NPASS drugs

Drug Information

Drug ID:	NPD35
Drug Name:	Dihydrostreptomycin Sulfate
Molecular Formula:	2C21H41N7O12.3H2O4S
Canonical SMILES:	OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)CO)C)[C@H]([C@@H]([C@H]1O)O)NC.OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)CO)C)[C@H]([C@@H]([C@H]1O)O)NC
Standard InCHI:	"InChI=1S/2C21H41N7O12.3H2O4S/c21-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;31-5(2,3)4/h25-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3(H2,1,2,3,4)/t2*5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;;;/m00.../s1"
Standard InCHIKey:	CZWJCQXZZJHHRH-YCRXJPFRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD35

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	142388
0.1-0.2	68520
0.2-0.3	802
0.3-0.4	6
0.4-0.5	6
0.5-0.6	2
0.6-0.7	4
0.7-0.8	5
0.8-0.85	3
0.85-0.9	0
0.9-0.95	2
0.95-1	2

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
High Similarity	1.0	NPC121479
High Similarity	1.0	NPC611621
High Similarity	0.9219	NPC57436
High Similarity	0.9219	NPC611234
Intermediate Similarity	0.8429	NPC478664
Intermediate Similarity	0.8429	NPC487063
Intermediate Similarity	0.8429	NPC489233
Intermediate Similarity	0.7857	NPC299614
Intermediate Similarity	0.7857	NPC478574
Intermediate Similarity	0.7857	NPC94319
Intermediate Similarity	0.7571	NPC568077
Intermediate Similarity	0.7083	NPC283971
Remote Similarity	0.64	NPC140931
Remote Similarity	0.6076	NPC520521
Remote Similarity	0.6023	NPC41074
Remote Similarity	0.6023	NPC508414
Remote Similarity	0.593	NPC128455
Remote Similarity	0.5581	NPC497815

Drug Structure

NPD35 OpenBabel08201723032D 135136 0 0 1 0 0 0 0 0999 V2000 4.6794 -1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 -6.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 -4.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7771 -3.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0862 -2.2976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4021 -4.8338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6329 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7669 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8884 -6.1720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1942 -5.8119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6329 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7669 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9373 -6.4811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9009 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9009 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2553 -3.9067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0963 -5.1939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1688 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3650 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9009 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5862 -3.1636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3650 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2310 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0349 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9009 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6315 -6.8412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4990 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7669 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 -4.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8636 -3.3446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2431 -6.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4990 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7669 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7294 -7.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0349 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6726 -2.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0643 -2.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3532 -4.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0349 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0474 -4.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7412 -1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6444 -6.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7208 -4.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8389 -3.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1480 -2.2976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4639 -4.8338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.6947 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.8287 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9502 -6.1720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2560 -5.8119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.6947 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.8287 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9991 -6.4811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9627 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.9627 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3171 -3.9067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1581 -5.1939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.2306 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.4268 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9627 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6480 -3.1636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.4268 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2928 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0967 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9627 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6933 -6.8412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5608 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8287 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9287 -3.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9254 -3.3446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3049 -6.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5608 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8287 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7912 -7.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0967 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7344 -2.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1261 -2.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4150 -4.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0967 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1092 -4.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -10.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -11.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -12.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -11.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -11.3193 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.5970 -10.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5970 -11.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5970 -12.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5970 -11.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5970 -11.3193 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -11.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -10.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -11.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -12.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -11.3193 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.2310 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0970 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2310 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1688 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0349 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7669 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4236 -7.8193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4990 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6329 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.4518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7591 -2.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0352 -7.0991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4990 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6329 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 -7.7682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0349 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -1.7623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2928 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.1588 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2928 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2306 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0967 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8287 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4854 -7.8193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5608 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6947 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1855 -2.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8209 -2.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0970 -7.0991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5608 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6947 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8402 -7.7682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0967 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6299 -1.7623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -9.8193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -10.4533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4631 -9.8193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0970 -10.4533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -12.1854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -9.8193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 26 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 21 1 6 0 0 0 5 37 1 0 0 0 0 6 3 1 6 0 0 0 6 10 1 0 0 0 0 6 38 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 6 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 6 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 26 1 1 0 0 0 10 13 1 0 0 0 0 10 31 1 1 0 0 0 11 32 1 1 0 0 0 12 14 1 0 0 0 0 12 33 1 1 0 0 0 13 34 1 6 0 0 0 14 15 1 0 0 0 0 14 35 1 6 0 0 0 15 39 1 1 0 0 0 16 18 1 0 0 0 0 16 21 1 6 0 0 0 16 40 1 0 0 0 0 17 38 1 0 0 0 0 17 40 1 1 0 0 0 18 37 1 0 0 0 0 18 39 1 1 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 20 28 1 0 0 0 0 21 4 1 1 0 0 0 21 36 1 0 0 0 0 22 96 1 0 0 0 0 23 97 1 0 0 0 0 23 98 1 0 0 0 0 24 99 1 0 0 0 0 25100 1 0 0 0 0 25101 1 0 0 0 0 26102 1 0 0 0 0 27103 1 0 0 0 0 28104 1 0 0 0 0 29105 1 0 0 0 0 30106 1 0 0 0 0 31107 1 0 0 0 0 32108 1 0 0 0 0 33109 1 0 0 0 0 34110 1 0 0 0 0 35111 1 0 0 0 0 36112 1 0 0 0 0 41 45 1 0 0 0 0 42 66 1 0 0 0 0 43 69 1 0 0 0 0 44 70 1 0 0 0 0 45 61 1 6 0 0 0 45 77 1 0 0 0 0 46 43 1 6 0 0 0 46 50 1 0 0 0 0 46 78 1 0 0 0 0 47 51 1 0 0 0 0 47 52 1 0 0 0 0 47 67 1 6 0 0 0 48 51 1 0 0 0 0 48 55 1 0 0 0 0 48 68 1 6 0 0 0 49 53 1 0 0 0 0 49 57 1 0 0 0 0 49 66 1 1 0 0 0 50 53 1 0 0 0 0 50 71 1 1 0 0 0 51 72 1 1 0 0 0 52 54 1 0 0 0 0 52 73 1 1 0 0 0 53 74 1 6 0 0 0 54 55 1 0 0 0 0 54 75 1 6 0 0 0 55 79 1 1 0 0 0 56 58 1 0 0 0 0 56 61 1 6 0 0 0 56 80 1 0 0 0 0 57 78 1 0 0 0 0 57 80 1 1 0 0 0 58 77 1 0 0 0 0 58 79 1 1 0 0 0 59 62 2 0 0 0 0 59 63 1 0 0 0 0 59 67 1 0 0 0 0 60 64 2 0 0 0 0 60 65 1 0 0 0 0 60 68 1 0 0 0 0 61 44 1 1 0 0 0 61 76 1 0 0 0 0 62113 1 0 0 0 0 63114 1 0 0 0 0 63115 1 0 0 0 0 64116 1 0 0 0 0 65117 1 0 0 0 0 65118 1 0 0 0 0 66119 1 0 0 0 0 67120 1 0 0 0 0 68121 1 0 0 0 0 69122 1 0 0 0 0 70123 1 0 0 0 0 71124 1 0 0 0 0 72125 1 0 0 0 0 73126 1 0 0 0 0 74127 1 0 0 0 0 75128 1 0 0 0 0 76129 1 0 0 0 0 81 85 1 0 0 0 0 81130 1 0 0 0 0 82 85 1 0 0 0 0 82131 1 0 0 0 0 83 85 2 0 0 0 0 84 85 2 0 0 0 0 86 90 1 0 0 0 0 86132 1 0 0 0 0 87 90 1 0 0 0 0 87133 1 0 0 0 0 88 90 2 0 0 0 0 89 90 2 0 0 0 0 91 95 1 0 0 0 0 91134 1 0 0 0 0 92 95 1 0 0 0 0 92135 1 0 0 0 0 93 95 2 0 0 0 0 94 95 2 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	583.28
ALogP	-6.1067
MLogP	1.68
XLogP	-3.775
HDA	19
HBD	15
Rotatable Bonds	23
TPSA	334.59
RO5 Violation	3