Protein sequence
Chain A:
TRKTXTLTDXLKNTXRLKLXSLRWISDHEXLXKQENNILVFNAEXGNSSVFLENSTFDEFGHSINDXSISPDGQFILLEXNXVKQWRHSXTASXDIXDLNKRQLITEERIPNNTQWVTWSPVGHKLAXVWNNDIXVKIEPNLPSXRITWTGKEDIIIXNGITDWVXEEEVFSAXSSALWWSPNGTFLAXAQFNDTEVPLLIEXSFXSDESLQXPKTVRVPXPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHXLCDVTWATQERISLQWLRRIQNXSVMDICDXDESSGRWNCLVARQHIEMSTTGWVGRFRRPSEPHFTLDGNSFXKIISNEEGXRHICXFQIDKKDCTFITKGTWEVIGIEALTSDXLXXISNEXKGMPGGRNLXKIQLSDXTKVTCLSCELNPERCQXXSVSFSKEAKXXQLRCSGPGLPLXTLHSSSVNDKGLRVLEDNSALDKMMLQNVQMPSKKLDFIILNETKFWXQMILPPHFDKSKKXPLLLDVXAGPCSQKADTVFRLNWATXLASTENIIVASFDGRGSGXQGDKIMHAIINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSXGGXVTSMVLGSGSGVFKCGIAVAPVSRWEXXDSVXTERXMGLPTPEDNLDHXRNNSTVMSRAENFKQVEXLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWXTDEDHGIASSTAHQHIXTHMSHFIKQCFSLP

Docking Ligand Ranking
De NovoRankLigand NameSCORESCORE
RB_PEN
SCORE
NORM_HEVATOMS
SCORE
NORM_CRT_HEVATOMS
SCORE
NORM_WEIGHT
SCORE
NORM_CRT_WEIGHT
SCORE
RB_PEN_NORM_CRT_HEVATOMS
SCORE
NORM_CONTACT
11-pentadecanol-72.9848-44.9848-4.56155-28.964-0.31954-11.9398-17.8522-4.29322
2lobetyol-72.3756-52.3756-4.25739-28.1477-0.308922-11.7403-20.3694-4.02086
3(3S)-1-(3_4-Dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol-71.5202-51.5202-3.25092-25.5243-0.239706-10.7032-18.3867-3.10957
4(8E)-1_8-hepatadecadiene-4_6-diyene-3_10-diol-71.0516-45.0516-3.73956-26.627-0.270799-11.0985-16.8834-3.55258
5panaxynol-70.7532-46.7532-3.93073-26.9974-0.287174-11.2861-17.8397-3.72385
6adonitol-70.6057-52.6057-7.06057-32.7723-0.464066-13.2257-24.4174-5.04327
7trans-sulfuric_acid_allyl_ester_3-allylsulfanyl-allyl_ester-70.5462-52.5462-4.70308-28.6051-0.281822-11.1937-21.3064-4.70308
8Tridecanol-70.4236-46.4236-5.03026-29.2197-0.351496-12.0352-19.2618-4.69491
9(1R_7R)-1_12-dihyroxybisabola-3_10-diene-69.9238-55.9238-4.11317-27.1942-0.293356-11.2776-21.7494-3.88466
10trans-sulfurous_acid_allyl_ester_3-allylsufanyl-allyl_ester-69.7769-51.7769-4.98407-28.9514-0.297782-11.3181-21.4829-4.98407
11panaxydol-69.417-47.417-3.65353-26.0145-0.266617-10.8711-17.7698-3.47085
121-dodecanol-68.7578-46.7578-5.28906-29.242-0.369015-12.0382-19.8856-4.91127
13[E]-2-tridecen-1-ol-68.4826-46.4826-4.89161-28.4143-0.345282-11.743-19.2862-4.56551
14(3R)-2-hydroxymethylbutane-1_2_3_4-tetrol-68.4636-50.4636-6.84636-31.778-0.449986-12.8245-23.4231-4.56424
15[E]4-Hexadecen-6-yne-68.029-46.029-4.25181-26.9973-0.308684-11.2625-18.2666-4.25181
16(2S_7S)-(2)-Octane-1_2_7_8-tetrol-67.9694-45.9694-5.66411-29.6884-0.381371-12.0779-20.079-4.53129
17Mannitol-67.7611-45.7611-5.64676-29.5974-0.371962-11.9533-19.988-3.98594
18PQ-2-67.3723-43.3723-3.36861-24.8202-0.243783-10.3432-15.9785-3.2082
19tridecanal-67.2623-45.2623-4.80445-27.908-0.33913-11.5337-18.7799-4.80445
20panaxyol-67.1931-45.1931-3.73295-25.639-0.274974-10.7477-17.2444-3.53648
21D-mannitol-66.9911-44.9911-5.58259-29.2611-0.367736-11.8174-19.6517-3.72173
22D-glucose-66.782-46.782-5.56516-29.1697-0.37069-11.8243-20.4339-3.92835
232-decen-1-ol-66.6517-50.6517-6.05925-29.9696-0.426544-12.3745-22.7753-5.55431
24panaxytriol-66.633-38.633-3.33165-24.5478-0.239362-10.205-14.2325-3.02877
252-amino-2-deoxyglucose-66.5529-46.5529-5.54608-29.0697-0.371443-11.8053-20.3339-3.69739
26alpha-D-glucose-66.2039-54.2039-5.51699-28.9172-0.367481-11.722-23.6757-4.13775
273_7-dimethyloct-3(10)-ene-1_2_6_7-tetrol-65.8509-45.8509-4.70364-27.3224-0.322388-11.1815-19.0242-3.87358
28methyl_laurate-65.7158-43.7158-4.38105-26.6464-0.306599-10.9809-17.7259-4.38105
2913-hydroxy-(9E_11E)-octadecadienoic_acid-65.6412-35.6412-3.12577-23.7923-0.22219-9.85582-12.9185-2.98369
30methyl_2-tridecenoate-65.6384-43.6384-4.1024-26.0486-0.289989-10.7704-17.3179-4.1024
31tridecanoic_acid-65.6184-43.6184-4.37456-26.6069-0.307591-10.9818-17.6864-4.37456
32tetradecanol-65.5924-39.5924-4.37283-26.5964-0.305964-10.9595-16.0539-4.09953
332-deoxy-D-ribitol-65.5519-49.5519-7.28355-31.5141-0.481483-12.7424-23.8221-5.46266
34falcarinol-65.4135-43.4135-3.63408-24.9599-0.267691-10.463-16.5653-3.63408
35dodecanal-65.1366-45.1366-5.01051-27.702-0.353404-11.4457-19.1962-5.01051
362-undecanol-65.1289-47.1289-5.42741-28.4477-0.377993-11.7043-20.5854-5.00992
37hexadecanal-65.0918-37.0918-3.82893-25.3149-0.270747-10.4682-14.4254-3.82893
381-hexadecyne-64.8473-38.8473-4.05296-25.7347-0.29158-10.7032-15.4166-4.05296
39noradrenaline-64.7679-52.7679-5.39733-28.29-0.382839-11.7106-23.0485-3.80988
40nonyl_acetate-64.7298-46.7298-4.97922-27.529-0.347476-11.3339-19.8737-4.97922
418-oxogeraniol-64.4783-52.4783-5.3732-28.1635-0.38328-11.6801-22.922-4.95987
42alpha-iso-cubebenol-64.3818-58.3818-4.02386-25.5499-0.29219-10.6593-23.1688-3.78716
43cis-8__9-epoxy-heptadeca-1-ene-11__13-diyne-10-ol-64.3252-42.3252-3.38554-24.1063-0.247061-10.0737-15.8616-3.21626
441-decanol-64.3129-46.3129-5.84663-28.9179-0.406334-11.8894-20.8243-5.35941
452-phenylethyl-6-D-glucopyranosid-64.0075-46.0075-3.20037-23.5805-0.225141-9.73431-16.9493-2.90943
46phellodenol-B-63.965-55.965-4.26434-25.9366-0.310224-10.8273-22.6927-3.76265
472-dodecanone-63.9581-45.9581-4.91985-27.2007-0.34701-11.2386-19.5455-4.91985
482_6-nonadienol-63.9509-51.9509-6.39509-29.6834-0.456082-12.3096-24.1135-5.81372
49Ajoene-63.9222-47.9222-4.91709-27.1855-0.272727-10.3676-20.3809-4.91709
50decanoyl_acetaldehyde-63.9149-43.9149-4.56535-26.5191-0.322321-10.9605-18.2209-4.56535
511-Deoxy-D-lyxitol-63.7986-49.7986-7.08874-30.6712-0.468605-12.4016-23.9407-4.90759
5211-hexadecenoic_acid-63.4557-37.4557-3.52532-24.2129-0.250425-10.0278-14.292-3.52532
53undecanal-63.4485-45.4485-5.28737-27.7137-0.3726-11.4471-19.8514-5.28737
541-(4-hydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-one-63.4206-47.4206-3.02003-22.9874-0.226219-9.69014-17.1881-2.88275
556_7-dihydroxy-2-(2-phenylethyl)-5_6_7_8-tetrahydrochromone-63.4182-53.4182-3.01991-22.9866-0.221499-9.62202-19.362-2.75731
56demethoxy-[6]-gingerol-63.349-41.349-3.33416-23.7404-0.239639-9.87064-15.4958-3.01662
571_7-diphenyl-5-heptene-3-one-63.3095-49.3095-3.16547-23.3234-0.239491-9.86451-18.1658-3.16547
58methyl_undecanoate-63.286-43.286-4.52043-26.2582-0.315937-10.8161-17.9599-4.52043
59alpha-D-fructofuranose-63.263-49.263-5.27191-27.6326-0.351157-11.2013-21.5176-3.95394
605-hydroxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone-63.0967-43.0967-2.86803-22.5181-0.211474-9.44258-15.3805-2.74334
61dodecene-63.0652-45.0652-5.25543-27.5462-0.374692-11.4222-19.684-5.25543
622-Nonen-1-ol-63.0366-49.0366-6.30366-29.259-0.44319-12.0761-22.7608-5.7306
635-trihydroxybibenzyl-63.0174-51.0174-3.7069-24.5082-0.273689-10.2816-19.8412-3.3167
64dihydrocaffeic_acid_(DHCA)-63.0066-53.0066-4.84666-26.7961-0.347792-11.1352-22.5432-4.20044
65Tridecane-62.9535-42.9535-4.84257-26.7735-0.341482-11.0612-18.2677-4.84257
66D-threitol-62.942-48.942-7.86775-31.471-0.515411-12.6866-24.471-5.24516
67myristic_acid-62.942-38.942-3.93387-24.9785-0.276843-10.3127-15.4541-3.93387
682-hexadecenoic_acid-62.923-36.923-3.49572-24.0096-0.248323-9.94363-14.0888-3.49572
693_5-dihydroxy-2-methoxy_bibenzyl-62.8726-50.8726-3.49292-23.9904-0.257381-10.0577-19.4115-3.14363
704-tridecanone-62.6356-42.6356-4.47397-25.9883-0.315803-10.7404-17.6901-4.47397
712-phenylethyl_beta-D-glucopyranoside-62.6178-44.6178-3.13089-23.0686-0.220253-9.52296-16.4373-2.72251
721-dodecyne-62.5926-44.5926-5.21605-27.3398-0.376393-11.3823-19.4776-5.21605
73methyl_2-undecenoate-62.5691-44.5691-4.46922-25.9608-0.315534-10.7297-18.4923-4.46922
74butyl_caprylate-62.5446-42.5446-4.46747-25.9506-0.312236-10.6894-17.6523-4.46747
753-methylene-undecane-62.5367-46.5367-5.21139-27.3154-0.371552-11.3265-20.3268-5.21139
762-Octenal_2-butyl-62.475-46.475-4.80577-26.57-0.342712-11.0183-19.7654-4.80577
77heptadeca-1-ene-9_10-epoxy-4_6-diyne-3_8-diol-62.471-38.471-3.28795-23.4114-0.238096-9.7582-14.4173-3.12355
78patchenol-62.4268-44.4268-4.45906-25.9017-0.304147-10.583-18.4333-3.46815
79erythritol-62.4111-48.4111-7.80139-31.2055-0.511063-12.5796-24.2055-5.67374
803_5-dihydroxy_bibenzyl-62.2842-52.2842-3.89276-24.7175-0.290705-10.4089-20.749-3.46023
81decyl_acetate-62.2482-42.2482-4.4463-25.8276-0.310756-10.6388-17.5293-4.4463
82beta-D-fructofuranose-62.2254-48.2254-5.18545-27.1794-0.345397-11.0175-21.0644-3.88909
832-dodecenoic_acid-62.2246-44.2246-4.44461-25.8178-0.3154-10.6888-18.3494-4.44461
84(+)-citronellol-62.1264-50.1264-5.64785-27.9348-0.397584-11.5344-22.5391-5.1772
85methyl_2-dodecenoate-62.1201-42.1201-4.14134-25.1885-0.292575-10.4128-17.0789-4.14134
86undecanoic_acid-62.0657-44.0657-4.77428-26.3959-0.334987-10.887-18.7407-4.77428
87pentadecanoic_acid-61.9664-35.9664-3.64508-24.0994-0.256715-9.95225-13.9877-3.64508
88cis-4-hexadecenoic_acid-61.963-35.963-3.44239-23.6433-0.244534-9.79193-13.7225-3.44239
89Pentadecanal-61.9289-35.9289-3.87055-24.5765-0.27355-10.1611-14.2584-3.87055
90decanoic_acid_methyl_ester-61.7941-43.7941-4.7534-26.2805-0.331717-10.8198-18.6252-4.7534
91Tetradecane-61.7176-39.7176-4.4084-25.6075-0.311108-10.5822-16.4794-4.4084
92olibanumol_C-61.6663-53.6663-5.13886-26.9352-0.362223-11.1265-23.4409-4.40474
93(5R)-5-hydroxy-1_7-diphenylheptan-3-one-61.6353-43.6353-2.93501-22.3403-0.218282-9.39489-15.816-2.8016
94geranyl_isovalerate-61.6281-45.6281-3.62518-23.9678-0.258553-9.9396-17.7453-3.62518
95octopamine-61.5103-51.5103-5.59184-27.6577-0.401561-11.4961-23.1613-4.10068
962-undecenoic_acid-61.4826-45.4826-4.72943-26.148-0.33549-10.8242-19.3433-4.72943
979-hydroxy-(10E)-octadecenoic_acid-61.4752-29.4752-2.92739-22.2823-0.206678-9.2094-10.6836-2.79433
98aglycone_geniposidic_acid-61.3938-53.3938-4.09292-24.894-0.290707-10.3094-21.6501-3.6114
99methyl_tridecanoate-61.3426-37.3426-3.83391-24.3438-0.268618-10.0358-14.8194-3.83391
1002-decanol-61.2828-45.2828-5.57117-27.5555-0.38719-11.3292-20.3612-5.1069
101(E)-9-methyl-2-undecene-61.2478-47.2478-5.10398-26.7524-0.363894-11.0931-20.6374-5.10398
1022-tridecanone-61.223-41.223-4.37307-25.4022-0.30868-10.4981-17.104-4.37307
103(1E)-1-octenyl_acetate-61.2175-47.2175-5.10146-26.7392-0.359587-11.0455-20.6242-5.10146
1043_7-Dimethyl-2_6-octadien-1-ol-61.1783-51.1783-5.56167-27.5085-0.396634-11.4076-23.012-5.09819
1052-(3_4-dihydroxyphenyl)_ethanol-61.1565-51.1565-5.55968-27.4987-0.396708-11.4056-23.0022-4.36832
106(E)-2-Tetradecene-61.1305-41.1305-4.36647-25.3639-0.311313-10.5173-17.0656-4.36647
107tetradecanal-61.1187-37.1187-4.07458-24.7824-0.287802-10.2443-15.0509-4.07458
1082-Undecanone-61.0844-45.0844-5.09036-26.681-0.358716-11.0206-19.6924-5.09036
1098-acetoxycentellynol-61.0766-39.0766-3.05383-22.5008-0.222626-9.39958-14.3959-3.05383
110cinnamyl_acetate-61.0676-53.0676-4.69751-25.9715-0.346569-10.8927-22.5691-4.69751
111dopa-61.0222-49.0222-4.35873-25.3189-0.311052-10.5019-20.34-3.58954
112[6]-gingerol-60.98-36.98-2.90381-22.1028-0.207149-9.16683-13.4038-2.77182
113(Z)-3-hexenyl_tiglate-60.9249-48.9249-4.68653-25.9108-0.334286-10.7457-20.8073-4.68653
114Hexadecane-60.8836-34.8836-3.80523-24.1617-0.268883-9.98899-13.8436-3.80523
115glucoside_salidroside-60.8116-40.8116-2.89579-22.0418-0.202503-9.08102-14.7926-2.53382
116(1R_2S)-norephedrine-60.8018-52.8018-5.52743-27.3392-0.402118-11.4129-23.742-4.34298
117senkyunolide_H-60.7713-52.7713-3.7982-24.1171-0.271-10.0028-20.9423-3.37618
118ethyl_alpha-D-fructofuranoside-60.7666-44.7666-4.34047-25.2129-0.291855-10.2526-18.5742-3.5745
119dodecanoic_acid-60.7631-40.7631-4.34022-25.2114-0.304876-10.4024-16.9131-4.34022
1204-((E)-3-ethoxyprop-1-enyl)-2-methoxyphenol-60.7303-48.7303-4.04869-24.6249-0.291625-10.2458-19.7592-4.04869
121Dodecane-60.7075-42.7075-5.05896-26.5164-0.356415-10.9517-18.6542-5.05896
1224-methyl-1-heptanol-60.6825-48.6825-6.7425-29.1731-0.465985-11.972-23.4041-6.06825
1235-(alpha-D-glucopyranosyloxymethyl)-2-furancarboxaldehyde-60.534-42.534-3.0267-22.3009-0.210007-9.16383-15.6696-2.75154
1242-Nonanol-60.4802-46.4802-6.04802-28.0724-0.419274-11.5321-21.5742-5.4982
125Ethyl_octanoate-60.4201-44.4201-5.03501-26.3909-0.35075-10.8589-19.4023-5.03501
126[E_E]-1_3_5-Undecatriene-60.258-48.258-5.478-27.0947-0.401041-11.3346-21.699-5.478
1271-heptanol-60.2375-48.2375-7.52969-30.1187-0.518404-12.3443-24.1187-6.69305
128beta-sinensal-60.2092-44.2092-3.76307-23.894-0.275777-9.9991-17.5444-3.76307
129cyclopentaneundecanoic_acid-60.1671-38.1671-3.34262-22.9581-0.237447-9.50813-14.5635-3.34262
1302-Phenylethyl_acetate-60.1501-52.1501-5.01251-26.273-0.366331-10.9845-22.7786-5.01251
1312-(3_4-dihydroxyphenyl)_ethyl-O-beta-D-glucopyranosidel-60.1427-38.1427-2.73376-21.4639-0.190145-8.82707-13.6125-2.31318
1328Z-decaene-4_6-diyne-1-O-beta_-D-glucopyranoside-60.0694-38.0694-2.73043-21.4377-0.193562-8.87243-13.5863-2.31036
1332-tridecenoic_acid-60.0631-40.0631-4.00421-24.3544-0.284237-10.084-16.2448-4.00421
134hydroxy-beta-sanshool-60.0412-42.0412-3.16006-22.5008-0.227973-9.36686-15.7552-3.00206
135tetradecyl-oxirane-59.9613-33.9613-3.52713-23.3196-0.249406-9.6431-13.2079-3.52713
136(s)-trans-nerolidol-59.8478-43.8478-3.74049-23.7506-0.269151-9.87864-17.401-3.52046
1377-shogaol-59.8288-37.8288-2.84899-21.6855-0.206031-9.03478-13.7114-2.84899
1382-(4hydroxy-3-methoxyphenyl)ethyl_acetate-59.8092-47.8092-3.98728-24.2514-0.284505-10.0587-19.3857-3.98728
139ethyl_beta_-D-glucopyranoside-59.7988-45.7988-4.27134-24.8113-0.287207-10.0893-19.0025-3.51757
140dopamine-59.7914-49.7914-5.43558-26.8849-0.39034-11.1748-22.3884-4.27082
141capillin-59.7844-55.7844-4.5988-25.4257-0.35547-10.8308-23.7246-4.5988
1424-(4-hydroxyphenyl)-2-butanone-59.7428-51.7428-4.97857-26.0951-0.363851-10.9102-22.6008-4.5956
143demethoxy-[6]-shogaol-59.7329-39.7329-3.14384-22.3853-0.229422-9.35451-14.8901-2.98664
1443-(4-hydroxyphenyl)-1-propanal-59.7022-51.7022-5.42747-26.8448-0.397564-11.2321-23.2476-4.97518
145pellitorin-59.6932-43.6932-3.73083-23.6893-0.267263-9.83852-17.3397-3.73083
1461-octanol-59.6392-45.6392-6.62658-28.6715-0.457974-11.7662-21.941-5.96392
1471-nonanol-59.6318-43.6318-5.96318-27.6786-0.413392-11.3703-20.2521-5.42107
14813-octadecenoic_acid-59.5205-29.5205-2.97603-21.9276-0.211483-9.08245-10.8755-2.97603
149Ethyl_cinnamate-59.5101-51.5101-4.5777-25.3091-0.33773-10.6149-21.9067-4.5777
1502-(3_4-dihydroxyphenyl)-1_3-benzodioxole-5-aldehyde-59.5059-51.5059-3.13189-22.3002-0.230447-9.34466-19.3022-2.83362
151octanol_acetate-59.4928-43.4928-4.95773-25.9859-0.345366-10.6923-18.9972-4.95773
152beta-phenyl_ethyl_alcohol-59.4888-53.4888-6.60986-28.5992-0.486974-11.9892-25.7147-5.94888
153(E)-2-decenal-59.4855-45.4855-5.40777-26.7473-0.385659-11.092-20.4523-5.40777
1546_7-dihydroxy-indan-4-carbaldehyde-59.4673-53.4673-4.57441-25.2909-0.333749-10.568-22.7391-3.96449
155batatansin_III-59.3906-47.3906-3.29948-22.6618-0.243127-9.50072-18.0829-3.12582
156Ethyl-benzenmethanol-59.3575-53.3575-5.93575-27.5513-0.435856-11.5371-24.7664-5.39614
1573-methylpentadecane-59.352-35.352-3.7095-23.5539-0.262119-9.7377-14.0295-3.7095
1581-decen-3-one-59.3232-45.3232-5.39302-26.6743-0.384606-11.0617-20.3793-5.39302
159heptadecane-59.311-31.311-3.48888-23.0667-0.246659-9.53796-12.1772-3.48888
160undecane-59.3051-43.3051-5.39138-26.6662-0.379427-11.0096-19.4719-5.39138
161caffeic_acid_methyl_ester-59.2883-49.2883-4.23488-24.5995-0.305327-10.2385-20.4504-3.95256
162alpha-sinensal-59.2828-45.2828-3.70518-23.5264-0.271534-9.84526-17.9705-3.70518
1636-methyl-1-heptanol-59.2438-47.2438-6.58265-28.4815-0.454938-11.6882-22.7125-5.92438
164hexenyl_benzoate-59.2199-47.2199-3.948-24.0125-0.289927-10.0556-19.1467-3.948
1655-hydroxy-1_7-diphenyl-6-heptene-3-one-59.2133-43.2133-2.81968-21.4625-0.211212-9.0473-15.6631-2.69151
1662-acetamido-2-deoxy-D-glucose-59.1878-39.1878-3.94585-23.9995-0.267564-9.78657-15.8899-2.95939
167pantothenic_acid-59.1228-43.1228-3.94152-23.9731-0.270922-9.82015-17.4854-3.2846
168caffeic_acid_ethyl_ester-59.0647-47.0647-3.93765-23.9496-0.283684-9.96545-19.0838-3.69154
1693-Methyl-tridecane-59.0082-39.0082-4.21487-24.4833-0.297451-10.1177-16.185-4.21487
170Octopamine-58.8731-48.8731-5.3521-26.4719-0.384344-11.0032-21.9755-4.20522
171methyl_(4-hydroxy)_phenylacetate-58.8286-50.8286-4.90239-25.6958-0.354027-10.7005-22.2015-4.52528
1722-Propyl-phenol-58.804-52.804-5.8804-27.2944-0.431792-11.4296-24.5095-5.34582
173D-glucuronic_acid-58.7933-40.7933-4.52256-25.0042-0.30442-10.1713-17.349-3.67458
174[Z]-beta-terpineol-58.7813-54.7813-5.34375-26.4307-0.381093-10.9606-24.6321-4.89844
1759-cyclopropyl-nonanoate-58.7803-38.7803-3.91868-23.8342-0.276845-9.85295-15.7246-3.91868
1762_6-dimethyl-2_7-octadiene-1_6-diol-58.7355-44.7355-4.89463-25.6551-0.345008-10.5977-19.54-4.1954
177capric_aldehyde-58.7287-42.7287-5.33897-26.407-0.37584-10.9035-19.2127-5.33897
178nerol-58.7264-48.7264-5.33877-26.406-0.380737-10.9504-21.9096-4.89387
179cis-2-Methyl-5-(1-methylethenyl)-2-cyclohexen-1-ol-58.6732-54.6732-5.33392-26.3821-0.38543-10.9886-24.5835-4.88943
180(E)-7_11-dimethyl-3-methylene-1_6_10-dodecatriene-58.6681-44.6681-3.91121-23.7888-0.287108-9.96054-18.112-3.91121
1812-methyl-decane-58.6305-44.6305-5.33004-26.3629-0.37511-10.8843-20.0678-5.33004
1822-pentadecanone-58.6288-34.6288-3.6643-23.2669-0.258973-9.61964-13.7425-3.6643
183heptyl_acetate-58.6186-44.6186-5.32896-26.3575-0.370455-10.8377-20.0625-5.32896
184ononitol_monohydrate-58.6014-42.6014-4.18581-24.3145-0.278813-9.85619-17.6759-3.44714
185(Z)-3-hexenyl_isobutyrate-58.5971-46.5971-4.88309-25.5947-0.344195-10.5727-20.3532-4.88309
186citronellyl_acetate-58.5751-44.5751-4.18394-24.3036-0.295392-10.0448-18.4948-4.18394
1871-(3_4-methylenedioxyphenyl)-decane-58.5593-40.5593-3.08207-21.9455-0.223187-9.14717-15.1999-3.08207
188(E_Z)-2_4-Decadienal-58.5315-46.5315-5.32105-26.3184-0.384499-10.962-20.9226-5.32105
189(4E)-1_7-diphenylhept-4-en-3-one-58.4939-44.4939-2.92469-21.5493-0.221274-9.11417-16.3917-2.92469
1902_6-Octadien-1-ol_3_7-dimethyl_acetate-58.4804-46.4804-4.17717-24.2643-0.297944-10.0628-19.2853-4.17717
1912_7-dimethyl-2_6-octadien-1-ol-58.4719-48.4719-5.31563-26.2916-0.379087-10.903-21.7951-4.87266
192(E_E)-_alpha-farnesene-58.4568-46.4568-3.89712-23.7031-0.286074-9.92467-18.8373-3.89712
193(E_E)-2_4-decadienal-58.4323-46.4323-5.31203-26.2737-0.383847-10.9435-20.878-5.31203
194cis-1-methyl-4-(1-methylethyl)-2-cyclohexen-1-ol-58.4291-54.4291-5.31173-26.2723-0.378809-10.895-24.4737-4.86909
1956-(4-hydroxyphenyl)-4-hydroxyhexan-2-one-58.3559-44.3559-3.89039-23.6622-0.280223-9.8452-17.9854-3.64724
196Butyl_hydroxy_toluene-58.3349-50.3349-4.86124-25.4801-0.355185-10.6521-21.9858-4.4873
1971_3-dihydroxynaphthalene-58.3254-54.3254-4.86045-25.476-0.364161-10.74-23.7288-4.1661
198(1S_2S)-norpseudoephedrine-58.3252-50.3252-5.3023-26.2256-0.385739-10.948-22.6285-4.16609
199octadecadienoic_acid-58.3025-30.3025-2.91513-21.4788-0.20865-8.91793-11.1635-2.91513
200isobutyl_beta_-D-Glucopyranoside-58.2924-42.2924-3.64328-23.1334-0.24673-9.42936-16.7838-3.06802

Number of generations (max=50):
Population size per generation(max=40):
Property name Minimal value Maximal value Weight in final score
Molecular weight
XLogp
Number of atoms (H excluded)
Number of h-donors
Number of h-acceptors
Polar solvent accessible surface area
Volume
Area
Molecular Refractivity
Radius of gyration
Length
Moment of inertia Ixx
Moment of inertia Iyy
Number of rotatable bonds
Number of rings
Number of aromatic rings
Lipinski rules
(+ maximal number of atoms)
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