Protein sequence
Chain A:
LLSLPLVGSLPFLPRHGHMHNNFFKLQKKXGPIXSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSXKNGDPELNVIQNXNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENXKEKFRSDSITNMLDTLMQAKMNSDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLXEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSXLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQ

Chain B:
LLSLPLVGSLPFLPRHGHMHNNFFKLQKKXGPIXSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSXKNGDPELNVIQNXNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENXKEKFRSDSITNMLDTLMQAKMNSDDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLXEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSXLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQ

Chain C:
LLSLPLVGSLPFLPRHGHMHNNFFKLQKKXGPIXSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSXKNGDPELNVIQNXNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENXKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLXEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSXLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREA

Chain D:
LLSLPLVGSLPFLPRHGHMHNNFFKLQKKXGPIXSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSXKNGDPELNVIQNXNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENXKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLXEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSXLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQ

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
1D-threitol-48.6567-34.6567-6.08209-24.3284-0.398434-9.80725-17.3284-4.05473
22-Nonen-1-ol-46.4951-32.4951-4.64951-21.5811-0.326892-8.90717-15.0829-4.22683
32-decen-1-ol-46.1674-30.1674-4.19703-20.7589-0.295452-8.57142-13.5646-3.84728
4CaCO3-45.7577-41.7577-11.4394-28.8256-0.737718-11.5595-26.3057-7.62629
5morillol-45.6894-33.6894-5.0766-21.9652-0.356369-9.06102-16.1962-4.56894
6erythritol-45.0725-31.0725-5.63407-22.5363-0.369084-9.08482-15.5363-3.75605
72-deoxy-D-ribitol-45.0693-29.0693-5.0077-21.667-0.331036-8.76083-13.975-3.46687
81-nonanol-44.8524-28.8524-4.48524-20.8186-0.310935-8.55225-13.3921-4.07749
9adonitol-44.3243-26.3243-4.43244-20.5735-0.291328-8.30276-12.2187-2.95496
101-octanol-44.171-30.171-4.90789-21.2352-0.339192-8.71445-14.5047-4.4171
11bicyclo_[3.2.0]_hept-6-ene-43.6584-43.6584-6.23691-22.8228-0.46371-9.59682-22.8228-6.23691
122_3-butanediol-43.6129-37.6129-7.26882-24.0011-0.483943-9.72765-20.6992-5.45161
13cinnamyl_alcohol-43.1149-37.1149-4.31149-20.0122-0.321345-8.42188-17.2272-3.91954
142-Nonanol-43.0963-29.0963-4.30963-20.0035-0.298761-8.2174-13.5053-3.91784
15(Z)-3-hexen-1-ol-42.7201-34.7201-6.10288-22.3323-0.426536-9.19899-18.1502-5.34002
161-decanol-42.5532-24.5532-3.86847-19.1338-0.268854-7.86672-11.0402-3.5461
171_3-Butanediol-42.4958-34.4958-7.08264-23.3863-0.471547-9.47849-18.9838-5.31198
18pyrogallic_acid-42.4294-36.4294-4.71438-20.3979-0.336453-8.46096-17.5134-3.53578
192-methyl-3-buten-2-ol-42.2872-38.2872-7.04787-23.2716-0.49097-9.57542-21.0703-6.04103
20n-amyl_alcohol-42.1195-34.1195-7.01992-23.1793-0.477838-9.46417-18.7767-6.01708
21(E)-p-coumaryl_alcohol-42.0938-34.0938-3.82671-18.9272-0.280307-7.91936-15.3301-3.50781
226-methyl-1-heptanol-41.3647-29.3647-4.59608-19.8861-0.317643-8.1608-14.1171-4.13647
23S-allylcysteine-41.1949-29.1949-4.11949-19.121-0.257131-7.58484-13.5511-3.43291
24Resorcinol-40.7939-36.7939-5.09924-20.397-0.37049-8.51117-18.397-4.07939
25(E_E)-2_4-Nonadienal-40.7617-30.7617-4.07617-18.9199-0.294943-7.88402-14.2783-4.07617
26catechol-40.7365-36.7365-5.09207-20.3683-0.369969-8.49919-18.3683-4.07365
271-Butanol-40.66-34.66-8.13201-23.7781-0.54857-9.67956-20.2693-6.77667
281-hexanol-40.5521-30.5521-5.79315-21.1989-0.3969-8.67432-15.9713-5.06901
291-heptanol-40.5492-28.5492-5.06866-20.2746-0.348967-8.30966-14.2746-4.50547
30ethanol-40.3914-38.3914-13.4638-28.0058-0.876777-11.2674-26.6191-10.0978
313-octanol-40.3703-28.3703-4.48558-19.408-0.310006-7.96461-13.639-4.03703
323-hexen-1-ol-40.3332-32.3332-5.76189-21.0845-0.402704-8.68502-16.9025-5.04166
33phenol-40.248-38.248-5.74972-21.04-0.427679-8.84849-19.9945-5.03101
34isoamyl_alcohol-40.1797-34.1797-6.69662-22.1117-0.455831-9.0283-18.8098-5.73996
35octopamine-39.7656-29.7656-3.61506-17.8804-0.259604-7.43206-13.3839-2.8404
36(+)-citronellol-39.6812-27.6812-3.60738-17.8424-0.253943-7.36719-12.4467-3.30676
378-nonen-2-one-39.6071-27.6071-3.96071-18.384-0.282468-7.6238-12.8141-3.96071
38Tyramine-39.499-31.499-3.9499-18.3338-0.28794-7.65875-14.6205-3.59082
39gamma-guanidinooxypropylamine-39.3699-27.3699-4.37444-18.9271-0.29786-7.72883-13.1581-3.02846
40[S]-3_7-dimethyl-1-octanol-39.2623-25.2623-3.5693-17.6541-0.248062-7.25834-11.359-3.27186
41diallyl_sulfide-39.2112-31.2112-5.6016-20.498-0.343355-8.08204-16.3159-5.6016
42beta-phenyl_ethyl_alcohol-39.1764-33.1764-4.35293-18.834-0.320697-7.89553-15.9495-3.91764
432-Octenal_(E)-39.173-29.173-4.35256-18.8324-0.310424-7.80985-14.0249-4.35256
44(E_E)-2_4-decadienal-39.1034-27.1034-3.55485-17.5826-0.256874-7.32346-12.1869-3.55485
45(Z)-3-hexenyl_acetate-38.8525-28.8525-3.88525-18.0337-0.27324-7.44378-13.3921-3.88525
46Isodecanal-38.7721-24.7721-3.52474-17.4337-0.248126-7.19842-11.1386-3.52474
47phenylpropanoid_tyrosol-38.7497-30.7497-3.87497-17.986-0.28047-7.49563-14.2728-3.5227
482-decanol-38.6909-22.6909-3.51735-17.3971-0.244452-7.15271-10.2028-3.22424
49p-cymen-8-ol-38.6389-34.6389-3.51263-17.3738-0.257229-7.2687-15.5752-3.51263
501-Deoxy-D-lyxitol-38.4329-24.4329-4.27033-18.4766-0.282292-7.47083-11.7461-3.20274
514-methyl-1-pentanol-38.3494-30.3494-5.47848-20.0474-0.375341-8.20315-15.8654-4.79367
52butyl-cyclobutane-38.1659-32.1659-4.77074-19.083-0.340135-7.91288-16.083-4.77074
532-(3_4-dihydroxyphenyl)_ethanol-38.1453-28.1453-3.46775-17.1518-0.24744-7.11405-12.6554-2.93425
54Prenol-38.0753-34.0753-6.34589-20.9537-0.442068-8.62169-18.7524-5.43934
55heptanal-38.064-28.064-4.758-19.032-0.333362-7.846-14.032-4.758
562-Heptanol-38.0569-28.0569-4.75711-19.0284-0.327517-7.7989-14.0284-4.22854
57allyl_cis-1-propenyl_disulfide-37.985-29.985-4.74812-18.9925-0.259709-7.20947-14.9925-4.74812
58Heptanoic_acid-37.9806-27.9806-4.22007-18.2592-0.294027-7.51341-13.4517-4.22007
59(2S_7S)-(2)-Octane-1_2_7_8-tetrol-37.9515-15.9515-3.16263-16.5769-0.212943-6.74384-6.96748-2.5301
602-methyl-phenol-37.8125-35.8125-4.72657-18.9063-0.349682-7.93685-17.9063-4.20139
61Calcium_sulfate-37.667-33.667-7.5334-22.0278-0.384059-8.16784-19.6886-5.381
62Toluene-37.6316-37.6316-5.37595-19.6722-0.408444-8.33194-19.6722-5.37595
63Hexanal-37.6225-29.6225-5.37464-19.6674-0.375638-8.1013-15.4854-5.37464
644-pyridinamine-37.5977-37.5977-5.3711-19.6545-0.399474-8.26553-19.6545-4.69971
654-(1-Methylethyl)-benzenemethanol-37.5879-31.5879-3.41708-16.9012-0.250232-7.07098-14.2033-3.13232
665-(methoxymethyl)-1H-pyrrole-2-carbaldehyde-37.4706-31.4706-3.74706-17.3923-0.269278-7.23092-14.6073-3.40641
67cinnamaldehyde-37.442-33.442-3.7442-17.379-0.283321-7.35075-15.5224-3.7442
68Isobutanol-37.4266-33.4266-7.48533-21.8872-0.504946-8.90982-19.548-6.23777
69benzyl_alcohol-37.2976-33.2976-4.6622-18.6488-0.34492-7.82877-16.6488-4.14418
70dopamine-37.2158-27.2158-3.38326-16.7339-0.242958-6.95551-12.2375-2.86276
71hexanoic_acid-37.1821-29.1821-4.64776-18.591-0.322907-7.64272-14.591-4.64776
72heptyl_acetate-37.1414-23.1414-3.37649-16.7004-0.234725-6.86687-10.4054-3.37649
732_7-dimethyl-2_6-octadien-1-ol-37.1232-27.1232-3.37483-16.6922-0.240678-6.92217-12.1958-3.0936
74n-nonane-37.074-25.074-4.11933-17.8233-0.289076-7.35162-12.0543-4.11933
75Tridecanol-37.0677-13.0677-2.64769-15.3799-0.185011-6.33475-5.42195-2.47118
762-methoxy-1H-pyrrole-37.0285-35.0285-5.28978-19.3569-0.381281-8.05575-18.3114-4.62856
77nonanal-36.9894-22.9894-3.69894-17.169-0.260061-7.08615-10.6708-3.69894
781-Methyl-4-(1-methylethyl)_benzene-36.9472-34.9472-3.69472-17.1494-0.27529-7.21635-16.2211-3.69472
794-Methyl_catechol-36.8805-32.8805-4.09784-17.7303-0.297103-7.39322-15.8073-3.35278
80methyl_propyl_disulfide-36.8411-30.8411-6.14019-20.2745-0.301384-7.42327-16.9725-6.14019
812-furanmethanol-36.7513-32.7513-5.25018-19.212-0.374638-7.96866-17.121-4.59391
821-Deoxynojirimycin-36.6373-26.6373-3.33066-16.4737-0.224529-6.7046-11.9773-2.61695
835-hexenyl-oxirane-36.5469-26.5469-4.06077-17.5699-0.289613-7.28629-12.7624-4.06077
84nerol-36.5117-26.5117-3.31925-16.4173-0.236714-6.80816-11.9208-3.04264
85dimethyl_disulfide-36.4965-34.4965-9.12412-22.9914-0.387486-8.02145-21.7314-9.12412
86(R)-3_7-Dimethyl-6-octen-1-ol-36.4839-24.4839-3.31672-16.4048-0.233482-6.77358-11.009-3.04032
872-Propyl-phenol-36.4213-30.4213-3.64213-16.9053-0.267438-7.07911-14.1203-3.31103
88decane-36.4166-22.4166-3.64166-16.9031-0.255957-6.97571-10.4049-3.64166
89Diallyl_disulfide-36.4124-26.4124-4.55156-18.2062-0.248957-6.91101-13.2062-4.55156
902_6-dimethyl-2_7-octadiene-1_6-diol-36.4106-22.4106-3.03421-15.9038-0.213873-6.56957-9.78871-2.60075
91glucosinalbin-36.369-34.369-4.54613-18.1845-0.336333-7.63386-17.1845-4.041
92octanal-36.3177-24.3177-4.0353-17.4597-0.283271-7.20244-11.6907-4.0353
93indole-36.2936-36.2936-4.03262-17.4481-0.309815-7.41744-17.4481-3.62936
941_3_8-p-menthatriene-36.2797-34.2797-3.62797-16.8396-0.270317-7.08598-15.9112-3.62797
95bicyclo[4.2.0]octa-1_3_5-triene-36.2669-36.2669-4.53337-18.1335-0.348238-7.70843-18.1335-4.53337
962-cyclopropylthiophene-36.211-34.211-4.52638-18.1055-0.291568-7.25784-17.1055-4.52638
97allyl_methyl_disulfide-36.1864-30.1864-6.03106-19.9141-0.300991-7.33187-16.6122-6.03106
98ethyl_cis-1-propenyl_disulfide-36.1301-30.1301-5.16144-18.8873-0.269125-7.05609-15.7507-5.16144
993_7-Dimethyl-2_6-octadien-1-ol-36.1055-26.1055-3.28232-16.2346-0.234081-6.73242-11.7382-3.00879
100ethyl_acetate-36.1012-32.1012-6.01686-19.8672-0.409756-8.11315-17.666-6.01686
1012-Nonanone-36.0922-24.0922-3.60922-16.7525-0.253753-6.91427-11.1826-3.60922
1025-hydroxymethyl-5H-furan-2-one-36.081-32.081-4.51012-18.0405-0.316228-7.43907-16.0405-4.00899
103[E_E]-1_3_5-Undecatriene-36.0662-24.0662-3.27875-16.217-0.240035-6.7841-10.8212-3.27875
1042_4-heptadienal-36.0424-30.0424-4.5053-18.0212-0.327212-7.51886-15.0212-4.5053
1053-buten-2-one-36.0323-34.0323-7.20647-21.0718-0.514101-8.73932-19.9022-7.20647
106hexyl_acetate-36.016-24.016-3.6016-16.7172-0.249751-6.86804-11.1473-3.6016
1073-methyl-phenol-35.9489-33.9489-4.49361-17.9744-0.332448-7.54568-16.9744-3.99432
1086-methylheptanal-35.8248-25.8248-3.98053-17.2227-0.279427-7.10468-12.4152-3.98053
1091-decen-3-one-35.8232-21.8232-3.25665-16.1077-0.23225-6.67977-9.81266-3.25665
1102-amino-2-deoxyglucose-35.8227-15.8227-2.98522-15.647-0.199933-6.35428-6.9112-2.10722
111methyl_cis-1-propenyl_disulfide-35.7981-31.7981-5.96634-19.7004-0.297761-7.25319-17.4991-5.96634
1122-propenal-35.7867-33.7867-8.94666-22.5442-0.638341-9.35043-21.2843-8.94666
1131-Methyl-4-(1-methylethenyl)-benzene-35.7793-33.7793-3.57793-16.6073-0.270654-7.0236-15.679-3.57793
114undecane-35.7544-19.7544-3.2504-16.0768-0.228752-6.63755-8.88245-3.2504
115hydroquinone-35.753-31.753-4.46912-17.8765-0.324708-7.45943-15.8765-3.97255
116methyl_cis-1-propenyl_trisulfide-35.7453-29.7453-5.10647-18.6861-0.234728-6.69372-15.5496-5.10647
117Chavicol-35.6424-29.6424-3.56424-16.5437-0.265651-6.96223-13.7588-3.56424
1181_2-dimethyl-benzene-35.5852-35.5852-4.44814-17.7926-0.335203-7.51534-17.7926-4.44814
119(Z)-3-Hexanol-35.5595-27.5595-5.07993-18.589-0.348035-7.60638-14.4069-4.44494
1202-Heptanone-35.4656-27.4656-4.4332-17.7328-0.310605-7.3104-13.7328-4.4332
1212-hydroxy-benzoic_acid__methyl_ester-35.4585-29.4585-3.2235-15.9437-0.233059-6.64205-13.2459-2.95488
122Allitridum-35.4045-23.4045-3.93384-17.0207-0.198545-6.29012-11.2517-3.93384
123styrene-35.3824-33.3824-4.4228-17.6912-0.339745-7.52043-16.6912-4.4228
124Crotonaldehyde-35.318-33.318-7.06361-20.6541-0.50391-8.56608-19.4845-7.06361
125Octopamine-35.312-25.312-3.21018-15.8779-0.230529-6.59969-11.3814-2.71631
126butyraldehyde-35.2791-31.2791-7.05582-20.6313-0.48928-8.47613-18.2921-7.05582
127capric_aldehyde-35.2562-19.2562-3.20511-15.8528-0.225625-6.54566-8.65845-3.20511
128crotonic_acid-35.256-33.256-5.87599-19.4021-0.414386-8.01598-18.3015-5.87599
1292_4-hexadienal-35.2099-31.2099-5.02999-18.4063-0.366297-7.68636-16.3152-5.02999
1302-hexenal-35.1196-29.1196-5.01708-18.359-0.357852-7.61378-15.2225-5.01708
131Octanoic_acid-35.0538-23.0538-3.50538-16.2705-0.244789-6.7002-10.7006-3.50538
132beta-alanine-35.0439-29.0439-5.84066-19.2854-0.397829-7.87603-15.9835-5.00628
133(E)-2-decenal-35.0191-21.0191-3.18356-15.7461-0.227037-6.52984-9.45112-3.18356
134beta-myrcene-34.976-26.976-3.4976-16.2344-0.256746-6.79749-12.5212-3.4976
135ethyl_methyl_disulfide-34.9065-30.9065-6.98129-20.4134-0.322569-7.32506-18.0742-6.98129
136p-mentha-1(7)_2_8-trien-34.9027-32.9027-3.49027-16.2004-0.260057-6.81704-15.2721-3.49027
137cyclohexanol-34.8707-32.8707-4.98153-18.229-0.348164-7.50877-17.1834-4.35884
138[Z]-2-nonenal-34.8608-22.8608-3.48608-16.1809-0.248618-6.7102-10.611-3.48608
1391H-Indol-5-ol-34.8543-32.8543-3.48543-16.1779-0.261775-6.8257-15.2496-3.16857
140allyl_trans-1-propenyl_disulfide-34.7876-26.7876-4.34845-17.3938-0.237848-6.60262-13.3938-4.34845
141ethyl_trans-1-propenyl_disulfide-34.7623-28.7623-4.96605-18.1723-0.258937-6.78898-15.0357-4.96605
1422_6-nonadienol-34.7034-22.7034-3.47034-16.1079-0.247496-6.67992-10.538-3.15486
143alpha-myrcene-34.6785-24.6785-3.46785-16.0963-0.254562-6.73966-11.4547-3.46785
144(3R)-2-hydroxymethylbutane-1_2_3_4-tetrol-34.6468-16.6468-3.46468-16.0816-0.227721-6.48998-7.72677-2.47477
1451-methyl-cyclohexene-34.5804-34.5804-4.94005-18.0772-0.35959-7.54783-18.0772-4.94005
146heptenoic_acid-34.5767-26.5767-3.84185-16.6227-0.271919-6.87599-12.7767-3.84185
147guvacoline-34.3557-30.3557-3.43557-15.9465-0.243367-6.59811-14.0899-3.12324
1482_3-dimethyl-phenol-34.3006-32.3006-3.81118-16.49-0.280784-6.91287-15.5285-3.43006
1492-Hydroxy-benzaldehyde-34.2947-30.2947-3.81053-16.4872-0.280833-6.91248-14.5642-3.42947
150Acetaldehyde-34.1311-34.1311-11.377-23.6652-0.77479-9.66409-23.6652-11.377
1514-hydroxybenzyl_methyl_ether-34.116-28.116-3.4116-15.8352-0.246931-6.59928-13.0503-3.4116
1523-(4-hydroxyphenyl)-1-propanal-34.008-26.008-3.09164-15.2915-0.226463-6.39813-11.6943-3.09164
1533-nonanone-33.9648-21.9648-3.39648-15.7651-0.238796-6.50672-10.1952-3.39648
1544-hydroxybenzyl_alcohol-33.8987-27.8987-3.76652-16.2968-0.273081-6.79546-13.4123-3.0817
1552-ethyl-furan-33.8866-31.8866-4.84094-17.7145-0.35253-7.39748-16.669-4.84094
156pentyl_benzene-33.7498-25.7498-3.06816-15.1754-0.227673-6.37703-11.5783-3.06816
157cuminaldehyde-33.4754-29.4754-3.04322-15.052-0.225886-6.32577-13.2534-3.04322
1584-hydroxyacetophenone-33.4524-29.4524-3.34524-15.5272-0.245713-6.5027-13.6706-3.04112
159ethyl-pyrazine-33.448-31.448-4.181-16.724-0.309291-7.02052-15.724-4.181
160(+)-alpha-terpineol-33.356-29.356-3.03237-14.9984-0.216255-6.21973-13.1998-3.03237
161Dodecane-33.3452-15.3452-2.77877-14.5649-0.195771-6.0155-6.70264-2.77877
162methyl_trans-1-propenyl_trisulfide-33.2983-27.2983-4.75689-17.4069-0.218659-6.23548-14.2704-4.75689
163allyl_methyl_trisulfide-33.2484-25.2484-4.74977-17.3809-0.218332-6.22615-13.1988-4.74977
164noradrenaline-33.2164-21.2164-2.76803-14.5086-0.19634-6.00581-9.26712-2.07603
1656-methyl-5-hepten-2-one-33.2057-27.2057-3.68952-15.9636-0.263136-6.62017-13.0791-3.68952
166methyl_nicotinate-33.1352-29.1352-3.31352-15.38-0.241623-6.42549-13.5234-3.01229
1676-Butyl-1_4-cycloheptadiene-33.124-27.124-3.01127-14.894-0.220454-6.23066-12.1962-3.01127
168p-xylene-32.9706-32.9706-4.12133-16.4853-0.310575-6.96317-16.4853-4.12133
169Allyl_isothiocyanate-32.9658-28.9658-5.4943-18.1418-0.332484-7.1225-15.9405-5.4943
1704-Hydroxybenzaldehyde-32.9498-28.9498-3.66109-15.8406-0.269819-6.64139-13.9176-3.29498
171furfural-32.9144-30.9144-4.70205-17.2062-0.342565-7.18629-16.1607-4.70205
172nonanoic_acid-32.8919-18.8919-2.99017-14.7897-0.209201-6.09416-8.49463-2.99017
173canavanine-32.8441-18.8441-2.73701-14.346-0.18749-5.8699-8.23091-2.05276
174p-mentha-1__5-diene-8-ol-32.8369-28.8369-2.98518-14.7649-0.215709-6.14985-12.9664-2.73641
1751H-Benzimidazole-2-amine-32.7899-32.7899-3.27899-15.2197-0.246252-6.42125-15.2197-2.9809
176(Z)-3_7-dimethyl-1_3_6-octatriene-32.7523-26.7523-3.27523-15.2023-0.240423-6.36532-12.4173-3.27523
1772_3-dihydro-1H-indene-32.7418-32.7418-3.63798-15.7406-0.277073-6.67216-15.7406-3.63798
1786-hydroxymethyl-3-pyridinol-32.6984-26.6984-3.63315-15.7197-0.261324-6.53748-12.8352-2.72486
1793_7-Dimethyl-1_3_7-octatriene-32.644-24.644-3.2644-15.152-0.239628-6.34427-11.4387-3.2644
180(1S_2S)-norpseudoephedrine-32.5379-24.5379-2.95799-14.6305-0.215192-6.10757-11.0333-2.50291
181acetate-32.5275-32.5275-8.13189-20.4911-0.550903-8.35332-20.4911-8.13189
182(S)-(-)-citronellal-32.5087-22.5087-2.95534-14.6173-0.210762-6.06173-10.1209-2.95534
183Orcinol-32.4906-28.4906-3.61007-15.6199-0.261738-6.5132-13.6969-2.95369
184N-Methyltyramine-32.464-24.464-2.95128-14.5973-0.214704-6.09371-11.0001-2.70534
1853_4-Dihydroxybenzaldehyde-32.4612-26.4612-3.24612-15.0671-0.235025-6.27983-12.2822-2.7051
1864-methyl-1-heptanol-32.4404-20.4404-3.60449-15.5957-0.249113-6.40014-9.82674-3.24404
1872_4-pyrimidinedione-32.4354-32.4354-4.05442-16.2177-0.289364-6.72709-16.2177-3.60393
188methyl_propyl_trisulfide-32.418-24.418-4.63115-16.9468-0.210097-6.04409-12.7647-4.63115
1894-(1-Methylethyl)-1_4-cyclohexadiene-1-methanol-32.402-26.402-2.94564-14.5694-0.212852-6.06839-11.8715-2.70017
190(2R)-sodium_3-phenyllactate-32.3633-24.3633-2.69694-14.136-0.195949-5.89861-10.6417-2.48949
1912-amylfuran-32.3358-24.3358-3.23358-15.009-0.233975-6.25431-11.2957-3.23358
1924-(1-Methylethyl)-1-cyclohexene-1-carboxaldehyde-32.28-28.28-2.93455-14.5145-0.21205-6.04554-12.7159-2.93455
193(-)-linalool-32.2401-22.2401-2.93092-14.4966-0.20902-6.01165-10.0001-2.68668
1943-Butenoic_acid-32.1745-28.1745-5.36242-17.7063-0.378167-7.31536-15.505-5.36242
1952_4-dihydroxyacetophenone-32.1324-26.1324-2.92112-14.4481-0.211197-6.019-11.7503-2.47172
196delta-terpinene-32.0889-30.0889-3.20889-14.8943-0.235553-6.23637-13.966-3.20889
197phenylacetaldehyde-32.0389-28.0389-3.55988-15.4027-0.266671-6.49297-13.4797-3.55988
1981-(2-Hydroxyphenyl)-ethanone-31.9496-27.9496-3.19496-14.8297-0.234675-6.21059-12.9731-2.90451
199decanone-31.8332-17.8332-2.89393-14.3136-0.203719-5.91014-8.01859-2.89393
200ascorbic_acid-31.8272-19.8272-2.65227-13.9018-0.180709-5.67796-8.66033-1.9892

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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