NPASS Natural Product

Natural Product: NPC289690

Natural Product ID:	NPC289690
Common Name:	Clinopodic Acid B
IUPAC Name:	(2R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
Synonyms:
Molecular Formula:	C19H18O8
Standard InCHIKey:	NFSDQICEPLDULQ-BBOMDTFKSA-N
Standard InCHI:	InChI=1S/C19H18O8/c1-26-16-9-12(3-6-14(16)21)10-17(19(24)25)27-18(23)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-22H,10H2,1H3,(H,24,25)/b7-4+/t17-/m1/s1
Canonical SMILES:	COc1cc(ccc1O)C[C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)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
NPO13475.1	Clinopodium chinense	Under-species	NA	NA				PMID[19711986]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT40	Individual Protein	72 kDa type IV collagenase	Rattus norvegicus	IC50	>	100000	nM	19114678

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 NPC289690 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	218
0.1-0.2	927
0.2-0.3	2101
0.3-0.4	4835
0.4-0.5	7722
0.5-0.6	3027
0.6-0.7	4749
0.7-0.8	6192
0.8-0.85	889
0.85-0.9	193
0.9-0.95	32
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC288452
0.9562	High Similarity	NPC160378
0.9545	High Similarity	NPC168799
0.9545	High Similarity	NPC155209
0.947	High Similarity	NPC18074
0.947	High Similarity	NPC25581
0.947	High Similarity	NPC61
0.947	High Similarity	NPC5419
0.9394	High Similarity	NPC198388
0.9357	High Similarity	NPC283081
0.9357	High Similarity	NPC221383
0.9357	High Similarity	NPC299090
0.9357	High Similarity	NPC143892
0.9338	High Similarity	NPC284409
0.9231	High Similarity	NPC300329
0.9214	High Similarity	NPC53884
0.9214	High Similarity	NPC258671
0.9185	High Similarity	NPC135127
0.9167	High Similarity	NPC246566
0.9167	High Similarity	NPC95498
0.9161	High Similarity	NPC259576
0.9161	High Similarity	NPC221091
0.9155	High Similarity	NPC98009
0.9149	High Similarity	NPC98356
0.9143	High Similarity	NPC304956
0.9111	High Similarity	NPC475468
0.9103	High Similarity	NPC44730
0.9051	High Similarity	NPC90431
0.9044	High Similarity	NPC106406
0.9023	High Similarity	NPC110313
0.9021	High Similarity	NPC472969
0.9015	High Similarity	NPC213552
0.9015	High Similarity	NPC120225
0.9	High Similarity	NPC253722
0.9	High Similarity	NPC31751
0.9	High Similarity	NPC253481
0.8993	High Similarity	NPC322021
0.8955	High Similarity	NPC83062
0.8955	High Similarity	NPC241354
0.8947	High Similarity	NPC123722
0.8947	High Similarity	NPC276466
0.8947	High Similarity	NPC5018
0.8947	High Similarity	NPC151167
0.8947	High Similarity	NPC123228
0.8939	High Similarity	NPC280767
0.8939	High Similarity	NPC289459
0.8929	High Similarity	NPC38473
0.8919	High Similarity	NPC473275
0.8919	High Similarity	NPC470896
0.8912	High Similarity	NPC477299
0.8905	High Similarity	NPC471110
0.8904	High Similarity	NPC163883
0.8904	High Similarity	NPC93498
0.8889	High Similarity	NPC172673
0.8889	High Similarity	NPC1580
0.8873	High Similarity	NPC473090
0.8872	High Similarity	NPC90128
0.8872	High Similarity	NPC179777
0.8872	High Similarity	NPC303680
0.8872	High Similarity	NPC84076
0.8864	High Similarity	NPC246704
0.8857	High Similarity	NPC179505
0.8857	High Similarity	NPC156709
0.8849	High Similarity	NPC126206
0.8844	High Similarity	NPC146277
0.8844	High Similarity	NPC19380
0.8836	High Similarity	NPC243891
0.8832	High Similarity	NPC307006
0.8832	High Similarity	NPC129889
0.8828	High Similarity	NPC98809
0.8828	High Similarity	NPC476394
0.8824	High Similarity	NPC318799
0.8815	High Similarity	NPC304622
0.8794	High Similarity	NPC477279
0.8794	High Similarity	NPC326065
0.8794	High Similarity	NPC100675
0.8777	High Similarity	NPC471665
0.8777	High Similarity	NPC471664
0.8776	High Similarity	NPC476434
0.8776	High Similarity	NPC267091
0.8776	High Similarity	NPC75695
0.8768	High Similarity	NPC4982
0.8768	High Similarity	NPC176814
0.8768	High Similarity	NPC5310
0.8768	High Similarity	NPC300776
0.8768	High Similarity	NPC68779
0.8759	High Similarity	NPC471076
0.8759	High Similarity	NPC239302
0.8759	High Similarity	NPC192568
0.8742	High Similarity	NPC44507
0.8741	High Similarity	NPC469615
0.8733	High Similarity	NPC223335
0.8733	High Similarity	NPC40920
0.8732	High Similarity	NPC477278
0.8732	High Similarity	NPC140502
0.8732	High Similarity	NPC67467
0.8732	High Similarity	NPC477277
0.8725	High Similarity	NPC145425
0.8723	High Similarity	NPC205751
0.8723	High Similarity	NPC476819
0.8723	High Similarity	NPC476820
0.8723	High Similarity	NPC303683
0.8723	High Similarity	NPC474875
0.8723	High Similarity	NPC295492
0.8723	High Similarity	NPC26241
0.8723	High Similarity	NPC474784
0.8723	High Similarity	NPC147379
0.8723	High Similarity	NPC274891
0.8722	High Similarity	NPC60517
0.8722	High Similarity	NPC146886
0.8722	High Similarity	NPC20443
0.8714	High Similarity	NPC279676
0.8714	High Similarity	NPC281780
0.8714	High Similarity	NPC67349
0.8705	High Similarity	NPC113295
0.8699	High Similarity	NPC478242
0.869	High Similarity	NPC229264
0.8681	High Similarity	NPC223185
0.8681	High Similarity	NPC469683
0.8675	High Similarity	NPC469654
0.8671	High Similarity	NPC258469
0.8671	High Similarity	NPC319628
0.8671	High Similarity	NPC472016
0.8671	High Similarity	NPC43158
0.8671	High Similarity	NPC277315
0.8671	High Similarity	NPC273657
0.8671	High Similarity	NPC470811
0.8671	High Similarity	NPC284948
0.8671	High Similarity	NPC106920
0.8671	High Similarity	NPC37331
0.8671	High Similarity	NPC477697
0.8671	High Similarity	NPC220664
0.8671	High Similarity	NPC303090
0.8671	High Similarity	NPC192831
0.8671	High Similarity	NPC477696
0.8667	High Similarity	NPC281020
0.8658	High Similarity	NPC469888
0.8657	High Similarity	NPC53305
0.8657	High Similarity	NPC257589
0.8652	High Similarity	NPC37250
0.8652	High Similarity	NPC152942
0.8652	High Similarity	NPC278068
0.8652	High Similarity	NPC219428
0.8652	High Similarity	NPC302857
0.8652	High Similarity	NPC142703
0.8647	High Similarity	NPC257976
0.8647	High Similarity	NPC164778
0.8647	High Similarity	NPC4181
0.8647	High Similarity	NPC242372
0.8643	High Similarity	NPC471988
0.8639	High Similarity	NPC32197
0.8639	High Similarity	NPC473091
0.8636	High Similarity	NPC194416
0.8636	High Similarity	NPC147654
0.8636	High Similarity	NPC177291
0.8636	High Similarity	NPC472271
0.8633	High Similarity	NPC237594
0.8633	High Similarity	NPC249791
0.8633	High Similarity	NPC476387
0.8633	High Similarity	NPC119060
0.8633	High Similarity	NPC67247
0.8621	High Similarity	NPC9370
0.8621	High Similarity	NPC287495
0.8618	High Similarity	NPC301089
0.8613	High Similarity	NPC275724
0.8613	High Similarity	NPC65935
0.8613	High Similarity	NPC137427
0.8613	High Similarity	NPC244246
0.8613	High Similarity	NPC123196
0.8613	High Similarity	NPC319282
0.8613	High Similarity	NPC311419
0.8613	High Similarity	NPC215941
0.8603	High Similarity	NPC226661
0.8601	High Similarity	NPC224389
0.8601	High Similarity	NPC477335
0.8601	High Similarity	NPC13818
0.8601	High Similarity	NPC297517
0.8601	High Similarity	NPC35702
0.8601	High Similarity	NPC206095
0.8601	High Similarity	NPC471027
0.86	High Similarity	NPC38699
0.8593	High Similarity	NPC276014
0.8593	High Similarity	NPC92207
0.8593	High Similarity	NPC127937
0.8582	High Similarity	NPC273686
0.8582	High Similarity	NPC312404
0.8581	High Similarity	NPC32079
0.8571	High Similarity	NPC134047
0.8571	High Similarity	NPC223006
0.8571	High Similarity	NPC272750
0.8571	High Similarity	NPC114298
0.8571	High Similarity	NPC173729
0.8571	High Similarity	NPC139519
0.8571	High Similarity	NPC111785
0.8561	High Similarity	NPC159418
0.8561	High Similarity	NPC470848
0.8561	High Similarity	NPC470849
0.8561	High Similarity	NPC204466
0.8561	High Similarity	NPC283823
0.8552	High Similarity	NPC274960

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC289690 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	229
0.1-0.2	773
0.2-0.3	1506
0.3-0.4	2344
0.4-0.5	2121
0.5-0.6	1205
0.6-0.7	762
0.7-0.8	206
0.8-0.85	13
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8671	High Similarity	NPD6190	Approved
0.8507	High Similarity	NPD4379	Clinical (unspecified phase)
0.8301	Intermediate Similarity	NPD3882	Suspended
0.8299	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.8235	Intermediate Similarity	NPD3817	Phase 2
0.8219	Intermediate Similarity	NPD4628	Phase 3
0.8214	Intermediate Similarity	NPD6798	Discontinued
0.8182	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8169	Intermediate Similarity	NPD6355	Discontinued
0.8156	Intermediate Similarity	NPD4062	Phase 3
0.8156	Intermediate Similarity	NPD6233	Phase 2
0.8143	Intermediate Similarity	NPD3027	Phase 3
0.8138	Intermediate Similarity	NPD7266	Discontinued
0.8013	Intermediate Similarity	NPD7075	Discontinued
0.8	Intermediate Similarity	NPD9494	Approved
0.7987	Intermediate Similarity	NPD1934	Approved
0.7985	Intermediate Similarity	NPD5536	Phase 2
0.7972	Intermediate Similarity	NPD4060	Phase 1
0.7962	Intermediate Similarity	NPD6234	Discontinued
0.7937	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7937	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7937	Intermediate Similarity	NPD6166	Phase 2
0.7933	Intermediate Similarity	NPD6799	Approved
0.7927	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7917	Intermediate Similarity	NPD230	Phase 1
0.7892	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7887	Intermediate Similarity	NPD7095	Approved
0.7852	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD4110	Phase 3
0.7821	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7821	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7821	Intermediate Similarity	NPD2801	Approved
0.7805	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7805	Intermediate Similarity	NPD6797	Phase 2
0.7803	Intermediate Similarity	NPD228	Approved
0.7793	Intermediate Similarity	NPD4340	Discontinued
0.7792	Intermediate Similarity	NPD3455	Phase 2
0.7778	Intermediate Similarity	NPD5403	Approved
0.7778	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD5402	Approved
0.7764	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7758	Intermediate Similarity	NPD7685	Pre-registration
0.7758	Intermediate Similarity	NPD7251	Discontinued
0.7756	Intermediate Similarity	NPD37	Approved
0.7756	Intermediate Similarity	NPD6801	Discontinued
0.7733	Intermediate Similarity	NPD8166	Discontinued
0.773	Intermediate Similarity	NPD3818	Discontinued
0.7727	Intermediate Similarity	NPD1653	Approved
0.7722	Intermediate Similarity	NPD4965	Approved
0.7722	Intermediate Similarity	NPD4967	Phase 2
0.7722	Intermediate Similarity	NPD4966	Approved
0.7718	Intermediate Similarity	NPD4534	Discontinued
0.7712	Intermediate Similarity	NPD1512	Approved
0.7711	Intermediate Similarity	NPD7808	Phase 3
0.7708	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7703	Intermediate Similarity	NPD2935	Discontinued
0.7692	Intermediate Similarity	NPD6386	Approved
0.7692	Intermediate Similarity	NPD6385	Approved
0.7683	Intermediate Similarity	NPD7054	Approved
0.7667	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7664	Intermediate Similarity	NPD9545	Approved
0.7647	Intermediate Similarity	NPD5401	Approved
0.7647	Intermediate Similarity	NPD3146	Approved
0.7647	Intermediate Similarity	NPD3688	Clinical (unspecified phase)
0.7643	Intermediate Similarity	NPD1608	Approved
0.764	Intermediate Similarity	NPD8127	Discontinued
0.7636	Intermediate Similarity	NPD7074	Phase 3
0.7636	Intermediate Similarity	NPD7472	Approved
0.7628	Intermediate Similarity	NPD6599	Discontinued
0.7622	Intermediate Similarity	NPD7228	Approved
0.7603	Intermediate Similarity	NPD1613	Approved
0.7603	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD5958	Discontinued
0.7595	Intermediate Similarity	NPD1465	Phase 2
0.7593	Intermediate Similarity	NPD6232	Discontinued
0.7582	Intermediate Similarity	NPD1511	Approved
0.7576	Intermediate Similarity	NPD5844	Phase 1
0.7556	Intermediate Similarity	NPD5283	Phase 1
0.7551	Intermediate Similarity	NPD447	Suspended
0.7544	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7536	Intermediate Similarity	NPD1894	Discontinued
0.7531	Intermediate Similarity	NPD7199	Phase 2
0.7516	Intermediate Similarity	NPD4380	Phase 2
0.75	Intermediate Similarity	NPD1358	Approved
0.7467	Intermediate Similarity	NPD1501	Clinical (unspecified phase)
0.7467	Intermediate Similarity	NPD2438	Suspended
0.7466	Intermediate Similarity	NPD3764	Approved
0.7455	Intermediate Similarity	NPD7473	Discontinued
0.7451	Intermediate Similarity	NPD2354	Approved
0.7451	Intermediate Similarity	NPD3887	Approved
0.7448	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD1535	Discovery
0.744	Intermediate Similarity	NPD7038	Approved
0.744	Intermediate Similarity	NPD7039	Approved
0.7429	Intermediate Similarity	NPD17	Approved
0.7417	Intermediate Similarity	NPD5763	Approved
0.7417	Intermediate Similarity	NPD5762	Approved
0.7413	Intermediate Similarity	NPD1283	Approved
0.7407	Intermediate Similarity	NPD919	Approved
0.7394	Intermediate Similarity	NPD1481	Phase 2
0.7386	Intermediate Similarity	NPD3750	Approved
0.7379	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7376	Intermediate Similarity	NPD3847	Discontinued
0.7375	Intermediate Similarity	NPD7819	Suspended
0.7368	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD1558	Phase 1
0.7361	Intermediate Similarity	NPD2797	Approved
0.7355	Intermediate Similarity	NPD4357	Discontinued
0.7351	Intermediate Similarity	NPD1551	Phase 2
0.7346	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7343	Intermediate Similarity	NPD2982	Phase 2
0.7343	Intermediate Similarity	NPD2983	Phase 2
0.7329	Intermediate Similarity	NPD6832	Phase 2
0.7324	Intermediate Similarity	NPD3705	Approved
0.7315	Intermediate Similarity	NPD1933	Approved
0.7308	Intermediate Similarity	NPD3536	Discontinued
0.7308	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD1778	Approved
0.7299	Intermediate Similarity	NPD1241	Discontinued
0.7293	Intermediate Similarity	NPD3134	Approved
0.7285	Intermediate Similarity	NPD7033	Discontinued
0.7285	Intermediate Similarity	NPD1510	Phase 2
0.7285	Intermediate Similarity	NPD2799	Discontinued
0.7278	Intermediate Similarity	NPD3687	Approved
0.7278	Intermediate Similarity	NPD3686	Approved
0.7273	Intermediate Similarity	NPD2981	Phase 2
0.7273	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD6653	Approved
0.7262	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD6273	Approved
0.7261	Intermediate Similarity	NPD5049	Phase 3
0.726	Intermediate Similarity	NPD3018	Phase 2
0.7259	Intermediate Similarity	NPD3021	Approved
0.7259	Intermediate Similarity	NPD3022	Approved
0.7255	Intermediate Similarity	NPD1549	Phase 2
0.7254	Intermediate Similarity	NPD3496	Discontinued
0.725	Intermediate Similarity	NPD7411	Suspended
0.7248	Intermediate Similarity	NPD826	Approved
0.7248	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD1240	Approved
0.7248	Intermediate Similarity	NPD2979	Phase 3
0.7248	Intermediate Similarity	NPD3620	Phase 2
0.7248	Intermediate Similarity	NPD825	Approved
0.7241	Intermediate Similarity	NPD1203	Approved
0.7235	Intermediate Similarity	NPD6559	Discontinued
0.7234	Intermediate Similarity	NPD1357	Approved
0.7234	Intermediate Similarity	NPD5585	Approved
0.723	Intermediate Similarity	NPD3268	Approved
0.7229	Intermediate Similarity	NPD5242	Approved
0.7222	Intermediate Similarity	NPD5353	Approved
0.7208	Intermediate Similarity	NPD3060	Approved
0.7203	Intermediate Similarity	NPD422	Phase 1
0.7203	Intermediate Similarity	NPD1281	Approved
0.7202	Intermediate Similarity	NPD3751	Discontinued
0.7197	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD5647	Approved
0.719	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD2353	Approved
0.719	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD4972	Discontinued
0.7183	Intermediate Similarity	NPD4626	Approved
0.7178	Intermediate Similarity	NPD7768	Phase 2
0.7172	Intermediate Similarity	NPD3225	Approved
0.7161	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD8455	Phase 2
0.716	Intermediate Similarity	NPD1006	Clinical (unspecified phase)
0.7159	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD9269	Phase 2
0.7152	Intermediate Similarity	NPD5494	Approved
0.7152	Intermediate Similarity	NPD1607	Approved
0.7143	Intermediate Similarity	NPD6873	Phase 2
0.7143	Intermediate Similarity	NPD2861	Phase 2
0.7135	Intermediate Similarity	NPD7240	Approved
0.7133	Intermediate Similarity	NPD943	Approved
0.7126	Intermediate Similarity	NPD3926	Phase 2
0.7125	Intermediate Similarity	NPD3226	Approved
0.7125	Intermediate Similarity	NPD7458	Discontinued
0.7124	Intermediate Similarity	NPD2796	Approved
0.7124	Intermediate Similarity	NPD6032	Approved
0.7122	Intermediate Similarity	NPD690	Clinical (unspecified phase)
0.7122	Intermediate Similarity	NPD2629	Approved
0.7113	Intermediate Similarity	NPD1651	Approved
0.7113	Intermediate Similarity	NPD5691	Approved
0.711	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD2821	Approved
0.7105	Intermediate Similarity	NPD7097	Phase 1
0.7101	Intermediate Similarity	NPD5535	Approved
0.7101	Intermediate Similarity	NPD2163	Approved
0.7101	Intermediate Similarity	NPD7843	Approved
0.7097	Intermediate Similarity	NPD4236	Phase 3
0.7097	Intermediate Similarity	NPD4237	Approved
0.7095	Intermediate Similarity	NPD2614	Approved
0.7086	Intermediate Similarity	NPD555	Phase 2
0.7086	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD7028	Phase 2
0.7071	Intermediate Similarity	NPD7157	Approved
0.707	Intermediate Similarity	NPD7440	Discontinued
0.7066	Intermediate Similarity	NPD3787	Discontinued
0.7059	Intermediate Similarity	NPD3748	Approved

Structure

NPC289690 OpenBabel07101718222D 27 28 0 0 1 0 0 0 0 0999 V2000 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -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 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -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 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 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 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 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 6.9282 -3.0000 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 6.9282 -4.0000 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 1.7321 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 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 7.7942 -2.5000 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 7.7942 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -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 1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 5 2 0 0 0 0 2 11 1 0 0 0 0 3 6 2 0 0 0 0 3 12 1 0 0 0 0 4 7 2 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 18 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 26 1 0 0 0 0 17 10 1 6 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 23 2 0 0 0 0 18 27 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44254692
ChEMBL	CHEMBL1080778
ZINC

Physicochemical Properties

Molecular Weight:	374.10
ALogP:	-1.4972
MLogP:	2.67
XLogP:	2.173
# Rotatable Bonds:	13
Polar Surface Area:	133.52
# H-Bond Aceptor:	4
# H-Bond Donor:	4
# Rings:	2
# Heavy Atoms:	27

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