Protein sequence
Chain A:
SIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPSATKRWGFRSGVPPKVVNXEAGEWAENCXNLEIKKPDGSECLPAAPDGIRGFPRCRXVHKVSGTGPCAGDFAFHKEGAFFLXDRLASTVIXRGTTFAEGVVAFLILPQAKKDFFSSGXXSTTIRXQATGFGTNETEXLFEVDNLTXVQLESRFTPQFLLQLNETIXTSGKRSNTTGKLIWKVNPEIDTTEWAFWETSEELSFTVV

Chain B:
EAIVNAQPKCNPNLHXWTTQDEGAAIGLAWIPXFGPAAEGIXIEGLMHNQDGLICGLRQLANETTQALQLFLRATTELRTFSILNRKAIDFLLQRWGGTCHILGPDCCIEPHDWTKNITDKIDQIIHDFV

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
12-deoxy-D-ribitol-54.8139-38.8139-6.09043-26.3518-0.402611-10.655-18.6598-4.21645
2D-threitol-54.0997-40.0997-6.76246-27.0498-0.443004-10.9043-20.0498-4.5083
3pyrogallic_acid-53.5962-47.5962-5.95514-25.7664-0.425002-10.6878-22.8819-4.46635
4(3R)-2-hydroxymethylbutane-1_2_3_4-tetrol-52.9665-34.9665-5.29665-24.5849-0.348129-9.92158-16.23-3.5311
5erythritol-52.776-38.776-6.597-26.388-0.432165-10.6375-19.388-4.398
61-Deoxynojirimycin-50.0522-40.0522-4.5502-22.5057-0.306741-9.15951-18.0092-3.57515
7Resorcinol-49.8123-45.8123-6.22654-24.9062-0.452395-10.3927-22.9062-4.98123
8ascorbic_acid-49.7357-37.7357-4.14464-21.7241-0.28239-8.87282-16.4826-3.10848
94-Methyl_catechol-49.5598-45.5598-5.50664-23.8258-0.399244-9.93495-21.9028-4.50543
10catechol-48.8386-44.8386-6.10483-24.4193-0.443552-10.1896-22.4193-4.88386
11noradrenaline-47.6967-35.6967-3.97473-20.8335-0.281932-8.62397-15.592-2.98105
122_3-butanediol-47.1006-41.1006-7.8501-25.9204-0.522643-10.5056-22.6185-5.88757
131-Deoxy-D-lyxitol-47.1002-33.1002-5.23336-22.6434-0.345954-9.15563-15.9129-3.6231
14Orcinol-46.9759-42.9759-5.21955-22.5837-0.378429-9.41698-20.6607-4.27054
153-methyl-phenol-46.7406-44.7406-5.84258-23.3703-0.432247-9.81086-22.3703-5.1934
165-(hydroxymethyl)-2-furaldehyde-46.7095-40.7095-5.18995-22.4556-0.370393-9.31447-19.5711-4.67095
172-methyl-phenol-46.6843-44.6843-5.83553-23.3421-0.431726-9.79903-22.3421-5.18714
182-(3_4-dihydroxyphenyl)_ethanol-46.5592-36.5592-4.23266-20.9351-0.302019-8.68324-16.4386-3.58148
19adonitol-46.1525-28.1525-4.61525-21.4221-0.303344-8.64521-13.0673-3.07684
201_3-Butanediol-45.9959-37.9959-7.66598-25.3125-0.510385-10.2592-20.91-5.74949
216-hydroxymethyl-3-pyridinol-45.8344-39.8344-5.09271-22.0349-0.366306-9.16379-19.1504-4.16676
223-hexen-1-ol-45.8047-37.8047-6.54352-23.9448-0.457333-9.86319-19.7627-6.54352
232_3-dimethyl-phenol-45.2442-43.2442-5.02713-21.7511-0.370368-9.11843-20.7896-4.52442
245-hydroxymethyl-5H-furan-2-one-45.0748-41.0748-5.63434-22.5374-0.395053-9.29339-20.5374-5.63434
25alpha-D-glucose-44.8345-32.8345-3.73621-19.5833-0.248865-7.93833-14.3418-2.80216
26isoamyl_alcohol-44.7207-38.7207-7.45345-24.6108-0.507348-10.0487-21.3088-6.38867
271H-Indol-5-ol-44.581-42.581-4.4581-20.6926-0.334828-8.73052-19.7643-4.05281
28Prenol-44.5422-40.5422-7.42369-24.5125-0.51715-10.086-22.3112-6.36317
29hydroquinone-44.5305-40.5305-5.56631-22.2652-0.404425-9.29075-20.2652-4.45305
30Adenine-44.5067-44.5067-4.45067-20.6582-0.329338-8.6729-20.6582-3.4236
313_4-Dihydroxybenzaldehyde-44.4077-38.4077-4.44077-20.6122-0.32152-8.59096-17.8273-3.70064
32phenol-44.3695-42.3695-6.33849-23.1945-0.471474-9.75458-22.149-5.54618
334-pyridinamine-44.2023-44.2023-6.31462-23.1071-0.469648-9.71749-23.1071-4.42023
34glucosinalbin-44.16-42.16-5.52-22.08-0.408382-9.26919-21.08-4.90667
352-furanmethanol-43.8561-39.8561-6.26516-22.9261-0.447064-9.50919-20.8351-5.48202
361-Butanol-43.8294-37.8294-8.76588-25.6316-0.59133-10.4341-22.1228-7.3049
37(Z)-3-Hexanol-43.8286-35.8286-6.26123-22.9117-0.428968-9.37519-18.7297-5.47857
38beta-D-glucose-43.8249-31.8249-3.65208-19.1423-0.243261-7.75958-13.9008-2.73906
39indole-43.7462-43.7462-4.86069-21.031-0.373433-8.94055-21.031-4.37462
40beta-phenyl_ethyl_alcohol-43.6246-37.6246-4.84718-20.9725-0.35711-8.79201-18.088-4.84718
411-(2-Hydroxyphenyl)-ethanone-43.6118-39.6118-4.36118-20.2428-0.320336-8.47757-18.3862-3.96471
424-hydroxybenzyl_alcohol-43.4912-37.4912-4.83236-20.9084-0.350357-8.71842-18.0239-3.95375
43ethyl-pyrazine-43.4663-41.4663-5.43328-21.7331-0.401929-9.12329-20.7331-4.34663
44(Z)-3-hexen-1-ol-43.2166-35.2166-6.1738-22.5918-0.431493-9.30589-18.4098-5.40207
45phenylacetaldehyde-43.1821-39.1821-4.79801-20.7598-0.35942-8.75125-18.8368-4.79801
46heptanal-43.1168-33.1168-5.3896-21.5584-0.377614-8.88751-16.5584-5.3896
472-methoxy-1H-pyrrole-43.0706-41.0706-6.15295-22.5155-0.443497-9.37024-21.47-5.38383
48beta-alanine-43.0339-37.0339-7.17232-23.6825-0.488533-9.67176-20.3806-6.14771
49succinic_acid_methyl_ester-42.9718-34.9718-4.77464-20.6587-0.327764-8.45881-16.8127-4.77464
503-Methoxyphenol-42.9616-38.9616-4.77351-20.6538-0.34609-8.61224-18.7308-4.29615
51dopamine-42.94-32.94-3.90364-19.3077-0.280328-8.02534-14.8113-3.30308
52succinic_acid-42.9287-36.9287-5.36609-21.4644-0.369845-8.80046-18.4644-5.36609
53benzyl_alcohol-42.9102-38.9102-5.36378-21.4551-0.396824-9.00686-19.4551-4.7678
541_3-dihydroxynaphthalene-42.8702-38.8702-3.57252-18.7253-0.267664-7.89406-16.9781-3.06216
55octopamine-42.6013-32.6013-3.87285-19.1554-0.278117-7.96204-14.659-3.04295
561_4-Benzenediamine-42.5337-42.5337-5.31672-21.2669-0.393306-8.92756-21.2669-4.25338
576-methyl-1-heptanol-42.4713-30.4713-4.71903-20.4181-0.32614-8.37912-14.6491-4.71903
58L-pyroglutamic_acid-42.4503-40.4503-4.7167-20.408-0.331363-8.42084-19.4465-4.7167
594_(3H)-quinazolinone-42.2204-42.2204-3.83822-18.9842-0.288888-8.0154-18.9842-3.51837
60cyclohexanol-42.1689-40.1689-6.02414-22.0442-0.421032-9.0803-20.9986-5.27112
611H-Benzimidazole-2-amine-42.0464-42.0464-4.20464-19.5162-0.315768-8.23396-19.5162-3.50387
622_3-dihydro-2_5-dihydroxy-6-methyl-4H-pyran-4-one-42.0276-38.0276-4.20276-19.5075-0.291607-8.01597-17.6509-3.5023
63beta-D-fructofuranose-42.0161-28.0161-3.50134-18.3522-0.233221-7.43931-12.2371-2.626
645-methyl-_2-furancarboxaldehyde-41.9505-39.9505-5.24381-20.9752-0.380994-8.75247-19.9752-5.24381
652-Hydroxy-benzaldehyde-41.7804-37.7804-4.64227-20.0859-0.342131-8.42131-18.1629-4.17804
66Crotonaldehyde-41.7008-39.7008-8.34016-24.3868-0.594978-10.1142-23.2172-8.34016
672_4-Heptanedione-41.5405-33.5405-4.61561-19.9706-0.324114-8.23911-16.1246-4.61561
682-methoxyphenol-41.4831-37.4831-4.60923-19.943-0.33418-8.31587-18.02-4.14831
693_4-dihydroxyacetophenone-41.4613-35.4613-3.76921-18.6428-0.272514-7.76649-15.945-3.18933
70Salicylic_acid-41.3811-37.3811-4.13811-19.2074-0.301809-8.025-17.3508-3.76191
712-Ethyl-hexenal-41.3802-33.3802-4.5978-19.8935-0.327914-8.2499-16.0475-4.5978
72Isobutanol-41.3704-37.3704-8.27407-24.1935-0.558154-9.84867-21.8543-8.27407
731-heptanol-41.2783-29.2783-5.15979-20.6391-0.355241-8.45906-14.6391-5.15979
74furfural-41.2701-39.2701-5.89573-21.5743-0.42953-9.01063-20.5288-5.89573
754-methyl-1-pentanol-41.2301-33.2301-5.89002-21.5534-0.403536-8.81936-17.3713-5.15376
76Calcium_sulfate-41.1509-37.1509-8.23018-24.0652-0.419582-8.92329-21.726-5.8787
77CaCO3-41.1485-37.1485-10.2871-25.9219-0.663407-10.3951-23.4021-6.85808
782_4-pyrimidinedione-41.1317-41.1317-5.14146-20.5659-0.366946-8.53071-20.5659-4.57019
791_3_8-trihydroxynaphthalene-41.0971-35.0971-3.16131-17.4782-0.233289-7.33114-14.9264-2.56857
802-methyl-3-buten-2-ol-41.0478-37.0478-6.8413-22.5895-0.476579-9.29476-20.3882-5.86397
81Tyramine-41.0444-33.0444-4.10444-19.0511-0.299205-7.9584-15.3378-3.42037
82diallyl_sulfide-41.0363-33.0363-5.86233-21.4521-0.359337-8.45824-17.27-5.86233
83Toluene-41.0338-41.0338-5.86197-21.4507-0.445371-9.08521-21.4507-5.86197
842_3-dihydro-1H-indene-40.8748-40.8748-4.54164-19.6505-0.345898-8.32951-19.6505-4.54164
852-ethyl-furan-40.8323-38.8323-5.83319-21.3454-0.424788-8.91375-20.2999-5.83319
86n-amyl_alcohol-40.698-32.698-6.78299-22.397-0.461711-9.14475-17.9944-6.78299
87styrene-40.6658-38.6658-5.08323-20.3329-0.390477-8.6434-19.3329-5.08323
88benzenepropanal-40.6403-34.6403-4.06403-18.8635-0.302901-7.93849-16.0786-4.06403
89ethyl_acetate-40.6347-36.6347-6.77245-22.3621-0.461213-9.13199-20.1609-6.77245
902-propenal-40.6121-38.6121-10.153-25.584-0.724415-10.6112-24.3241-10.153
91ethyl_pyruvate-40.5989-34.5989-5.07487-20.2995-0.349647-8.32184-17.2995-5.07487
92coumaran-40.5912-40.5912-4.51013-19.5142-0.337854-8.22617-19.5142-4.51013
933-Butenoic_acid-40.4602-36.4602-6.74337-22.2661-0.475555-9.19925-20.0648-6.74337
942_6-dihydroxy_benzoic_acid-40.458-34.458-3.678-18.1917-0.264241-7.56257-15.4938-3.11215
95bicyclo[4.2.0]octa-1_3_5-triene-40.4533-40.4533-5.05666-20.2266-0.388436-8.59822-20.2266-5.05666
96phenylpropanoid_tyrosol-40.433-32.433-4.0433-18.7673-0.292654-7.82123-15.0541-3.67573
97Maltol-40.423-38.423-4.49144-19.4333-0.320542-8.06084-18.4718-4.0423
982-hydroxy_purine-40.3524-38.3524-4.03524-18.7299-0.296443-7.8444-17.8016-3.3627
99diacetyl-40.3363-38.3363-6.72272-22.1979-0.468548-9.13515-21.0973-6.72272
1001-nonanol-40.3268-24.3268-4.03268-18.7181-0.279562-7.68934-11.2915-4.03268
1013-(4-hydroxyphenyl)-1-propanal-40.2837-32.2837-3.66216-18.1134-0.268254-7.57883-14.5162-3.35698
1022-Heptanol-40.2632-30.2632-5.0329-20.1316-0.346505-8.25104-15.1316-4.47369
103thymine-40.1353-40.1353-4.45948-19.295-0.318236-8.00327-19.295-4.01353
1041-hexanol-40.1324-30.1324-5.7332-20.9795-0.392792-8.58455-15.752-5.01655
1056_7-dihydroxy-indan-4-carbaldehyde-40.0881-34.0881-3.0837-17.0491-0.224987-7.12409-14.4973-2.67254
106Hexanal-40.0404-32.0404-5.72006-20.9314-0.39978-8.62196-16.7494-5.72006
1073-Methoxy__5-hydroxy_toluene-40.0333-36.0333-4.00333-18.5818-0.289761-7.74392-16.7252-3.63939
1082-hydroxy-benzoic_acid__methyl_ester-39.9807-33.9807-3.6346-17.9771-0.262782-7.48913-15.2792-3.33172
1092-Octenal_(E)-39.9742-29.9742-4.44158-19.2176-0.316773-7.96958-14.4101-4.44158
110(1R_2S)-ephedrine-39.8219-31.8219-3.31849-17.3938-0.241009-7.25703-13.8995-3.06322
1112_3-dihydro-3_5-dihydroxy-6-methyl-4H-pyran-4-one-39.805-35.805-3.9805-18.4758-0.276186-7.59204-16.6192-3.31708
112Octopamine-39.7962-29.7962-3.61783-17.8941-0.259803-7.43776-13.3977-2.65308
1133-hydroxybenzoic_acid-39.6127-35.6127-3.96127-18.3866-0.288912-7.68206-16.5299-3.60115
1141-methyl-cyclohexene-39.5768-39.5768-5.65383-20.6891-0.411547-8.63841-20.6891-5.65383
115ethyl_trans-1-propenyl_disulfide-39.4983-33.4983-5.64262-20.6481-0.294215-7.71389-17.5115-5.64262
1163-methyl-butanoic_acid-39.4161-35.4161-5.63088-20.6051-0.389788-8.46042-18.5141-5.63088
117acetate-39.3655-39.3655-9.84137-24.7987-0.666714-10.1094-24.7987-9.84137
118butyraldehyde-39.3278-35.3278-7.86556-22.999-0.545431-9.44887-20.6598-7.86556
1196-methylheptanal-39.2918-29.2918-4.36576-18.8895-0.306469-7.79226-14.082-4.36576
120crotonic_acid-39.2444-37.2444-6.54073-21.597-0.461264-8.92281-20.4964-6.54073
121benzeneacetic_acid__methyl_ester-39.2403-33.2403-3.5673-17.6442-0.261306-7.38251-14.9463-3.5673
122D-mannitol-39.1775-17.1775-3.26479-17.1124-0.215058-6.91104-7.50298-2.61184
1232-Nonen-1-ol-39.0988-25.0988-3.90988-18.1481-0.274891-7.49024-11.6498-3.55444
124benzamide-39.0879-37.0879-4.3431-18.7915-0.322678-7.89984-17.83-3.90879
125dihydrocaffeic_acid_(DHCA)-39.0428-29.0428-3.00329-16.6045-0.215513-6.90005-12.3516-2.60285
1262-Methyl-3-phenyl-propanal-39.0265-33.0265-3.54786-17.548-0.263344-7.37475-14.8502-3.54786
1272-methoxy-4-methyl-phenol-38.9522-34.9522-3.89522-18.08-0.281935-7.53478-16.2234-3.54111
128Butanoic_acid-38.909-34.909-6.48483-21.4124-0.446737-8.77776-19.2112-6.48483
129ethanol-38.879-36.879-12.9597-26.9572-0.843949-10.8455-25.5705-12.9597
130Chavicol-38.7879-32.7879-3.87879-18.0038-0.289095-7.57666-15.2188-3.52617
131Acetaldehyde-38.7875-38.7875-12.9292-26.8937-0.880493-10.9825-26.8937-12.9292
1323-buten-2-one-38.5836-36.5836-7.71672-22.5638-0.550502-9.35811-21.3942-7.71672
1332-Methoxy-4-vinyl_phenol-38.5521-32.5521-3.50473-17.3347-0.256723-7.25304-14.6369-3.21267
1344-Hydroxybenzaldehyde-38.5447-34.5447-4.28274-18.5304-0.315635-7.76911-16.6074-3.85447
1355-hydroxy-4-oxo-pentanoic_acid-38.4543-28.4543-4.2727-18.4869-0.293307-7.56955-13.6794-3.84543
1365-(methoxymethyl)-1H-pyrrole-2-carbaldehyde-38.2763-32.2763-3.82763-17.7663-0.275068-7.38642-14.9813-3.82763
1372-cyclopropylthiophene-38.2674-36.2674-4.78343-19.1337-0.308126-7.67001-18.1337-4.78343
138Allyl_isothiocyanate-38.232-34.232-6.372-21.0399-0.385597-8.2603-18.8386-6.372
1394-hydroxybenzyl_methyl_ether-38.2155-32.2155-3.82155-17.7381-0.276603-7.39229-14.9531-3.47414
140allyl_methyl_disulfide-38.1568-32.1568-6.35947-20.9985-0.317381-7.73111-17.6966-6.35947
141isobutyl_acetate-38.116-32.116-4.7645-19.058-0.328145-7.81197-16.058-4.7645
1423-octanol-38.1007-26.1007-4.23341-18.3169-0.292578-7.51685-12.5479-3.81007
143trans-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ol-38.0706-34.0706-3.46096-17.1182-0.25009-7.13004-15.3197-3.17255
1444-hydroxy-3-methoxybenzyl_alcohol-38.035-30.035-3.45773-17.1022-0.246724-7.09349-13.5051-2.92577
1451_2-dimethyl-benzene-38.031-38.031-4.75387-19.0155-0.358242-8.03188-19.0155-4.75387
1462-Ethyl-4_5-dimethyl-phenol-37.9838-33.9838-3.45307-17.0792-0.252868-7.14546-15.2806-3.16531
147(-)-synephrine-37.9318-27.9318-3.16098-16.5682-0.226859-6.88527-12.2003-2.70941
1482-Methyl-benzoxazole-37.8805-37.8805-3.78805-17.5826-0.284503-7.41833-17.5826-3.78805
149benzaldehyde-37.8674-35.8674-4.73343-18.9337-0.356843-7.99839-17.9337-4.73343
150methyl_benzoate-37.8373-33.8373-3.78373-17.5625-0.277922-7.35509-15.7059-3.78373
151heptenoic_acid-37.8343-29.8343-4.20381-18.1888-0.297537-7.5238-14.3428-4.20381
1523_5-dihydroxybenzoic_acid-37.7663-31.7663-3.4333-16.9814-0.246661-7.05943-14.2835-2.9051
153morillol-37.6475-25.6475-4.18306-18.099-0.293644-7.46617-12.3301-3.76475
154dihydrocoumarin-37.6332-37.6332-3.4212-16.9215-0.254014-7.11213-16.9215-3.4212
155isatin-37.587-37.587-3.417-16.9008-0.255468-7.11984-16.9008-3.13225
156canavanine-37.5085-23.5085-3.12571-16.3833-0.214116-6.70352-10.2683-2.67918
1572_4-hexadienal-37.4819-33.4819-5.35456-19.594-0.389933-8.18235-17.5029-5.35456
158N-Methyltyramine-37.4747-29.4747-3.40679-16.8503-0.247842-7.03424-13.2531-3.12289
1592-Propyl-phenol-37.4164-31.4164-3.74164-17.3672-0.274745-7.27251-14.5822-3.74164
1602_6-nonadienol-37.4148-25.4148-3.74148-17.3664-0.266833-7.20182-11.7965-3.40134
1611-octanol-37.3866-23.3866-4.15407-17.9736-0.287095-7.37597-11.2431-4.15407
162Fe3O4-37.2628-29.2628-5.32325-19.4794-0.160928-6.06821-15.2974-5.32325
1631_6-dihydroxynaphthalene-37.2408-33.2408-3.1034-16.2664-0.232517-6.85748-14.5193-2.66006
164(E_E)-2_4-decadienal-37.2209-25.2209-3.38372-16.7362-0.244507-6.97089-11.3404-3.38372
1656-hydroxy-indan-4-carbaldehyde-37.2072-33.2072-3.1006-16.2518-0.229419-6.82278-14.5046-2.86209
166benzoate-37.2065-35.2065-4.13405-17.887-0.307212-7.52013-16.9255-4.13405
167Fenipentol-37.1759-27.1759-3.09799-16.2381-0.226354-6.78845-11.8702-2.85968
168bicyclo_[3.2.0]_hept-6-ene-37.1394-37.1394-5.30563-19.4149-0.39447-8.16385-19.4149-5.30563
169butyl-cyclobutane-37.1067-31.1067-4.63834-18.5533-0.330695-7.69327-15.5533-4.63834
170uracil-37.1037-37.1037-3.71037-17.222-0.264754-7.14319-17.222-3.71037
171methyl_3-hydroxy-benzoate-37.0883-31.0883-3.37167-16.6766-0.243771-6.94735-13.9787-3.09069
172Coumarin-36.9629-36.9629-3.36026-16.6202-0.252931-7.01743-16.6202-3.36026
173alpha-(methylenecyclopropyl)glycine-36.8903-30.8903-4.09893-17.735-0.292469-7.35589-14.8505-3.35367
174gallic_acid-36.8834-28.8834-3.07361-16.1103-0.218103-6.66972-12.616-2.63453
175cis-2-Methyl-5-(1-methylethenyl)-2-cyclohexen-1-ol-36.857-32.857-3.35064-16.5725-0.242117-6.90274-14.774-3.07142
1764-hydroxy-3-methoxybenzaldehyde-36.8466-30.8466-3.34969-16.5679-0.242182-6.90207-13.87-3.07055
1774-hydroxyacetophenone-36.7982-32.7982-3.67982-17.0802-0.270289-7.15308-15.2236-3.34529
178p-synephrine-36.7864-26.7864-3.06553-16.0679-0.220009-6.67736-11.7-2.6276
179methyl_trans-1-propenyl_trisulfide-36.7543-30.7543-5.25061-19.2136-0.241354-6.88267-16.0771-5.25061
180Ethyl-benzenmethanol-36.7376-30.7376-3.67376-17.0521-0.26976-7.14057-14.2671-3.33978
181methyl_propyl_disulfide-36.7125-30.7125-6.11874-20.2036-0.300331-7.39734-16.9017-6.11874
1823_4-dihydroxybenzoic_acid-36.6246-30.6246-3.32951-16.468-0.239205-6.84602-13.7702-2.81728
183fumaric_acid-36.5269-32.5269-4.56587-18.2635-0.320254-7.53195-16.2635-4.56587
1842-hexenal-36.4999-30.4999-5.21427-19.0806-0.371917-7.91304-15.9441-5.21427
185glutamic_acid-36.4985-26.4985-3.64985-16.9411-0.251513-6.94549-12.2995-3.64985
186Ajoene-36.4775-20.4775-2.80596-15.5135-0.155633-5.9163-8.70888-2.80596
187(-)-limonene-36.3899-34.3899-3.63899-16.8907-0.267125-7.07227-15.9624-3.63899
188butyl_butyrate-36.3608-24.3608-3.63608-16.8772-0.252141-6.93378-11.3073-3.63608
1893_8-dihydroxyquinoline-36.3589-32.3589-3.02991-15.8812-0.225613-6.68131-14.1341-2.42393
190methyltartronic_acid-36.2543-30.2543-4.02826-17.4293-0.274504-7.11907-14.5448-3.62543
191p-xylene-36.2056-36.2056-4.5257-18.1028-0.341047-7.64637-18.1028-4.5257
192ethyl_methyl_disulfide-36.1784-32.1784-7.23567-21.1572-0.334322-7.59197-18.818-7.23567
1934-methyl-1-heptanol-36.0011-24.0011-4.00012-17.3075-0.276455-7.10262-11.5385-3.60011
1941-decen-3-one-35.8515-21.8515-3.25923-16.1204-0.232434-6.68505-9.82542-3.25923
195methyl_4-methylvalerate-35.7891-27.7891-3.97657-17.2056-0.274916-7.06156-13.3596-3.97657
196Diallyl_disulfide-35.7853-25.7853-4.47317-17.8927-0.244669-6.79198-12.8927-4.47317
1972_4-pentadiynyl-benzene-35.507-31.507-3.22791-15.9655-0.253307-6.83531-14.1669-3.22791
198hydrous_magnesium_silicate-35.4477-35.4477-11.8159-24.578-0.580253-9.00045-24.578-11.8159
199(R)-3_7-Dimethyl-6-octen-1-ol-35.4431-23.4431-3.2221-15.9368-0.226822-6.58036-10.5411-2.95359
200alpha-myrcene-35.4331-25.4331-3.54331-16.4466-0.260102-6.88632-11.805-3.54331

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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