Mrv1652309032023582D
42 46 0 0 0 0 999 V2000
15.6785 -11.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9224 -12.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7388 -11.1649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4874 -12.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1490 -12.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5365 -10.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9770 -11.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4146 -12.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0173 -11.1865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8349 -10.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9569 -9.4122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8249 -11.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2085 -11.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5296 -9.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0596 -8.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1370 -9.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8784 -10.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9021 -8.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7132 -9.3657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3189 -8.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8088 -8.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7473 -8.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3132 -8.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5828 -8.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3077 -7.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9170 -8.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3062 -7.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0288 -6.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7255 -8.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5071 -13.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2162 -13.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1987 -14.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9496 -14.9647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4303 -14.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4193 -13.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6530 -13.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6578 -14.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8914 -14.7757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3082 -14.8365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9465 -11.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7762 -11.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1642 -9.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
14 19 2 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 22 2 0 0 0 0
18 23 2 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
6 7 1 0 0 0 0
12 13 1 0 0 0 0
16 17 1 0 0 0 0
20 22 1 0 0 0 0
21 24 2 0 0 0 0
23 24 1 0 0 0 0
25 28 2 0 0 0 0
18 29 1 0 0 0 0
1 2 2 0 0 0 0
4 30 1 0 0 0 0
1 3 1 0 0 0 0
30 31 1 0 0 0 0
1 4 1 0 0 0 0
31 32 1 0 0 0 0
2 5 1 0 0 0 0
32 33 2 0 0 0 0
3 6 1 0 0 0 0
32 34 1 0 0 0 0
4 7 2 0 0 0 0
8 35 1 0 0 0 0
5 8 1 0 0 0 0
35 36 1 0 0 0 0
5 9 2 0 0 0 0
36 37 1 0 0 0 0
6 10 2 0 0 0 0
37 38 1 0 0 0 0
8 12 2 0 0 0 0
37 39 2 0 0 0 0
9 13 1 0 0 0 0
12 40 1 0 0 0 0
10 14 1 0 0 0 0
7 41 1 0 0 0 0
29 42 2 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000101
> <DATABASE_NAME>
M2MDB
> <SMILES>
CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(C=C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C=C)=C4C)/C(C)=C3CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
> <INCHI_KEY>
KSFOVUSSGSKXFI-UJJXFSCMSA-N
> <FORMULA>
C34H34N4O4
> <MOLECULAR_WEIGHT>
562.6582
> <EXACT_MASS>
562.258005596
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
76
> <JCHEM_AVERAGE_POLARIZABILITY>
66.03349029270831
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[20-(2-carboxyethyl)-9,14-diethenyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid
> <ALOGPS_LOGP>
4.40
> <JCHEM_LOGP>
6.778796967715938
> <ALOGPS_LOGS>
-4.41
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.128117407779678
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.684359896427431
> <JCHEM_PKA_STRONGEST_BASIC>
4.958835229373015
> <JCHEM_POLAR_SURFACE_AREA>
131.96
> <JCHEM_REFRACTIVITY>
163.81120000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.17e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[20-(2-carboxyethyl)-9,14-diethenyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB00241
> <GENERIC_NAME>
Protoporphyrin IX
$$$$