Protein sequence
Chain D:
VPPLTANQKSLIARLVWXQEGXEQPSEEDLKRVTQTDMPFRQQITEMTILTVQLIVEFAKGLPGFAKISQSDQITLLKACSSEVMMLRVARRXDAATDSVLFANNQAXTRDNXRKAGMAXVIEDLLHFCRCMXSMMMMMDNVHXALLTAIVIFSDRPGLEQPLLVEEIQRXXLNTLRVXILNQNSASPRCAVIFGKILGILTEIRTLGMQNSNMCISLKLKNRKLPPFLEEIWDVA

Chain A:
QELSIERLLEMESLVADPSEEFQFLRVGPDSNVPPKFRAPVSSLCQIGNKQIAALVVWARDIPHFSQLEMEDQILLIKGSWNELLLFAIAWRSMEFLTTTSPPQLMCLMPGMTLHRNSALQAGVGQIFDRVLSELSLKMRTLRVDQAEXVALKAIILLNPDVKGLKNRQEVEVLREKMFLCLDEXCRRSRSSEEGRFAALLLRLPALRSISLKSFEHLFFFHLVADTSIAGXIRDALR

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
  Con.52813031875.691901.6936.7782505.7912.60259209.207512.80236.7782
1ethanol-37.0475-35.0475-12.3492-25.6873-0.804193-10.3346-24.3006-9.26188
22-propenal-36.5638-34.5638-9.14095-23.0337-0.652203-9.55348-21.7738-9.14095
31-hexanol-36.2578-26.2578-5.17968-18.954-0.35487-7.75575-13.7265-4.53222
4CaCO3-36.2431-32.2431-9.06078-22.8317-0.584321-9.1559-20.3119-6.04052
5Acetaldehyde-36.0387-36.0387-12.0129-24.9878-0.818093-10.2042-24.9878-12.0129
61-Butanol-35.745-29.745-7.149-20.9038-0.482258-8.50949-17.395-5.9575
7adonitol-35.6385-17.6385-3.56385-16.5419-0.234239-6.67574-8.18706-2.3759
8acetate-34.7356-34.7356-8.68391-21.8821-0.588301-8.92038-21.8821-8.68391
92-furanmethanol-34.5327-30.5327-4.93324-18.0522-0.352022-7.48762-15.9612-4.31659
10beta-alanine-34.5308-28.5308-5.75513-19.003-0.392003-7.7607-15.7011-5.75513
11Crotonaldehyde-34.4373-32.4373-6.88746-20.1391-0.491344-8.35247-18.9695-6.88746
123-hexen-1-ol-34.1979-26.1979-4.88542-17.8772-0.341447-7.36389-13.6952-4.27474
135-(hydroxymethyl)-2-furaldehyde-33.808-27.808-3.75644-16.2532-0.268088-6.74174-13.3687-3.75644
145-methyl-_2-furancarboxaldehyde-33.6803-31.6803-4.21003-16.8401-0.305884-7.02699-15.8401-4.21003
15isobutyl_acetate-33.4687-27.4687-4.18358-16.7343-0.288135-6.85948-13.7343-4.18358
16(Z)-3-hexen-1-ol-33.4397-25.4397-4.7771-17.4809-0.333876-7.20061-13.2988-4.17996
171_3-Butanediol-33.0171-25.0171-5.50285-18.17-0.366368-7.3643-13.7674-4.12714
18Allyl_isothiocyanate-32.9139-28.9139-5.48564-18.1132-0.33196-7.11128-15.9119-5.48564
19morillol-32.6738-20.6738-3.63042-15.7079-0.25485-6.47979-9.93891-3.26738
20n-amyl_alcohol-32.6037-24.6037-5.43394-17.9425-0.369882-7.32597-13.5399-4.65767
21erythritol-32.4094-18.4094-4.05118-16.2047-0.26539-6.53244-9.20472-2.70079
22D-threitol-32.366-18.366-4.04575-16.183-0.265034-6.52369-9.18301-2.69717
23hexanoic_acid-31.9921-23.9921-3.99901-15.996-0.277834-6.57592-11.996-3.99901
24heptenoic_acid-31.9214-23.9214-3.54682-15.3462-0.251037-6.34795-11.5002-3.54682
25Isobutanol-31.8562-27.8562-6.37123-18.6296-0.429792-7.58371-16.2904-5.30936
262-methoxy-1H-pyrrole-31.6868-29.6868-4.52668-16.5645-0.326277-6.89362-15.519-4.52668
27(As2S2)-31.2777-31.2777-15.6388-24.8251-0.284332-6.52777-24.8251-15.6388
282-Heptanone-31.1299-23.1299-3.89124-15.565-0.272634-6.41671-11.565-3.89124
292_4-hexadienal-31.0536-27.0536-4.43623-16.2335-0.323058-6.77904-14.1425-4.43623
30furfural-31.0282-29.0282-4.43261-16.2203-0.322935-6.77449-15.1747-4.43261
31Hexanal-30.8202-22.8202-4.40289-16.1115-0.307722-6.63657-11.9295-4.40289
32hydrous_magnesium_silicate-30.7803-30.7803-10.2601-21.3419-0.503851-7.81536-21.3419-10.2601
33ethyl_acetate-30.6432-26.6432-5.1072-16.8636-0.347807-6.88655-14.6623-5.1072
342-hexenal-30.5506-24.5506-4.36437-15.9706-0.311296-6.62324-12.834-4.36437
35butyraldehyde-30.5278-26.5278-6.10557-17.8528-0.423386-7.3346-15.5136-6.10557
36Prenol-30.4242-26.4242-5.0707-16.7431-0.353236-6.88918-14.5418-4.34632
373-buten-2-one-30.3196-28.3196-6.06391-17.731-0.432593-7.35374-16.5614-6.06391
382_3-butanediol-30.0851-24.0851-5.01418-16.5565-0.333834-6.71034-13.2545-3.76064
395-hydroxymethyl-5H-furan-2-one-29.9806-25.9806-3.74757-14.9903-0.262761-6.18131-12.9903-3.33117
402-fuanmethanol_acetate-29.6397-23.6397-2.96397-13.7575-0.21151-5.70636-10.9726-2.96397
414-Octanone-29.451-19.451-3.27233-14.1586-0.229712-5.84065-9.35106-3.27233
422-ethyl-furan-29.214-27.214-4.17342-15.2718-0.303919-6.37744-14.2263-4.17342
43crotonic_acid-28.9242-26.9242-4.8207-15.9176-0.339965-6.57636-14.817-4.8207
44Calcium_sulfate-28.827-24.827-5.7654-16.8581-0.293925-6.25094-14.5189-4.11815
45gamma-guanidinooxypropylamine-28.7968-16.7968-3.19964-13.844-0.217867-5.65318-8.07504-2.61789
46beta-phenyl_ethyl_alcohol-28.5837-22.5837-3.17597-13.7416-0.233986-5.76071-10.8571-3.17597
472-methyl-3-buten-2-ol-28.3035-24.3035-4.71725-15.576-0.328614-6.40898-13.3747-4.04336
483-Butenoic_acid-28.0188-24.0188-4.66979-15.4193-0.329323-6.37049-13.218-4.66979
49hexyl_acetate-27.776-15.776-2.7776-12.8925-0.19261-5.29671-7.32255-2.7776
506-hydroxymethyl-3-pyridinol-26.8588-20.8588-2.98431-12.9124-0.214654-5.36995-10.0279-2.68588
51phenol-26.7756-24.7756-3.82508-13.9972-0.28452-5.88659-12.9516-3.34695
522-deoxy-D-ribitol-26.6105-10.6105-2.95673-12.793-0.195456-5.17272-5.10102-2.04697
53ethyl-pyrazine-26.5025-24.5025-3.31281-13.2512-0.245066-5.5627-12.2512-3.31281
541-Deoxy-D-lyxitol-26.3427-12.3427-2.92696-12.6642-0.193488-5.12065-5.93374-2.19522
554-methyl-1-pentanol-26.1929-18.1929-3.74185-13.6926-0.256361-5.60282-9.5105-3.74185
562-amylfuran-26.0394-18.0394-2.60394-12.0864-0.188416-5.03647-8.37316-2.60394
57diacetyl-25.9957-23.9957-4.33262-14.306-0.301967-5.88736-13.2053-4.33262
58diallyl_sulfide-25.9277-17.9277-3.70395-13.5539-0.227037-5.3441-9.37183-3.70395
592_6-nonadienol-25.8714-13.8714-2.58714-12.0084-0.184509-4.97988-6.43854-2.35195
60isoamyl_alcohol-25.854-19.854-4.309-14.228-0.293309-5.80934-10.9261-3.69343
61benzyl_alcohol-25.8118-21.8118-3.22647-12.9059-0.238702-5.41789-10.9059-2.86798
62(E_E)-2_4-Nonadienal-25.7427-15.7427-2.57427-11.9487-0.186269-4.97908-7.30711-2.57427
635-hexenyl-oxirane-25.5194-15.5194-2.83549-12.2684-0.202227-5.08776-7.46095-2.83549
64allyl_trans-1-propenyl_disulfide-25.5126-17.5126-3.18907-12.7563-0.174433-4.84224-8.7563-3.18907
65benzenepropanal-25.3235-19.3235-2.53235-11.7541-0.188742-4.94658-8.96918-2.53235
66Heptanoic_acid-25.2876-15.2876-2.80974-12.157-0.195764-5.00245-7.34952-2.80974
675-hydroxy-4-oxo-pentanoic_acid-25.1654-15.1654-2.79615-12.0982-0.191947-4.95369-7.29074-2.51654
68allyl_methyl_disulfide-25.0659-19.0659-4.17765-13.7943-0.208493-5.0787-10.4924-4.17765
69methyl_cis-1-propenyl_disulfide-25.0014-21.0014-4.1669-13.7588-0.207957-5.06564-11.5575-4.1669
70Fe3O4-24.986-16.986-3.56942-13.0616-0.107907-4.06894-8.87954-3.56942
71Butanoic_acid-24.9461-20.9461-4.15768-13.7283-0.28642-5.62777-11.5271-4.15768
72methyl_propyl_disulfide-24.3626-18.3626-4.06043-13.4072-0.199301-4.90891-10.1053-4.06043
73[Z]-2-nonenal-24.3573-12.3573-2.43573-11.3057-0.17371-4.68844-5.73577-2.43573
74allyl_methyl_trisulfide-24.2408-16.2408-3.46297-12.6721-0.159181-4.53937-8.49-3.46297
75ethyl_methyl_disulfide-24.1489-20.1489-4.82978-14.1224-0.223159-5.06761-11.7832-4.82978
76methyl_propyl_trisulfide-23.6911-15.6911-3.38444-12.3847-0.153539-4.41702-8.20264-3.38444
772_4-heptadienal-23.5732-17.5732-2.94664-11.7866-0.214009-4.91763-8.78658-2.94664
78dimethyl_disulfide-23.5331-21.5331-5.88327-14.8249-0.249852-5.17226-13.565-5.88327
79decane-23.5222-9.52222-2.35222-10.918-0.165328-4.50576-4.41982-2.35222
802_4-pentadiynyl-benzene-23.4457-19.4457-2.13143-10.5422-0.167261-4.51343-8.74364-2.13143
811-octanol-23.4235-9.42354-2.60262-11.2609-0.179871-4.62121-4.53037-2.34235
82Resorcinol-23.3305-19.3305-2.91631-11.6652-0.211887-4.86762-9.66522-2.33305
831-heptanol-23.2074-11.2074-2.90093-11.6037-0.199723-4.75584-5.60372-2.90093
84Allitridum-23.1024-11.1024-2.56693-11.1065-0.129556-4.10446-5.33746-2.56693
85allicin-23.077-13.077-2.56411-11.0943-0.142223-4.231-6.28677-2.56411
86benzaldehyde-23.0599-21.0599-2.88249-11.53-0.217304-4.87074-10.53-2.88249
87styrene-23.0553-21.0553-2.88191-11.5276-0.221379-4.90033-10.5276-2.88191
88catechol-22.7017-18.7017-2.83772-11.3509-0.206177-4.73645-9.35087-2.52242
892_4-pyrimidinedione-22.6335-22.6335-2.82919-11.3168-0.201919-4.69419-11.3168-2.82919
90cyclohexanol-22.6139-20.6139-3.23056-11.8216-0.225787-4.86949-10.7761-2.82674
91[E_E]-1_3_5-Undecatriene-22.5205-10.5205-2.04731-10.1262-0.149883-4.23612-4.73047-2.04731
92coumaran-22.3569-22.3569-2.4841-10.7481-0.186084-4.53083-10.7481-2.4841
93benzeneacetic_acid__methyl_ester-22.3433-16.3433-2.03121-10.0466-0.148787-4.20359-7.34869-2.03121
94dimethyl_malate-22.316-10.316-2.02872-10.0342-0.137634-4.09247-4.63851-1.85966
95octanal-22.2382-10.2382-2.47091-10.691-0.173454-4.41023-4.92201-2.47091
964-pyridinamine-22.2271-22.2271-3.17531-11.6194-0.236163-4.88644-11.6194-2.22271
97allyl_cis-1-propenyl_disulfide-22.2134-14.2134-2.77668-11.1067-0.151876-4.21606-7.10671-2.77668
98Diallyl_disulfide-21.9436-11.9436-2.74295-10.9718-0.150032-4.16486-5.97182-2.74295
99propyl_cis-l-propenyl_tetrasulfide-21.9242-9.92419-2.19242-10.1763-0.103223-3.67458-4.6064-2.19242
1005-(methoxymethyl)-1H-pyrrole-2-carbaldehyde-21.765-15.765-2.1765-10.1024-0.156412-4.20012-7.31745-1.97863
1012-methyl-phenol-21.7482-19.7482-2.71853-10.8741-0.201123-4.56495-9.8741-2.41647
1023-methyl-butanoic_acid-21.647-17.647-3.09243-11.3162-0.214068-4.6464-9.22513-3.09243
103indole-21.5589-21.5589-2.39544-10.3645-0.184035-4.40607-10.3645-2.39544
104(Z)-3-Hexanol-21.4942-13.4942-3.0706-11.2363-0.210373-4.59773-7.0542-2.68677
105Toluene-21.4421-21.4421-3.06316-11.2091-0.232728-4.74746-11.2091-3.06316
106succinic_acid_methyl_ester-21.2348-13.2348-2.35942-10.2086-0.161966-4.17997-6.36261-2.35942
1072-Octenal_(E)-21.1356-11.1356-2.3484-10.1609-0.167488-4.21377-5.35344-2.3484
108ethyl_trans-1-propenyl_disulfide-20.9786-14.9786-2.99694-10.9667-0.156265-4.09705-7.83017-2.99694
109Tyramine-20.7853-12.7853-2.07853-9.64767-0.151521-4.03021-5.9344-1.73211
110heptanal-20.7833-10.7833-2.59791-10.3917-0.182019-4.28399-5.39166-2.59791
1112-propene-1-sulfinothioic_acid_S-(E)-1-propenyl_ester-20.7737-12.7737-2.30819-9.98696-0.128027-3.8087-6.14097-2.30819
1122-Nonen-1-ol-20.7725-6.77248-2.07725-9.64173-0.146044-3.97943-3.14351-2.07725
113fumaric_acid-20.748-16.748-2.5935-10.374-0.18191-4.27828-8.37398-2.5935
1142_4-Heptanedione-20.6802-12.6802-2.29779-9.94198-0.161354-4.10169-6.09598-2.29779
115(3R)-2-hydroxymethylbutane-1_2_3_4-tetrol-20.6071-2.60712-2.06071-9.56498-0.135443-3.86009-1.21012-1.37381
116succinic_acid-20.5611-14.5611-2.57014-10.2805-0.177141-4.21506-7.28055-2.57014
117hydroquinone-20.5302-16.5302-2.56628-10.2651-0.186455-4.28339-8.26512-2.05302
118(E)-2-decenal-20.4157-6.41565-1.85597-9.17978-0.13236-3.8068-2.88476-1.85597
1192-Hydroxy-benzaldehyde-20.4007-16.4007-2.26675-9.80765-0.167057-4.11199-7.88465-2.04007
120Ethyl_hexanoate-20.3288-8.32882-2.03288-9.4358-0.140969-3.87658-3.8659-2.03288
121ethyl_cis-1-propenyl_disulfide-20.299-14.299-2.89986-10.6115-0.151203-3.96433-7.47492-2.89986
1228-nonen-2-one-20.1074-8.10739-2.01074-9.33302-0.143401-3.87039-3.76312-2.01074
123phenylacetaldehyde-19.8891-15.8891-2.2099-9.56169-0.165544-4.03071-7.63869-2.2099
124L-pyroglutamic_acid-19.8807-17.8807-2.20897-9.55766-0.155187-3.94373-8.59616-2.20897
125D-mannitol-19.72522.27481-1.64377-8.61577-0.108278-3.479580.993616-1.23282
1264-methyl-1-heptanol-19.6548-7.65478-2.18386-9.44903-0.15093-3.87767-3.68003-1.96548
127ethyl_pyruvate-19.6499-13.6499-2.45624-9.82494-0.169229-4.02777-6.82494-2.45624
128Fenipentol-19.6463-9.64625-1.63719-8.58129-0.119621-3.58747-4.21339-1.51125
129phenylpropanoid_tyrosol-19.5872-11.5872-1.95872-9.09155-0.141772-3.78888-5.37828-1.63226
130Hexanedioic_acid-19.5739-9.57388-1.95739-9.08539-0.135813-3.73335-4.4438-1.95739
1314-hydroxybenzyl_alcohol-19.5372-13.5372-2.1708-9.39251-0.157388-3.91651-6.50801-1.95372
1323-methylene-undecane-19.3884-3.38838-1.6157-8.46865-0.115193-3.51158-1.48001-1.6157
1331-methyl-cyclohexene-19.3497-19.3497-2.76424-10.1152-0.201211-4.22345-10.1152-2.76424
1346-cis-nonenal-19.3342-7.33424-1.93342-8.97416-0.137887-3.72157-3.40425-1.93342
135undecane-19.226-3.22597-1.74782-8.64485-0.123005-3.56917-1.45054-1.74782
136dimethyl_trisulfide-19.1851-15.1851-3.83702-11.2195-0.151964-3.82433-8.8803-3.83702
137Phenethyl_isothiocyanate-19.1763-13.1763-1.7433-8.62251-0.117479-3.50883-5.92464-1.7433
1382-cyclopropylthiophene-19.003-17.003-2.37538-9.50152-0.153011-3.80881-8.50152-2.37538
1392-Heptanol-18.9535-8.95346-2.36918-9.47673-0.163113-3.88409-4.47673-2.10594
140n-nonane-18.9435-6.94353-2.10484-9.1071-0.147708-3.75643-3.3381-2.10484
141glutaric_acid_methyl_ester-18.751-8.75103-1.8751-8.70346-0.1292-3.5681-4.06187-1.8751
1423-nonanone-18.7214-6.72143-1.87214-8.68972-0.131624-3.5865-3.11981-1.87214
1434-phenyl-2-butanone-18.5932-12.5932-1.69029-8.36031-0.125463-3.51351-5.66244-1.69029
144bicyclo[4.2.0]octa-1_3_5-triene-18.474-18.474-2.30925-9.23701-0.177389-3.9266-9.23701-2.30925
1452-Methyl-benzoxazole-18.4393-18.4393-1.84393-8.55876-0.138489-3.61106-8.55876-1.84393
1463-phenylpropanoic_acid-18.4111-12.4111-1.67374-8.27846-0.12343-3.47158-5.58059-1.67374
1472-methoxyphenol-18.3995-14.3995-2.04439-8.84556-0.148223-3.68844-6.92256-2.04439
1483-methyl-phenol-18.209-16.209-2.27613-9.10451-0.168393-3.82207-8.10451-2.02322
149Benzyl_acetate-18.1875-12.1875-1.65341-8.17792-0.121113-3.42173-5.48005-1.65341
150capric_aldehyde-18.187-2.18696-1.65336-8.17766-0.116389-3.37658-0.983355-1.65336
151butyl-cyclobutane-18.147-12.147-2.26837-9.07348-0.161726-3.76238-6.07348-2.26837
152methyl_trans-1-propenyl_trisulfide-17.9134-11.9134-2.55906-9.36437-0.117632-3.35449-6.22783-2.55906
153decanone-17.8024-3.80243-1.6184-8.00476-0.113928-3.30519-1.70974-1.6184
154thymine-17.7852-17.7852-1.97614-8.55024-0.14102-3.5465-8.55024-1.77852
155pyroglutamic_acid-17.6705-15.6705-1.96339-8.49511-0.137935-3.50529-7.53361-1.96339
156nonanoic_acid-17.4746-3.47458-1.5886-7.85735-0.111143-3.23767-1.56233-1.5886
157glutamic_acid-17.4282-7.42816-1.74282-8.08943-0.120098-3.3165-3.44784-1.58438
1586-methylheptanal-17.2582-7.25822-1.91758-8.29689-0.134611-3.42261-3.48939-1.91758
1592-hydroxy_purine-17.2563-15.2563-1.72563-8.00966-0.126771-3.35458-7.08134-1.56875
1601-nonanol-17.2362-1.23621-1.72362-8.00034-0.119489-3.28652-0.573799-1.72362
1611-decen-3-one-17.2152-3.21518-1.56502-7.74071-0.11161-3.21003-1.44569-1.56502
162glucosinalbin-17.0898-15.0898-2.13623-8.54492-0.158043-3.58716-7.54492-1.89887
163ethyl_methyl_trisulfide-17.0694-11.0694-2.8449-9.39366-0.121686-3.28518-6.09173-2.8449
164S-allylcysteine-17.0648-5.06477-1.70648-7.92076-0.106515-3.14198-2.35086-1.55134
165Orcinol-17.032-13.032-1.89245-8.18815-0.137207-3.41431-6.26515-1.54837
166alpha-(methylenecyclopropyl)glycine-16.9188-10.9188-1.87987-8.13373-0.134134-3.3736-5.24923-1.53808
1672-Nonanol-16.9107-2.91073-1.69107-7.84927-0.117232-3.22446-1.35104-1.53734
1681H-Benzimidazole-2-amine-16.6968-16.6968-1.66968-7.74997-0.125393-3.26974-7.74997-1.51789
169p-synephrine-16.6593-6.65931-1.38828-7.27662-0.0996346-3.02395-2.90872-1.38828
170pyrogallic_acid-16.5967-10.5967-1.84408-7.97886-0.131607-3.30959-5.09437-1.38306
171pentyl_benzene-16.5511-8.55112-1.50465-7.44212-0.111652-3.12733-3.84496-1.50465
1725-Pentyl-3H-furan-2-one-16.4751-8.47505-1.49773-7.40791-0.106841-3.0723-3.81076-1.49773
1732-undecanol-16.42831.5717-1.36902-7.17572-0.095346-2.952310.686504-1.26372
174Coumarin-16.3725-16.3725-1.48841-7.36179-0.112034-3.10833-7.36179-1.48841
1754-Hydroxybenzaldehyde-16.2425-12.2425-1.80472-7.80857-0.133006-3.27385-5.88557-1.80472
176dimethyl_tetrasulfide-16.2118-10.2118-2.70196-8.92167-0.102406-2.99683-5.61975-2.70196
177bicyclo_[3.2.0]_hept-6-ene-16.2108-16.2108-2.31582-8.47431-0.17218-3.56339-8.47431-2.31582
1783_7-Dimethyl-1_3_7-octatriene-16.1587-8.15868-1.61587-7.5002-0.118615-3.14039-3.78692-1.61587
179benzamide-15.9498-13.9498-1.7722-7.66784-0.131668-3.22351-6.70634-1.59498
180cinnamyl_alcohol-15.8736-9.87364-1.58736-7.36789-0.11831-3.10069-4.58294-1.44306
181Chavicol-15.8412-9.84117-1.58412-7.35282-0.118068-3.09435-4.56787-1.44011
182methyl_cis-1-propenyl_trisulfide-15.8116-9.81165-2.25881-8.26567-0.10383-2.96091-5.12912-2.25881
183methyltartronic_acid-15.7673-9.76735-1.75193-7.58015-0.119385-3.09615-4.69565-1.57673
184alliin-15.6618-3.66176-1.4238-7.04222-0.0888813-2.7936-1.64649-1.30515
1852_3-dihydro-1H-indene-15.5337-15.5337-1.72597-7.46784-0.131452-3.16548-7.46784-1.72597
186capric_acid-15.4370.563047-1.28641-6.74271-0.0901418-2.779820.245934-1.28641
1872_6-dimethyl-1_5_7-octatrien-3-ol-15.2912-5.29119-1.39011-6.8756-0.100449-2.8638-2.37915-1.27427
188trans-1-Phenyl-1-pentene-15.1789-9.17887-1.3799-6.82509-0.103807-2.88117-4.12723-1.3799
189p-xylene-14.9525-14.9525-1.86907-7.47627-0.140849-3.15787-7.47627-1.86907
190(E)-beta-ocimene-14.8804-8.88035-1.48804-6.90685-0.109231-2.89195-4.1219-1.48804
1911_2-dimethyl-benzene-14.8688-14.8688-1.8586-7.43438-0.14006-3.14018-7.43438-1.8586
1921_4-Benzenediamine-14.751-14.751-1.84387-7.3755-0.136401-3.09614-7.3755-1.84387
1932-amino-2-deoxyglucose-14.61985.38017-1.21832-6.3858-0.0815957-2.593292.35001-1.1246
194D-glucose-14.51375.48635-1.20947-6.33942-0.0805616-2.569772.39638-1.03669
195cinnamaldehyde-14.4305-10.4305-1.44305-6.69803-0.109194-2.83305-4.84139-1.44305
1963-Methoxyphenol-14.2537-10.2537-1.58374-6.85244-0.114825-2.85735-4.92944-1.42537
1972-methyl-decane-14.1345-0.134506-1.28496-6.3555-0.0904308-2.62397-0.06048-1.28496
1982-Ethyl-hexenal-14.1274-6.12742-1.56971-6.79176-0.111952-2.81656-2.94576-1.56971
1994-(4-hydroxyphenyl)-2-butanone-14.1272-6.12725-1.17727-6.17064-0.086039-2.5799-2.67632-1.08671
2001H-Indol-5-ol-14.1121-12.1121-1.41121-6.55024-0.105989-2.76364-5.62192-1.41121

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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