0 0 0
34 31 1 0 0 0 0
31 35 1 1 0 0 0
36 22 1 0 0 0 0
36 26 1 0 0 0 0
37 23 1 0 0 0 0
37 27 1 0 0 0 0
38 24 2 0 0 0 0
38 32 1 0 0 0 0
39 25 1 0 0 0 0
39 33 2 0 0 0 0
40 28 2 0 0 0 0
41 28 1 0 0 0 0
42 34 2 0 0 0 0
43 35 2 0 0 0 0
44 7 1 0 0 0 0
44 35 1 0 0 0 0
17 45 1 1 0 0 0
21 46 1 6 0 0 0
31 47 1 6 0 0 0
M END
> <DATABASE_ID>
FDB031104
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]1(C)C2=N\C(=C3\C4=N\C(=C/C5=C(CC)C(C)=C(N5)\C=C5/N/C(=C\2)C(C)=C5C=C)\C(C)=C4C(=O)[C@]3([H])C(=O)OC)\[C@@]1([H])CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36-37H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12+,25-14-,26-13-,27-14-,32-30+/t17-,21-,31+/m0/s1
> <INCHI_KEY>
OINDWIFDMFYGDX-ACEIPUNUSA-N
> <FORMULA>
C35H36N4O5
> <MOLECULAR_WEIGHT>
592.696
> <EXACT_MASS>
592.268570275
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
80
> <JCHEM_AVERAGE_POLARIZABILITY>
68.3034650562816
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,12,14,16,18,20(23)-decaen-22-yl]propanoic acid
> <ALOGPS_LOGP>
4.54
> <JCHEM_LOGP>
3.425357842246358
> <ALOGPS_LOGS>
-4.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.815059015525655
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.167570819159951
> <JCHEM_PKA_STRONGEST_BASIC>
6.920227325292803
> <JCHEM_POLAR_SURFACE_AREA>
138.03
> <JCHEM_REFRACTIVITY>
167.465
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.38e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,12,14,16,18,20(23)-decaen-22-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB031104
> <GENERIC_NAME>
pheophorbide a
$$$$