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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	109871
0.1-0.2	101702
0.2-0.3	140
0.3-0.4	18
0.4-0.5	4
0.5-0.6	3
0.6-0.7	0
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7083	NPC486882
Intermediate Similarity	0.7059	NPC478434
Remote Similarity	0.5521	NPC487962
Remote Similarity	0.5368	NPC483027
Remote Similarity	0.5288	NPC485036

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	0
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