NPASS Natural Product

Natural Product: NPC203080

Natural Product ID:	NPC203080
Common Name:	Gliricidol
IUPAC Name:	(6aR,12aR)-9,12a-dihydroxy-3-methoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one
Synonyms:	Gliricidol
Molecular Formula:	C17H14O6
Standard InCHIKey:	CLKLDTHVJNABQP-NVXWUHKLSA-N
Standard InCHI:	InChI=1S/C17H14O6/c1-21-10-3-5-12-14(7-10)22-8-15-17(12,20)16(19)11-4-2-9(18)6-13(11)23-15/h2-7,15,18,20H,8H2,1H3/t15-,17-/m1/s1
Canonical SMILES:	COc1ccc2c(c1)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)cc(cc2)O
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
NPO14052	Gliricidia sepium	Species	Fabaceae	Eukaryota	bark			PMID[9917318]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT176	Organism	Artemia salina	Artemia salina	LC50	=	50.7	ug/ml	11170665

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 NPC203080 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	297
0.1-0.2	1125
0.2-0.3	2278
0.3-0.4	5409
0.4-0.5	7181
0.5-0.6	3275
0.6-0.7	3670
0.7-0.8	4030
0.8-0.85	1749
0.85-0.9	1642
0.9-0.95	227
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.9795	High Similarity	NPC267117
0.9728	High Similarity	NPC471229
0.9726	High Similarity	NPC277032
0.9533	High Similarity	NPC476169
0.953	High Similarity	NPC210597
0.9521	High Similarity	NPC229190
0.9477	High Similarity	NPC173137
0.947	High Similarity	NPC146636
0.9467	High Similarity	NPC100134
0.9467	High Similarity	NPC209760
0.9456	High Similarity	NPC176869
0.9456	High Similarity	NPC3779
0.9456	High Similarity	NPC211466
0.9456	High Similarity	NPC476182
0.9456	High Similarity	NPC472918
0.9456	High Similarity	NPC44721
0.9456	High Similarity	NPC40086
0.9456	High Similarity	NPC122828
0.9419	High Similarity	NPC234052
0.9404	High Similarity	NPC477958
0.9404	High Similarity	NPC471116
0.9404	High Similarity	NPC259710
0.9404	High Similarity	NPC217706
0.9404	High Similarity	NPC48579
0.9404	High Similarity	NPC304207
0.9404	High Similarity	NPC207809
0.94	High Similarity	NPC35567
0.94	High Similarity	NPC475790
0.94	High Similarity	NPC171651
0.94	High Similarity	NPC243171
0.9388	High Similarity	NPC148011
0.9388	High Similarity	NPC1940
0.9346	High Similarity	NPC55738
0.9338	High Similarity	NPC236756
0.9338	High Similarity	NPC223701
0.9338	High Similarity	NPC180301
0.9338	High Similarity	NPC311579
0.9338	High Similarity	NPC248793
0.9338	High Similarity	NPC293286
0.9338	High Similarity	NPC7989
0.9338	High Similarity	NPC469405
0.9338	High Similarity	NPC472583
0.9333	High Similarity	NPC254412
0.9333	High Similarity	NPC319910
0.9333	High Similarity	NPC262038
0.9333	High Similarity	NPC278476
0.9333	High Similarity	NPC474021
0.9333	High Similarity	NPC472422
0.9333	High Similarity	NPC471676
0.9333	High Similarity	NPC472420
0.9333	High Similarity	NPC474023
0.9333	High Similarity	NPC263384
0.9333	High Similarity	NPC262039
0.9333	High Similarity	NPC244577
0.932	High Similarity	NPC306607
0.932	High Similarity	NPC279417
0.932	High Similarity	NPC184649
0.932	High Similarity	NPC208176
0.932	High Similarity	NPC4152
0.932	High Similarity	NPC303185
0.932	High Similarity	NPC62290
0.932	High Similarity	NPC142731
0.932	High Similarity	NPC326506
0.932	High Similarity	NPC49130
0.9295	High Similarity	NPC62261
0.9295	High Similarity	NPC224280
0.9286	High Similarity	NPC471976
0.9276	High Similarity	NPC304745
0.9276	High Similarity	NPC111341
0.9272	High Similarity	NPC473996
0.9272	High Similarity	NPC217149
0.9272	High Similarity	NPC216035
0.9272	High Similarity	NPC138288
0.9267	High Similarity	NPC105136
0.9262	High Similarity	NPC218569
0.9257	High Similarity	NPC299011
0.9252	High Similarity	NPC113770
0.9236	High Similarity	NPC477517
0.9226	High Similarity	NPC3629
0.9216	High Similarity	NPC215917
0.9216	High Similarity	NPC474638
0.9216	High Similarity	NPC20530
0.9216	High Similarity	NPC10754
0.9211	High Similarity	NPC244250
0.9211	High Similarity	NPC141212
0.9211	High Similarity	NPC20907
0.9211	High Similarity	NPC268193
0.9205	High Similarity	NPC472636
0.9205	High Similarity	NPC472580
0.9205	High Similarity	NPC471677
0.92	High Similarity	NPC473016
0.92	High Similarity	NPC477941
0.9195	High Similarity	NPC21835
0.9189	High Similarity	NPC311144
0.9184	High Similarity	NPC202981
0.9161	High Similarity	NPC470183
0.9156	High Similarity	NPC52530
0.9156	High Similarity	NPC67876
0.915	High Similarity	NPC470681
0.915	High Similarity	NPC477530
0.9145	High Similarity	NPC327269
0.9145	High Similarity	NPC244583
0.9145	High Similarity	NPC161881
0.9145	High Similarity	NPC31627
0.9145	High Similarity	NPC476238
0.9145	High Similarity	NPC56232
0.9145	High Similarity	NPC10807
0.9145	High Similarity	NPC477957
0.9145	High Similarity	NPC150123
0.9139	High Similarity	NPC61258
0.9139	High Similarity	NPC29777
0.9139	High Similarity	NPC471115
0.9139	High Similarity	NPC472421
0.9133	High Similarity	NPC39195
0.9133	High Similarity	NPC296869
0.9119	High Similarity	NPC152477
0.9116	High Similarity	NPC150023
0.911	High Similarity	NPC274784
0.911	High Similarity	NPC20709
0.911	High Similarity	NPC150648
0.911	High Similarity	NPC222342
0.911	High Similarity	NPC310135
0.911	High Similarity	NPC265871
0.911	High Similarity	NPC329203
0.911	High Similarity	NPC225153
0.9108	High Similarity	NPC63438
0.9108	High Similarity	NPC472581
0.9103	High Similarity	NPC134783
0.9103	High Similarity	NPC308992
0.9097	High Similarity	NPC152904
0.9091	High Similarity	NPC13858
0.9091	High Similarity	NPC471500
0.9091	High Similarity	NPC78492
0.9091	High Similarity	NPC320825
0.9091	High Similarity	NPC326037
0.9091	High Similarity	NPC208152
0.9085	High Similarity	NPC325028
0.9085	High Similarity	NPC27532
0.9085	High Similarity	NPC326592
0.9085	High Similarity	NPC109594
0.9085	High Similarity	NPC246328
0.9085	High Similarity	NPC256346
0.9085	High Similarity	NPC112701
0.9085	High Similarity	NPC88983
0.9079	High Similarity	NPC477897
0.9079	High Similarity	NPC328740
0.9079	High Similarity	NPC474744
0.9079	High Similarity	NPC209846
0.9079	High Similarity	NPC474772
0.9079	High Similarity	NPC472423
0.9079	High Similarity	NPC471675
0.9079	High Similarity	NPC295650
0.9079	High Similarity	NPC289774
0.9073	High Similarity	NPC472628
0.9073	High Similarity	NPC89442
0.9067	High Similarity	NPC296998
0.9067	High Similarity	NPC472627
0.9067	High Similarity	NPC110303
0.9067	High Similarity	NPC473077
0.9067	High Similarity	NPC308200
0.9067	High Similarity	NPC23728
0.906	High Similarity	NPC209040
0.9057	High Similarity	NPC476459
0.9057	High Similarity	NPC8965
0.9054	High Similarity	NPC73028
0.9048	High Similarity	NPC110228
0.9048	High Similarity	NPC6407
0.9048	High Similarity	NPC281207
0.9048	High Similarity	NPC269652
0.9048	High Similarity	NPC188243
0.9045	High Similarity	NPC474033
0.9045	High Similarity	NPC474034
0.9045	High Similarity	NPC259834
0.9041	High Similarity	NPC147686
0.9041	High Similarity	NPC188947
0.9041	High Similarity	NPC329225
0.9041	High Similarity	NPC472460
0.9041	High Similarity	NPC99333
0.9041	High Similarity	NPC280284
0.9038	High Similarity	NPC271479
0.9038	High Similarity	NPC153342
0.9038	High Similarity	NPC263449
0.9032	High Similarity	NPC210084
0.9032	High Similarity	NPC471209
0.9032	High Similarity	NPC471479
0.9032	High Similarity	NPC6985
0.9032	High Similarity	NPC99597
0.9032	High Similarity	NPC299520
0.9032	High Similarity	NPC471515
0.9032	High Similarity	NPC129684
0.9026	High Similarity	NPC31018
0.9026	High Similarity	NPC255807
0.902	High Similarity	NPC302950
0.902	High Similarity	NPC285623
0.902	High Similarity	NPC9743
0.902	High Similarity	NPC236637
0.902	High Similarity	NPC240476
0.902	High Similarity	NPC61506
0.902	High Similarity	NPC36835
0.902	High Similarity	NPC260491

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC203080 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	308
0.1-0.2	849
0.2-0.3	1524
0.3-0.4	2512
0.4-0.5	2065
0.5-0.6	1173
0.6-0.7	494
0.7-0.8	181
0.8-0.85	28
0.85-0.9	23
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9041	High Similarity	NPD1549	Phase 2
0.9032	High Similarity	NPD7075	Discontinued
0.902	High Similarity	NPD1934	Approved
0.9013	High Similarity	NPD4380	Phase 2
0.8973	High Similarity	NPD1552	Clinical (unspecified phase)
0.8973	High Similarity	NPD1550	Clinical (unspecified phase)
0.8961	High Similarity	NPD7096	Clinical (unspecified phase)
0.8933	High Similarity	NPD4378	Clinical (unspecified phase)
0.8931	High Similarity	NPD6167	Clinical (unspecified phase)
0.8931	High Similarity	NPD6168	Clinical (unspecified phase)
0.8931	High Similarity	NPD6166	Phase 2
0.891	High Similarity	NPD4381	Clinical (unspecified phase)
0.8839	High Similarity	NPD2393	Clinical (unspecified phase)
0.8765	High Similarity	NPD7804	Clinical (unspecified phase)
0.8742	High Similarity	NPD6799	Approved
0.8726	High Similarity	NPD3882	Suspended
0.8707	High Similarity	NPD1510	Phase 2
0.8662	High Similarity	NPD8443	Clinical (unspecified phase)
0.8654	High Similarity	NPD6801	Discontinued
0.8649	High Similarity	NPD2796	Approved
0.8645	High Similarity	NPD6599	Discontinued
0.8627	High Similarity	NPD1512	Approved
0.8599	High Similarity	NPD2801	Approved
0.8562	High Similarity	NPD7410	Clinical (unspecified phase)
0.8562	High Similarity	NPD1240	Approved
0.8562	High Similarity	NPD5494	Approved
0.8545	High Similarity	NPD6797	Phase 2
0.8497	Intermediate Similarity	NPD1511	Approved
0.8494	Intermediate Similarity	NPD7251	Discontinued
0.8491	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8485	Intermediate Similarity	NPD7074	Phase 3
0.8471	Intermediate Similarity	NPD7411	Suspended
0.8452	Intermediate Similarity	NPD5403	Approved
0.8446	Intermediate Similarity	NPD1607	Approved
0.8443	Intermediate Similarity	NPD7808	Phase 3
0.8442	Intermediate Similarity	NPD5401	Approved
0.8438	Intermediate Similarity	NPD3749	Approved
0.8428	Intermediate Similarity	NPD3817	Phase 2
0.8428	Intermediate Similarity	NPD5402	Approved
0.8424	Intermediate Similarity	NPD7054	Approved
0.8395	Intermediate Similarity	NPD6959	Discontinued
0.8373	Intermediate Similarity	NPD7472	Approved
0.8365	Intermediate Similarity	NPD7819	Suspended
0.8364	Intermediate Similarity	NPD3818	Discontinued
0.8333	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8301	Intermediate Similarity	NPD3750	Approved
0.8242	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8148	Intermediate Similarity	NPD7768	Phase 2
0.8144	Intermediate Similarity	NPD3751	Discontinued
0.8137	Intermediate Similarity	NPD1465	Phase 2
0.8117	Intermediate Similarity	NPD2800	Approved
0.8065	Intermediate Similarity	NPD4628	Phase 3
0.8059	Intermediate Similarity	NPD6559	Discontinued
0.8039	Intermediate Similarity	NPD1551	Phase 2
0.7988	Intermediate Similarity	NPD5844	Phase 1
0.7987	Intermediate Similarity	NPD2344	Approved
0.7974	Intermediate Similarity	NPD3748	Approved
0.7955	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7935	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7904	Intermediate Similarity	NPD3787	Discontinued
0.7904	Intermediate Similarity	NPD6232	Discontinued
0.7885	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7875	Intermediate Similarity	NPD920	Approved
0.787	Intermediate Similarity	NPD7473	Discontinued
0.7857	Intermediate Similarity	NPD3926	Phase 2
0.7844	Intermediate Similarity	NPD1247	Approved
0.7834	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD943	Approved
0.7815	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7808	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.78	Intermediate Similarity	NPD4908	Phase 1
0.7785	Intermediate Similarity	NPD2309	Approved
0.775	Intermediate Similarity	NPD2534	Approved
0.775	Intermediate Similarity	NPD2532	Approved
0.775	Intermediate Similarity	NPD2533	Approved
0.775	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD2799	Discontinued
0.7725	Intermediate Similarity	NPD919	Approved
0.7712	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD1613	Approved
0.7697	Intermediate Similarity	NPD2313	Discontinued
0.7697	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD6099	Approved
0.7692	Intermediate Similarity	NPD2935	Discontinued
0.7692	Intermediate Similarity	NPD6100	Approved
0.7688	Intermediate Similarity	NPD5953	Discontinued
0.7687	Intermediate Similarity	NPD1610	Phase 2
0.768	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7674	Intermediate Similarity	NPD7286	Phase 2
0.7669	Intermediate Similarity	NPD3226	Approved
0.7658	Intermediate Similarity	NPD1243	Approved
0.7657	Intermediate Similarity	NPD8313	Approved
0.7657	Intermediate Similarity	NPD8312	Approved
0.765	Intermediate Similarity	NPD6776	Approved
0.765	Intermediate Similarity	NPD6777	Approved
0.765	Intermediate Similarity	NPD6781	Approved
0.765	Intermediate Similarity	NPD6778	Approved
0.765	Intermediate Similarity	NPD6780	Approved
0.765	Intermediate Similarity	NPD6779	Approved
0.765	Intermediate Similarity	NPD6782	Approved
0.7643	Intermediate Similarity	NPD2346	Discontinued
0.7628	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7628	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7627	Intermediate Similarity	NPD8434	Phase 2
0.7625	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD1203	Approved
0.76	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD6798	Discontinued
0.7571	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD4363	Phase 3
0.7569	Intermediate Similarity	NPD4360	Phase 2
0.7566	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD230	Phase 1
0.7548	Intermediate Similarity	NPD6355	Discontinued
0.7528	Intermediate Similarity	NPD8150	Discontinued
0.7527	Intermediate Similarity	NPD7696	Phase 3
0.7527	Intermediate Similarity	NPD7697	Approved
0.7527	Intermediate Similarity	NPD7698	Approved
0.7527	Intermediate Similarity	NPD7435	Discontinued
0.7516	Intermediate Similarity	NPD7033	Discontinued
0.75	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6651	Approved
0.75	Intermediate Similarity	NPD2403	Approved
0.75	Intermediate Similarity	NPD7584	Approved
0.746	Intermediate Similarity	NPD7701	Phase 2
0.7453	Intermediate Similarity	NPD2354	Approved
0.7453	Intermediate Similarity	NPD6190	Approved
0.7451	Intermediate Similarity	NPD6832	Phase 2
0.7444	Intermediate Similarity	NPD4287	Approved
0.7436	Intermediate Similarity	NPD1933	Approved
0.7436	Intermediate Similarity	NPD447	Suspended
0.7434	Intermediate Similarity	NPD2798	Approved
0.7423	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD6233	Phase 2
0.7415	Intermediate Similarity	NPD1548	Phase 1
0.7405	Intermediate Similarity	NPD4308	Phase 3
0.74	Intermediate Similarity	NPD9717	Approved
0.7399	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD7870	Phase 2
0.7394	Intermediate Similarity	NPD7871	Phase 2
0.7381	Intermediate Similarity	NPD8455	Phase 2
0.7377	Intermediate Similarity	NPD6534	Approved
0.7377	Intermediate Similarity	NPD6535	Approved
0.7375	Intermediate Similarity	NPD2424	Discontinued
0.7366	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7362	Intermediate Similarity	NPD7390	Discontinued
0.7355	Intermediate Similarity	NPD3268	Approved
0.7355	Intermediate Similarity	NPD3764	Approved
0.7351	Intermediate Similarity	NPD7700	Phase 2
0.7351	Intermediate Similarity	NPD7699	Phase 2
0.7349	Intermediate Similarity	NPD7458	Discontinued
0.7348	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD3887	Approved
0.7341	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD4288	Approved
0.7333	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.733	Intermediate Similarity	NPD8151	Discontinued
0.7325	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD5124	Phase 1
0.7325	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD6844	Discontinued
0.7312	Intermediate Similarity	NPD1471	Phase 3
0.7292	Intermediate Similarity	NPD7874	Approved
0.7292	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD3027	Phase 3
0.7283	Intermediate Similarity	NPD5710	Approved
0.7283	Intermediate Similarity	NPD5711	Approved
0.7255	Intermediate Similarity	NPD2797	Approved
0.7254	Intermediate Similarity	NPD7783	Phase 2
0.7254	Intermediate Similarity	NPD7801	Approved
0.7254	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7247	Intermediate Similarity	NPD7685	Pre-registration
0.7246	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD2296	Approved
0.7225	Intermediate Similarity	NPD7199	Phase 2
0.7222	Intermediate Similarity	NPD1652	Phase 2
0.7219	Intermediate Similarity	NPD422	Phase 1
0.7216	Intermediate Similarity	NPD7228	Approved
0.7212	Intermediate Similarity	NPD4662	Approved
0.7212	Intermediate Similarity	NPD4661	Approved
0.7211	Intermediate Similarity	NPD8320	Phase 1
0.7211	Intermediate Similarity	NPD8319	Approved
0.7209	Intermediate Similarity	NPD6234	Discontinued
0.7205	Intermediate Similarity	NPD2353	Approved
0.7205	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD4575	Clinical (unspecified phase)
0.7196	Intermediate Similarity	NPD6823	Phase 2
0.7191	Intermediate Similarity	NPD3823	Discontinued
0.719	Intermediate Similarity	NPD3225	Approved
0.7181	Intermediate Similarity	NPD9545	Approved
0.7179	Intermediate Similarity	NPD4625	Phase 3
0.7176	Intermediate Similarity	NPD5760	Phase 2
0.7176	Intermediate Similarity	NPD5761	Phase 2
0.7171	Intermediate Similarity	NPD3972	Approved
0.7171	Intermediate Similarity	NPD1608	Approved
0.7169	Intermediate Similarity	NPD5049	Phase 3

Structure

NPC203080 OpenBabel07101719132D 23 26 0 0 1 0 0 0 0 0999 V2000 3.4641 -3.0000 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 1.7321 -2.0000 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 0.8660 -1.5000 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 2.5981 -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 -3.4641 1.0000 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 -0.5000 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 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 2 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 0.0000 0.0000 0.0000 C 0 0 1 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 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 9 18 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 23 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 6 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	10757612
ChEMBL	CHEMBL453008
ZINC

Physicochemical Properties

Molecular Weight:	314.08
ALogP:	-1.8681
MLogP:	2.67
XLogP:	1.077
# Rotatable Bonds:	4
Polar Surface Area:	85.22
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	23

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