NPASS drugs

Drug Information

Drug ID:	NPD20
Drug Name:	Cefmenoxime Hydrochloride
Molecular Formula:	2C16H17N9O5S3.ClH
Canonical SMILES:	CO/N=C(/c1csc(=N)[nH]1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)O.CO/N=C(/c1csc(=N)[nH]1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)O.Cl
Standard InCHI:	InChI=1S/2C16H17N9O5S3.ClH/c21-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7;/h25,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29);1H/b221-8-;/t29-,13-;/m11./s1
Standard InCHIKey:	MPTNDTIREFCQLK-UNVJPQNDSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD20

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	115
0.1-0.2	16089
0.2-0.3	12380
0.3-0.4	2077
0.4-0.5	222
0.5-0.6	6
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6	NPC144780
Remote Similarity	0.5743	NPC288109

Drug Structure

NPD20 OpenBabel08201723032D 75 80 0 0 1 0 0 0 0 0999 V2000 10.6394 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2760 -8.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6799 -3.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5459 -2.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 -4.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6799 -2.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 -5.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7925 -6.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9479 -3.6637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8139 -2.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 -5.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9479 -2.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9479 -3.6637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8139 -1.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2107 -5.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2780 -2.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2771 -6.2280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0494 -6.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2408 -4.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1915 -2.5704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0513 -7.0097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8607 -1.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3607 -0.9612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3825 -1.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9479 -2.6637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4655 -5.5955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2408 -1.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6799 -0.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9479 -0.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0172 -7.2685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8139 -4.1637 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4695 -4.9037 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.4120 -2.6637 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.0820 -1.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5499 -1.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0414 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1754 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4484 -4.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0414 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6712 -3.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7053 -3.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7735 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9074 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4465 -4.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7735 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7735 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9074 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0282 -2.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6576 -2.0652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0296 -2.7900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4806 -5.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5298 -3.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9982 -3.2753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8607 -2.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3607 -1.7976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3388 -2.0055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7735 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1536 -5.6554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4806 -2.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0414 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7735 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2570 -2.3093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9074 -5.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 25.2871 -3.8082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.3094 -3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6562 -1.8518 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.5987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1017 -7.4129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7243 -6.5614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 -1.1637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2992 -1.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4850 -1.9513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1195 -5.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7735 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 30 1 0 0 0 0 3 6 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 33 1 0 0 0 0 5 7 2 0 0 0 0 5 32 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 21 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 6 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 11 19 2 3 0 0 0 11 26 1 0 0 0 0 12 25 1 0 0 0 0 12 27 2 0 0 0 0 13 25 1 0 0 0 0 13 31 1 6 0 0 0 14 28 2 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 16 33 1 0 0 0 0 17 68 1 0 0 0 0 18 69 1 0 0 0 0 20 22 1 0 0 0 0 21 30 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 26 70 1 0 0 0 0 29 71 1 0 0 0 0 34 57 1 0 0 0 0 35 63 1 0 0 0 0 36 39 1 0 0 0 0 36 64 1 0 0 0 0 37 39 1 0 0 0 0 37 66 1 0 0 0 0 38 40 2 0 0 0 0 38 65 1 0 0 0 0 39 43 2 0 0 0 0 40 41 1 0 0 0 0 40 51 1 0 0 0 0 41 44 1 0 0 0 0 41 54 2 0 0 0 0 42 45 1 0 0 0 0 42 46 1 0 0 0 0 42 52 1 1 0 0 0 43 47 1 0 0 0 0 43 58 1 0 0 0 0 44 52 2 3 0 0 0 44 59 1 0 0 0 0 45 58 1 0 0 0 0 45 60 2 0 0 0 0 46 58 1 0 0 0 0 46 64 1 1 0 0 0 47 61 2 0 0 0 0 47 62 1 0 0 0 0 48 50 2 0 0 0 0 48 51 1 0 0 0 0 48 65 1 0 0 0 0 49 53 2 0 0 0 0 49 57 1 0 0 0 0 49 66 1 0 0 0 0 50 72 1 0 0 0 0 51 73 1 0 0 0 0 53 55 1 0 0 0 0 54 63 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 59 74 1 0 0 0 0 62 75 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	511.05
ALogP	0.1392
MLogP	1.35
XLogP	0.801
HDA	12
HBD	4
Rotatable Bonds	12
TPSA	267.17
RO5 Violation	1