NPASS Natural Product

Natural Product: NPC469929

Natural Product ID:	NPC469929
Common Name:	Erythraddison B
IUPAC Name:	(E)-2-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)prop-2-enal
Synonyms:
Molecular Formula:	C17H16O5
Standard InCHIKey:	QETFXXXVFOYOIP-GHXNOFRVSA-N
Standard InCHI:	InChI=1S/C17H16O5/c1-21-14-5-6-15(16(20)9-14)12(10-18)7-11-3-4-13(19)8-17(11)22-2/h3-10,19-20H,1-2H3/b12-7-
Canonical SMILES:	O=C/C(=C/c1ccc(cc1OC)O)/c1ccc(cc1O)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO27387	Erythrina addisoniae	Species	Fabaceae	Eukaryota				PMID[20934335]

Biological Activity

Activity Type	# Activity
IC50	2
Ki	1

Activity Type	# Activity
Individual Protein	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT493	Individual Protein	Neuraminidase	Influenza A virus	Ki	=	9.83	ug/ml	DrugMatrix in vivo data: Hematology
NPT493	Individual Protein	Neuraminidase	Influenza A virus	IC50	=	8.8	ug/ml	19928902
NPT493	Individual Protein	Neuraminidase	Influenza A virus	IC50	=	7.19	ug/ml	12444692

Similar Natural Products in NPASS

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

● The left chart: Distribution of similarity level between NPC469929 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	197
0.1-0.2	1042
0.2-0.3	2279
0.3-0.4	5814
0.4-0.5	7520
0.5-0.6	2429
0.6-0.7	4389
0.7-0.8	6007
0.8-0.85	951
0.85-0.9	233
0.9-0.95	28
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9225	High Similarity	NPC309717
0.9225	High Similarity	NPC164236
0.9225	High Similarity	NPC66384
0.9225	High Similarity	NPC128348
0.9225	High Similarity	NPC112192
0.9225	High Similarity	NPC189106
0.9219	High Similarity	NPC247779
0.9084	High Similarity	NPC175098
0.9084	High Similarity	NPC188646
0.9084	High Similarity	NPC56031
0.9084	High Similarity	NPC192304
0.9084	High Similarity	NPC242294
0.9084	High Similarity	NPC27643
0.9084	High Similarity	NPC472365
0.9084	High Similarity	NPC337373
0.9084	High Similarity	NPC263670
0.9084	High Similarity	NPC312318
0.9084	High Similarity	NPC139813
0.9077	High Similarity	NPC186097
0.9077	High Similarity	NPC475009
0.9077	High Similarity	NPC475008
0.903	High Similarity	NPC471620
0.9015	High Similarity	NPC286336
0.9008	High Similarity	NPC205468
0.9008	High Similarity	NPC212631
0.9008	High Similarity	NPC257756
0.9008	High Similarity	NPC87231
0.9008	High Similarity	NPC129132
0.8955	High Similarity	NPC188879
0.8955	High Similarity	NPC472419
0.8947	High Similarity	NPC223616
0.8939	High Similarity	NPC18877
0.8939	High Similarity	NPC294593
0.8939	High Similarity	NPC204960
0.8939	High Similarity	NPC28753
0.8939	High Similarity	NPC144051
0.8939	High Similarity	NPC82225
0.8939	High Similarity	NPC159623
0.8939	High Similarity	NPC20560
0.8931	High Similarity	NPC64359
0.8931	High Similarity	NPC308037
0.8931	High Similarity	NPC262359
0.8889	High Similarity	NPC55162
0.8889	High Similarity	NPC279668
0.8889	High Similarity	NPC12175
0.8889	High Similarity	NPC278323
0.8889	High Similarity	NPC90665
0.8889	High Similarity	NPC309154
0.8889	High Similarity	NPC124269
0.8881	High Similarity	NPC66349
0.8881	High Similarity	NPC249606
0.8881	High Similarity	NPC477243
0.8881	High Similarity	NPC186838
0.8881	High Similarity	NPC41461
0.8881	High Similarity	NPC12165
0.8881	High Similarity	NPC477244
0.8881	High Similarity	NPC1486
0.8881	High Similarity	NPC168105
0.8881	High Similarity	NPC25287
0.8881	High Similarity	NPC98115
0.8881	High Similarity	NPC473391
0.8881	High Similarity	NPC472364
0.8881	High Similarity	NPC472367
0.8881	High Similarity	NPC150399
0.8881	High Similarity	NPC476333
0.8881	High Similarity	NPC274109
0.8881	High Similarity	NPC477242
0.8881	High Similarity	NPC240593
0.8881	High Similarity	NPC24394
0.8846	High Similarity	NPC78662
0.8846	High Similarity	NPC8005
0.8832	High Similarity	NPC55832
0.8832	High Similarity	NPC26051
0.8832	High Similarity	NPC52789
0.8832	High Similarity	NPC268204
0.8824	High Similarity	NPC310370
0.8824	High Similarity	NPC470211
0.8824	High Similarity	NPC183642
0.8824	High Similarity	NPC477956
0.8815	High Similarity	NPC153979
0.8815	High Similarity	NPC23870
0.8815	High Similarity	NPC209560
0.8815	High Similarity	NPC294409
0.8815	High Similarity	NPC7013
0.8815	High Similarity	NPC116632
0.8815	High Similarity	NPC303644
0.8815	High Similarity	NPC181124
0.8815	High Similarity	NPC162680
0.8815	High Similarity	NPC317119
0.8806	High Similarity	NPC131039
0.8806	High Similarity	NPC13575
0.8806	High Similarity	NPC156092
0.8788	High Similarity	NPC313618
0.8759	High Similarity	NPC259166
0.8759	High Similarity	NPC204985
0.8759	High Similarity	NPC144118
0.8759	High Similarity	NPC80962
0.8759	High Similarity	NPC101366
0.8759	High Similarity	NPC326109
0.8759	High Similarity	NPC48624
0.8759	High Similarity	NPC215311
0.8759	High Similarity	NPC172250
0.8759	High Similarity	NPC219917
0.8759	High Similarity	NPC253822
0.8759	High Similarity	NPC213659
0.875	High Similarity	NPC472368
0.875	High Similarity	NPC188947
0.875	High Similarity	NPC21350
0.875	High Similarity	NPC99333
0.875	High Similarity	NPC280284
0.8741	High Similarity	NPC235428
0.8741	High Similarity	NPC87545
0.8741	High Similarity	NPC213603
0.8731	High Similarity	NPC103842
0.8702	High Similarity	NPC211120
0.8699	High Similarity	NPC185541
0.8699	High Similarity	NPC464
0.8696	High Similarity	NPC470089
0.8696	High Similarity	NPC49108
0.8696	High Similarity	NPC470087
0.8696	High Similarity	NPC321980
0.8696	High Similarity	NPC469404
0.8686	High Similarity	NPC295384
0.8686	High Similarity	NPC283429
0.8686	High Similarity	NPC472366
0.8676	High Similarity	NPC266597
0.8676	High Similarity	NPC290291
0.8676	High Similarity	NPC250266
0.8676	High Similarity	NPC275055
0.8667	High Similarity	NPC39426
0.8667	High Similarity	NPC234560
0.8667	High Similarity	NPC266245
0.8647	High Similarity	NPC307289
0.8643	High Similarity	NPC476055
0.8636	High Similarity	NPC185497
0.8636	High Similarity	NPC12694
0.8629	High Similarity	NPC54507
0.8629	High Similarity	NPC19290
0.8629	High Similarity	NPC229147
0.8629	High Similarity	NPC85292
0.8626	High Similarity	NPC475017
0.8626	High Similarity	NPC80694
0.8626	High Similarity	NPC2596
0.8626	High Similarity	NPC186098
0.8623	High Similarity	NPC129853
0.8623	High Similarity	NPC11056
0.8623	High Similarity	NPC110228
0.8623	High Similarity	NPC76445
0.8623	High Similarity	NPC6407
0.8623	High Similarity	NPC284550
0.8623	High Similarity	NPC188243
0.8613	High Similarity	NPC251681
0.8613	High Similarity	NPC243528
0.8603	High Similarity	NPC309452
0.8603	High Similarity	NPC29353
0.8603	High Similarity	NPC124784
0.8603	High Similarity	NPC127447
0.8603	High Similarity	NPC194281
0.8603	High Similarity	NPC231772
0.8603	High Similarity	NPC13408
0.8603	High Similarity	NPC473887
0.8603	High Similarity	NPC47815
0.8603	High Similarity	NPC234133
0.8603	High Similarity	NPC222633
0.8593	High Similarity	NPC164136
0.8582	High Similarity	NPC203817
0.8582	High Similarity	NPC469758
0.8582	High Similarity	NPC299011
0.8571	High Similarity	NPC39329
0.8571	High Similarity	NPC221432
0.8571	High Similarity	NPC51887
0.8571	High Similarity	NPC143896
0.8571	High Similarity	NPC475705
0.8571	High Similarity	NPC91560
0.8571	High Similarity	NPC75049
0.8571	High Similarity	NPC301751
0.8571	High Similarity	NPC295696
0.8571	High Similarity	NPC207732
0.8571	High Similarity	NPC71739
0.8571	High Similarity	NPC471621
0.8571	High Similarity	NPC169591
0.8571	High Similarity	NPC68104
0.8571	High Similarity	NPC175504
0.8571	High Similarity	NPC117836
0.8571	High Similarity	NPC105213
0.8571	High Similarity	NPC310130
0.8571	High Similarity	NPC150408
0.8571	High Similarity	NPC164980
0.8571	High Similarity	NPC257097
0.8571	High Similarity	NPC245482
0.8571	High Similarity	NPC476178
0.8571	High Similarity	NPC149026
0.8561	High Similarity	NPC60558
0.8561	High Similarity	NPC3188
0.8561	High Similarity	NPC110969
0.8561	High Similarity	NPC312256
0.8551	High Similarity	NPC265871
0.8551	High Similarity	NPC150648
0.8551	High Similarity	NPC329203
0.8551	High Similarity	NPC170812

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC469929 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	220
0.1-0.2	873
0.2-0.3	1319
0.3-0.4	2349
0.4-0.5	2199
0.5-0.6	1344
0.6-0.7	641
0.7-0.8	194
0.8-0.85	18
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8788	High Similarity	NPD1240	Approved
0.8667	High Similarity	NPD1510	Phase 2
0.8657	High Similarity	NPD1607	Approved
0.8636	High Similarity	NPD6859	Clinical (unspecified phase)
0.8478	Intermediate Similarity	NPD1549	Phase 2
0.8467	Intermediate Similarity	NPD1551	Phase 2
0.8406	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8406	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8252	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8227	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8227	Intermediate Similarity	NPD3750	Approved
0.8203	Intermediate Similarity	NPD1548	Phase 1
0.8201	Intermediate Similarity	NPD2796	Approved
0.8182	Intermediate Similarity	NPD6799	Approved
0.8125	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8095	Intermediate Similarity	NPD4380	Phase 2
0.8092	Intermediate Similarity	NPD422	Phase 1
0.8074	Intermediate Similarity	NPD4908	Phase 1
0.8071	Intermediate Similarity	NPD2935	Discontinued
0.8067	Intermediate Similarity	NPD3882	Suspended
0.8041	Intermediate Similarity	NPD7411	Suspended
0.8028	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7958	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7956	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7955	Intermediate Similarity	NPD1610	Phase 2
0.7947	Intermediate Similarity	NPD7768	Phase 2
0.7933	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7933	Intermediate Similarity	NPD2801	Approved
0.7895	Intermediate Similarity	NPD7075	Discontinued
0.7881	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7872	Intermediate Similarity	NPD3748	Approved
0.7867	Intermediate Similarity	NPD1934	Approved
0.7852	Intermediate Similarity	NPD1203	Approved
0.7852	Intermediate Similarity	NPD6599	Discontinued
0.7852	Intermediate Similarity	NPD2797	Approved
0.7829	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7815	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7815	Intermediate Similarity	NPD7819	Suspended
0.7812	Intermediate Similarity	NPD1241	Discontinued
0.781	Intermediate Similarity	NPD6832	Phase 2
0.7808	Intermediate Similarity	NPD1511	Approved
0.7786	Intermediate Similarity	NPD9545	Approved
0.7778	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.777	Intermediate Similarity	NPD5403	Approved
0.7754	Intermediate Similarity	NPD3027	Phase 3
0.7748	Intermediate Similarity	NPD6801	Discontinued
0.773	Intermediate Similarity	NPD6651	Approved
0.7724	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7724	Intermediate Similarity	NPD4628	Phase 3
0.7703	Intermediate Similarity	NPD1512	Approved
0.7698	Intermediate Similarity	NPD3268	Approved
0.7682	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.766	Intermediate Similarity	NPD230	Phase 1
0.7651	Intermediate Similarity	NPD920	Approved
0.7647	Intermediate Similarity	NPD3225	Approved
0.7635	Intermediate Similarity	NPD5401	Approved
0.7635	Intermediate Similarity	NPD2533	Approved
0.7635	Intermediate Similarity	NPD2534	Approved
0.7635	Intermediate Similarity	NPD2532	Approved
0.7634	Intermediate Similarity	NPD9493	Approved
0.763	Intermediate Similarity	NPD9717	Approved
0.763	Intermediate Similarity	NPD3972	Approved
0.7622	Intermediate Similarity	NPD2799	Discontinued
0.7609	Intermediate Similarity	NPD9494	Approved
0.7595	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7589	Intermediate Similarity	NPD943	Approved
0.758	Intermediate Similarity	NPD6232	Discontinued
0.7574	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7571	Intermediate Similarity	NPD1296	Phase 2
0.7571	Intermediate Similarity	NPD3764	Approved
0.7571	Intermediate Similarity	NPD6798	Discontinued
0.7569	Intermediate Similarity	NPD6099	Approved
0.7569	Intermediate Similarity	NPD6100	Approved
0.7548	Intermediate Similarity	NPD3749	Approved
0.7536	Intermediate Similarity	NPD2798	Approved
0.7535	Intermediate Similarity	NPD5124	Phase 1
0.7535	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7534	Intermediate Similarity	NPD2800	Approved
0.7532	Intermediate Similarity	NPD5402	Approved
0.7532	Intermediate Similarity	NPD3817	Phase 2
0.7531	Intermediate Similarity	NPD6559	Discontinued
0.7519	Intermediate Similarity	NPD1894	Discontinued
0.7517	Intermediate Similarity	NPD2344	Approved
0.7517	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD3818	Discontinued
0.75	Intermediate Similarity	NPD1481	Phase 2
0.75	Intermediate Similarity	NPD7033	Discontinued
0.75	Intermediate Similarity	NPD4308	Phase 3
0.75	Intermediate Similarity	NPD940	Approved
0.75	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD846	Approved
0.7484	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD6166	Phase 2
0.7484	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7481	Intermediate Similarity	NPD3847	Discontinued
0.7469	Intermediate Similarity	NPD5953	Discontinued
0.7465	Intermediate Similarity	NPD1613	Approved
0.7465	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD7286	Phase 2
0.745	Intermediate Similarity	NPD4357	Discontinued
0.7438	Intermediate Similarity	NPD7473	Discontinued
0.7429	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7426	Intermediate Similarity	NPD1535	Discovery
0.7426	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD2654	Approved
0.7413	Intermediate Similarity	NPD6355	Discontinued
0.7405	Intermediate Similarity	NPD6959	Discontinued
0.7403	Intermediate Similarity	NPD37	Approved
0.7397	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD6233	Phase 2
0.7391	Intermediate Similarity	NPD1876	Approved
0.7379	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7376	Intermediate Similarity	NPD4625	Phase 3
0.7372	Intermediate Similarity	NPD1608	Approved
0.7365	Intermediate Similarity	NPD7003	Approved
0.7357	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7357	Intermediate Similarity	NPD3018	Phase 2
0.7346	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD7054	Approved
0.7346	Intermediate Similarity	NPD5844	Phase 1
0.7342	Intermediate Similarity	NPD5494	Approved
0.7338	Intermediate Similarity	NPD3267	Approved
0.7338	Intermediate Similarity	NPD3266	Approved
0.7333	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD6971	Discontinued
0.7324	Intermediate Similarity	NPD2313	Discontinued
0.7319	Intermediate Similarity	NPD4749	Approved
0.7315	Intermediate Similarity	NPD2309	Approved
0.7313	Intermediate Similarity	NPD5536	Phase 2
0.7308	Intermediate Similarity	NPD4288	Approved
0.7305	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD7074	Phase 3
0.7301	Intermediate Similarity	NPD7472	Approved
0.7297	Intermediate Similarity	NPD1243	Approved
0.7297	Intermediate Similarity	NPD1652	Phase 2
0.7292	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7286	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD6234	Discontinued
0.7273	Intermediate Similarity	NPD4062	Phase 3
0.7266	Intermediate Similarity	NPD1283	Approved
0.7266	Intermediate Similarity	NPD3134	Approved
0.7261	Intermediate Similarity	NPD4965	Approved
0.7261	Intermediate Similarity	NPD4966	Approved
0.7261	Intermediate Similarity	NPD4967	Phase 2
0.7256	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD6797	Phase 2
0.7244	Intermediate Similarity	NPD1465	Phase 2
0.7234	Intermediate Similarity	NPD2861	Phase 2
0.7222	Intermediate Similarity	NPD4307	Phase 2
0.7219	Intermediate Similarity	NPD7212	Phase 2
0.7219	Intermediate Similarity	NPD7213	Phase 3
0.7212	Intermediate Similarity	NPD7251	Discontinued
0.7211	Intermediate Similarity	NPD4476	Approved
0.7211	Intermediate Similarity	NPD4477	Approved
0.7209	Intermediate Similarity	NPD1358	Approved
0.7208	Intermediate Similarity	NPD7458	Discontinued
0.7206	Intermediate Similarity	NPD1651	Approved
0.7203	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD6190	Approved
0.7194	Intermediate Similarity	NPD2983	Phase 2
0.7194	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7194	Intermediate Similarity	NPD2982	Phase 2
0.7188	Intermediate Similarity	NPD1247	Approved
0.7172	Intermediate Similarity	NPD447	Suspended
0.7172	Intermediate Similarity	NPD1933	Approved
0.7171	Intermediate Similarity	NPD7447	Phase 1
0.717	Intermediate Similarity	NPD919	Approved
0.7169	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD7808	Phase 3
0.7163	Intermediate Similarity	NPD1019	Discontinued
0.7154	Intermediate Similarity	NPD2934	Approved
0.7154	Intermediate Similarity	NPD2933	Approved
0.7153	Intermediate Similarity	NPD4626	Approved
0.7153	Intermediate Similarity	NPD17	Approved
0.7153	Intermediate Similarity	NPD1778	Approved
0.7152	Intermediate Similarity	NPD7440	Discontinued
0.7143	Intermediate Similarity	NPD1242	Phase 1
0.7143	Intermediate Similarity	NPD7229	Phase 3
0.7132	Intermediate Similarity	NPD968	Approved
0.7122	Intermediate Similarity	NPD2981	Phase 2
0.7114	Intermediate Similarity	NPD2424	Discontinued
0.7103	Intermediate Similarity	NPD4060	Phase 1
0.7101	Intermediate Similarity	NPD3496	Discontinued
0.7099	Intermediate Similarity	NPD3926	Phase 2
0.7097	Intermediate Similarity	NPD2859	Approved
0.7097	Intermediate Similarity	NPD3226	Approved
0.7097	Intermediate Similarity	NPD2860	Approved
0.7097	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD1164	Approved
0.7092	Intermediate Similarity	NPD1470	Approved
0.7083	Intermediate Similarity	NPD411	Approved
0.7081	Intermediate Similarity	NPD7199	Phase 2
0.7077	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD5535	Approved
0.7055	Intermediate Similarity	NPD4340	Discontinued
0.705	Intermediate Similarity	NPD1281	Approved
0.705	Intermediate Similarity	NPD1091	Approved

Structure

NPC469929 OpenBabel07101718282D 22 23 0 0 0 0 0 0 0 0999 V2000 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 17 1 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 18 2 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	50899657
ChEMBL	CHEMBL1271773
ZINC

Physicochemical Properties

Molecular Weight:	300.10
ALogP:	-0.9444
MLogP:	2.78
XLogP:	2.199
# Rotatable Bonds:	9
Polar Surface Area:	75.99
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	22

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