NPASS drugs

Drug Information

Drug ID:	NPD8513
Drug Name:	Abamectin
Molecular Formula:	C48H72O14.C47H70O14
Canonical SMILES:	CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C.CO[C@H]1C[C@@H](O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@H]1[C@@H](C)/C=C/C=C/2CO[C@H]3[C@]2(O)[C@@H](C=C([C@H]3O)C)C(=O)O[C@H]2C[C@@H](C/C=C/1C)O[C@]1(C2)C=C[C@@H]([C@H](O1)C(C)C)C
Standard InCHI:	InChI=1S/C48H72O14.C47H70O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38;1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3;11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b13-12+,27-15+,32-14+;12-11+,26-14+,31-13+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+;25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m00/s1
Standard InCHIKey:	IBSREHMXUMOFBB-JFUDTMANSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8513

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	171
0.1-0.2	787
0.2-0.3	2665
0.3-0.4	4595
0.4-0.5	8773
0.5-0.6	8000
0.6-0.7	4190
0.7-0.8	1619
0.8-0.85	85
0.85-0.9	2
0.9-0.95	0
0.95-1	3

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC170880
High Similarity	0.9821	NPC183353
High Similarity	0.9821	NPC469812
High Similarity	0.8673	NPC315836
High Similarity	0.8673	NPC313668
Intermediate Similarity	0.8487	NPC122971
Intermediate Similarity	0.8455	NPC470780
Intermediate Similarity	0.8362	NPC297945
Intermediate Similarity	0.8362	NPC126897
Intermediate Similarity	0.8347	NPC170084
Intermediate Similarity	0.8347	NPC476204
Intermediate Similarity	0.8333	NPC183816
Intermediate Similarity	0.8333	NPC475177
Intermediate Similarity	0.8333	NPC324933
Intermediate Similarity	0.8333	NPC196874
Intermediate Similarity	0.8333	NPC473679
Intermediate Similarity	0.8333	NPC475444
Intermediate Similarity	0.8333	NPC233223
Intermediate Similarity	0.8333	NPC322904
Intermediate Similarity	0.8333	NPC319719
Intermediate Similarity	0.8268	NPC316915
Intermediate Similarity	0.8264	NPC473130
Intermediate Similarity	0.8254	NPC311178
Intermediate Similarity	0.8254	NPC300655
Intermediate Similarity	0.8254	NPC43589
Intermediate Similarity	0.8254	NPC222951
Intermediate Similarity	0.824	NPC470475
Intermediate Similarity	0.824	NPC470476
Intermediate Similarity	0.824	NPC245094
Intermediate Similarity	0.8211	NPC41129
Intermediate Similarity	0.8189	NPC231240
Intermediate Similarity	0.8175	NPC476966
Intermediate Similarity	0.8151	NPC181145
Intermediate Similarity	0.8145	NPC470477
Intermediate Similarity	0.8145	NPC318135
Intermediate Similarity	0.813	NPC275343
Intermediate Similarity	0.8125	NPC478151
Intermediate Similarity	0.8115	NPC48692
Intermediate Similarity	0.8115	NPC473645
Intermediate Similarity	0.8115	NPC476150
Intermediate Similarity	0.8115	NPC476127
Intermediate Similarity	0.811	NPC476074
Intermediate Similarity	0.811	NPC478065
Intermediate Similarity	0.811	NPC475377
Intermediate Similarity	0.811	NPC172374
Intermediate Similarity	0.811	NPC475167
Intermediate Similarity	0.811	NPC45346
Intermediate Similarity	0.811	NPC262796
Intermediate Similarity	0.811	NPC134914
Intermediate Similarity	0.811	NPC173435
Intermediate Similarity	0.811	NPC478064
Intermediate Similarity	0.811	NPC264566
Intermediate Similarity	0.811	NPC329993
Intermediate Similarity	0.811	NPC301639
Intermediate Similarity	0.811	NPC173347
Intermediate Similarity	0.8099	NPC276758
Intermediate Similarity	0.8099	NPC232237
Intermediate Similarity	0.8099	NPC18233
Intermediate Similarity	0.8099	NPC105800
Intermediate Similarity	0.8095	NPC220838
Intermediate Similarity	0.8095	NPC45606
Intermediate Similarity	0.8095	NPC472270
Intermediate Similarity	0.8095	NPC23020
Intermediate Similarity	0.8095	NPC112492
Intermediate Similarity	0.8095	NPC472268
Intermediate Similarity	0.8095	NPC472269
Intermediate Similarity	0.8077	NPC251998
Intermediate Similarity	0.8067	NPC75167
Intermediate Similarity	0.8067	NPC311592
Intermediate Similarity	0.8065	NPC235405
Intermediate Similarity	0.8065	NPC30735
Intermediate Similarity	0.8065	NPC281148
Intermediate Similarity	0.8062	NPC477234
Intermediate Similarity	0.8049	NPC473228
Intermediate Similarity	0.8049	NPC470829
Intermediate Similarity	0.8049	NPC75417
Intermediate Similarity	0.8047	NPC478150
Intermediate Similarity	0.8047	NPC478152
Intermediate Similarity	0.8047	NPC478154
Intermediate Similarity	0.8047	NPC478153
Intermediate Similarity	0.8033	NPC207738
Intermediate Similarity	0.8033	NPC477071
Intermediate Similarity	0.8031	NPC477235
Intermediate Similarity	0.8031	NPC470912
Intermediate Similarity	0.8015	NPC596
Intermediate Similarity	0.8015	NPC295885
Intermediate Similarity	0.8015	NPC140045
Intermediate Similarity	0.8	NPC469869
Intermediate Similarity	0.8	NPC262813
Intermediate Similarity	0.8	NPC130229
Intermediate Similarity	0.7984	NPC235438
Intermediate Similarity	0.7984	NPC107966
Intermediate Similarity	0.7984	NPC225791
Intermediate Similarity	0.7984	NPC40775
Intermediate Similarity	0.7984	NPC249848
Intermediate Similarity	0.7983	NPC174836
Intermediate Similarity	0.7969	NPC478155
Intermediate Similarity	0.7969	NPC477197
Intermediate Similarity	0.7969	NPC25998
Intermediate Similarity	0.7967	NPC153673
Intermediate Similarity	0.7967	NPC142151
Intermediate Similarity	0.7967	NPC110385
Intermediate Similarity	0.7967	NPC267694
Intermediate Similarity	0.7967	NPC268184
Intermediate Similarity	0.7967	NPC144644
Intermediate Similarity	0.7967	NPC37860
Intermediate Similarity	0.7966	NPC119550
Intermediate Similarity	0.7966	NPC83005
Intermediate Similarity	0.7953	NPC477075
Intermediate Similarity	0.7953	NPC329923
Intermediate Similarity	0.7953	NPC475281
Intermediate Similarity	0.7953	NPC477078
Intermediate Similarity	0.7951	NPC471548
Intermediate Similarity	0.7949	NPC473807
Intermediate Similarity	0.7949	NPC193765
Intermediate Similarity	0.7939	NPC471089
Intermediate Similarity	0.7939	NPC190065
Intermediate Similarity	0.7939	NPC477236
Intermediate Similarity	0.7939	NPC141215
Intermediate Similarity	0.7939	NPC127656
Intermediate Similarity	0.7937	NPC297950
Intermediate Similarity	0.7937	NPC470218
Intermediate Similarity	0.7937	NPC181066
Intermediate Similarity	0.7937	NPC469947
Intermediate Similarity	0.7934	NPC291903
Intermediate Similarity	0.7934	NPC58448
Intermediate Similarity	0.7934	NPC160415
Intermediate Similarity	0.7934	NPC37134
Intermediate Similarity	0.7934	NPC473126
Intermediate Similarity	0.7931	NPC476738
Intermediate Similarity	0.7931	NPC476740
Intermediate Similarity	0.792	NPC478066
Intermediate Similarity	0.7917	NPC138334
Intermediate Similarity	0.7917	NPC189884
Intermediate Similarity	0.7917	NPC204458
Intermediate Similarity	0.7917	NPC47063
Intermediate Similarity	0.7913	NPC309398
Intermediate Similarity	0.7907	NPC71391
Intermediate Similarity	0.7907	NPC476776
Intermediate Similarity	0.7907	NPC30279
Intermediate Similarity	0.7907	NPC277212
Intermediate Similarity	0.7907	NPC312650
Intermediate Similarity	0.7907	NPC46823
Intermediate Similarity	0.7907	NPC192765
Intermediate Similarity	0.7907	NPC473918
Intermediate Similarity	0.7907	NPC178264
Intermediate Similarity	0.7903	NPC171544
Intermediate Similarity	0.7903	NPC275225
Intermediate Similarity	0.7903	NPC129434
Intermediate Similarity	0.7903	NPC62725
Intermediate Similarity	0.7903	NPC159309
Intermediate Similarity	0.7903	NPC104372
Intermediate Similarity	0.7903	NPC223301
Intermediate Similarity	0.7903	NPC64715
Intermediate Similarity	0.7903	NPC222580
Intermediate Similarity	0.7903	NPC297263
Intermediate Similarity	0.7903	NPC293031
Intermediate Similarity	0.7903	NPC86222
Intermediate Similarity	0.7903	NPC114484
Intermediate Similarity	0.7903	NPC11242
Intermediate Similarity	0.7903	NPC31838
Intermediate Similarity	0.7903	NPC51099
Intermediate Similarity	0.7903	NPC68767
Intermediate Similarity	0.7903	NPC22956
Intermediate Similarity	0.7903	NPC301449
Intermediate Similarity	0.7891	NPC107536
Intermediate Similarity	0.7891	NPC11577
Intermediate Similarity	0.7891	NPC305793
Intermediate Similarity	0.7891	NPC269484
Intermediate Similarity	0.7891	NPC477076
Intermediate Similarity	0.7891	NPC115656
Intermediate Similarity	0.7891	NPC280029
Intermediate Similarity	0.7891	NPC473593
Intermediate Similarity	0.7891	NPC88311
Intermediate Similarity	0.7891	NPC477196
Intermediate Similarity	0.7891	NPC244296
Intermediate Similarity	0.7891	NPC82380
Intermediate Similarity	0.7891	NPC97918
Intermediate Similarity	0.7891	NPC9470
Intermediate Similarity	0.7891	NPC47995
Intermediate Similarity	0.7891	NPC1314
Intermediate Similarity	0.7891	NPC470518
Intermediate Similarity	0.7891	NPC252657
Intermediate Similarity	0.7891	NPC273878
Intermediate Similarity	0.7891	NPC252289
Intermediate Similarity	0.7891	NPC472267
Intermediate Similarity	0.7891	NPC470913
Intermediate Similarity	0.7891	NPC141600
Intermediate Similarity	0.7891	NPC265841
Intermediate Similarity	0.7891	NPC477079
Intermediate Similarity	0.7891	NPC477077
Intermediate Similarity	0.7886	NPC135849
Intermediate Similarity	0.7886	NPC475171
Intermediate Similarity	0.7886	NPC208381
Intermediate Similarity	0.7886	NPC309780
Intermediate Similarity	0.7886	NPC39211
Intermediate Similarity	0.7886	NPC180550
Intermediate Similarity	0.7886	NPC51564
Intermediate Similarity	0.7886	NPC114441
Intermediate Similarity	0.7886	NPC214484

Drug Structure

NPD8513 OpenBabel08211713032D 129141 0 0 1 0 0 0 0 0999 V2000 23.6637 -6.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0984 -5.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0694 -2.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0568 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2151 -4.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1857 -5.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2110 -0.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9418 -1.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6149 -2.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5379 -4.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4200 -5.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3248 -3.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0764 -3.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7685 -4.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2447 -1.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8771 -1.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6888 -2.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4062 -1.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0356 -4.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0152 -1.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2110 -3.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5379 -2.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8906 -2.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9353 -5.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1373 -4.8723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.0568 -2.5514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.6832 -1.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9325 -3.6298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.2373 -5.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2110 -1.4507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8071 -1.9504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.3474 -4.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4951 -1.2421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3672 -2.1415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.0872 -3.9456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3457 -2.9496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.6725 -3.4492 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0764 -2.9496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5379 -1.9504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.4906 -5.9029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3457 -1.9504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.2686 -1.9504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.8936 -3.9032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.8071 -2.9496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.5422 -5.5883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.4058 -3.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3673 -2.2386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.3405 -4.6096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6924 -6.8816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4803 -1.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3483 -3.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5543 -3.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4803 -3.4492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6725 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6738 -6.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0764 -1.9504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6725 -1.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5036 -2.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4032 -1.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9418 -3.4492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1912 -1.7095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6110 -3.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 -7.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4565 -5.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8573 -7.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8461 -6.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6119 -7.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 -3.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2452 -1.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2452 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7119 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8452 -6.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0342 -7.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6676 -7.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -7.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8376 -5.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5888 -4.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8186 -6.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0627 -5.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7553 -4.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5647 -3.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8452 -3.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2452 -6.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9154 -4.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3111 -7.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 -6.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2299 -6.9408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8572 -5.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8560 -6.7213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8054 -4.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1119 -2.4530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2452 -4.9549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8943 -6.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1445 -4.1703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9277 -3.8642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5031 -5.0106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8452 -2.4530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1119 -6.4561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9785 -3.9542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3785 -6.4561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6034 -5.6408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9785 -1.9526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1375 -6.0246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6451 -6.4561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1119 -5.4553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3512 -6.3058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8222 -4.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 -4.7802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3011 -5.9907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6535 -5.9559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9785 -0.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 -3.8067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 -5.3165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7119 -1.9526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9785 -6.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3574 -7.3066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1119 -3.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3785 -5.4553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3195 -4.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5118 -6.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9785 -4.9549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8912 -4.6679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 -5.0541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9457 -7.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4803 -0.4515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8158 -2.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4515 -6.9361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8452 -0.4515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9943 -5.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 4 27 1 0 0 0 0 6 29 1 0 0 0 0 9 53 1 0 0 0 0 10 54 1 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 26 1 0 0 0 0 14 32 2 0 0 0 0 15 16 1 0 0 0 0 15 27 2 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 19 29 2 0 0 0 0 19 35 1 0 0 0 0 20 33 1 0 0 0 0 21 36 1 0 0 0 0 21 38 1 0 0 0 0 22 37 1 0 0 0 0 22 39 1 0 0 0 0 23 34 1 0 0 0 0 23 47 1 0 0 0 0 24 32 1 0 0 0 0 24 55 1 0 0 0 0 25 2 1 1 0 0 0 26 3 1 6 0 0 0 26 42 1 0 0 0 0 27 42 1 0 0 0 0 28 5 1 1 0 0 0 28 43 1 0 0 0 0 29 40 1 0 0 0 0 30 7 1 6 0 0 0 30 41 1 0 0 0 0 30 56 1 0 0 0 0 31 8 1 6 0 0 0 31 44 1 0 0 0 0 31 57 1 0 0 0 0 32 48 1 0 0 0 0 33 16 1 6 0 0 0 33 61 1 0 0 0 0 34 20 1 6 0 0 0 34 58 1 0 0 0 0 35 46 1 0 0 0 0 35 48 1 6 0 0 0 36 41 1 0 0 0 0 36 53 1 6 0 0 0 37 44 1 0 0 0 0 37 54 1 6 0 0 0 38 56 1 0 0 0 0 38 60 1 1 0 0 0 39 57 1 0 0 0 0 39 59 1 1 0 0 0 40 45 1 0 0 0 0 40 49 1 1 0 0 0 41 50 1 1 0 0 0 42 59 1 6 0 0 0 43 25 1 6 0 0 0 43 62 1 0 0 0 0 44 60 1 1 0 0 0 45 48 1 1 0 0 0 45 55 1 0 0 0 0 46 51 2 0 0 0 0 46 58 1 0 0 0 0 47 18 1 6 0 0 0 47 61 1 0 0 0 0 47 62 1 0 0 0 0 48 52 1 6 0 0 0 49124 1 0 0 0 0 50125 1 0 0 0 0 52126 1 0 0 0 0 63 86 1 0 0 0 0 64 86 1 0 0 0 0 66 88 1 0 0 0 0 68 90 1 0 0 0 0 71114 1 0 0 0 0 72115 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 74 87 1 0 0 0 0 75 93 2 0 0 0 0 76 77 1 0 0 0 0 76 88 2 0 0 0 0 78 79 2 0 0 0 0 78 89 1 0 0 0 0 80 90 2 0 0 0 0 80 96 1 0 0 0 0 81 94 1 0 0 0 0 82 97 1 0 0 0 0 82 99 1 0 0 0 0 83 98 1 0 0 0 0 83100 1 0 0 0 0 84 95 1 0 0 0 0 84108 1 0 0 0 0 85 93 1 0 0 0 0 85116 1 0 0 0 0 87 65 1 1 0 0 0 87104 1 0 0 0 0 88104 1 0 0 0 0 89 67 1 6 0 0 0 89103 1 0 0 0 0 90101 1 0 0 0 0 91 69 1 1 0 0 0 91102 1 0 0 0 0 91117 1 0 0 0 0 92 70 1 1 0 0 0 92105 1 0 0 0 0 92118 1 0 0 0 0 93109 1 0 0 0 0 94 77 1 1 0 0 0 94122 1 0 0 0 0 95 81 1 1 0 0 0 95119 1 0 0 0 0 96107 1 0 0 0 0 96109 1 1 0 0 0 97102 1 0 0 0 0 97114 1 1 0 0 0 98105 1 0 0 0 0 98115 1 1 0 0 0 99117 1 0 0 0 0 99121 1 6 0 0 0 100118 1 0 0 0 0 100120 1 6 0 0 0 101106 1 0 0 0 0 101110 1 6 0 0 0 102111 1 6 0 0 0 103 86 1 1 0 0 0 103123 1 0 0 0 0 104120 1 1 0 0 0 105121 1 6 0 0 0 106109 1 6 0 0 0 106116 1 0 0 0 0 107112 2 0 0 0 0 107119 1 0 0 0 0 108 79 1 1 0 0 0 108122 1 0 0 0 0 108123 1 0 0 0 0 109113 1 1 0 0 0 110127 1 0 0 0 0 111128 1 0 0 0 0 113129 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	872.49
ALogP	-0.9868
MLogP	5.2
XLogP	2.278
HDA	14
HBD	3
Rotatable Bonds	21
TPSA	170.06
RO5 Violation	1