Mrv1652304302200452D
63 67 0 0 1 0 999 V2000
0.0126 -2.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0112 -2.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7243 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8480 -0.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6690 -0.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0558 -0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6818 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8926 0.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7239 1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0047 2.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7107 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8643 0.8567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6265 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0427 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6683 -0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8501 -0.8709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7106 -1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5044 -2.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6497 -2.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4257 -3.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0563 -2.5967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5711 -3.9408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0558 -1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8703 -1.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3911 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2056 -1.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4994 -1.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7264 -0.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0297 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8449 1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1425 2.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9577 2.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2554 3.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4752 1.8918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4686 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5937 2.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9500 3.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1812 3.0945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0750 4.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4588 2.0076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6046 2.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3807 3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5265 3.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3026 4.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8962 4.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0393 1.4169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6888 1.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8114 1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4492 1.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2213 1.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3149 2.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0430 -1.5110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8562 -1.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3833 -1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1965 -1.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7236 -0.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4825 -1.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4819 -2.0624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1768 -2.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9830 -2.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6660 -3.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8479 -3.5857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1671 -4.1348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 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
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
2 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
18 23 1 0 0 0 0
15 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
13 29 2 0 0 0 0
29 30 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
32 34 2 0 0 0 0
29 35 1 0 0 0 0
11 35 2 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
37 39 2 0 0 0 0
9 40 1 0 0 0 0
40 41 1 6 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
40 46 1 0 0 0 0
7 46 1 0 0 0 0
46 47 1 6 0 0 0
46 48 1 1 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
5 52 1 0 0 0 0
52 53 1 6 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 2 0 0 0 0
52 58 1 0 0 0 0
3 58 1 0 0 0 0
58 59 1 6 0 0 0
58 60 1 1 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0049862
> <DATABASE_NAME>
MIME
> <SMILES>
C\C1=C2\N\C(=C/C3=N/C(=C\C4=C(CC(O)=O)C(CCC(O)=O)=C(CC5=C(CCC(O)=O)C(CC(O)=O)=C1N5)N4)/[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1
> <INCHI_KEY>
AILJETHLKULYHE-IHDLTXBCSA-N
> <FORMULA>
C43H50N4O16
> <MOLECULAR_WEIGHT>
878.885
> <EXACT_MASS>
878.322181546
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
113
> <JCHEM_AVERAGE_POLARIZABILITY>
89.27779555006032
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(4S,5S,19S,20S)-10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-5,7,20-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,6,8,10,13,15,17-octaen-4-yl]propanoic acid
> <ALOGPS_LOGP>
1.14
> <JCHEM_LOGP>
1.5705207740000018
> <ALOGPS_LOGS>
-4.36
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7
> <JCHEM_PKA>
3.5992300047425414
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.227632024748514
> <JCHEM_POLAR_SURFACE_AREA>
354.36999999999995
> <JCHEM_REFRACTIVITY>
221.61690000000021
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.80e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(4S,5S,19S,20S)-10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-5,7,20-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,6,8,10,13,15,17-octaen-4-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$