Mrv1652305301923492D
44 49 0 0 0 0 999 V2000
-1.6480 0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7088 1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 2.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6702 0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0877 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6702 -0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 -1.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7088 -1.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6480 -0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0653 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8563 0.8539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8563 -0.8574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8341 -0.8574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0236 1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8205 1.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4615 2.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0667 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8635 -1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4393 2.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6528 2.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4496 3.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0667 1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8341 0.8539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8635 1.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4470 1.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6751 2.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -2.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4615 -2.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2480 -2.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6606 -3.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2141 -2.8856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0232 -3.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2141 -4.3144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0391 -4.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4393 -2.0469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4393 -2.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1537 -3.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1537 -4.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4393 -4.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8682 -4.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0236 -1.4625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8205 -1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
15 1 2 0 0 0 0
1 11 1 0 0 0 0
2 3 1 0 0 0 0
24 2 1 0 0 0 0
20 2 2 0 0 0 0
3 4 2 0 0 0 0
4 12 1 0 0 0 0
17 4 1 0 0 0 0
5 6 1 0 0 0 0
12 5 2 0 0 0 0
23 5 1 0 0 0 0
6 7 2 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 28 2 0 0 0 0
29 8 1 0 0 0 0
13 8 1 0 0 0 0
9 28 1 0 0 0 0
14 9 2 0 0 0 0
37 9 1 0 0 0 0
10 11 2 0 0 0 0
14 10 1 0 0 0 0
43 10 1 0 0 0 0
20 15 1 0 0 0 0
15 16 1 0 0 0 0
17 23 2 0 0 0 0
17 27 1 0 0 0 0
18 29 2 0 0 0 0
18 19 1 0 0 0 0
43 37 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
28 32 1 0 0 0 0
29 30 1 0 0 0 0
32 30 1 0 0 0 0
30 31 2 0 0 0 0
32 34 1 6 0 0 0
34 33 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
39 38 1 0 0 0 0
37 38 1 1 0 0 0
39 40 1 0 0 0 0
40 42 1 0 0 0 0
40 41 2 0 0 0 0
43 44 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0000803
> <DATABASE_NAME>
MIME
> <SMILES>
CCC1=C(C)\C2=C\C3=C(C=C)C(C)=C(N3)\C=C3/N=C([C@@H](CCC(O)=O)[C@@H]3C)C3=C4N\C(=C/C1=N2)C(C)=C4C(=O)[C@@H]3C(=O)OC
> <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/h8,12-14,17,21,31,36,39H,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>
NSFSLUUZQIAOOX-QEWKCGBTSA-N
> <FORMULA>
C35H36N4O5
> <MOLECULAR_WEIGHT>
592.696
> <EXACT_MASS>
592.268570275
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
80
> <JCHEM_AVERAGE_POLARIZABILITY>
67.63964991545411
> <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[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoic acid
> <ALOGPS_LOGP>
4.53
> <JCHEM_LOGP>
4.519428973464704
> <ALOGPS_LOGS>
-4.56
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.7441587530268623
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7650024120395367
> <JCHEM_PKA_STRONGEST_BASIC>
6.777127027458991
> <JCHEM_POLAR_SURFACE_AREA>
138.03
> <JCHEM_REFRACTIVITY>
167.465
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.63e-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[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$