NPASS drugs

Drug Information

Drug ID:	NPD39
Drug Name:	Omega-3-Carboxylic Acids
Molecular Formula:	2C22H34O2.C22H32O2.C21H32O2.C20H32O2.C20H30O2.C18H32O2.2C18H30O2
Canonical SMILES:	CCCCC/C=CC/C=CCCCCCCCC(=O)O.CCCCC/C=CC/C=CC/C=CCCCCC(=O)O.CC/C=CC/C=CC/C=CCCCCCCCC(=O)O.CC/C=CC/C=CC/C=CC/C=CCCCCCCC(=O)O.CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)O.CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)O.CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O.CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)O.CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O
Standard InCHI:	InChI=1S/2C22H34O2.C22H32O2.C21H32O2.C20H32O2.C20H30O2.C18H32O2.2C18H30O2/c31-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23;21-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-20H2,1H3,(H,22,23);3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-,16-15-,19-18-;4-3-,7-6-,10-9-,13-12-,16-15-;4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;4-3-,7-6-,10-9-,13-12-,16-15-;4-3-,7-6-,10-9-,13-12-;4-3-,7-6-,10-9-,13-12-,16-15-;7-6-,10-9-;7-6-,10-9-,13-12-;4-3-,7-6-,10-9-
Standard InCHIKey:	QIQSYARFOIKJJR-LUTWCBITSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD39

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	42
0.1-0.2	2338
0.2-0.3	14020
0.3-0.4	8087
0.4-0.5	4694
0.5-0.6	1320
0.6-0.7	272
0.7-0.8	82
0.8-0.85	24
0.85-0.9	7
0.9-0.95	2
0.95-1	2

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

Show entries

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9545	NPC91495
High Similarity	0.9524	NPC270796
High Similarity	0.913	NPC59051
High Similarity	0.9091	NPC117572
High Similarity	0.8913	NPC5413
High Similarity	0.8913	NPC149821
High Similarity	0.875	NPC92114
High Similarity	0.8696	NPC207292
High Similarity	0.8571	NPC321062
High Similarity	0.8571	NPC70387

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Drug Structure

NPD39 OpenBabel08201723032D 208199 0 0 0 0 0 0 0 0999 V2000 33.8109 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6769 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5429 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4090 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2750 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1410 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1410 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0070 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0070 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.8731 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7391 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.6051 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4711 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4711 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3372 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3372 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4711 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4711 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.6051 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7391 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.8731 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0070 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0070 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.1410 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5526 -17.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5526 -18.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6865 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8205 -18.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9545 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0885 -18.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2224 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -18.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -18.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -18.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -18.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -18.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -18.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -18.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -18.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -17.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -19.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8109 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8109 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9449 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0788 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2128 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3468 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4808 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6147 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7487 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8827 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0167 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1506 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2846 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4186 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5526 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6865 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8205 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9545 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0885 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2224 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3564 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -15.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -12.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9545 -21.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9545 -20.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0885 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2224 -20.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -20.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -20.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -20.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -20.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -20.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -20.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -20.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -20.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -20.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -21.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.0070 -27.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0070 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1410 -25.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2750 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4090 -25.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5429 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6769 -25.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8109 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9449 -25.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0788 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2128 -25.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3468 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4808 -25.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6147 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7487 -25.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8827 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0167 -25.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1506 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2846 -25.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4186 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5526 -25.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4186 -27.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2750 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2750 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4090 -17.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5429 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6769 -17.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8109 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9449 -17.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0788 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2128 -17.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3468 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4808 -17.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6147 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7487 -17.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8827 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0167 -17.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1506 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2846 -17.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4186 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5526 -17.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4186 -19.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2224 -25.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2224 -24.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -24.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -24.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -24.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -24.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -24.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -24.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -24.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -24.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -24.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -25.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2750 -23.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2750 -22.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4090 -21.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5429 -22.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6769 -21.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8109 -22.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9449 -21.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0788 -22.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2128 -21.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3468 -22.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4808 -21.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6147 -22.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7487 -21.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8827 -22.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0167 -21.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1506 -22.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2846 -21.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4186 -22.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5526 -21.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4186 -23.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.2750 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -18.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -22.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5526 -27.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5526 -19.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -26.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5526 -23.5000 0.0000 H 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 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 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 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24200 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48201 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 72202 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 93 95 1 0 0 0 0 95203 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 2 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 2 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 2 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 2 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 115116 2 0 0 0 0 115117 1 0 0 0 0 117204 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120121 2 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 2 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126127 2 0 0 0 0 127128 1 0 0 0 0 128129 1 0 0 0 0 129130 2 0 0 0 0 130131 1 0 0 0 0 131132 1 0 0 0 0 132133 2 0 0 0 0 133134 1 0 0 0 0 134135 1 0 0 0 0 135136 1 0 0 0 0 136137 1 0 0 0 0 137138 2 0 0 0 0 137139 1 0 0 0 0 139205 1 0 0 0 0 140141 1 0 0 0 0 141142 1 0 0 0 0 142143 1 0 0 0 0 143144 1 0 0 0 0 144145 1 0 0 0 0 145146 2 0 0 0 0 146147 1 0 0 0 0 147148 1 0 0 0 0 148149 2 0 0 0 0 149150 1 0 0 0 0 150151 1 0 0 0 0 151152 1 0 0 0 0 152153 1 0 0 0 0 153154 1 0 0 0 0 154155 1 0 0 0 0 155156 1 0 0 0 0 156157 1 0 0 0 0 157158 2 0 0 0 0 157159 1 0 0 0 0 159206 1 0 0 0 0 160161 1 0 0 0 0 161162 1 0 0 0 0 162163 1 0 0 0 0 163164 1 0 0 0 0 164165 1 0 0 0 0 165166 2 0 0 0 0 166167 1 0 0 0 0 167168 1 0 0 0 0 168169 2 0 0 0 0 169170 1 0 0 0 0 170171 1 0 0 0 0 171172 2 0 0 0 0 172173 1 0 0 0 0 173174 1 0 0 0 0 174175 1 0 0 0 0 175176 1 0 0 0 0 176177 1 0 0 0 0 177178 2 0 0 0 0 177179 1 0 0 0 0 179207 1 0 0 0 0 180181 1 0 0 0 0 181182 1 0 0 0 0 182183 2 0 0 0 0 183184 1 0 0 0 0 184185 1 0 0 0 0 185186 2 0 0 0 0 186187 1 0 0 0 0 187188 1 0 0 0 0 188189 2 0 0 0 0 189190 1 0 0 0 0 190191 1 0 0 0 0 191192 1 0 0 0 0 192193 1 0 0 0 0 193194 1 0 0 0 0 194195 1 0 0 0 0 195196 1 0 0 0 0 196197 1 0 0 0 0 197198 2 0 0 0 0 197199 1 0 0 0 0 199208 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	330.26
ALogP	2.0821
MLogP	3.66
XLogP	9.16
HDA	2
HBD	1
Rotatable Bonds	17
TPSA	37.3
RO5 Violation	2