NPASS drugs

Drug Information

Drug ID:	NPD8430
Drug Name:	Mikamycin
Molecular Formula:	C45H54N8O10.C28H35N3O7
Canonical SMILES:	OC1=NC/C=C/C(=C/[C@@H](O)CC(=O)Cc2nc(C(=O)N3C(=CCC3)C(=O)O[C@@H]([C@@H](/C=C/1)C)C(C)C)co2)/C.CC[C@H]1N=C(O)[C@@H](N=C(c2ncccc2O)O)[C@@H](C)OC(=O)[C@@H](N=C([C@H]2N(C(=O)[C@@H](N(C(=O)[C@H]3N(C1=O)CCC3)C)Cc1ccc(cc1)N(C)C)CCC(=O)C2)O)c1ccccc1
Standard InCHI:	InChI=1S/C45H54N8O10.C28H35N3O7/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38;1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56);5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b;7-5+,10-9+,18-13+/t26-,31-,32+,33+,34+,36+,37+;19-,20-,26-/m11/s1
Standard InCHIKey:	YVMBAUWDIGJRNY-BESUKNQGSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8430

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	278
0.1-0.2	1487
0.2-0.3	8025
0.3-0.4	6451
0.4-0.5	10979
0.5-0.6	2097
0.6-0.7	1449
0.7-0.8	119
0.8-0.85	1
0.85-0.9	1
0.9-0.95	2
0.95-1	1

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	NPC186351
High Similarity	0.9268	NPC315804
High Similarity	0.9268	NPC313804
High Similarity	0.8732	NPC316403
Intermediate Similarity	0.8009	NPC220852
Intermediate Similarity	0.7982	NPC285343
Intermediate Similarity	0.7982	NPC24370
Intermediate Similarity	0.7982	NPC319232
Intermediate Similarity	0.7909	NPC314270
Intermediate Similarity	0.7851	NPC323752
Intermediate Similarity	0.7773	NPC314882
Intermediate Similarity	0.7748	NPC281049
Intermediate Similarity	0.7689	NPC313587
Intermediate Similarity	0.7689	NPC315893
Intermediate Similarity	0.7689	NPC316110
Intermediate Similarity	0.7672	NPC28945
Intermediate Similarity	0.766	NPC316224
Intermediate Similarity	0.7645	NPC478006
Intermediate Similarity	0.7632	NPC244536
Intermediate Similarity	0.7602	NPC315467
Intermediate Similarity	0.7571	NPC478009
Intermediate Similarity	0.7571	NPC478010
Intermediate Similarity	0.7565	NPC326363
Intermediate Similarity	0.7534	NPC478157
Intermediate Similarity	0.75	NPC477516
Intermediate Similarity	0.749	NPC161801
Intermediate Similarity	0.7467	NPC125597
Intermediate Similarity	0.7466	NPC478158
Intermediate Similarity	0.7456	NPC478141
Intermediate Similarity	0.7443	NPC472259
Intermediate Similarity	0.7436	NPC325976
Intermediate Similarity	0.7421	NPC478012
Intermediate Similarity	0.7421	NPC478011
Intermediate Similarity	0.7419	NPC314056
Intermediate Similarity	0.7414	NPC322135
Intermediate Similarity	0.7403	NPC34580
Intermediate Similarity	0.7403	NPC124920
Intermediate Similarity	0.7403	NPC118559
Intermediate Similarity	0.7403	NPC304307
Intermediate Similarity	0.7393	NPC284888
Intermediate Similarity	0.7391	NPC314176
Intermediate Similarity	0.7373	NPC313421
Intermediate Similarity	0.7371	NPC100547
Intermediate Similarity	0.7348	NPC64216
Intermediate Similarity	0.7339	NPC223409
Intermediate Similarity	0.7339	NPC95240
Intermediate Similarity	0.7336	NPC473317
Intermediate Similarity	0.7331	NPC478013
Intermediate Similarity	0.7328	NPC261251
Intermediate Similarity	0.7319	NPC323198
Intermediate Similarity	0.7311	NPC477586
Intermediate Similarity	0.7311	NPC477588
Intermediate Similarity	0.7311	NPC477590
Intermediate Similarity	0.7311	NPC477585
Intermediate Similarity	0.7308	NPC14288
Intermediate Similarity	0.729	NPC473763
Intermediate Similarity	0.729	NPC117244
Intermediate Similarity	0.7288	NPC182222
Intermediate Similarity	0.7284	NPC214142
Intermediate Similarity	0.7277	NPC321592
Intermediate Similarity	0.7277	NPC54803
Intermediate Similarity	0.7257	NPC317752
Intermediate Similarity	0.7257	NPC477549
Intermediate Similarity	0.7256	NPC471448
Intermediate Similarity	0.725	NPC473312
Intermediate Similarity	0.7236	NPC472435
Intermediate Similarity	0.7234	NPC477112
Intermediate Similarity	0.7227	NPC477589
Intermediate Similarity	0.7227	NPC477587
Intermediate Similarity	0.7227	NPC184225
Intermediate Similarity	0.7224	NPC153400
Intermediate Similarity	0.7218	NPC472436
Intermediate Similarity	0.7215	NPC33064
Intermediate Similarity	0.7215	NPC245055
Intermediate Similarity	0.7212	NPC318299
Intermediate Similarity	0.7207	NPC214827
Intermediate Similarity	0.7207	NPC314930
Intermediate Similarity	0.7197	NPC82472
Intermediate Similarity	0.7195	NPC476874
Intermediate Similarity	0.719	NPC271792
Intermediate Similarity	0.717	NPC294951
Intermediate Similarity	0.7163	NPC469938
Intermediate Similarity	0.7163	NPC279871
Intermediate Similarity	0.7156	NPC162860
Intermediate Similarity	0.7131	NPC89987
Intermediate Similarity	0.7115	NPC137627
Intermediate Similarity	0.7111	NPC475024
Intermediate Similarity	0.7105	NPC151781
Intermediate Similarity	0.7105	NPC316181
Intermediate Similarity	0.7105	NPC74562
Intermediate Similarity	0.7101	NPC141053
Intermediate Similarity	0.7098	NPC472286
Intermediate Similarity	0.7098	NPC472287
Intermediate Similarity	0.7091	NPC472284
Intermediate Similarity	0.7083	NPC3715
Intermediate Similarity	0.7082	NPC216612
Intermediate Similarity	0.7067	NPC54420
Intermediate Similarity	0.7062	NPC269750
Intermediate Similarity	0.7062	NPC194671
Intermediate Similarity	0.7061	NPC251036
Intermediate Similarity	0.7061	NPC75634
Intermediate Similarity	0.7056	NPC295158
Intermediate Similarity	0.7054	NPC41679
Intermediate Similarity	0.7054	NPC474183
Intermediate Similarity	0.7049	NPC472434
Intermediate Similarity	0.7045	NPC181081
Intermediate Similarity	0.704	NPC182507
Intermediate Similarity	0.704	NPC57398
Intermediate Similarity	0.7035	NPC477111
Intermediate Similarity	0.7035	NPC287208
Intermediate Similarity	0.7031	NPC54744
Intermediate Similarity	0.7031	NPC250448
Intermediate Similarity	0.7027	NPC315491
Intermediate Similarity	0.7027	NPC45459
Intermediate Similarity	0.7013	NPC27041
Intermediate Similarity	0.7012	NPC15801
Intermediate Similarity	0.7009	NPC320394
Intermediate Similarity	0.7009	NPC207851
Intermediate Similarity	0.7009	NPC476098
Intermediate Similarity	0.7008	NPC75179
Intermediate Similarity	0.7005	NPC473305
Intermediate Similarity	0.7005	NPC163961
Intermediate Similarity	0.7004	NPC33949
Intermediate Similarity	0.7	NPC237740
Remote Similarity	0.6987	NPC472098
Remote Similarity	0.6987	NPC328924
Remote Similarity	0.6986	NPC253810
Remote Similarity	0.6986	NPC230403
Remote Similarity	0.6985	NPC196449
Remote Similarity	0.6985	NPC314222
Remote Similarity	0.6982	NPC160127
Remote Similarity	0.6982	NPC123395
Remote Similarity	0.6982	NPC50997
Remote Similarity	0.697	NPC74969
Remote Similarity	0.697	NPC469928
Remote Similarity	0.697	NPC322064
Remote Similarity	0.6968	NPC473814
Remote Similarity	0.6968	NPC78767
Remote Similarity	0.6962	NPC476491
Remote Similarity	0.6962	NPC323244
Remote Similarity	0.6955	NPC93390
Remote Similarity	0.6953	NPC269270
Remote Similarity	0.6947	NPC317373
Remote Similarity	0.6946	NPC476451
Remote Similarity	0.6944	NPC94752
Remote Similarity	0.6942	NPC184680
Remote Similarity	0.6942	NPC59779
Remote Similarity	0.6942	NPC471177
Remote Similarity	0.6942	NPC124542
Remote Similarity	0.6937	NPC212213
Remote Similarity	0.6937	NPC474916
Remote Similarity	0.6933	NPC317572
Remote Similarity	0.6931	NPC284348
Remote Similarity	0.693	NPC145178
Remote Similarity	0.693	NPC475350
Remote Similarity	0.693	NPC14877
Remote Similarity	0.6923	NPC41717
Remote Similarity	0.6923	NPC54066
Remote Similarity	0.6923	NPC14686
Remote Similarity	0.6923	NPC471891
Remote Similarity	0.6919	NPC159767
Remote Similarity	0.6919	NPC155506
Remote Similarity	0.6919	NPC26108
Remote Similarity	0.6916	NPC53344
Remote Similarity	0.6914	NPC470784
Remote Similarity	0.6914	NPC470785
Remote Similarity	0.6913	NPC111732
Remote Similarity	0.691	NPC49195
Remote Similarity	0.6905	NPC230611
Remote Similarity	0.6903	NPC470500
Remote Similarity	0.6903	NPC47059
Remote Similarity	0.6903	NPC165349
Remote Similarity	0.6903	NPC329708
Remote Similarity	0.6903	NPC118832
Remote Similarity	0.6903	NPC327592
Remote Similarity	0.6903	NPC264166
Remote Similarity	0.6903	NPC274291
Remote Similarity	0.6902	NPC152620
Remote Similarity	0.6901	NPC272549
Remote Similarity	0.69	NPC5145
Remote Similarity	0.6898	NPC72905
Remote Similarity	0.6897	NPC330009
Remote Similarity	0.6897	NPC477110
Remote Similarity	0.6892	NPC90229
Remote Similarity	0.6889	NPC193761
Remote Similarity	0.6889	NPC328318
Remote Similarity	0.6889	NPC328596
Remote Similarity	0.6889	NPC211813
Remote Similarity	0.6887	NPC203754
Remote Similarity	0.6887	NPC150048
Remote Similarity	0.6884	NPC143533
Remote Similarity	0.6878	NPC135950
Remote Similarity	0.6878	NPC289299
Remote Similarity	0.6878	NPC57994
Remote Similarity	0.6878	NPC116573
Remote Similarity	0.6875	NPC475969
Remote Similarity	0.6875	NPC471178
Remote Similarity	0.6875	NPC475859
Remote Similarity	0.6872	NPC477113
Remote Similarity	0.6872	NPC306804

Drug Structure

NPD8430 OpenBabel08211713022D 107114 0 0 1 0 0 0 0 0999 V2000 7.9243 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0457 -4.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6284 -11.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2336 -10.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8699 -4.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1943 -1.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5164 -9.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1207 -8.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4838 -9.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2096 -7.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5616 -1.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6925 -8.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0556 -9.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8622 -2.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3064 -7.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3471 -7.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7419 -8.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6426 -8.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0374 -9.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7100 -8.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9739 -7.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5888 -1.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7047 -7.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8058 -5.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0252 -8.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0172 -4.8469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3968 -7.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6599 -8.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9878 -9.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8703 -9.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3861 -2.0964 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0752 -2.9213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0199 -7.7550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8555 -5.6237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1674 -6.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2247 -3.8965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2317 -7.3840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9318 -5.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0662 -7.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7295 -3.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7928 -4.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3583 -2.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6339 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4944 -6.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5495 -6.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 -6.0626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4770 -2.4425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3215 -3.5354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1020 -7.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2833 -10.4650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9037 -4.6521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2882 -2.3495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8596 -7.2639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8757 -10.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 -5.9422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0984 -8.9189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9925 -2.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8896 -4.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4866 -1.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5113 -3.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3259 -7.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7532 -7.2491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1296 -5.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5264 -9.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8453 -8.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2334 -4.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7892 -9.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3975 -6.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9873 -4.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1717 -5.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4753 -5.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4129 -8.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4128 -8.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8779 -7.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3281 -3.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5307 -3.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8503 -1.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7464 -1.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5986 -2.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8614 -8.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2172 -4.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3699 -8.3058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0889 -2.5250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.7586 -1.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4570 -2.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4997 -5.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4435 -8.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7403 -1.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2126 -7.7667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.0523 -3.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3185 -6.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5772 -7.8722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6668 -1.7893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4087 -4.1415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3424 -1.8590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4669 -0.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0660 -9.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9299 -2.7264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2686 -6.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7403 -2.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8786 -7.0202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 -6.5439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2725 -9.4329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1737 -1.4745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 -4.9794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3923 -2.1725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0749 -9.4351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 3 50 1 0 0 0 0 4 50 1 0 0 0 0 5 51 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 15 2 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 28 2 0 0 0 0 13 28 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 27 2 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 29 2 0 0 0 0 19 29 1 0 0 0 0 20 23 1 0 0 0 0 20 30 1 0 0 0 0 21 46 2 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 25 30 1 0 0 0 0 26 2 1 6 0 0 0 26 36 1 0 0 0 0 26 63 1 0 0 0 0 29 50 1 0 0 0 0 30 54 2 0 0 0 0 31 6 1 6 0 0 0 31 42 1 0 0 0 0 31 47 1 0 0 0 0 32 14 1 1 0 0 0 32 43 1 0 0 0 0 32 52 1 0 0 0 0 33 25 1 1 0 0 0 33 39 1 0 0 0 0 33 53 1 0 0 0 0 34 24 1 1 0 0 0 34 44 1 0 0 0 0 34 51 1 0 0 0 0 35 38 2 0 0 0 0 35 55 1 0 0 0 0 36 40 1 0 0 0 0 36 48 1 6 0 0 0 37 28 1 1 0 0 0 37 45 1 0 0 0 0 37 49 1 0 0 0 0 38 41 1 0 0 0 0 38 46 1 0 0 0 0 39 49 2 3 0 0 0 39 56 1 0 0 0 0 40 47 2 3 0 0 0 40 57 1 0 0 0 0 41 48 2 3 0 0 0 41 58 1 0 0 0 0 42 52 1 0 0 0 0 42 59 2 0 0 0 0 43 51 1 0 0 0 0 43 60 2 0 0 0 0 44 53 1 0 0 0 0 44 61 2 0 0 0 0 45 62 2 0 0 0 0 45 63 1 0 0 0 0 55102 1 0 0 0 0 56103 1 0 0 0 0 57104 1 0 0 0 0 58105 1 0 0 0 0 64 80 1 0 0 0 0 65 80 1 0 0 0 0 66 81 1 0 0 0 0 68 70 2 0 0 0 0 68 74 1 0 0 0 0 69 71 1 0 0 0 0 69 75 1 0 0 0 0 70 81 1 0 0 0 0 71 86 2 0 0 0 0 72 73 2 0 0 0 0 72 82 1 0 0 0 0 73 87 1 0 0 0 0 74 92 1 0 0 0 0 75 94 1 0 0 0 0 76 81 2 0 0 0 0 76 83 1 0 0 0 0 77 83 1 0 0 0 0 77 84 1 0 0 0 0 78 84 1 0 0 0 0 78 88 1 0 0 0 0 79 85 2 0 0 0 0 79100 1 0 0 0 0 82 67 1 6 0 0 0 82 89 1 0 0 0 0 83 95 1 1 0 0 0 84 96 2 0 0 0 0 85 90 1 0 0 0 0 85 93 1 0 0 0 0 86 91 1 0 0 0 0 86 94 1 0 0 0 0 87 92 2 3 0 0 0 87 97 1 0 0 0 0 88 93 2 0 0 0 0 88100 1 0 0 0 0 89 80 1 6 0 0 0 89101 1 0 0 0 0 90 94 1 0 0 0 0 90 98 2 0 0 0 0 91 99 2 0 0 0 0 91101 1 0 0 0 0 95106 1 0 0 0 0 97107 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	866.40
ALogP	-4.2435
MLogP	4.43
XLogP	3.53
HDA	17
HBD	4
Rotatable Bonds	16
TPSA	238.43
RO5 Violation	1