NPASS Natural Product

Natural Product: NPC99854

Natural Product ID:	NPC99854
Common Name:	5,7,4'-Trimethoxyflavanone
IUPAC Name:	5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
Synonyms:	5,7,4'-Trimethoxyflavanone
Molecular Formula:	C18H18O5
Standard InCHIKey:	MQFSCAHSIUPLSB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H18O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-9,15H,10H2,1-3H3
Canonical SMILES:	COc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2OC)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
NPO583	Goniothalamus gardneri	Species	Annonaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	2
Others	1

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT71	Cell Line	HEK293	Homo sapiens	FC	=	0.7		19307119
NPT91	Cell Line	KB	Homo sapiens	IC50	=	78800	nM	20362442
NPT639	Cell Line	NCI-H187	Homo sapiens	IC50	=	25100	nM	20362442

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 NPC99854 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	276
0.1-0.2	1145
0.2-0.3	2460
0.3-0.4	6108
0.4-0.5	7193
0.5-0.6	2570
0.6-0.7	4627
0.7-0.8	3657
0.8-0.85	1715
0.85-0.9	832
0.9-0.95	285
0.95-1	21

Similarity Score	Similarity Level	Natural Product ID
0.9847	High Similarity	NPC259685
0.9769	High Similarity	NPC125269
0.9699	High Similarity	NPC11566
0.9627	High Similarity	NPC188243
0.9627	High Similarity	NPC6407
0.9627	High Similarity	NPC110228
0.9621	High Similarity	NPC254741
0.9615	High Similarity	NPC473655
0.9615	High Similarity	NPC101294
0.9556	High Similarity	NPC22467
0.9552	High Similarity	NPC20709
0.9552	High Similarity	NPC225153
0.9552	High Similarity	NPC140890
0.9552	High Similarity	NPC222342
0.9552	High Similarity	NPC329203
0.9552	High Similarity	NPC274784
0.9552	High Similarity	NPC150648
0.9552	High Similarity	NPC310135
0.9552	High Similarity	NPC265871
0.9538	High Similarity	NPC278556
0.9535	High Similarity	NPC228184
0.9485	High Similarity	NPC1089
0.9485	High Similarity	NPC125855
0.9485	High Similarity	NPC182852
0.9485	High Similarity	NPC107572
0.9485	High Similarity	NPC324134
0.9485	High Similarity	NPC306829
0.9485	High Similarity	NPC32739
0.9485	High Similarity	NPC76372
0.9485	High Similarity	NPC161506
0.9485	High Similarity	NPC166482
0.9485	High Similarity	NPC37496
0.9485	High Similarity	NPC166934
0.9485	High Similarity	NPC167624
0.9485	High Similarity	NPC220998
0.9485	High Similarity	NPC76338
0.9485	High Similarity	NPC147145
0.9485	High Similarity	NPC227579
0.9485	High Similarity	NPC78
0.9485	High Similarity	NPC324436
0.9485	High Similarity	NPC194432
0.9485	High Similarity	NPC223500
0.9485	High Similarity	NPC328164
0.9485	High Similarity	NPC10937
0.9485	High Similarity	NPC265040
0.9485	High Similarity	NPC177354
0.9485	High Similarity	NPC228504
0.9485	High Similarity	NPC296917
0.9485	High Similarity	NPC148757
0.9485	High Similarity	NPC66515
0.9485	High Similarity	NPC40833
0.9485	High Similarity	NPC64915
0.9481	High Similarity	NPC129853
0.9481	High Similarity	NPC472409
0.9481	High Similarity	NPC76445
0.9481	High Similarity	NPC284550
0.9474	High Similarity	NPC161196
0.9416	High Similarity	NPC39329
0.9416	High Similarity	NPC107177
0.9416	High Similarity	NPC310130
0.9416	High Similarity	NPC257097
0.9416	High Similarity	NPC68104
0.9416	High Similarity	NPC169591
0.9416	High Similarity	NPC150408
0.9416	High Similarity	NPC125894
0.9416	High Similarity	NPC59522
0.9416	High Similarity	NPC85162
0.9416	High Similarity	NPC164980
0.9416	High Similarity	NPC221432
0.9416	High Similarity	NPC278249
0.9416	High Similarity	NPC149026
0.9416	High Similarity	NPC81697
0.9416	High Similarity	NPC143896
0.9416	High Similarity	NPC75049
0.9416	High Similarity	NPC214166
0.9416	High Similarity	NPC77794
0.9416	High Similarity	NPC91560
0.9416	High Similarity	NPC316816
0.9416	High Similarity	NPC478086
0.9416	High Similarity	NPC185276
0.9416	High Similarity	NPC223812
0.9416	High Similarity	NPC175504
0.9412	High Similarity	NPC52576
0.9412	High Similarity	NPC324386
0.9412	High Similarity	NPC96408
0.9412	High Similarity	NPC279650
0.9412	High Similarity	NPC248372
0.9412	High Similarity	NPC166689
0.9412	High Similarity	NPC258630
0.9412	High Similarity	NPC312391
0.9412	High Similarity	NPC213322
0.9412	High Similarity	NPC17170
0.9412	High Similarity	NPC110038
0.9412	High Similarity	NPC156190
0.9412	High Similarity	NPC4743
0.9403	High Similarity	NPC79943
0.9403	High Similarity	NPC295261
0.9403	High Similarity	NPC107586
0.9403	High Similarity	NPC296490
0.9403	High Similarity	NPC32441
0.9403	High Similarity	NPC287246
0.9403	High Similarity	NPC243083
0.9403	High Similarity	NPC13768
0.9403	High Similarity	NPC12296
0.9394	High Similarity	NPC292998
0.9394	High Similarity	NPC223354
0.9389	High Similarity	NPC284424
0.9348	High Similarity	NPC131568
0.9348	High Similarity	NPC236766
0.9348	High Similarity	NPC473015
0.9348	High Similarity	NPC124780
0.9348	High Similarity	NPC197252
0.9348	High Similarity	NPC473013
0.9348	High Similarity	NPC473014
0.9348	High Similarity	NPC87486
0.9348	High Similarity	NPC209040
0.9348	High Similarity	NPC131579
0.9348	High Similarity	NPC235217
0.9338	High Similarity	NPC171094
0.9333	High Similarity	NPC188947
0.9333	High Similarity	NPC472460
0.9333	High Similarity	NPC329225
0.9333	High Similarity	NPC147686
0.9333	High Similarity	NPC280284
0.9333	High Similarity	NPC99333
0.9333	High Similarity	NPC118813
0.9333	High Similarity	NPC17848
0.9333	High Similarity	NPC124269
0.9328	High Similarity	NPC72452
0.9328	High Similarity	NPC61546
0.9318	High Similarity	NPC182428
0.9308	High Similarity	NPC211120
0.9281	High Similarity	NPC195621
0.9281	High Similarity	NPC472629
0.9281	High Similarity	NPC470132
0.9281	High Similarity	NPC473078
0.9281	High Similarity	NPC142405
0.9281	High Similarity	NPC267375
0.9281	High Similarity	NPC214774
0.9281	High Similarity	NPC20488
0.9281	High Similarity	NPC470131
0.9281	High Similarity	NPC176229
0.9281	High Similarity	NPC54577
0.9281	High Similarity	NPC312973
0.9281	High Similarity	NPC127059
0.9281	High Similarity	NPC285630
0.9281	High Similarity	NPC470134
0.9281	High Similarity	NPC470133
0.9281	High Similarity	NPC109183
0.9281	High Similarity	NPC111786
0.9281	High Similarity	NPC470647
0.9281	High Similarity	NPC246948
0.9281	High Similarity	NPC83357
0.9281	High Similarity	NPC67805
0.9281	High Similarity	NPC475052
0.9281	High Similarity	NPC88964
0.9281	High Similarity	NPC301276
0.927	High Similarity	NPC3188
0.9265	High Similarity	NPC261234
0.9265	High Similarity	NPC136095
0.9259	High Similarity	NPC275055
0.9259	High Similarity	NPC290291
0.9259	High Similarity	NPC188879
0.9259	High Similarity	NPC476480
0.9259	High Similarity	NPC84585
0.9254	High Similarity	NPC46869
0.9231	High Similarity	NPC473907
0.9231	High Similarity	NPC475017
0.9214	High Similarity	NPC473077
0.9214	High Similarity	NPC23728
0.9214	High Similarity	NPC296998
0.9214	High Similarity	NPC300988
0.9214	High Similarity	NPC471285
0.9214	High Similarity	NPC472627
0.9214	High Similarity	NPC10990
0.9214	High Similarity	NPC283234
0.9214	High Similarity	NPC110303
0.9209	High Similarity	NPC470136
0.9209	High Similarity	NPC470890
0.9209	High Similarity	NPC271288
0.9209	High Similarity	NPC319752
0.9209	High Similarity	NPC311144
0.9209	High Similarity	NPC470135
0.9209	High Similarity	NPC39045
0.9203	High Similarity	NPC202981
0.9203	High Similarity	NPC73028
0.9197	High Similarity	NPC241100
0.9197	High Similarity	NPC69769
0.9197	High Similarity	NPC159275
0.9197	High Similarity	NPC150522
0.9191	High Similarity	NPC276905
0.9185	High Similarity	NPC194281
0.9185	High Similarity	NPC234133
0.9185	High Similarity	NPC127447
0.9185	High Similarity	NPC124784
0.9185	High Similarity	NPC231772
0.9185	High Similarity	NPC473887
0.9185	High Similarity	NPC47815
0.9185	High Similarity	NPC240593
0.9185	High Similarity	NPC13408

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC99854 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	280
0.1-0.2	927
0.2-0.3	1280
0.3-0.4	2426
0.4-0.5	2167
0.5-0.6	1293
0.6-0.7	576
0.7-0.8	159
0.8-0.85	29
0.85-0.9	20
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9621	High Similarity	NPD2796	Approved
0.9403	High Similarity	NPD1552	Clinical (unspecified phase)
0.9403	High Similarity	NPD1550	Clinical (unspecified phase)
0.9333	High Similarity	NPD1549	Phase 2
0.8936	High Similarity	NPD4378	Clinical (unspecified phase)
0.8865	High Similarity	NPD6799	Approved
0.8836	High Similarity	NPD2393	Clinical (unspecified phase)
0.8836	High Similarity	NPD7096	Clinical (unspecified phase)
0.8832	High Similarity	NPD1510	Phase 2
0.8828	High Similarity	NPD7411	Suspended
0.8815	High Similarity	NPD1240	Approved
0.8776	High Similarity	NPD8443	Clinical (unspecified phase)
0.8767	High Similarity	NPD1934	Approved
0.8707	High Similarity	NPD7819	Suspended
0.8692	High Similarity	NPD1547	Clinical (unspecified phase)
0.8686	High Similarity	NPD1607	Approved
0.8671	High Similarity	NPD7410	Clinical (unspecified phase)
0.8658	High Similarity	NPD7075	Discontinued
0.8639	High Similarity	NPD6801	Discontinued
0.863	High Similarity	NPD4380	Phase 2
0.863	High Similarity	NPD6599	Discontinued
0.8543	High Similarity	NPD5494	Approved
0.8533	High Similarity	NPD4381	Clinical (unspecified phase)
0.8529	High Similarity	NPD6859	Clinical (unspecified phase)
0.8429	Intermediate Similarity	NPD3748	Approved
0.84	Intermediate Similarity	NPD3817	Phase 2
0.8382	Intermediate Similarity	NPD6832	Phase 2
0.8345	Intermediate Similarity	NPD1511	Approved
0.8333	Intermediate Similarity	NPD2801	Approved
0.8323	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD6166	Phase 2
0.8323	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8322	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8322	Intermediate Similarity	NPD1243	Approved
0.8299	Intermediate Similarity	NPD5403	Approved
0.8299	Intermediate Similarity	NPD920	Approved
0.8288	Intermediate Similarity	NPD5401	Approved
0.8276	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.8247	Intermediate Similarity	NPD6959	Discontinued
0.8231	Intermediate Similarity	NPD1512	Approved
0.8224	Intermediate Similarity	NPD3882	Suspended
0.8205	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8165	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8163	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.8138	Intermediate Similarity	NPD3750	Approved
0.8113	Intermediate Similarity	NPD7074	Phase 3
0.8112	Intermediate Similarity	NPD1551	Phase 2
0.8105	Intermediate Similarity	NPD7768	Phase 2
0.8069	Intermediate Similarity	NPD2654	Approved
0.8052	Intermediate Similarity	NPD3749	Approved
0.805	Intermediate Similarity	NPD7054	Approved
0.8	Intermediate Similarity	NPD7472	Approved
0.8	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD3818	Discontinued
0.7987	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7958	Intermediate Similarity	NPD1933	Approved
0.795	Intermediate Similarity	NPD6797	Phase 2
0.7945	Intermediate Similarity	NPD2800	Approved
0.7941	Intermediate Similarity	NPD3972	Approved
0.7922	Intermediate Similarity	NPD5402	Approved
0.7917	Intermediate Similarity	NPD2799	Discontinued
0.7917	Intermediate Similarity	NPD7033	Discontinued
0.7911	Intermediate Similarity	NPD3926	Phase 2
0.7902	Intermediate Similarity	NPD6651	Approved
0.7901	Intermediate Similarity	NPD7251	Discontinued
0.7899	Intermediate Similarity	NPD3266	Approved
0.7899	Intermediate Similarity	NPD3267	Approved
0.7891	Intermediate Similarity	NPD4628	Phase 3
0.7885	Intermediate Similarity	NPD919	Approved
0.7863	Intermediate Similarity	NPD1241	Discontinued
0.7857	Intermediate Similarity	NPD4908	Phase 1
0.7853	Intermediate Similarity	NPD7808	Phase 3
0.7842	Intermediate Similarity	NPD2798	Approved
0.7832	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7815	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7808	Intermediate Similarity	NPD2344	Approved
0.7791	Intermediate Similarity	NPD6559	Discontinued
0.7785	Intermediate Similarity	NPD1247	Approved
0.777	Intermediate Similarity	NPD1203	Approved
0.777	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7746	Intermediate Similarity	NPD2313	Discontinued
0.7746	Intermediate Similarity	NPD1296	Phase 2
0.7746	Intermediate Similarity	NPD3268	Approved
0.7746	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD2935	Discontinued
0.774	Intermediate Similarity	NPD6099	Approved
0.774	Intermediate Similarity	NPD6100	Approved
0.7737	Intermediate Similarity	NPD1610	Phase 2
0.773	Intermediate Similarity	NPD5953	Discontinued
0.7716	Intermediate Similarity	NPD5844	Phase 1
0.7716	Intermediate Similarity	NPD7286	Phase 2
0.7714	Intermediate Similarity	NPD1019	Discontinued
0.7704	Intermediate Similarity	NPD1548	Phase 1
0.7682	Intermediate Similarity	NPD2534	Approved
0.7682	Intermediate Similarity	NPD2532	Approved
0.7682	Intermediate Similarity	NPD2533	Approved
0.7681	Intermediate Similarity	NPD9717	Approved
0.7643	Intermediate Similarity	NPD2797	Approved
0.764	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7639	Intermediate Similarity	NPD3142	Approved
0.7639	Intermediate Similarity	NPD3140	Approved
0.7639	Intermediate Similarity	NPD4307	Phase 2
0.7625	Intermediate Similarity	NPD6232	Discontinued
0.7622	Intermediate Similarity	NPD6798	Discontinued
0.7613	Intermediate Similarity	NPD5889	Approved
0.7613	Intermediate Similarity	NPD5890	Approved
0.7613	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD2309	Approved
0.76	Intermediate Similarity	NPD3887	Approved
0.7593	Intermediate Similarity	NPD7473	Discontinued
0.7591	Intermediate Similarity	NPD17	Approved
0.7586	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD5124	Phase 1
0.7568	Intermediate Similarity	NPD2346	Discontinued
0.7566	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7517	Intermediate Similarity	NPD943	Approved
0.7515	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4360	Phase 2
0.75	Intermediate Similarity	NPD4363	Phase 3
0.7484	Intermediate Similarity	NPD3226	Approved
0.7482	Intermediate Similarity	NPD422	Phase 1
0.747	Intermediate Similarity	NPD6104	Discontinued
0.7452	Intermediate Similarity	NPD6280	Approved
0.7452	Intermediate Similarity	NPD6279	Approved
0.7451	Intermediate Similarity	NPD4661	Approved
0.7451	Intermediate Similarity	NPD4662	Approved
0.745	Intermediate Similarity	NPD1471	Phase 3
0.7447	Intermediate Similarity	NPD1876	Approved
0.7447	Intermediate Similarity	NPD3225	Approved
0.7439	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD6585	Discontinued
0.7432	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD4308	Phase 3
0.7429	Intermediate Similarity	NPD1608	Approved
0.7423	Intermediate Similarity	NPD2403	Approved
0.7417	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD6808	Phase 2
0.7397	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7397	Intermediate Similarity	NPD1613	Approved
0.7388	Intermediate Similarity	NPD5535	Approved
0.7361	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD4288	Approved
0.7351	Intermediate Similarity	NPD1652	Phase 2
0.7347	Intermediate Similarity	NPD6355	Discontinued
0.7342	Intermediate Similarity	NPD6844	Discontinued
0.7333	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD2353	Approved
0.7329	Intermediate Similarity	NPD6233	Phase 2
0.7319	Intermediate Similarity	NPD9545	Approved
0.7314	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD5019	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD3787	Discontinued
0.7296	Intermediate Similarity	NPD1465	Phase 2
0.7273	Intermediate Similarity	NPD7390	Discontinued
0.7261	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7257	Intermediate Similarity	NPD4361	Phase 2
0.7257	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD3295	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD1729	Discontinued
0.7241	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD7199	Phase 2
0.723	Intermediate Similarity	NPD4622	Approved
0.723	Intermediate Similarity	NPD4618	Approved
0.7229	Intermediate Similarity	NPD3751	Discontinued
0.7195	Intermediate Similarity	NPD5710	Approved
0.7195	Intermediate Similarity	NPD5711	Approved
0.7195	Intermediate Similarity	NPD7229	Phase 3
0.7194	Intermediate Similarity	NPD1894	Discontinued
0.7192	Intermediate Similarity	NPD4625	Phase 3
0.7174	Intermediate Similarity	NPD9493	Approved
0.7172	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD2861	Phase 2
0.7171	Intermediate Similarity	NPD2424	Discontinued
0.7161	Intermediate Similarity	NPD7212	Phase 2
0.7161	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD7213	Phase 3
0.7152	Intermediate Similarity	NPD5242	Approved
0.7152	Intermediate Similarity	NPD7458	Discontinued
0.7152	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD2354	Approved
0.7143	Intermediate Similarity	NPD5353	Approved
0.7143	Intermediate Similarity	NPD411	Approved
0.7143	Intermediate Similarity	NPD1651	Approved
0.7134	Intermediate Similarity	NPD5586	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD4749	Approved
0.7133	Intermediate Similarity	NPD5688	Approved
0.7133	Intermediate Similarity	NPD5689	Approved
0.7125	Intermediate Similarity	NPD7577	Discontinued
0.7114	Intermediate Similarity	NPD230	Phase 1
0.7114	Intermediate Similarity	NPD447	Suspended
0.7105	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD4062	Phase 3
0.7086	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD8455	Phase 2
0.7078	Intermediate Similarity	NPD7466	Approved
0.7075	Intermediate Similarity	NPD3027	Phase 3

Structure

CID99854 OpenBabel06191715442D 23 25 0 0 1 0 0 0 0 0999 V2000 -5.1962 -1.0000 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 3.5000 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 -2.5981 0.5000 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 -3.4641 0.0000 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 1.7321 0.0000 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 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 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 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 11 2 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5003667
ChEMBL	CHEMBL483550
ZINC

Physicochemical Properties

Molecular Weight:	314.12
ALogP:	-0.5889
MLogP:	2.89
XLogP:	2.454
# Rotatable Bonds:	7
Polar Surface Area:	53.99
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	23

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