Protein sequence
Chain A:
ADIQMTQSPSSLSASVGDRVTITCQASQDIIKXLNWXQQTPGKAPKLLIXEASNLQAGVPSRFSGSGSGTDXTFTISSLQPEDIATXXCQQXQSLPKTFGQGTKLQITR

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
1Isostrychnine-87.9739-83.9739-3.51896-30.0867-0.261499-12.6491-28.7187-3.51896
24-(7-Hydroxy-2_2-dimethyl-9betaH-1_3_5-trioxa-cyclopenta[alpha]naphthalen-3alpha-ylmethyl)-_benzene-1_2-diol-86.1412-76.1412-3.44565-29.4599-0.250156-12.2898-26.0399-3.44565
3hydroylindestenolide-84.541-82.541-4.69672-32.2584-0.343252-13.487-31.4953-4.69672
4(-)-anagyrine-83.8363-83.8363-4.65758-31.9896-0.343128-13.4104-31.9896-4.65758
5compound_2-83.5545-73.5545-3.97879-30.2852-0.295997-12.7372-26.6606-3.97879
6(Z)-7-hydroxynuciferol-82.6453-68.6453-4.86149-32.1417-0.352694-13.4053-26.6969-4.5914
75-hydroxy-2-(2-phenylethyl)chromone-82.0941-74.0941-4.1047-30.2437-0.308298-12.7604-27.2965-4.1047
8(Z)-lanceol-82.0631-70.0631-5.12894-32.5668-0.372435-13.5867-27.8046-5.12894
92-undecyl-4(1H)-quinolone-81.8864-61.8864-3.72211-29.2239-0.273463-12.2398-22.0862-3.72211
10gentiopicroside-81.1663-65.1663-3.12178-27.398-0.220363-11.3231-21.9971-3.12178
116_7-dihydroxy-2-(2-phenylethyl)-5_6_7_8-tetrahydrochromone-81.0155-71.0155-3.85788-29.3649-0.28296-12.2919-25.7403-3.85788
12Diazinon-80.916-66.916-4.25874-30.3238-0.265875-12.0295-25.0772-4.25874
13methyl_(E)-[8]-shogaol-80.8968-56.8968-3.51725-28.446-0.254041-11.8465-20.0068-3.51725
14americanol_A-80.77-64.77-3.36542-28.0014-0.244518-11.6843-22.4545-3.10654
152-(2-phenylethyl)chromone-80.7647-74.7647-4.25077-30.2671-0.322695-12.8158-28.0185-4.25077
162-nonyl-4(1H)-quinolone-80.6211-64.6211-4.03106-29.7011-0.297068-12.4523-23.8066-4.03106
176-hydroxy-2-(2-hydroxy-2-phenylethyl)chromone-80.5903-70.5903-3.83763-29.2108-0.285496-12.2854-25.5862-3.83763
18(2S_7R)-2_12_13-trihydroxy-10-campherene-80.5356-64.5356-4.4742-30.7301-0.316623-12.7108-24.625-4.02678
193_4-methylenedioxyphenylpropiophenone-80.4882-72.4882-4.23622-30.1634-0.316544-12.7047-27.1654-4.23622
202-[2-(4-methoxyphenyl)-ethyl]chromone-80.4815-72.4815-3.83245-29.1713-0.287118-12.2975-26.2717-3.83245
216-hydroxy-2-(2-phenylethyl)chromone-80.2917-72.2917-4.01459-29.5797-0.301529-12.4803-26.6325-4.01459
223_3-dihydroxy-2-(4-hydroxybenzyl)-5-methoxybibenzyl-80.289-62.289-3.08804-27.1018-0.229138-11.3886-21.0259-2.97367
23hexahydrofarnesyl_acetone-80.2736-62.2736-4.22492-30.083-0.305897-12.5383-23.3374-4.22492
24methyl_diacetoxy-[4]-gingerdiol-80.2628-54.2628-3.08703-27.0929-0.219034-11.2162-18.3166-3.08703
25salvianonol-80.1857-66.1857-3.64481-28.6169-0.266983-11.9736-23.6206-3.64481
2610(E)-beta-Santalic_acid-79.8725-71.8725-4.69838-31.0633-0.342333-12.9742-27.952-4.69838
27jatamol_B-79.7807-67.7807-3.46873-28.0536-0.24896-11.6585-23.834-3.46873
28dihydro-[6]-paradol-79.7164-55.7164-3.98582-29.3678-0.284302-12.1794-20.5261-3.98582
293-acetoxy-[4]-gingerdiol-79.7017-55.7017-3.6228-28.4442-0.256789-11.7716-19.879-3.6228
30lindestrene-79.5264-79.5264-4.9704-31.5601-0.371109-13.2895-31.5601-4.9704
31(Z)-1beta-hydroxy-2-hydrolanceol-79.5034-65.5034-4.67667-30.9197-0.333546-12.8226-25.475-4.67667
32(E)-[4]-shogaol-79.4492-63.4492-4.41384-30.3155-0.31996-12.6403-24.2104-4.41384
33isoandrographolide-79.3072-67.3072-3.17229-27.1227-0.226308-11.2489-23.0188-3.30447
346-gingerdiol_3-monoacetate-79.2943-51.2943-3.30393-27.4898-0.2343-11.3785-17.7827-3.30393
35sugetriol_triacetate-79.291-67.291-2.93671-26.4303-0.209515-10.962-22.4303-2.93671
36erythro-Magnolignan_B-79.2458-57.2458-3.44547-27.8655-0.250508-11.6303-20.1296-3.44547
37shancigusin_C-79.0293-61.0293-3.16117-27.0277-0.234948-11.3636-20.8717-3.03959
38acetoxydihydro-[6]-paradol-78.9553-52.9553-3.43284-27.7634-0.244876-11.5143-18.6209-3.43284
391-methyl-2-nonyl-4(1H)-quinolone-78.9252-62.9252-3.75834-28.6072-0.276527-11.9873-22.8079-3.75834
40neobritannilactone_A-78.902-64.902-3.58646-28.1588-0.254213-11.6535-23.1624-3.58646
41andrographolide-78.837-66.837-3.03219-26.6117-0.216308-11.0368-22.561-3.03219
422-methoxy-4_5-dihydrofuranodien-6-one-78.741-76.741-4.3745-30.0453-0.319704-12.5617-29.2822-4.3745
43(E)-[5]-shogaol-78.7292-60.7292-4.14364-29.5042-0.300108-12.2984-22.7586-4.14364
44[4]-gingerol-78.6475-58.6475-4.13934-29.4736-0.295305-12.224-21.9785-3.93237
45mumefural-78.6127-58.6127-3.74346-28.494-0.263624-11.7668-21.2448-3.74346
46hancinone-78.6045-70.6045-3.14418-26.8824-0.230945-11.2582-24.1464-3.14418
47R-5-O-methylatifolin-78.5645-64.5645-3.57111-28.0383-0.259841-11.7054-23.042-3.57111
48beta-selinene-78.5103-76.5103-5.23402-31.8344-0.38421-13.3293-31.0234-5.23402
49curcumadionol-78.4958-68.4958-4.36088-29.9518-0.316121-12.4886-26.1361-4.36088
50belamcandol_B-78.3753-46.3753-3.13501-26.804-0.224888-11.1372-15.8601-3.01444
51Aractylenolide_II-78.3531-78.3531-4.609-30.4724-0.337278-12.7458-30.4724-4.609
52[4]-gingerdiol-78.3063-56.3063-4.12138-29.3458-0.291815-12.1404-21.1011-4.12138
53alpha-curcumene-78.2944-70.2944-5.21962-31.7468-0.383154-13.2926-28.503-5.21962
546-hydroxy-2-[2-(4-methoxylphenyl)rthyl]chromone-78.2842-68.2842-3.55837-27.9383-0.264199-11.7425-24.3695-3.55837
559(E)-11-hydroxy-beta-santalol-78.2736-66.2736-4.60433-30.4415-0.331188-12.66-25.7745-4.60433
56methyl_(E)-[4]-shogaol-78.2265-62.2265-4.11718-29.3159-0.298192-12.2199-23.3198-4.11718
57(+)-isomatrine-78.2157-78.2157-4.34532-29.8449-0.314926-12.4432-29.8449-4.34532
58(Z)-beta-santalol-78.174-68.174-4.88587-31.0234-0.354785-12.9428-27.0549-4.59847
59(5S)-7-(4-hydroxy-phenyl)-5-methoxy-1-phenylheptan-3-one-78.1079-58.1079-3.396-27.4654-0.250032-11.5114-20.4327-3.396
60andrographolactone-78.038-72.038-3.54718-27.8504-0.263293-11.7044-25.7091-3.54718
61demethoxy-[6]-gingerol-77.9991-55.9991-4.10522-29.2306-0.295058-12.1533-20.986-4.10522
62Isostrychnine-N-oxide-77.9752-73.9752-2.99905-26.3208-0.221255-11.0391-24.9706-3.11901
63[8]-gingerdiol-77.9655-47.9655-3.3898-27.4153-0.240304-11.3463-16.8663-3.3898
6419-norandrographolides_C-77.9547-69.9547-3.54339-27.8207-0.259519-11.6399-24.9656-3.54339
658-hydroxyisogermafurenolide-77.9534-71.9534-4.33074-29.7448-0.313936-12.4023-27.4553-4.33074
661-Methyl-2-undecyl-4(1H)-quinolone-77.9162-57.9162-3.38766-27.398-0.248562-11.47-20.3653-3.38766
678-hydroxy-1-methoxy-(Z)-9-heptadecene-4_6-diyn-3-one-77.8971-51.8971-3.70939-28.2346-0.268252-11.7633-18.8106-3.70939
683_6-epoxy-1-(4-hydroxy-3-methoxyphenyl)-3_5-decadiene-77.8821-61.8821-3.8941-28.692-0.283883-11.9859-22.7975-3.8941
69trans-sulfurous_acid_allyl_ester_3-allylsufanyl-allyl_ester-77.8682-59.8682-5.56201-32.3085-0.332313-12.6306-24.8401-5.56201
70linderalactone-77.8637-77.8637-4.32576-29.7106-0.318751-12.4559-29.7106-4.32576
71(E)-beta-santalal-77.8438-69.8438-4.86524-30.8923-0.356549-12.9277-27.7175-4.86524
72beta-santalol-77.841-67.841-4.86506-30.8912-0.353274-12.8877-26.9227-4.57888
73methoxy-[4]-gingerol-77.7933-57.7933-3.88967-28.6593-0.277485-11.8861-21.2912-3.88967
74(5R)-5-hydroxy-1_7-diphenylheptan-3-one-77.7477-59.7477-3.70227-28.1804-0.275344-11.8509-21.6561-3.70227
751_7-diphenyl-3_5-heptadione-77.7114-61.7114-3.70054-28.1673-0.277194-11.8737-22.3679-3.70054
762-O-acetyl-8_12-epoxygermacra-1(10)_4_7_11-tetraene-77.6828-73.6828-3.88414-28.6186-0.283157-11.9553-27.145-3.88414
77Hematoxylin-77.6722-67.6722-3.53056-27.7199-0.256961-11.5735-24.1511-3.53056
7814-deoxy-14_15-didehydroandrographolide-77.6294-67.6294-3.23456-26.9126-0.233525-11.2063-23.4458-3.37519
79(4E)-7-(4-hydroxyphenyl)-1-phenylhept-4-en-3-one-77.5797-61.5797-3.69427-28.1196-0.276725-11.8535-22.3202-3.69427
80stenine-77.5744-75.5744-3.87872-28.5787-0.279653-11.8947-27.8419-3.87872
813_19-dihydroxy-ent-labda-8(17)_12-dien-16_15-olide-77.5269-67.5269-3.23029-26.8771-0.231811-11.169-23.4103-3.37074
826-[(1S__2R)-2__3-_dihydroxy-l-methoxy-3-methylbutyl]-7-methoxycoumarin-77.5177-63.5177-3.52353-27.6648-0.25142-11.4745-22.6684-3.52353
833-(3_4-Dihydroxybenzyl)-7-hydroxychroman-4-one-77.503-67.503-3.69062-28.0918-0.270732-11.7596-24.4672-3.52287
84trans-beta-santalol-77.4936-67.4936-4.84335-30.7534-0.351697-12.8302-26.7849-4.84335
85(-)-baptifoline-77.4315-75.4315-4.07534-29.0179-0.297436-12.1267-28.2684-4.07534
861-(1_5-Dimethyl-4-hexenyl)-4-methyl-benzene-77.3957-69.3957-5.15971-31.3824-0.38253-13.1836-28.1386-5.15971
87R-dalbergiphenol-77.3846-65.3846-3.86923-28.5087-0.284158-11.9387-24.0879-3.86923
88beta-eudesmol-77.3738-73.3738-4.83586-30.7058-0.34797-12.7715-29.1184-4.83586
89isocembrene-77.3713-75.3713-3.86856-28.5038-0.288243-11.9942-27.767-3.86856
90(6R)-dehydroxysipanolinolide-77.3552-65.3552-4.29751-29.5165-0.311527-12.3072-24.9377-4.29751
91neostenine-77.3331-75.3331-3.86666-28.4898-0.278783-11.8577-27.753-3.86666
92(3R)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptanes-77.2783-51.2783-2.97224-26.0855-0.21561-10.8791-17.3092-2.97224
93Homoisoflavon-77.2569-73.2569-4.54452-30.046-0.344454-12.7155-28.4904-4.54452
944-allyl-2-(3-methylbut-2-en-1-yl)phenol-77.1817-67.1817-5.14545-31.2957-0.381552-13.148-27.2409-5.14545
95l-tetrahyrocoptisine-77.1712-77.1712-3.21547-26.7538-0.238672-11.2436-26.7538-3.21547
967_8-Methylenedioxy-3-(4-hydroxybenzyl)chroman-77.1642-71.1642-3.67449-27.9689-0.27142-11.7352-25.7942-3.67449
973_5_2-trihydroxy-4-methyl_bibenzyl-77.1336-65.1336-4.2852-29.432-0.315762-12.3391-24.8531-4.2852
981-(3_4-methylenedioxyphenyl)-decane-77.1244-59.1244-4.05918-28.9028-0.293944-12.0471-22.1572-4.05918
99tetrahydrodemethoxycurcumin-77.1119-55.1119-3.08448-26.3719-0.225226-11.0227-18.848-3.08448
100licarin_B-77.1097-69.1097-3.2129-26.7324-0.237729-11.2228-23.959-3.2129
1019_17-octadecadienal-77.1038-47.1038-4.0581-28.8951-0.291579-12.0126-17.6524-4.0581
1023_6-epoxy-1-(4-hydroxy-3-methoxyphenyl)-3_5-dodecadiene-77.0891-57.0891-3.50405-27.5118-0.254926-11.4851-20.3741-3.50405
1035-acetoxy-[6]-gingerol-77.0839-51.0839-3.21183-26.7235-0.229134-11.0834-17.7098-3.21183
104(-)-beta-elemene-77.0168-71.0168-5.13445-31.2288-0.37322-13.033-28.7959-5.13445
1055-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-3-heptanone-77.0143-53.0143-3.08057-26.3385-0.223624-10.9872-18.1306-3.08057
106tristin-77.0116-63.0116-4.05324-28.8606-0.295882-12.0617-23.614-4.05324
107[6]-gingerol-76.989-52.989-3.66614-27.9054-0.261531-11.5734-19.2064-3.66614
108(+)-sophoramine-76.9099-76.9099-4.27277-29.3466-0.314779-12.3024-29.3466-4.27277
1095-dimethoxybibenzy-76.8569-62.8569-3.84285-28.3143-0.280189-11.8288-23.1567-3.84285
110(4E)-1_7-diphenylhept-4-en-3-one-76.8359-62.8359-3.8418-28.3066-0.29066-11.9721-23.149-3.8418
111methyl_[6]-gingerol-76.8107-52.8107-3.4914-27.4124-0.249059-11.3688-18.8473-3.4914
112demethoxy-[6]-shogaol-76.7695-56.7695-4.0405-28.7698-0.294857-12.0225-21.2747-4.0405
113(Z)-alpha-bisabolene-76.7251-70.7251-5.11501-31.1105-0.375474-13.0262-28.6776-5.11501
114Z-ligustilide_dimer_E-232-76.669-68.669-2.73818-25.2484-0.201515-10.5807-22.6139-2.73818
1156-methoxy-2[2-(3-methoxyphenyl)ethyl]chromone-76.6613-66.6613-3.3331-26.9567-0.247028-11.3231-23.4404-3.3331
1163_4-dihydroxy-5_5-dimethoxydihydrostilbene-76.6139-62.6139-3.8307-28.2248-0.279303-11.7914-23.0672-3.8307
1171-(3_4-dimethoxyphenyl)-5-hydroxy-decan-3-one-76.6137-50.6137-3.33103-26.94-0.237614-11.1728-17.7975-3.33103
1181-(4-hydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-one-76.6038-60.6038-3.6478-27.7658-0.273244-11.7044-21.9665-3.6478
1196-methoxy-2-(2-phenylethyl)chromone-76.5525-68.5525-3.64536-27.7472-0.273102-11.6972-24.8476-3.64536
120gibberellin__A73-Me-76.4875-72.4875-3.18698-26.5167-0.232915-11.0865-25.13-3.18698
121[8]-paradol-76.4377-50.4377-3.47444-27.2793-0.249446-11.3378-18.0004-3.47444
122magnaldehyde-76.3965-64.3965-4.02087-28.63-0.300452-12.0589-24.133-4.02087
123[6]-isoshogaol-76.383-56.383-3.81915-28.1397-0.276388-11.7266-20.7717-3.81915
124trans-alpha-bergamotol-76.3572-66.3572-4.77233-30.3024-0.34654-12.6421-26.3339-4.77233
125(3S_5S)-[6]-gingerdiol-76.2779-50.2779-3.63228-27.6477-0.257353-11.4404-18.2237-3.63228
126falcarinol-76.2622-54.2622-4.23679-29.0995-0.312087-12.1983-20.7049-4.23679
127threo-Magnolignan_B-76.2462-54.2462-3.31505-26.8108-0.241026-11.1901-19.0748-3.17693
128broussonin_A-76.2058-62.2058-4.01083-28.5586-0.295024-11.9659-23.312-4.01083
129(5R)-5-hydroxy-7-(3-methoxy-4__5-dihydroxyphenyl)-l-phenyl-3-heptanone-76.1942-52.1942-3.04777-26.058-0.221243-10.8702-17.8502-3.04777
130(3R)-1_7-Bis(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-76.1717-56.1717-3.46235-27.1844-0.255296-11.3993-20.0467-3.46235
131magnolol-76.1659-62.1659-3.80829-28.0597-0.28599-11.8383-22.9021-3.80829
132atractylenolide_II-76.1034-76.1034-4.47667-29.5975-0.327594-12.3798-29.5975-4.47667
133cannabinol-76.086-66.086-3.30809-26.7544-0.245108-11.2371-23.2381-3.30809
134helioscopinolide__C-76.0678-74.0678-3.3073-26.748-0.24043-11.1634-26.0448-3.45763
135propranolol-76.067-62.067-4.00353-28.5066-0.293312-11.9282-23.26-4.00353
1361_7-diphenyl-5-heptene-3-one-76.0542-62.0542-3.80271-28.0186-0.287703-11.8503-22.861-3.80271
1373-O-methylbrazilin-76.0459-68.0459-3.45663-27.1395-0.253235-11.356-24.2844-3.45663
1385-acetoxy-3-deoxy-[6]-gingero-76.037-50.037-3.30596-26.7372-0.235825-11.0887-17.5947-3.30596
1393-O-methylgigantol-76.0339-62.0339-3.62066-27.5593-0.263705-11.5092-22.4848-3.62066
1408-angeloyloxy-3_4-epoxy-bisabola-7(14)_10-dien-2-one-76.033-62.033-3.16804-26.3592-0.228723-10.9758-21.5056-3.16804
141heptadeca-1-ene-9_10-epoxy-4_6-diyne-3_8-diol-76.0328-52.0328-4.00173-28.4938-0.289784-11.8766-19.4996-3.80164
142stilbostemin_P-75.9706-61.9706-3.61765-27.5363-0.263485-11.4996-22.4619-3.61765
1434-(4-hydroxybenzyl)-3-(3-hydroxy-phenethyl)furan-2(5H)-one-75.9618-61.9618-3.30269-26.7107-0.244774-11.2198-21.7879-3.16507
144benzofuranpropanol-75.9468-55.9468-3.03787-25.9734-0.219267-10.8143-19.1335-2.92103
1453_5-dihydroxy-2-methoxy-4-methylbibenzy-75.9189-63.9189-3.99573-28.4511-0.293913-11.9208-23.954-3.99573
146benzyl_salicylate-75.9014-65.9014-4.46479-29.5189-0.332557-12.42-25.6298-4.46479
1476-(4-hydroxyphenyl)-4-hydroxyhexan-2-one-75.892-61.892-5.05947-30.7727-0.364431-12.8037-25.096-5.05947
148piperanine-75.8761-67.8761-3.61315-27.5021-0.264057-11.4984-24.6024-3.61315
149(2S_3R)-13-hydroxyneosandalnol-75.8179-59.8179-4.21211-28.93-0.298076-11.9662-22.8248-3.7909
150maristeminol-75.8061-69.8061-3.29592-26.656-0.235078-11.0545-24.5462-3.29592
151ent-labda-8(17)_13-diene-15_16_19-triol-75.7932-59.7932-3.29536-26.6515-0.236517-11.0758-21.0253-3.15805
1521_3-bis-di-p-hydroxyphenyl-4-penten-1-one-75.7914-61.7914-3.78957-27.9218-0.28249-11.7512-22.7641-3.78957
1533_6-furan-7-(4_-hydroxy-3_-methoxyphenyl)-1-phenylheptane-75.7602-61.7602-3.29392-26.6398-0.245688-11.2139-21.717-3.44364
154trans-sulfuric_acid_allyl_ester_3-allylsulfanyl-allyl_ester-75.7425-57.7425-5.0495-30.7121-0.302581-12.0182-23.4135-5.0495
1557-shogaol-75.7181-53.7181-3.60562-27.4448-0.260748-11.4342-19.4707-3.60562
156sappanone_B-75.6823-63.6823-3.4401-27.0097-0.250378-11.277-22.7271-3.4401
1573_5-dihydroxy-4-methylbibenzyl-75.6441-65.6441-4.44965-29.4188-0.331368-12.3771-25.5297-4.44965
1583_3-dihydroxy-2_6-bis(4-hydroxybenzyl)-5-methoxybibenzyl-75.6376-51.6376-2.22464-23.3477-0.165685-9.8232-15.9394-2.16107
1593-hydroxy-2_5-dimethoxy-2-methylbibenzy-75.5995-63.5995-3.77998-27.8511-0.277603-11.6633-23.4303-3.77998
160tetrahydrobisdemethoxycurcumin-75.5935-55.5935-3.28667-26.5812-0.242015-11.1413-19.5485-3.28667
16113-hydroxy-(9E_11E)-octadecadienoic_acid-75.5922-45.5922-3.59963-27.3991-0.255874-11.3499-16.5253-3.59963
162beta-santaldiol-75.5869-61.5869-4.44629-29.3966-0.31982-12.2255-23.9518-3.97826
163alpha-copaene-75.5715-73.5715-5.0381-30.6428-0.369829-12.8304-29.8318-5.0381
164shancigusin_B-75.5453-53.5453-2.36079-23.7953-0.177134-10.0363-16.8657-2.36079
165(Z)-7_11-dimethyl-3-methylene-1_6_10-dodecatriene-75.5397-61.5397-5.03598-30.6298-0.369673-12.825-24.9531-5.03598
166(3R_5R)-1-(4-hydroxyphenyl)-7-phenyl-3_5-heptanediol-75.5267-53.5267-3.43303-26.9542-0.251436-11.2774-19.1028-3.43303
167d1-tetrahydrocannabinolic_acid-75.524-63.524-2.90477-25.4934-0.211285-10.6417-21.4427-2.90477
168(+)-7_11-dehydromatrine_(leontalbinine)-75.5157-75.5157-4.19532-28.8146-0.306543-12.0463-28.8146-4.19532
16916-octadecenal-75.5132-45.5132-3.97438-28.299-0.283403-11.735-17.0563-3.97438
170(2R_3R)-13-hydroxysandalnol-75.5083-59.5083-4.19491-28.8118-0.296859-11.9173-22.7067-3.77541
171stilbostemin_O-75.5046-63.5046-3.97393-28.2958-0.292309-11.8558-23.7987-3.97393
172(1S_2S_4R_6S)-bornane-2_6-diol_2-O-beta_-D-glucopyranoside-75.4741-59.4741-3.28148-26.5393-0.227069-10.8956-20.9131-3.28148
1733_6-epoxy-1-(4-hydroxy-3-methoxyphenyl)-3_5-tetradecadiene-75.4679-51.4679-3.1445-26.1633-0.228379-10.9159-17.8429-3.28121
174cremastrine-75.4446-61.4446-4.19137-28.7875-0.295456-11.8919-23.4455-4.19137
1751-Methyl-4-(5-methyl-1-methylene-4-hexenyl)-cyclohexene-75.3875-67.3875-5.02584-30.5681-0.368928-12.7991-27.3243-5.02584
176panaxytriol-75.3671-47.3671-3.76836-27.7655-0.270737-11.5426-17.4502-3.76836
177Plathymenin-75.3375-65.3375-3.5875-27.3068-0.261365-11.4049-23.6822-3.5875
178hydroxyisogermafurenolide-75.3155-69.3155-4.1842-28.7383-0.303313-11.9827-26.4488-4.1842
179denudaquinol-75.3041-55.3041-3.27409-26.4795-0.236509-11.028-19.4468-3.42291
180tokinolide_B-75.2959-67.2959-2.68914-24.7962-0.19896-10.4096-22.1617-2.68914
181[6]-gingerdiol__(2E)-geranial_acetal-75.2888-49.2888-2.42867-23.9668-0.174844-9.97019-15.6902-2.42867
182oxo-agarospirol-75.2651-69.2651-4.42736-29.2714-0.318458-12.1734-26.938-4.42736
183przewalskin-75.2328-73.2328-3.76164-27.716-0.276213-11.6061-26.9792-3.76164
184(2R_7R)-2_12_13-trihydroxy-10-campherene-75.1904-59.1904-4.17724-28.6905-0.295609-11.8672-22.5853-3.75952
185(+)-matrine-75.1887-75.1887-4.17715-28.6899-0.302739-11.9616-28.6899-4.17715
186kadsurin_B-75.1758-65.1758-2.89138-25.3758-0.209743-10.5831-22.0003-2.89138
1871-(4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4E-en-3-heptanone-75.1459-55.1459-3.13108-26.0516-0.230243-10.9144-19.118-3.13108
1885-(4-hydroxy-3-methoxyphenyl)-3-hydroxy-1-pentanal-75.0955-59.0955-4.69347-29.8017-0.334877-12.3606-23.4521-4.69347
189(2S_7S)-2_12_13-trihydroxy-10-campherene-75.0915-59.0915-4.17175-28.6528-0.29522-11.8516-22.5476-4.17175
1902-isopropenyl-1-vinyl-pmenth-3-ene-75.0311-69.0311-5.00207-30.4236-0.367184-12.7386-27.9907-5.00207
191Febrifugine-75.0114-65.0114-3.40961-26.7703-0.248925-11.1886-23.2015-3.40961
1922-octylcyclopropene-1-octanoate-75.0081-43.0081-3.40946-26.7691-0.243148-11.101-15.3488-3.40946
1933-acetoxy-3-dihydrodemethoxy-[6]-shogaol-75.0039-53.0039-3.57161-27.1859-0.258289-11.3264-19.2118-3.57161
194(-)-sophocarpine-74.9998-74.9998-4.16666-28.6178-0.304449-11.9641-28.6178-4.16666
1958-hydroxylindestenolide-74.9911-72.9911-4.16617-28.6145-0.304478-11.9635-27.8513-4.16617
1962-methylbutyryloxy_moiety-74.9666-58.9666-3.74833-27.6179-0.267402-11.4542-21.7235-3.74833
197(-)-alpha-panasinsen-74.9408-74.9408-4.99605-30.387-0.366742-12.7233-30.387-4.99605
1985-(4-hydroxy-3-methoxyphenyl)-pent-2-en-1-al-74.9397-62.9397-4.99598-30.3866-0.363376-12.6841-25.5208-4.99598
199alpha-cubebene-74.9382-72.9382-4.99588-30.3859-0.366729-12.7228-29.575-4.99588
200benzyl-beta-primeveroside-74.9259-50.9259-2.67593-24.6744-0.186203-10.1489-16.7708-2.67593

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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