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Mrv1909 03022015342D
42 45 0 0 0 0 999 V2000
1.4711 0.4369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0544 1.0203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7998 0.6287 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6705 -0.1661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8809 -0.2728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5143 1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2694 0.7090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8156 1.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4045 2.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6042 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6133 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8677 0.3718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3256 -0.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5248 -0.0714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7566 0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0421 0.4369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6723 0.8495 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0
-1.3868 0.4369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1012 0.8495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8157 0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5302 0.8495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2447 0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4684 -0.9873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2539 -0.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5026 0.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1328 -0.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1967 1.7326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6723 1.6745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5136 -0.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1012 1.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9003 -0.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5525 -1.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0254 -2.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8474 -2.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1952 -1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7257 -0.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8157 -0.3880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9592 0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7456 1.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3290 2.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7842 0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1967 1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
1 5 1 0 0 0 0
5 4 1 0 0 0 0
3 6 1 1 0 0 0
7 6 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 6 2 0 0 0 0
8 11 1 0 0 0 0
12 11 2 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
7 14 1 0 0 0 0
1 15 1 1 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 6 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
5 23 1 6 0 0 0
4 24 1 6 0 0 0
3 25 1 6 0 0 0
25 26 3 0 0 0 0
11 27 1 0 0 0 0
17 28 2 0 0 0 0
17 29 1 1 0 0 0
19 30 1 6 0 0 0
29 31 1 0 0 0 0
32 31 2 0 0 0 0
33 32 1 0 0 0 0
34 33 2 0 0 0 0
35 34 1 0 0 0 0
36 35 2 0 0 0 0
31 36 1 0 0 0 0
20 37 2 0 0 0 0
22 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
38 41 1 0 0 0 0
41 42 1 0 0 0 0
M END
> <DATABASE_ID>
DB14761
> <DATABASE_NAME>
drugbank
> <SMILES>
CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)C1=CC=C2N1N=CN=C2N)OC1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1
> <INCHI_KEY>
RWWYLEGWBNMMLJ-YSOARWBDSA-N
> <FORMULA>
C27H35N6O8P
> <MOLECULAR_WEIGHT>
602.585
> <EXACT_MASS>
602.225399109
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
77
> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.000589897388269339
> <JCHEM_AVERAGE_POLARIZABILITY>
59.71809275989246
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-ethylbutyl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate
> <ALOGPS_LOGP>
2.20
> <JCHEM_LOGP>
2.007206492000001
> <ALOGPS_LOGS>
-3.25
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NEUTRAL_CHARGE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.140645473906023
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.234209703292146
> <JCHEM_PKA_STRONGEST_BASIC>
0.6479240250511156
> <JCHEM_POLAR_SURFACE_AREA>
203.55
> <JCHEM_REFRACTIVITY>
161.80870000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.39e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl cyclopropanecarboxylate
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB14761
> <DRUG_GROUPS>
investigational
> <GENERIC_NAME>
Remdesivir
> <SYNONYMS>
Remdesivir; Remdésivir; Remdesivirum
$$$$
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