Mrv0541 08131209312D
64 68 0 0 0 0 999 V2000
4.1554 5.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4069 1.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5786 1.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6585 1.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4915 5.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9515 3.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7823 0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3162 2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3121 5.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5671 4.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9543 2.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6650 1.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7312 0.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9260 3.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7473 0.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9421 3.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8536 5.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6832 1.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0513 1.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8135 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1050 2.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9903 1.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7853 5.0104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6220 2.7444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2517 1.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0168 0.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3387 2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6848 0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9885 4.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4216 2.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3346 1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6565 4.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4783 -0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5168 2.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9338 6.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9757 4.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8257 2.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5713 2.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3839 6.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0030 1.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9620 5.0642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5683 1.9212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8113 2.3415 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
5.3192 -0.1466 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
5.2909 3.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8620 2.2501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2223 0.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4151 -1.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1926 1.5807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0908 3.0845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7765 7.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8063 6.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0215 5.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1086 4.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4996 3.4022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4162 2.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8086 3.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5027 2.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5415 7.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5493 7.6168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8380 0.2413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1277 1.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5655 4.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8238 3.5443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
19 3 1 0 0 0 0
20 4 1 0 0 0 0
21 11 1 0 0 0 0
21 19 1 0 0 0 0
22 12 1 0 0 0 0
22 20 2 0 0 0 0
23 5 1 6 0 0 0
24 6 1 6 0 0 0
25 13 1 0 0 0 0
25 19 2 0 0 0 0
26 13 1 0 0 0 0
26 20 1 0 0 0 0
14 27 1 4 0 0 0
27 21 2 0 0 0 0
28 15 2 0 0 0 0
28 22 1 0 0 0 0
29 14 2 0 0 0 0
29 23 1 0 0 0 0
30 16 2 0 0 0 0
30 24 1 0 0 0 0
15 31 1 4 0 0 0
16 32 1 4 0 0 0
33 7 1 0 0 0 0
34 8 1 0 0 0 0
35 9 1 0 0 0 0
36 10 1 0 0 0 0
37 11 1 0 0 0 0
38 12 1 0 0 0 0
39 17 1 0 0 0 0
40 18 1 0 0 0 0
41 1 1 6 0 0 0
41 17 1 1 0 0 0
41 23 1 0 0 0 0
41 32 1 0 0 0 0
42 2 1 6 0 0 0
42 18 1 1 0 0 0
42 24 1 0 0 0 0
42 31 1 0 0 0 0
43 25 1 0 0 0 0
43 27 1 0 0 0 0
44 26 2 0 0 0 0
44 28 1 0 0 0 0
45 29 1 0 0 0 0
45 32 2 0 0 0 0
46 30 1 0 0 0 0
46 31 2 0 0 0 0
47 33 2 0 0 0 0
48 33 1 0 0 0 0
49 34 2 0 0 0 0
50 34 1 0 0 0 0
51 35 2 0 0 0 0
52 35 1 0 0 0 0
53 36 2 0 0 0 0
54 36 1 0 0 0 0
55 37 2 0 0 0 0
56 37 1 0 0 0 0
57 38 2 0 0 0 0
58 38 1 0 0 0 0
59 39 2 0 0 0 0
60 39 1 0 0 0 0
61 40 2 0 0 0 0
62 40 1 0 0 0 0
23 63 1 1 0 0 0
24 64 1 1 0 0 0
M CHG 2 43 -1 44 1
M END
> <DATABASE_ID>
MMDBc0030087
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(CCC(O)=O)C2=CC3=C(CC(O)=O)C(CCC(O)=O)=C(CC4=[NH+]C(=CC5=NC(=CC(=N2)[C@@]1(C)CC(O)=O)[C@@]([H])(CCC(O)=O)[C@]5(C)CC(O)=O)C(CC(O)=O)=C4CCC(O)=O)[N-]3
> <INCHI_IDENTIFIER>
InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24H,3-13,17-18H2,1-2H3,(H9,43,44,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62)/t23-,24-,41+,42+/m1/s1
> <INCHI_KEY>
KVFNZYKFDBWLHT-ZTKUHGNGSA-N
> <FORMULA>
C42H46N4O16
> <MOLECULAR_WEIGHT>
862.8318
> <EXACT_MASS>
862.290881444
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
86.93361013972901
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S,5S,9S,10S)-4,9,15,19-tetrakis(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,6(24),7,11(23),12,14,16(22),18-nonaen-22-ium-21-ide
> <ALOGPS_LOGP>
1.04
> <JCHEM_LOGP>
1.5728881943333328
> <ALOGPS_LOGS>
-4.55
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8
> <JCHEM_PKA>
3.5179666999423995
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1461794168914894
> <JCHEM_POLAR_SURFACE_AREA>
349.98
> <JCHEM_REFRACTIVITY>
227.82560000000018
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.58e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S,9S,10S)-4,9,15,19-tetrakis(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,6(24),7,11(23),12,14,16(22),18-nonaen-22-ium-21-ide
> <JCHEM_VEBER_RULE>
0
$$$$