NPASS Natural Product

Natural Product: NPC138245

Natural Product ID:	NPC138245
Common Name:	Rabdoinflexin B
IUPAC Name:
Synonyms:	Rabdoinflexin B
Molecular Formula:	C20H30O5
Standard InCHIKey:	CUJHFFISDMEILV-PIBILOFFSA-N
Standard InCHI:	InChI=1S/C20H30O5/c1-9-10-7-11(21)15-19(4)12(18(2,3)6-5-13(19)22)8-14(23)20(15,16(9)24)17(10)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14+,15-,17+,19-,20+/m0/s1
Canonical SMILES:	C=C1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)[C@@H](O)CCC1(C)C)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
NPO18028	Isodon scoparius	Species	Lamiaceae	Eukaryota				PMID[19072209]
NPO20759	Isodon inflexa	Species	Lamiaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2678	Cell Line	NB-4	Homo sapiens	IC50	>	10000	nM	19072209
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	19072209
NPT519	Cell Line	SH-SY5Y	Homo sapiens	IC50	>	10000	nM	19072209
NPT306	Cell Line	PC-3	Homo sapiens	IC50	>	10000	nM	19072209
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	10000	nM	19072209

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 NPC138245 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	149
0.1-0.2	1075
0.2-0.3	3588
0.3-0.4	6952
0.4-0.5	8827
0.5-0.6	4434
0.6-0.7	4248
0.7-0.8	1357
0.8-0.85	118
0.85-0.9	89
0.9-0.95	24
0.95-1	28

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC84018
1.0	High Similarity	NPC231060
0.9886	High Similarity	NPC191094
0.9886	High Similarity	NPC302008
0.9773	High Similarity	NPC144739
0.9773	High Similarity	NPC59170
0.9773	High Similarity	NPC181594
0.9663	High Similarity	NPC111524
0.9663	High Similarity	NPC29247
0.9663	High Similarity	NPC101233
0.9663	High Similarity	NPC289539
0.9663	High Similarity	NPC153775
0.9663	High Similarity	NPC261333
0.9663	High Similarity	NPC215271
0.9663	High Similarity	NPC292374
0.9663	High Similarity	NPC104371
0.9663	High Similarity	NPC129004
0.9663	High Similarity	NPC91772
0.9659	High Similarity	NPC476168
0.9659	High Similarity	NPC299185
0.9565	High Similarity	NPC291785
0.9565	High Similarity	NPC127408
0.9556	High Similarity	NPC29112
0.9545	High Similarity	NPC470378
0.9545	High Similarity	NPC149761
0.9545	High Similarity	NPC80401
0.9545	High Similarity	NPC180849
0.9545	High Similarity	NPC261994
0.9451	High Similarity	NPC140242
0.9451	High Similarity	NPC135548
0.9451	High Similarity	NPC264979
0.9438	High Similarity	NPC278106
0.9333	High Similarity	NPC59350
0.9263	High Similarity	NPC87927
0.9231	High Similarity	NPC64006
0.9205	High Similarity	NPC259009
0.9205	High Similarity	NPC165895
0.9205	High Similarity	NPC174619
0.9205	High Similarity	NPC153604
0.9167	High Similarity	NPC13149
0.9158	High Similarity	NPC272472
0.9149	High Similarity	NPC156324
0.9149	High Similarity	NPC55503
0.9053	High Similarity	NPC60947
0.9053	High Similarity	NPC289148
0.9053	High Similarity	NPC163963
0.9053	High Similarity	NPC471790
0.9053	High Similarity	NPC52899
0.9032	High Similarity	NPC13949
0.9022	High Similarity	NPC280804
0.9011	High Similarity	NPC211403
0.9011	High Similarity	NPC198242
0.8977	High Similarity	NPC102292
0.8977	High Similarity	NPC471034
0.8977	High Similarity	NPC190704
0.8958	High Similarity	NPC246736
0.8958	High Similarity	NPC88203
0.8958	High Similarity	NPC214946
0.8958	High Similarity	NPC286519
0.8958	High Similarity	NPC475803
0.8958	High Similarity	NPC76866
0.8958	High Similarity	NPC148628
0.8958	High Similarity	NPC304832
0.8958	High Similarity	NPC309388
0.8947	High Similarity	NPC287676
0.8925	High Similarity	NPC41070
0.8913	High Similarity	NPC82138
0.8901	High Similarity	NPC100313
0.8889	High Similarity	NPC112895
0.8889	High Similarity	NPC231278
0.8889	High Similarity	NPC469733
0.8889	High Similarity	NPC469729
0.8889	High Similarity	NPC218123
0.8866	High Similarity	NPC216114
0.8864	High Similarity	NPC146683
0.8854	High Similarity	NPC46848
0.8842	High Similarity	NPC78427
0.8842	High Similarity	NPC16911
0.8842	High Similarity	NPC471038
0.8817	High Similarity	NPC470386
0.8817	High Similarity	NPC470385
0.8788	High Similarity	NPC469746
0.8776	High Similarity	NPC98603
0.8776	High Similarity	NPC84928
0.8763	High Similarity	NPC275990
0.875	High Similarity	NPC470388
0.875	High Similarity	NPC291320
0.875	High Similarity	NPC118800
0.875	High Similarity	NPC471036
0.8737	High Similarity	NPC170978
0.8737	High Similarity	NPC10864
0.8723	High Similarity	NPC210214
0.8723	High Similarity	NPC470232
0.8723	High Similarity	NPC98639
0.87	High Similarity	NPC55973
0.8687	High Similarity	NPC12823
0.8687	High Similarity	NPC4115
0.8673	High Similarity	NPC139347
0.866	High Similarity	NPC14634
0.8646	High Similarity	NPC38471
0.8646	High Similarity	NPC98837
0.8646	High Similarity	NPC20479
0.8646	High Similarity	NPC89099
0.8646	High Similarity	NPC474793
0.8646	High Similarity	NPC162459
0.8646	High Similarity	NPC28864
0.8646	High Similarity	NPC38296
0.8636	High Similarity	NPC110780
0.8632	High Similarity	NPC200054
0.8632	High Similarity	NPC29410
0.8632	High Similarity	NPC470387
0.8632	High Similarity	NPC329910
0.8627	High Similarity	NPC29505
0.8627	High Similarity	NPC329953
0.8617	High Similarity	NPC475118
0.8614	High Similarity	NPC118721
0.8614	High Similarity	NPC469744
0.8614	High Similarity	NPC252679
0.8602	High Similarity	NPC250753
0.86	High Similarity	NPC471461
0.86	High Similarity	NPC67745
0.8586	High Similarity	NPC202793
0.8586	High Similarity	NPC474558
0.8571	High Similarity	NPC472497
0.8571	High Similarity	NPC472495
0.8557	High Similarity	NPC293866
0.8544	High Similarity	NPC473303
0.8529	High Similarity	NPC471093
0.8529	High Similarity	NPC473324
0.8526	High Similarity	NPC470229
0.8526	High Similarity	NPC142352
0.8515	High Similarity	NPC189663
0.8515	High Similarity	NPC273155
0.8515	High Similarity	NPC211224
0.8515	High Similarity	NPC9013
0.8515	High Similarity	NPC89860
0.8511	High Similarity	NPC472496
0.8511	High Similarity	NPC294263
0.85	High Similarity	NPC138908
0.85	High Similarity	NPC37600
0.85	High Similarity	NPC200957
0.8485	Intermediate Similarity	NPC96217
0.8485	Intermediate Similarity	NPC209298
0.8485	Intermediate Similarity	NPC159442
0.8485	Intermediate Similarity	NPC122811
0.8485	Intermediate Similarity	NPC470310
0.8485	Intermediate Similarity	NPC277074
0.8469	Intermediate Similarity	NPC71706
0.8469	Intermediate Similarity	NPC148279
0.8469	Intermediate Similarity	NPC236585
0.8462	Intermediate Similarity	NPC471248
0.8462	Intermediate Similarity	NPC471252
0.8454	Intermediate Similarity	NPC288
0.8454	Intermediate Similarity	NPC109059
0.8447	Intermediate Similarity	NPC122339
0.8438	Intermediate Similarity	NPC234564
0.8421	Intermediate Similarity	NPC47853
0.8416	Intermediate Similarity	NPC166993
0.8416	Intermediate Similarity	NPC201908
0.8416	Intermediate Similarity	NPC176949
0.84	Intermediate Similarity	NPC96268
0.837	Intermediate Similarity	NPC57469
0.8367	Intermediate Similarity	NPC267921
0.8365	Intermediate Similarity	NPC471245
0.8365	Intermediate Similarity	NPC473397
0.8351	Intermediate Similarity	NPC190080
0.8351	Intermediate Similarity	NPC190554
0.8351	Intermediate Similarity	NPC111187
0.835	Intermediate Similarity	NPC471476
0.8333	Intermediate Similarity	NPC288906
0.8333	Intermediate Similarity	NPC63841
0.8333	Intermediate Similarity	NPC472485
0.8333	Intermediate Similarity	NPC263135
0.8317	Intermediate Similarity	NPC265127
0.8317	Intermediate Similarity	NPC295366
0.8317	Intermediate Similarity	NPC307660
0.8317	Intermediate Similarity	NPC130511
0.8316	Intermediate Similarity	NPC224060
0.8316	Intermediate Similarity	NPC244356
0.83	Intermediate Similarity	NPC266
0.8298	Intermediate Similarity	NPC46758
0.8283	Intermediate Similarity	NPC121218
0.8283	Intermediate Similarity	NPC253886
0.8283	Intermediate Similarity	NPC252614
0.8269	Intermediate Similarity	NPC94650
0.8269	Intermediate Similarity	NPC213320
0.8269	Intermediate Similarity	NPC63244
0.8269	Intermediate Similarity	NPC470281
0.8265	Intermediate Similarity	NPC26270
0.8261	Intermediate Similarity	NPC34190
0.8252	Intermediate Similarity	NPC102741
0.8247	Intermediate Similarity	NPC104568
0.8235	Intermediate Similarity	NPC96333
0.8235	Intermediate Similarity	NPC88833
0.8235	Intermediate Similarity	NPC186054
0.8229	Intermediate Similarity	NPC103527
0.8224	Intermediate Similarity	NPC473304
0.8218	Intermediate Similarity	NPC301787
0.8211	Intermediate Similarity	NPC470230
0.8208	Intermediate Similarity	NPC17165

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC138245 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	160
0.1-0.2	1839
0.2-0.3	3966
0.3-0.4	2096
0.4-0.5	645
0.5-0.6	187
0.6-0.7	157
0.7-0.8	107
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8	Intermediate Similarity	NPD4634	Approved
0.8	Intermediate Similarity	NPD5286	Approved
0.8	Intermediate Similarity	NPD4696	Approved
0.8	Intermediate Similarity	NPD5285	Approved
0.798	Intermediate Similarity	NPD4755	Approved
0.7843	Intermediate Similarity	NPD5225	Approved
0.7843	Intermediate Similarity	NPD5226	Approved
0.7843	Intermediate Similarity	NPD5224	Approved
0.7843	Intermediate Similarity	NPD5211	Phase 2
0.7843	Intermediate Similarity	NPD4633	Approved
0.7835	Intermediate Similarity	NPD6079	Approved
0.7822	Intermediate Similarity	NPD4700	Approved
0.7812	Intermediate Similarity	NPD5328	Approved
0.7767	Intermediate Similarity	NPD5174	Approved
0.7767	Intermediate Similarity	NPD5175	Approved
0.7745	Intermediate Similarity	NPD5223	Approved
0.7742	Intermediate Similarity	NPD4788	Approved
0.77	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.77	Intermediate Similarity	NPD5222	Approved
0.77	Intermediate Similarity	NPD5221	Approved
0.77	Intermediate Similarity	NPD4697	Phase 3
0.7692	Intermediate Similarity	NPD5141	Approved
0.7684	Intermediate Similarity	NPD3618	Phase 1
0.764	Intermediate Similarity	NPD3703	Phase 2
0.7624	Intermediate Similarity	NPD5173	Approved
0.7579	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD4202	Approved
0.7547	Intermediate Similarity	NPD5697	Approved
0.75	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7477	Intermediate Similarity	NPD6881	Approved
0.7477	Intermediate Similarity	NPD5128	Approved
0.7477	Intermediate Similarity	NPD6899	Approved
0.7477	Intermediate Similarity	NPD4730	Approved
0.7477	Intermediate Similarity	NPD4729	Approved
0.7475	Intermediate Similarity	NPD8034	Phase 2
0.7475	Intermediate Similarity	NPD8035	Phase 2
0.7474	Intermediate Similarity	NPD4786	Approved
0.7453	Intermediate Similarity	NPD4768	Approved
0.7453	Intermediate Similarity	NPD6675	Approved
0.7453	Intermediate Similarity	NPD6402	Approved
0.7453	Intermediate Similarity	NPD7128	Approved
0.7453	Intermediate Similarity	NPD5739	Approved
0.7453	Intermediate Similarity	NPD4767	Approved
0.7447	Intermediate Similarity	NPD3667	Approved
0.7431	Intermediate Similarity	NPD6650	Approved
0.7431	Intermediate Similarity	NPD6649	Approved
0.7429	Intermediate Similarity	NPD4754	Approved
0.7407	Intermediate Similarity	NPD6373	Approved
0.7407	Intermediate Similarity	NPD6012	Approved
0.7407	Intermediate Similarity	NPD6013	Approved
0.7407	Intermediate Similarity	NPD6372	Approved
0.7407	Intermediate Similarity	NPD6014	Approved
0.7383	Intermediate Similarity	NPD5701	Approved
0.7368	Intermediate Similarity	NPD6054	Approved
0.7368	Intermediate Similarity	NPD6319	Approved
0.7339	Intermediate Similarity	NPD5250	Approved
0.7339	Intermediate Similarity	NPD6883	Approved
0.7339	Intermediate Similarity	NPD5247	Approved
0.7339	Intermediate Similarity	NPD5251	Approved
0.7339	Intermediate Similarity	NPD7290	Approved
0.7339	Intermediate Similarity	NPD5249	Phase 3
0.7339	Intermediate Similarity	NPD7102	Approved
0.7339	Intermediate Similarity	NPD5248	Approved
0.7315	Intermediate Similarity	NPD7320	Approved
0.7315	Intermediate Similarity	NPD6011	Approved
0.7304	Intermediate Similarity	NPD6016	Approved
0.7304	Intermediate Similarity	NPD6015	Approved
0.7297	Intermediate Similarity	NPD4632	Approved
0.7292	Intermediate Similarity	NPD3665	Phase 1
0.7292	Intermediate Similarity	NPD3133	Approved
0.7292	Intermediate Similarity	NPD3666	Approved
0.729	Intermediate Similarity	NPD6008	Approved
0.7273	Intermediate Similarity	NPD4753	Phase 2
0.7273	Intermediate Similarity	NPD6617	Approved
0.7273	Intermediate Similarity	NPD5215	Approved
0.7273	Intermediate Similarity	NPD5217	Approved
0.7273	Intermediate Similarity	NPD6869	Approved
0.7273	Intermediate Similarity	NPD5216	Approved
0.7273	Intermediate Similarity	NPD6847	Approved
0.7273	Intermediate Similarity	NPD8130	Phase 1
0.7255	Intermediate Similarity	NPD5210	Approved
0.7255	Intermediate Similarity	NPD4629	Approved
0.7241	Intermediate Similarity	NPD6370	Approved
0.7241	Intermediate Similarity	NPD5988	Approved
0.7228	Intermediate Similarity	NPD6399	Phase 3
0.7217	Intermediate Similarity	NPD6059	Approved
0.7207	Intermediate Similarity	NPD6882	Approved
0.7207	Intermediate Similarity	NPD8297	Approved
0.7204	Intermediate Similarity	NPD6697	Approved
0.7204	Intermediate Similarity	NPD6118	Approved
0.7204	Intermediate Similarity	NPD6115	Approved
0.7204	Intermediate Similarity	NPD6114	Approved
0.7182	Intermediate Similarity	NPD5134	Clinical (unspecified phase)
0.7182	Intermediate Similarity	NPD5169	Approved
0.7182	Intermediate Similarity	NPD5135	Approved
0.7156	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.7129	Intermediate Similarity	NPD7515	Phase 2
0.7119	Intermediate Similarity	NPD7492	Approved
0.7117	Intermediate Similarity	NPD5127	Approved
0.7111	Intermediate Similarity	NPD4808	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD4809	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD6009	Approved
0.7097	Intermediate Similarity	NPD6116	Phase 1
0.7083	Intermediate Similarity	NPD7736	Approved
0.7079	Intermediate Similarity	NPD3699	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD3700	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD6616	Approved
0.7053	Intermediate Similarity	NPD7525	Registered
0.7018	Intermediate Similarity	NPD6274	Approved
0.7	Intermediate Similarity	NPD7078	Approved
0.7	Intermediate Similarity	NPD5168	Approved
0.6989	Remote Similarity	NPD6117	Approved
0.6964	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD7115	Discovery
0.6952	Remote Similarity	NPD7902	Approved
0.6939	Remote Similarity	NPD3668	Phase 3
0.693	Remote Similarity	NPD5167	Approved
0.6907	Remote Similarity	NPD4223	Phase 3
0.6907	Remote Similarity	NPD4221	Approved
0.6889	Remote Similarity	NPD3698	Phase 2
0.6887	Remote Similarity	NPD7638	Approved
0.6864	Remote Similarity	NPD5983	Phase 2
0.686	Remote Similarity	NPD8293	Discontinued
0.6838	Remote Similarity	NPD7101	Approved
0.6838	Remote Similarity	NPD7100	Approved
0.6827	Remote Similarity	NPD7748	Approved
0.6822	Remote Similarity	NPD7639	Approved
0.6822	Remote Similarity	NPD7640	Approved
0.6813	Remote Similarity	NPD4244	Approved
0.6813	Remote Similarity	NPD4245	Approved
0.681	Remote Similarity	NPD6317	Approved
0.68	Remote Similarity	NPD5279	Phase 3
0.6792	Remote Similarity	NPD6084	Phase 2
0.6792	Remote Similarity	NPD6083	Phase 2
0.6774	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD4197	Approved
0.6757	Remote Similarity	NPD6412	Phase 2
0.6752	Remote Similarity	NPD6314	Approved
0.6752	Remote Similarity	NPD6335	Approved
0.6752	Remote Similarity	NPD6313	Approved
0.675	Remote Similarity	NPD7604	Phase 2
0.675	Remote Similarity	NPD8328	Phase 3
0.6748	Remote Similarity	NPD7319	Approved
0.6729	Remote Similarity	NPD5696	Approved
0.6729	Remote Similarity	NPD4225	Approved
0.6723	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6701	Remote Similarity	NPD4695	Discontinued
0.67	Remote Similarity	NPD5329	Approved
0.6695	Remote Similarity	NPD4522	Approved
0.6667	Remote Similarity	NPD6033	Approved
0.6667	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7900	Approved
0.6667	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6639	Remote Similarity	NPD7507	Approved
0.6639	Remote Similarity	NPD6336	Discontinued
0.6635	Remote Similarity	NPD5284	Approved
0.6635	Remote Similarity	NPD6411	Approved
0.6635	Remote Similarity	NPD5281	Approved
0.6634	Remote Similarity	NPD5205	Approved
0.6634	Remote Similarity	NPD4693	Phase 3
0.6634	Remote Similarity	NPD4689	Approved
0.6634	Remote Similarity	NPD5690	Phase 2
0.6634	Remote Similarity	NPD4688	Approved
0.6634	Remote Similarity	NPD4690	Approved
0.6634	Remote Similarity	NPD4138	Approved
0.6632	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.663	Remote Similarity	NPD4789	Approved
0.6629	Remote Similarity	NPD3171	Clinical (unspecified phase)
0.6604	Remote Similarity	NPD5695	Phase 3
0.6593	Remote Similarity	NPD5361	Clinical (unspecified phase)
0.6593	Remote Similarity	NPD5360	Phase 3
0.6583	Remote Similarity	NPD6908	Approved
0.6583	Remote Similarity	NPD6909	Approved
0.6581	Remote Similarity	NPD6868	Approved
0.6552	Remote Similarity	NPD8133	Approved
0.6526	Remote Similarity	NPD7339	Approved
0.6526	Remote Similarity	NPD6942	Approved
0.6509	Remote Similarity	NPD5282	Discontinued
0.6505	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6495	Remote Similarity	NPD3617	Approved
0.6495	Remote Similarity	NPD3671	Phase 1
0.6491	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD5280	Approved
0.6471	Remote Similarity	NPD7146	Approved
0.6471	Remote Similarity	NPD6684	Approved
0.6471	Remote Similarity	NPD5330	Approved
0.6471	Remote Similarity	NPD7521	Approved
0.6471	Remote Similarity	NPD4694	Approved
0.6471	Remote Similarity	NPD7334	Approved
0.6471	Remote Similarity	NPD6409	Approved
0.6449	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6449	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6446	Remote Similarity	NPD6921	Approved
0.6442	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6442	Remote Similarity	NPD6101	Approved
0.6435	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD4195	Approved
0.6429	Remote Similarity	NPD7645	Phase 2
0.6429	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.6415	Remote Similarity	NPD5779	Approved

Structure

CID138245 OpenBabel06191715492D 25 28 0 0 1 0 0 0 0 0999 V2000 -2.0586 -1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6794 0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1072 1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 1.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 2.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 2.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5225 1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5225 -0.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 0.4333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6776 1.4070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5010 0.8666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7505 2.1665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7505 -0.4333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 0.8666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6775 -0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8756 0.5390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2515 1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 1.2999 0.0000 C 0 0 2 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 -0.4862 2.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 2.5944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 -1.2890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 -1.3789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 0.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 7 1 6 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 6 0 0 0 12 18 1 0 0 0 0 12 19 1 1 0 0 0 13 19 1 1 0 0 0 13 22 1 0 0 0 0 14 20 1 1 0 0 0 14 23 1 0 0 0 0 15 19 1 1 0 0 0 15 20 1 0 0 0 0 16 24 2 0 0 0 0 17 20 1 1 0 0 0 17 25 1 0 0 0 0 19 4 1 1 0 0 0 20 16 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	14466855
ChEMBL	CHEMBL550840
ZINC

Physicochemical Properties

Molecular Weight:	350.21
ALogP:	-1.2604
MLogP:	3.11
XLogP:	0.511
# Rotatable Bonds:	7
Polar Surface Area:	97.99
# H-Bond Aceptor:	5
# H-Bond Donor:	4
# Rings:	4
# Heavy Atoms:	25

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