Protein sequence
Chain B:
KDLLXKXKLXGDIDEXAXXFLDIDIGTPEQRISLILDTGSSSLSFPCAGCKNCGVHMENPFNLNNSKTSSILXCENEECPFKLNCVKGKCEXMQSXCEGSQISGFXFSDVVSVVSXNNERVTFRKLMGCHMHEESLFLXQQATGVLGMSLSKPQGIPTFVNLLFDNAPQLKQVFTICISENGGELIAGGXDPAXIVRAEKVVWENVTRKXXXXIKVRGLDMFGTNMMSSSKGLEMLVDSGSTFTHIPEDLXNKLNXFFDILCIQDMNNAXDVNKRLKMTNESFNNPLVQFDDFRKSLKSIIAKENMCVKIVDGVQCWKXLEGLPDLFVTLSNNXKMKWQPHSXLXKKESFWCKGIEKQVNNKPILGLTFFKNRQVIFDIQKNRIGFVDANCPSHP

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
1(1E_4E_8R)-8-hydroxygermacra-1(10)_4_7(11)-trieno-12_8-lactone-20-18-1.11111-7.63143-0.0805445-3.18199-6.86829-inf
2(1E_4Z)-8-hydroxy-6-oxogermacra-1(10)_4_7(11)-trieno-12_8-lactone-20-18-1.05263-7.49512-0.0762503-3.1244-6.74561-inf
3(1R)-(+)-alpha-pinene-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
4(1R)-(+)-beta-pinene-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
5(1R)-(+)-Camphor-20-20-1.81818-8.99289-0.131382-3.74569-8.99289-inf
6(1S)-6_6-dimethyl-2-methylene-bicyclo[3.1.1]heptane-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
7(1S)_-_(-)-camphor-20-20-1.81818-8.99289-0.131382-3.74569-8.99289-inf
8(1S)-(-)-alpha-pinene-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
9(3beta_4alpha_11alpha_13beta)-11_12-epoxy-13-hydroxy-3_23-isopropylidenedioxy)-30-norolean-20(29)-en-28-oic_acid_28_13-lactone-20-20-0.540541-6.002-0.0391629-2.50214-6.002-inf
10(3beta_4beta_11alpha_12alpha(3beta_4beta_11alpha_12alpha_13beta)-11_12-epoxy-3_13-dihydroxy-4_23-(isopropylidenedioxy)-24_30-dinorolean-20(29)-en-28-oic_acid_28_13-lactone-20-18-0.540541-6.002-0.0390121-2.49892-5.4018-inf
11(3beta_4beta_11alpha_12alpha(3beta_4beta_11alpha_12alpha_13beta)-11_12-epoxy-4_13-dihydroxy-3_23-(isopropylidenedioxy)-24_30-dinorolean-20(29)-en-28-oic_acid_28_13-lactone-20-18-0.540541-6.002-0.0390121-2.49892-5.4018-inf
12(-)-9alpha-hydroxysophocarpine-20-18-1.05263-7.49512-0.0762352-3.1242-6.74561-inf
13(-)-14beta-hydroxymatrine-20-18-1.05263-7.49512-0.0756539-3.11624-6.74561-inf
14(-)-alpha-Gurjunene-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
15(-)-alpha-panasinsen-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
16(-)-anagyrine-20-20-1.11111-7.63143-0.0818565-3.19917-7.63143-inf
17(-)-baptifoline-20-18-1.05263-7.49512-0.0768256-3.13224-6.74561-inf
18(-)-maackiain-20-18-0.952381-7.2492-0.0703591-3.04177-6.52428-inf
19(-)-N-methylcytisine-20-20-1.33333-8.1096-0.0979106-3.39597-8.1096-inf
20(-)-sophocarpine-20-20-1.11111-7.63143-0.0811867-3.19042-7.63143-inf
21(-)-sophoridine-20-20-1.11111-7.63143-0.0805277-3.18177-7.63143-inf
22(-)-spathulenol-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
23(+)4-Carene-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
24(+)-4-carene-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
25(+)-5alpha__9alpha-dihydroxymatrine-20-16-1-7.36806-0.0713364-3.05579-5.89445-inf
26(+)-5alpha-hydroxymatrine_[(+)-sophoranol]-20-18-1.05263-7.49512-0.0756539-3.11624-6.74561-inf
27(+)-7_11-dehydromatrine_(leontalbinine)-20-20-1.11111-7.63143-0.0811867-3.19042-7.63143-inf
28(+)-9alpha-hydroxymatrine-20-18-1.05263-7.49512-0.0756539-3.11624-6.74561-inf
29(+)-14alpha-hydroxymatrine-20-18-1.05263-7.49512-0.0756539-3.11624-6.74561-inf
30(+)-(1S_4S_5S_10S)-germacrone-1(10)-4-diepoxide-20-20-1.11111-7.63143-0.0798959-3.17342-7.63143-inf
31(+)-(4S_5S)-germacrone-4_5-epoxide-20-20-1.17647-7.77822-0.0853512-3.24407-7.77822-inf
32(+)-allomatrine-20-20-1.11111-7.63143-0.0805277-3.18177-7.63143-inf
33(+)-isomatrine-20-20-1.11111-7.63143-0.0805277-3.18177-7.63143-inf
34(+-)-khellactone-20-16-1.05263-7.49512-0.0762625-3.12457-5.9961-inf
35(+)-lehmannine-20-20-1.11111-7.63143-0.0811867-3.19042-7.63143-inf
36(+)-matrine-20-20-1.11111-7.63143-0.0805277-3.18177-7.63143-inf
37(+)-sophoramine-20-20-1.11111-7.63143-0.0818565-3.19917-7.63143-inf
38(+)-sophoranol_N-oxide-20-18-1-7.36806-0.0713364-3.05579-6.63126-inf
39(As2S2)-20-20-10-15.874-0.181812-4.17408-15.874-inf
40(R)-(-)-Muscone-20-20-1.17647-7.77822-0.0838927-3.22548-7.77822-inf
41(Z)-1beta_4alpha-dihydroxy-5alpha_8beta(H)-eudesm-7(11)-en-12_8-olide-20-16-1.05263-7.49512-0.075096-3.10856-5.9961-inf
42[1R-(1_alpha_4a_beta_8a_alpha)]-_decahydro-1_4a-dimethyl-7-(1-methylethylidene)-_1-naphthalenol-20-18-1.25-7.93701-0.0899451-3.30126-7.1433-inf
431-2isolated_compounds-20-12-1.53846-8.5058-0.112246-3.55421-5.10347-inf
441-(1_4-Dimethyl-3-cyclohexen-1-yl)-ethanone-20-18-1.81818-8.99287-0.131382-3.74568-8.09358-inf
451-(2-Hydroxyphenyl)-ethanone-20-16-2-9.28318-0.146903-3.88774-7.42654-inf
461_2_3_4_4a_5_6_8a-Octahydro-4a_8-dimethyl-2-(methyl)-naphthalene-20-20-1.53846-8.50581-0.112167-3.55338-8.50581-inf
471_2_3_6-tetramethyl-bicyclo[2.2.2]octa-2_5-diene-20-20-1.66667-8.7358-0.123256-3.66682-8.7358-inf
481_2_5-trihydroxyxanthone-20-14-1.11111-7.63143-0.0819021-3.19977-5.342-inf
491_2-dihydrodanshinone_I-20-20-0.952381-7.2492-0.071867-3.06335-7.2492-inf
501_2-dihydroxy-3-methylanthraquinone-20-16-1.05263-7.49512-0.0786689-3.1571-5.9961-inf
511_2-dimethyl-benzene-20-20-2.5-10-0.188395-4.22386-10-inf
521_3_8-p-menthatriene-20-18-2-9.28316-0.149018-3.9063-8.35484-inf
531_3_8-trihydroxynaphthalene-20-14-1.53846-8.50581-0.113531-3.56772-5.95407-inf
541_3-dihydroxynaphthalene-20-16-1.66667-8.7358-0.124872-3.68277-6.98864-inf
551_4-Benzenediamine-20-20-2.5-10-0.184939-4.19787-10-inf
561_5_5-Trimethyl-6-methylene-cyclohexene-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
571_5_6-trihydroxyxanthone-20-14-1.11111-7.63143-0.0819021-3.19977-5.342-inf
581_6-dihydroxynaphthalene-20-16-1.66667-8.7358-0.124872-3.68277-6.98864-inf
591_7-diepi-beta-cedrene-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
601_7-dihydroxyxanthone-20-16-1.17647-7.77822-0.0876447-3.27287-6.22258-inf
611_8-cineole-20-20-1.81818-8.99289-0.129665-3.7293-8.99289-inf
621_8-dihydroxy-3-methylanthraquinone-20-16-1.05263-7.49512-0.0786689-3.1571-5.9961-inf
631a_2_3_4_4a_5_6_7b-octahydro-1_1_4_7-tetramethyl-1H-Cycloprop[e]azulene_[1ar-(1a.alpha._4.beta._4a.beta._7.alpha._7a.beta._7b.alpha.)]-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
641-acetyl_beta-carboline-20-18-1.25-7.93699-0.0951337-3.36355-7.14329-inf
651-Friedelen-3-one-20-20-0.645161-6.36663-0.0470939-2.66077-6.36663-inf
661H-Benzimidazole-2-amine-20-20-2-9.28318-0.1502-3.9166-9.28318-inf
671H-Indol-5-ol-20-18-2-9.28318-0.150211-3.9167-8.35486-inf
681H-indole-3-carboxylic_acid-20-18-1.66666-8.73579-0.124884-3.68289-7.86221-inf
691-hydroxy-2-methylanthraquinone-20-18-1.11111-7.63143-0.0839525-3.22625-6.86829-inf
701-hydroxyanthraquinone-20-18-1.17647-7.77822-0.0892045-3.29217-7.0004-inf
711-ketoisocryptotanshinone-20-20-0.869565-7.03268-0.0644467-2.95407-7.03268-inf
721-ketoisocyptotanshinone-20-20-0.869565-7.03268-0.0644467-2.95407-7.03268-inf
731-Methyl-4-(1-methylethenyl)-benzene-20-18-2-9.28317-0.15129-3.92606-8.35486-inf
741-Methyl-4-(1-methylethylidene)-cyclohexene-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
751-methyl-cyclohexene-20-20-2.85714-10.4552-0.207974-4.36539-10.4552-inf
762(1H)-Naphthalenone_octahydro-4alpha_7_7-trimethyl_cis--20-20-1.42857-8.29827-0.10293-3.45304-8.29827-inf
772_3-dehydro-1_8-cineole-20-20-1.81818-8.99289-0.131382-3.74569-8.99289-inf
782_3-dihydro-1H-indene-20-20-2.22222-9.615-0.169248-4.07562-9.615-inf
792_3-dihydro-2_5-dihydroxy-6-methyl-4H-pyran-4-one-20-16-2-9.28318-0.138769-3.81462-7.42654-inf
802_3-dihydro-3_5-dihydroxy-6-methyl-4H-pyran-4-one-20-16-2-9.28318-0.138769-3.81462-7.42654-inf
812_3-dihydropyrrolo_[2_1-b]_quinazolin-9(1H)-one-20-20-1.42857-8.29827-0.107406-3.50237-8.29827-inf
822_3-dimethyl-phenol-20-18-2.22222-9.615-0.16372-4.03076-8.6535-inf
832_4_7-trimethyl_carbazole-20-20-1.25-7.93701-0.0955658-3.36864-7.93701-inf
842_4-dihydrophthalic_anhydride-20-20-1.81818-8.99289-0.131454-3.74638-8.99289-inf
852_4-dihydroxyacetophenone-20-14-1.81818-8.99288-0.131454-3.74638-6.29502-inf
862_4-hexadienal-20-16-2.85714-10.4552-0.208065-4.36602-8.36413-inf
872_4-pyrimidinedione-20-20-2.5-10-0.178425-4.148-10-inf
882_6-dihydroxynaphthalene-20-16-1.66667-8.7358-0.124872-3.68277-6.98864-inf
892_6-dimethyl_quinoline-20-20-1.66667-8.7358-0.12722-3.70571-8.7358-inf
902_4_4-trihydroxychalcone-20-7.99999-1.05263-7.49512-0.07805-3.14879-2.99805-inf
912__4-dihydroxy_benzoic_acid-20-14-1.81818-8.99287-0.130625-3.73848-6.295-inf
922alpha_3beta_4alpha-rihydroxynortropane-20-14-1.81818-8.99289-0.125641-3.69032-6.29502-inf
932alpha_3beta_6exo-trihydroxynortropane-20-14-1.81818-8.99289-0.125641-3.69032-6.29502-inf
942alpha_3beta-dihydroxynortropane-20-16-2-9.28318-0.13968-3.82295-7.42654-inf
952alpha-hydroxyanisatin-20-10-0.833333-6.93361-0.0580872-2.85351-3.46681-inf
962alpha-hydroxycycloparviflorolide-20-12-0.909091-7.13766-0.0636282-2.94151-4.2826-inf
972alpha-hydroxyhelioscopinolide_B-20-16-0.869565-7.03268-0.0628145-2.92891-5.62614-inf
982beta_3beta-dihydroxynortropane-20-16-2-9.28318-0.13968-3.82295-7.42654-inf
992-Carene-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
1002-hydroxy-3-methylanthraquinone-20-18-1.11111-7.63143-0.0839525-3.22625-6.86829-inf
1012-hydroxy_purine-20-18-2-9.28318-0.146927-3.88795-8.35486-inf
1022-Hydroxy-benzaldehyde-20-16-2.22222-9.615-0.163776-4.03122-7.692-inf
1032-hydroxy-benzoic_acid__methyl_ester-20-14-1.81818-8.99288-0.131454-3.74637-6.29501-inf
1042-methoxy-1H-pyrrole-20-18-2.85714-10.4552-0.205939-4.3511-9.40964-inf
1052-methylanthraquinone-20-20-1.17647-7.77822-0.0899969-3.30189-7.77822-inf
1062-Methyl-benzoxazole-20-20-2-9.28318-0.150211-3.9167-9.28318-inf
1072-methyl-phenol-20-18-2.5-10-0.184956-4.198-9-inf
1082-oxo-6-deoxyneoanisatin-20-16-0.909091-7.13766-0.064455-2.95419-5.71013-inf
1092-propenal-20-18-5-12.5992-0.356748-5.22565-11.3393-inf
1102-propenoic_acid__3-phenyl-__methyl_ester-20-14-1.66666-8.73578-0.12332-3.66744-6.11504-inf
1113_3_5-trimethyl_cyclohexene-20-20-2.22222-9.615-0.161007-4.00838-9.615-inf
1123_3_7_11-tetramethyl-tricyclo[6.3.0.0(2_4)]undec-8-ene-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1133_4-_dihydroxydihydroagarofuran-20-16-1.11111-7.63143-0.0786294-3.15657-6.10514-inf
1143_4-dehydro-2-oxo-anisatin-20-16-0.833333-6.93361-0.0591111-2.87018-5.54689-inf
1153_4-dihydroxyacetophenone-20-14-1.81818-8.99289-0.131454-3.74638-6.29502-inf
1163_4-Dihydroxybenzaldehyde-20-14-2-9.28318-0.144804-3.86913-6.49822-inf
1173_4-dihydroxybenzoic_acid-20-14-1.81818-8.99289-0.130625-3.73848-6.29502-inf
1183_5_7-trihydrochromone-20-14-1.42857-8.29827-0.10302-3.45403-5.80879-inf
1193_5-dihydroxybenzoic_acid-20-14-1.81818-8.99289-0.130625-3.73848-6.29502-inf
1203_6_6-trimethyl-cyclohex-2-enol-20-18-2-9.28318-0.142635-3.84972-8.35486-inf
1213_7_7-trimethyl-1_3_5-cycloheptatriene-20-20-2-9.28318-0.149018-3.90631-9.28318-inf
1223_8_10-trihydroxy-6H-dibenzo[b_d]pyran-6-one-20-14-1.11111-7.63143-0.0819021-3.19977-5.342-inf
1233_8-dihydroxyquinoline-20-16-1.66667-8.7358-0.124103-3.6752-6.98864-inf
1243_4_7-Trihydroxyflavone-20-12-0.999999-7.36806-0.074011-3.09351-4.42083-inf
1253beta_6exo-dihydroxynortropane-20-16-2-9.28318-0.13968-3.82295-7.42654-inf
1263-buten-2-one-20-18-3.99999-11.696-0.285355-4.85081-10.5264-inf
1273-carene-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
1283-hydroxy-3_4-dihydroseselin-20-18-1.11111-7.63143-0.0812176-3.19083-6.86829-inf
1293-hydroxybenzoic_acid-20-16-2-9.28318-0.145868-3.87859-7.42654-inf
1303-hydroxycyptotanshinone-20-18-0.869565-7.03268-0.0640308-2.9477-6.32941-inf
1313-hydroxymethylenetanshinquinone-20-18-0.909091-7.13766-0.0679597-3.0068-6.42389-inf
1323-hydroxytanshinone_IIA-20-18-0.869565-7.03268-0.0644467-2.95407-6.32941-inf
1333-keto-4-hydroxy-3_4-dihydroseselin-20-18-1.05263-7.49512-0.0768533-3.13262-6.74561-inf
1343-methyl_phenanthrene-20-20-1.05263-7.49512-0.0825417-3.20807-7.49512-inf
1353-methyl-phenol-20-18-2.5-10-0.184956-4.198-9-inf
1363-O-i-butyrylhamaudol-20-18-1-7.36806-0.0729118-3.07812-6.63126-inf
1374_(3H)-quinazolinone-20-20-1.81818-8.99289-0.136848-3.79693-8.99289-inf
1384_4_6_6-tetramethyl-bicyclo[3.1-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
1394_4-dimethyl-tetracyclo[6.3.2.0(2_5)-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
1404_5_dihydro-1_3-isobenzofuranon-20-20-1.81818-8.99289-0.13322-3.76307-8.99289-inf
1414_7-Dimethyl-benzofuran-20-20-1.81818-8.99289-0.136818-3.79665-8.99289-inf
1424_5-dihydro-1_5_6-trihydroxy-4_4_5-trimethylfurano(2_3???_5)xanthone-20-14-0.833333-6.93361-0.0609184-2.89914-4.85353-inf
1434-epi-curcumenol-20-18-1.17647-7.77822-0.0853512-3.24407-7.0004-inf
1444-hydroxy_benzoic_acid-20-16-2-9.28318-0.145868-3.87859-7.42654-inf
1454-hydroxyacetophenone-20-16-2-9.28317-0.146903-3.88774-7.42654-inf
1464-Hydroxybenzaldehyde-20-16-2.22222-9.615-0.163776-4.03122-7.692-inf
1474-hydroxydihydroagarofuran-20-18-1.17647-7.77822-0.0839074-3.22567-7.0004-inf
1484-Methyl_catechol-20-16-2.22222-9.615-0.161116-4.00928-7.692-inf
1494-pyridinamine-20-20-2.85714-10.4552-0.212499-4.39682-10.4552-inf
1505_7-dihydroxychromone-20-16-1.53846-8.50581-0.112273-3.55449-6.80465-inf
1515_8-dimethyl-quinoline-20-20-1.66667-8.7358-0.12722-3.70571-8.7358-inf
1525__7__4-trihydroxyflavone-20-12-1-7.36806-0.074011-3.09351-4.42083-inf
1535-formylbenzofuran-20-18-1.81818-8.99288-0.136857-3.79701-8.09359-inf
1545-formylxanthotoxol-20-16-1.17647-7.77822-0.086893-3.26348-6.22258-inf
1555-methyl-_2-furancarboxaldehyde-20-18-2.5-10-0.18164-4.17276-9-inf
1566_alpha-hydroxytriptocalline_A-20-14-0.606061-6.23532-0.0436095-2.59346-4.36472-inf
1576_6-Dimethyl-bicyclo[3.1.1]hept-2-ene-2-carboxaldehyde-20-18-1.81818-8.99288-0.133145-3.76237-8.09359-inf
1586_6-Dimethyl-bicyclo[3.1.1]heptan-2-one-20-20-2-9.28318-0.144716-3.86835-9.28318-inf
1596_6-Dimethyl-spiro[bicyclo[3.1.1]heptane-2_2-oxirane]-20-20-1.81818-8.99289-0.131382-3.74569-8.99289-inf
1606_7-dihydroxy-indan-4-carbaldehyde-20-14-1.53846-8.5058-0.112246-3.55421-5.95406-inf
1616-deoxyisojacareubin-20-16-0.869565-7.03268-0.0644554-2.9542-5.62614-inf
1626H-dibenzo[b_d]-pyran-6-one-20-20-1.33333-8.1096-0.10194-3.44193-8.1096-inf
1636-hydroxy-2-naphthoic_acid-20-16-1.42857-8.29826-0.106857-3.4964-6.6386-inf
1646-hydroxy-indan-4-carbaldehyde-20-16-1.66667-8.7358-0.12332-3.66745-6.98864-inf
1656-Methyl-spiro[4_5]decan-6-ol-20-18-1.66667-8.7358-0.118857-3.62266-7.86222-inf
1667-hydroxy-2_5-dimethyl-4H-chromen-4-one-20-18-1.42857-8.29827-0.105158-3.47777-7.46844-inf
1678-hydroxylindestenolide-20-18-1.11111-7.63143-0.0812038-3.19065-6.86829-inf
1688-methoxypsoralen-20-18-1.25-7.937-0.0925137-3.33238-7.1433-inf
1699alpha-hydroxy-7_11-dehydromatrine-20-18-1.05263-7.49512-0.0762352-3.1242-6.74561-inf
1709-aristolene-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1719-hydroxy-6-(4-hydroxyphenyl)-8H-[1_3]dioxolo[4_5-g]chromen-8-one-20-14-0.90909-7.13765-0.0670601-2.99347-4.99636-inf
1729-oxoneoprocurcumenol-20-18-1.17647-7.77822-0.0853665-3.24426-7.0004-inf
17310H-indolo_[3_2-b]_quinoline-20-20-1.17647-7.77822-0.0916381-3.32184-7.77822-inf
17411_12_13-Trinorguai-6-ene-4beta_10beta-diol-20-16-1.42857-8.29827-0.101895-3.44142-6.63861-inf
17511-Dihydro-dibenz[b_f]oxepin-2_4-diol-20-16-1.17647-7.77822-0.0876286-3.27267-6.22258-inf
17611-hydroxycanthin-6-one-20-18-1.11111-7.63143-0.0846654-3.23536-6.86829-inf
17713_14-dehydrosophoranol-20-18-1.05263-7.49512-0.0762352-3.1242-6.74561-inf
17814-taraxeren-3-ol-20-18-0.645161-6.36663-0.0468714-2.65658-5.72996-inf
17915_16-dihydrotanshinol_B-20-18-0.909091-7.13766-0.0670412-2.99319-6.42389-inf
18015_16-dihydrotanshinone_I-20-20-0.952381-7.2492-0.071867-3.06335-7.2492-inf
18117-oxo-alpha-isosparteine-20-20-1.11111-7.63143-0.0805277-3.18177-7.63143-inf
18225(R_S)-ruscogenin-20-16-0.645161-6.36663-0.0464462-2.64852-5.0933-inf
183abruslactone_A-20-18-0.606061-6.23532-0.04418-2.60472-5.61179-inf
184AC3-20-18-0.666667-6.4366-0.04801-2.67792-5.79294-inf
185AC5-20-18-0.666667-6.4366-0.0480052-2.67783-5.79294-inf
186acenaphthene-20-20-1.66667-8.7358-0.129702-3.72965-8.7358-inf
187Acetaldehyde-20-20-6.66667-13.8672-0.454009-5.66293-13.8672-inf
188acetate-20-20-5-12.5992-0.33873-5.13615-12.5992-inf
189Adenine-20-20-2-9.28318-0.147995-3.89734-9.28318-inf
190aerugidiol-20-16-1.11111-7.63143-0.0798959-3.17342-6.10514-inf
191alizarin_(1_2-dihydroxyanthraquinone)-20-16-1.11111-7.63143-0.0832626-3.21739-6.10514-inf
192alloaromadendrane-7alpha_11alpha-diol-20-16-1.17647-7.77822-0.0839074-3.22567-6.22258-inf
193alloaromadendrene-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
194allo-aromadendrene-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
195alpha-agarofuran-20-20-1.25-7.93701-0.090768-3.31129-7.93701-inf
196alpha-alaskene-20-20-1.33333-8.1096-0.096919-3.38446-8.1096-inf
197alpha-amyrin_acetate-20-18-0.645161-6.36663-0.0468714-2.65658-5.72996-inf
198alpha-amyrin-20-18-0.645161-6.36663-0.0468714-2.65658-5.72996-inf
199alpha-Caryophyllene-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
200alpha-Cedrene-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf

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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