Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
s1120
P00720
[C@@H1][Branch2][Ring1][#Branch2][CH2][C@H1][Branch1][P][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][...
NC1=C2NCN([C@@H]3O[C@@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
MdLfGfAlIaAdYfTpGpNdKcQqSvLpLvPvEvLcKvSvHpFdPdKaYfNdRaFaVeDaLqFdCcGtGrLvSsVpSqLlNpVdNdGfPqVyLeAaNeDaIqQlEvPlIqIlEvMlYlKvRvLlIlNpVdSaWvDvDvVlLvKvVvIcKvQvYlKvLdSfKlTpSvKqEvEsFlLvKvLlRqEvDvYcNlKvTvRsDpPsLsLsLlYvVqLnHlFqHfGfFcSvNsMaIqRdIaNdDpKsGrNgFgTdTtPhFgGnKsRgTgIdNdKpNcSnEvKvRsFsNvHsFsKnQvNrCvDvKnIyIdFySdSnLdHdFsKvDpVd...
MLGAIAYTGNKQSLLPELKSHFPKYNRFVDLFCGGLSVSLNVNGPVLANDIQEPIIEMYKRLINVSWDDVLKVIKQYKLSKTSKEEFLKLREDYNKTRDPLLLYVLHFHGFSNMIRINDKGNFTTPFGKRTINKNSEKRFNHFKQNCDKIIFSSLHFKDVKILDGDFVYVDPPYLITVADYNKFWSEDEEKDLLNLLDSLNDRGIKFGLSNVLEHHGKENTLLKEWSKKYNVKHLNKKNGTDEVYIFN
1YFL_1_k12
1
-10.3
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679
P0C186
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGpKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSvEvDcMqLaNpPhNdYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQqArGpNnVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLgKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGnSiVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RH8_1_k12
0
-1.8
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176
P9WIZ9
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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SDTRLDVATLANAVQLAARAPSLHNTQPWRLIAEDGELKLFLDPSRVVRSTDRSSREAVMSCGVLLDHLRVALAAAGWDTEVQRFPNPNDRDHLATLSFRPLQFVTEGHRKRADAILARRTDRLPMSAYVDWDAFETLLRARLGDGPVHMDTLGEDVREEVAEAAALTESLRLYDAAYHSELAWWTTPFATEDGIPQTALISAEESERVAVSRDFPVAPHSSRRPALNNDAATIVVLSTDGYSREDALDAGEGLSKVLLECTMSGLATCPVTHVTELHTSRDIIGRLIVRDACPQVLVRIGLAPALDEVPPPTPRRPVDA...
2YMV_3_k12
0
-3.6
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s500
Q9NQX4
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4LXU_3_k12
1
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s364
P11653
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1F20_4_k12
1
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176
P29473
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3RQO_4_k12
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753
Q00022
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8C5H_1_k12
0
-2.5
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s1070
P84751
[CH0][Branch1][P][CH0][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][Ring1][#Branch2][=CH1][CH1][=CH0][Branch2][Ring1][C][C@H1][NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Ring1][Branch2][H][CH1][=CH1][Ring2][Ring1][=Branch2]
O=C(O)c1cccc(-c2ccc(C3NNNN3)cc2)c1
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5QAV_2_k12
1
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222656
Q4D3W2
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8SFX_2_k12
0
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s17
B9K7M6
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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MRYGHFDDAAREYVITTPHTPYPWINYLGSEQFFSLLSHQAGGYSFYRDAKMRRLTRYRYNNIPADAGGRYLYVNDGGDVWTPSWLPVKADLDHFEARHGLGYSRITGERNGLKVETLFFVPLGENAEVQKVTVTNTSDAPKTATLFSFVEFCLWNAQDDQTNYQRNLSIGEVEVEQDGPHGSAIYHKTEYRERRDHYAVFGVNTRADGFDTDRDTFVGAYNSLGEASVPRAGKSADSVASGWYPIGSHSVAVTLQPGESRDLVYVLGYLENPDEEKWADDAHQVVNKAPAHALLGRFATSEQVDAALEALNSYWTNLLS...
3QFZ_3_k12
0
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753
P55245
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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NQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYR
5HG8_2_k12
0
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6503
P53350
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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4KSM_1_k12
0
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90655273
Q6GJI9
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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4MQB_2_k12
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8117
P00760
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6WY4_1_k12
0
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8GK8_2_k12
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Q99986
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6CNX_1_k12
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s81
P48633
[C@@H1][Branch1][S][NH0][Branch1][N][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3][H][Branch2][Ring1][#Branch2][CH2][OH0][C@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][=N][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH...
CCCCCCCC(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCCCc1ccccc1
NdYwTwFkRkCkLkQkMkSkSwFdAaNaRlSpWdSiRfTiDwSiVwViWdLiGhDlLdQtTqHwRiWdSgNsDpSdAlTwIiSgFgTpKdPpWcSsQqGfKpLdSdNpQvQrWvEvKvLvQrHvMvFvQsVvYvRvVvSvFvTvRvDlIvQsEvLvVpKvMvMpSpPpKvEdDhYdPgIkEmIkQmLwSiAwGaCwEdMdYdPpGvSiEaStFwLiHwVmAdFiQpGpKdYtVfVwRiFdWdGdTqSaWiQdTgVdPpGpAhPdSvWvLcDvLvPvIrKvVvLvNvAvDvQpGvTvSsAvTvVvQcMcLcLgNpDpTvCr...
NYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQGKLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPKEDYPIEIQLSAGCEMYPGSESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGTSATVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSVRQLVCHVSGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEAGEEAGLACRVKHSSLGGQDIILYWTQVEQSPQSLVVRQGENCVLQCNYSVTPDNHLRWFKQDTGKGLVSLTVLVDQKDKT...
6CX5_3_k12
1
-9.4
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753
P00720
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
HdIaKfNfMeTaPlEvInClKvAvSlRcAvLvVlNvLdTdQlKcErLlAcLvMqAlGvIhAhTsPvTvInAvDcFrEnRvGvAnRdKtPdHgGdNsNsLvRvSsIsIvIvAsFsEvNvKsGaLkDdFfVdEdEdGpGnEyItIpGdIiFdIgRd
HIKNMTPEICKASRALVNLTQKELALMAGIATPTIADFERGARKPHGNNLRSIIIAFENKGLDFVEEGGEIIGIFIR
4YBA_1_k12
0
-2.2
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
887
P02945
[CH3][OH0][H]
CO
MdRfRwVkVfVfTfGfMkGfIkVfSfSlIqGdSrNgTlEvEsVnTlAvScLqRqEvAvKaSfGsIkSdRfAqEvEvYcAvEvLvGpFfRlCdQgVmHaGrAePtDdIdDdIlEcSvLqVaDpRdRvAlMcRlFqHdGdRvGwTlAsWlNvHvIrAgMvDvQrArIcAvDsAfGvLdTdElEvErVlSaNdEaRqTeGeIeIaMeGfSfGqGaPfSpTlRvTlIvVvDvSqAvDvIcTcRvEvKpGnPnKcRvVsGdPdFrAsVpPlKrAhMdSrSfTnAnSqAvTsLvAcTvFvFsKnIhKnGyIyNtYgSyIaShSdAw...
MRRVVVTGMGIVSSIGSNTEEVTASLREAKSGISRAEEYAELGFRCQVHGAPDIDIESLVDRRAMRFHGRGTAWNHIAMDQAIADAGLTEEEVSNERTGIIMGSGGPSTRTIVDSADITREKGPKRVGPFAVPKAMSSTASATLATFFKIKGINYSISSACATSNHCIGNAYEMIQYGKQDRMFAGGCEDLDWTLSVLFDAMGAMSSKYNDTPSTASRAYDKNRDGFVIAGGAGVLVLEDLETALARGAKIYGEIVGYGATSDGYDMVAPSGEGAIRCMKMALSTVTSKIDYINPHATSTPAGDAPEIEAIRQIFGAGDV...
3U0F_1_k12
0
-2
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284
P06239
[CH1][=Branch1][C][=OH0][OH0][H]
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8CRV_1_k12
0
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985
O67648
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC(=O)O
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GLEKTVKEKLSFEGVGIHTGEYSKLIIHPEKEGTGIRFFKNGVYIPARHEFVVHTNHSTDLGFKGQRIKTVEHILSVLHLLEITNVTIEVIGNEIPILDGSGWEFYEAIRKNILNQNREIDYFVVEEPIIVEDEGRLIKAEPSDTLEVTYEGEFKNFLGRQKFTFVEGNEEEIVLARTFAFDWEIEHIKKVGLGKGGSLKNTLVLGKDKVYNPEGLRYENEPVRHKVFDLIGDLYLLGSPVKGKFYSFRGGHSLNVKLVKELAKKQGLEKTVKEKLSFEGVGIHTGEYSKLIIHPEKEGTGIRFFKNGVYIPARHEFVVH...
2GO3_3_k12
2
-6.6
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176
P03300
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1G8H_2_k12
0
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8200
P62168
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4GUK_1_k12
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4LAJ_4_k12
0
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Q57556
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5HYA_3_k12
0
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19972
Q9X5T6
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COC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21
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3GXO_1_k12
1
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6013
Q9GKL7
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C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
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3ZQT_1_k12
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46936292
Q8DIF8
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][Branch2][Ring1][=Branch1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2...
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC
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ANLWERFCNWVTSTDNRLYVGWFGVIMIPTLLAATICFVIAFIAAPPVDIDGIREPVSGSLLYGNNIITGAVVPSSNAIGLHFYPIWEAASLDEWLYNGGPYQLIIFHFLLGASCYMGRQWELSYRLGMRPWICVAYSAPLASAFAVFLIYPIGQGSFSDGMPLGISGTFNFMIVFQAEHNILMHPFHQLGVAGVFGGALFCAMHGSLVTSSLIRETTETESANYGYKFGQEEETYNIVAAHGYFGRLIFQYASFNNSRSLHFFLAAWPVVGVWFAALGISTMAFNLNGFNFNHSVIDAKGNVINTWADIINRANLGMEV...
6JLO_8_k12
1
-7.6
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s615
P94286
[CH3][C@][CH2][CH2][C@H1][Branch1][#C][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH1][Branch1][Ring1][OH0][H][OH0][H][CH2][C@H1][Ring1][S][CH2][CH2][C@@H1][C@@H1][Ring2][Ring1][Ring2][CH2][CH2][C@][Branch1][C][CH3][C@@H1][Branch1][=N][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][CH2][CH2][C@@H1][Ring...
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(=O)CCC(O)O)CC[C@]4(C)[C@H]3CC[C@]12C
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DERETWSGKVDFLLSVIGFAVDLANVWRFPYLCYKNGGGAFLVPYGIMLAVGGIPLFYMELALGQHNRKGAITCWGRLVPLFKGIGYAVVLIAFYVGFYYNVIIAWSLRFFFASFTNSLPWTSCNNIWNTPNCRPFEVGHVEGFQSAASEYFNRYILELNRSEGIHDLGAIKWDMALCLLIVYLICYFSLWKGISTSGKVVWFTALFPYAVLLILLIRGLTLPGSFLGIQYYLTPNFSAIYKAEVWVDAATQVFFSLGPGFGVLLAYASYNKYHNNVYKDALLTSFINSATSFIAGFVIFSVLGYMAHTLGVRIEDVATE...
4XPT_2_k12
1
-7.3
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s63
Q838D6
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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LAKGEMNLNALFIGDKAENGQLYKDLLIDLVDEHLGWRQNYMPQDMPVISSQERTSKSYEKTVNHMKDVLNEISSRMRTHSVPWHTAGRYWGHMNSETLMPSLLAYNFAMLWNGNNVAYESSPATSQMEEEVGHEFAHLMSYKNGWGHIVADGSLANLEGLWYARNIKSLPFAMKEVKPELVAGKSDWELLNMPTKEIMDLLESAEDEIDEIKAHSARSGKHLQAIGKWLVPQTKHYSWLKAADIIGIGLDQVIPVPVDHNYRMDINELEKIVRGLAEEQIPVLGVVGVVGSTEEGAVDSIDKIIALRDELMKDGIYYYV...
7CX0_2_k12
1
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5RXM_1_k12
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O53512
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OCC(O)CO
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5E40_2_k12
0
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753
P00720
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6TXI_1_k12
0
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s1138
P0C0Y9
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CC1=CNC(Oc2ccc3c(c2)N(C)C(COc2cccc(C(=O)O)c2)N3)C(C)=C1
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5Z6S_1_k12
1
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12991849
P95629
[C@H1][Branch1][O][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@H1][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@H1][Ring2][Ring1][N][OH0][H]
O=P(O)(O)O[C@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
KdFqNdDaTdLaFvGgEqMqLqHfGaYaNaNdRfTvQgHdVtNnQqGgQgVwFfQdMfTdFqRpEdNfNdFdIdKpDpFgPdQtLgAtDpGqLkLdVkIaPwLdPdVpEvEqQaCfRdGkVdLkSaEdPkLfPaDdLqQvLlLfTfGaDaIrRdYaDqEqAqMfGfYgPkMiVkQiQkWmRkVtRwShNfLkYiRkVmKfLgSpTdItTdLtAdAdGvFnTvNvVvLlKvIvLvTqKvEvSlSdRqEvEvLlLvSvFvIcQnHrYrGhSwHwYgIfAgEiAfLmYwGgSkEmLkTmCkImIkHiFgPrShKpKvVlQvQv...
KFNDTLFGEMLHGYNNRTQHVNQGQVFQMTFRENNFIKDFPQLADGLLVIPLPVEEQCRGVLSEPLPDLQLLTGDIRYDEAMGYPMVQQWRVRSNLYRVKLSTITLAAGFTNVLKILTKESSREELLSFIQHYGSHYIAEALYGSELTCIIHFPSKKVQQQLWLQYQKETTSMPFITYLSGLLTAQMLSDDQLISGVEIRCEEKGRCPSTCHLCRRPGKEQLSPTPVLLEINRVVPLYTLIQDNGTKEAFKSALMSSYWCSGKGDVIDDWCRCDLSAFDANGLPNCSPLLQPVLRLSPTVEPSSTVVSLEWVDVQPAIGT...
5J68_3_k12
2
-5.5
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s350
Q12306
[C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][H][C@H1][Ring2][Ring1][C][CH3]
COc1ccc([C@@H]2N[C@@H](C)[C@H](O)[C@H]2O)cc1
EdIdPdLfKpYqGaAaTdNdEdGfKaRdQdDdPpAlMvQlKlFvRlDlNlRqLeGeAaFeIeHeWeGdLlYlAlIvPcGqGqEdWdNpGrKdVrYhGlGaAaAsEvWcLsKcSvWvAvKvVpPaAlDvErWsLlKvLsMlDqQvWqNdPqTpKpFaDdAlKlKvWvAlKvMlAcKvElMlGsTgKqYeVyKeIyTaTqKaHdHlEsGgFqCgLlWaPcSdKpYlTdKnYrTyVnAcNpTyPvYnKnRdDnIpLvGvEsLnVlKvAnYnNvDvEvGnIhDaVyHaFyYeFySeVlMnDhWsSnNqPpDlYdRdYlDaIdKd...
EIPLKYGATNEGKRQDPAMQKFRDNRLGAFIHWGLYAIPGGEWNGKVYGGAAEWLKSWAKVPADEWLKLMDQWNPTKFDAKKWAKMAKEMGTKYVKITTKHHEGFCLWPSKYTKYTVANTPYKRDILGELVKAYNDEGIDVHFYFSVMDWSNPDYRYDIKSKEDSIAFSRFLEFTDNQLKELATRYPTVKDFWFDGTWDASVKKNGWWTAHAEQMLKELVPGVAINSRLRADDKGKRHFDSNGRLMGDYESGYERRLPDPVKDLKVTQWDWEACMTIPENQWGYHKDWSLSYVKTPIEVIDRIVHAVSMGGNMVVNFGPQ...
4JFT_3_k12
2
-6.7
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s26
Q13822
[CH0][Branch1][Ring1][CH2][CH3][=CH0][Branch2][Ring1][N][NH0][Branch1][C][CH3][CH1][NH0][Branch1][C][H][CH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][=CH1][SH0][Ring1][=N][NH0][CH1][Branch1][=Branch1][NH0][Ring2][Ring1][=Branch1][H][CH1][=CH1][CH0][Branch2][Ring1][#Branch2][C@H1][C...
CCC1=C(N(C)C2NC(c3ccc(F)cc3)=CS2)N2C=C(C3CCN(S(=O)(=O)CCCN(C)C)CC3)C=CC2N1
GdSdCpKpGpRqCqFqEnLlCvRdCrDhNfLpCcKvSpYpThSpChCpHpDcFnDcEvLqCqLvKqTdApRpGhWqEaCdTdKpDvRcCqGcEpVdRdNdErErNhAqCaHhCnShEpDcCrLlAvRvGlDrChCrTlNcYnQcVcVhCnKvGpEdShHqWpVlDvDdDdCdEdEfIlKqAfAfEpCdPdApGlFdVpRaPfPfLeIeIeFeSeVaDaGaFfRfAlSvYvMlKvKvGdSdKpVlMfPsNpIvEvKvLlRcSqCfGfTeHwSaPsYfMaRfPaVaYfPqTlKaTfFpPqNqLvYlTlLlAfTaGlLaYhPc...
GSCKGRCFELCRCDNLCKSYTSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLARGDCCTNYQVVCKGESHWVDDDCEEIKAAECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHSPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDATFHLRGREKFNHRWWGGQPLWITATKQGVKAGTFFWSVVIPHERRILTILQWLTLPDHERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKIVGQLMDGLKQLKLHRCVNVIFVGDHGMEDVTCDRTEFLSNYLTNVDDI...
5M7M_4_k12
1
-11.7
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753
Q03L77
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6TI3_2_k12
0
-3.5
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s889
Q2U325
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][Ring2][=CH1][OH0][H][OH0][Ring1][P]
OC=C1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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3C7O_2_k12
0
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76003244
O05581
[OH0][Branch1][Branch1][CH1][=CH1][OH0][H][CH2][CH2][OH0][H]
OC=COCCO
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4AVC_3_k12
0
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68626086
P42330
[C@@H1][Branch2][Ring1][Ring1][OH0][CH0][=Branch1][C][=OH0][C@@H1][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][Ring1][#Branch1][C@H1][Branch1][=Branch1][C@H1][Branch1][C][CH3][CH3][CH2][CH2][C@@H1][Branch1][C][CH3][CH2][Ring2][Ring1][Ring2]
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@H]1C[C@@H]1C(=O)O
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7FYP_1_k12
1
-7.6
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723
P14489
[CH1][=Branch1][Branch2][=CH1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)C=CC(=O)O
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ADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLAEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWLRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNN...
1JRZ_1_k12
2
-5.3
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753
Q5SJP7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3MSN_2_k12
0
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s584
Q03181
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O=C(O)CCCCCOc1ccccc1CN(C(=O)c1ccc(C2=CC=CNC2)cc1)C1CC1
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5U3X_4_k12
1
-10.4
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176
P23458
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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8DP2_4_k12
0
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444205
O15294
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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PTHADSLNNLANIKREQGNIEEAVRLYRKALEVFPEFAAAHSNLASVLQQQGKLQEALMHYKEAIRISPTFADAYSNMGNTLKEMQDVQGALQCYTRAIQINPAFADAHSNLASIHKDSGNIPEAIASYRTALKLKPDFPDAYCNLAHCLQIVCDWTDYDERMKKLVSIVADQLEKNRLPSVHPHHSMLYPLSHGFRKAIAERHGNLCLDKINVLHKPPYEHPKDLKLSDGRLRVGYVSSNFGNHPTSHLMQSIPGMHNPDKFEVFCYALSPDDGTNFRVKVMAEANHFIDLSQIPCNGKAADRIHQDGIHILVNMNGYT...
5HGV_1_k12
2
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176
O50146
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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MDKKTLSIVGASGYAGGEFLRLALSHPYLEVKQVTSRRFAGEPVHFVHPNLRGRTNLKFIPPEKLEPADILVLALPHGVFAREFDRYSALAPILIDLSADFRLKDPELYRRYYGEHPRPDLLGCFVYAVPELYREALKGADWIAGAGCNATATLLGLYPLLKAGVLKPTPIFVTLLISTSAAGAEASPASHHPERAGSIRVYKPTGHRHTAEVVENLPGRPEVHLTAIATDRVRGILMTAQCFVQDGWSERDVWQAYREAYAGEPFIRLVKQKKGVHRYPDPRFVQGTNYADIGFELEEDTGRLVVMTAIDNLVKGTAGH...
5EIO_2_k12
0
-2.1
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s429
Q01063
[NH0][Branch1][C][H][NH0][Branch1][#C][CH2][CH2][CH0][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][=OH0][CH1][=CH1][C@H1][Ring1][S][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][=Branch2][OH0][C@@H1][CH2][CH2][CH2][CH2][Ring1][Branch1][=CH1][Ring1][=C]
COc1ccc([C@@H]2C=CN(CCC(=O)N3CCOCC3)N2)cc1OC1CCCC1
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RFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLE...
6F8W_1_k12
1
-10
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Q9F7P4
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P0A2K1
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OCCOCCO
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7LTP_5_k12
0
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174
P42530
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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2VMC_3_k12
0
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s163
Q9H2K2
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2W54_1_k12
1
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s740
P05088
[NH0][Branch1][C][H][CH0][Branch2][Ring2][#Branch2][CH2][CH0][=CH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][C][CH3][=CH0][Branch1][P][CH2][CH0][=NH0][CH0][=Branch1][C][=OH0][C@H1][Branch1][C][CH3][C@H1][Ring1][#Branch1][CH2][CH3][NH0][Ring2][Ring1][=Branch1][H][=CH0][Branch1][=Branch2...
CCC1C(=O)NC(Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=C1C
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MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALSMFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSTRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALAS...
2UUM_2_k12
1
-12.7
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8141
P31800
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCCC
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ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
5B6X_5_k12
0
-3.2
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753
P80025
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DYSNELKELFLMNQTYATLFTLTNKIQIEGDKYFGILTSRQYMTILSILHLPEEETTLNNIARKMGTSKQNINRLVANLEKNGYVDVIPSPHDKRAINVKVTDLGKKVMVTCSRTGINFMADVFHEFTKDELETLWSLLKKMYRFNGEEQDGFEEDANEIDKIKSEALEEFAKRRNRVNKNDYSNELKELFLMNQTYATLFTLTNKIQIEGDKYFGILTSRQYMTILSILHLPEEETTLNNIARKMGTSKQNINRLVANLEKNGYVDVIPSPHDKRAINVKVTDLGKKVMVTCSRTGINFMADVFHEFTKDELETLWSLL...
3NQO_2_k12
0
-3.8
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8200
P11797
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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GNSEADRQLLEAAKAGDVETVKKLCTVQSVNCRDIEGRQSTPLHFAAGYNRVSVVEYLLQHGADVHAKDKGGLVPLHNACSYGHYEVAELLVKHGAVVNVADLWKFTPLHEAAAKGKYEICKLLLQHGADPTKKNRDGNTPLDLVKDGDTDIQDLLRGRSPPDGQSFRS
3TWR_1_k12
0
-3.7
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174
P08144
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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QFDTNYASGRSGMVHLFEWKWDDIAAECENFLGPNGYAGVQVSPVNENAVKDSRPWWERYQPISYKLETRSGNEEQFASMVKRCNAVGVRTYVDVVFNHMAADGGTYGTGGSTASPSSKSYPGVPYSSLDFNPTCAISNYNDANEVRNCELVGLRDLNQGNSYVQDKVVEFLDHLIDLGVAGFRVDAAKHMWPADLAVIYGRLKNLNTDHGFASGSKAYIVQEVIDMGGEAISKSEYTGLGAITEFRHSDSIGKVFRGKDQLQYLTNWGTAWGFAASDRSLVFVDNHDNQRGHGAGGADVLTYKVPKQYKMASAFMLAHP...
8ORP_2_k12
0
-2.7
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753
P54692
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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9J0V_3_k12
0
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187
P58154
[CH2][Branch1][=Branch2][N@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][CH2][OH0][CH0][Branch1][C][CH3][=OH0]
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3WIP_2_k12
0
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447053
P60016
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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1J8V_4_k12
0
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s116
P00157
[NH0][Branch1][O][CH2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=OH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][#Branch1][OH0][C@@H1][Branch1][C][FH0][FH0][CH1][=CH0][Ring1][#Branch2][CH3][NH0][Branch2][Ring1][Ring1][CH2][CH0][=...
CNC(=O)CN1C(=O)NC(Nc2ccc(OC(F)F)cc2C)N(Cc2cc(F)c(F)c(F)c2)C1=O
SdGaFdRdKfMdAaFdPdScGpKlVqElGlCqMwVkQwVkTaCqGpThTfTiLaNiGwLgWaLaDfDqVkViYkCfPfRlHcVnIlCdTdSpEvDqMqLaNpPhNpYsEvDvLsLvIvRvKdSdNqHpNrFmLwViQdAsVvQgLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGsShPtSdGdViYgQmCfAtMcRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyViSyFtChYwMt...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSSGFRKMAFPSGKVEGCMVQVTC...
7VTH_1_k12
1
-8.6
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679
P30405
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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GNPLVYLDVDANGKPLGRVVLELKADVVPKTAENFRALCTGEKGFGYKGSTFHRVIPSFMCQAGDFTNHNGTGGKSIYGSRFPDENFTLKHVGPGVLSMANAGPNTNGSQFFICTIKTDWLDGKHVVFGHVIEGMDVVKKIESFGSKSGRTSKKIVITDCGQLS
7R2I_3_k12
0
-2.5
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174
O69730
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
TdPfEpAwReVeLeVeVeDaDlEdApNvIvVqEvLlLlSvVvSlLrKvFvQvGrFyEnVyYdTyAdTnNdGlAvQrArLvDvRvAcRvEvTpRvPgDlAeVyIeLaDeVqMdMhPpGdMqDgGrFvGnVsLvRvRvLcRvAvDvGvIrDpArPaAyLeFyLeTaAeRdDpSdLpQpDpKvIcAcGvLvTcLvGpGlDhDyYyVdTyKpPqFdSaLqElEvVvVvAlRnLvRvVsIsLsRvRsAsGpRdNqVqRwLqTdFdAdDqIwEiLaDrEvEpTvHrEwViWdKgAvGnQhPtVdSdLdSdPqTlElFsTlLlLvRv...
TPEARVLVVDDEANIVELLSVSLKFQGFEVYTATNGAQALDRARETRPDAVILDVMMPGMDGFGVLRRLRADGIDAPALFLTARDSLQDKIAGLTLGGDDYVTKPFSLEEVVARLRVILRRAGRNVRLTFADIELDEETHEVWKAGQPVSLSPTEFTLLRYFVINAGTVLSKPKILDHVWRYDFGGDVNVVESYVSYLRRKIDTGEKRLLHTLRGVGYVLREPR
5ED4_2_k12
0
-2.8
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O57950
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5F87_1_k12
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s363
P43490
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7PPH_2_k12
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124886
Q27049
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5H9L_1_k12
2
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125132
P0A433
[CH2][Branch2][Ring1][Ring2][CH2][NH0][Branch1][C][H][C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H][CH2][NH0][Branch1][C][H][C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCC(CO)(CO)NCCCNC(CO)(CO)CO
GdRdPqAeLeYeFeCdGeSaIdRvGlGdRcEpDcRlTvLvYsEvRvIlVvSvRlLvRvRvFqGgThVyLdTyQpHrVdAcAdAdGdGpDvRvLvIvHvEvQsDsLvEvWsLlQlQsAhDqVeVyVeAyEaVqTaQrPpShLpGvVsGvYvEsLvGvRvAnVvAvFsNlKhRqIyLeCyLeFyRePcQvSvGvRdVdLgSdAcMvIqRvGvAvAdDdGpStRsFrQyVyWdDyYdEhEpGpEcVsEsAvLvLvDvRvYvFsEd
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8QHR_2_k12
0
-3.6
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445395
P14340
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH0][Branch1]...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTI
2E68_2_k12
1
-10.7
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s489
P36897
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CC1=CC=CC(C2NC(NC3=CC4=CNNC4C=C3)=C3C=CC=CC3N2)N1
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3GXL_1_k12
1
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174
P0DOX7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7S5Q_1_k12
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1567
P08263
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
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1GSE_3_k12
0
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176
A0A3Q0KQY7
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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6U4O_2_k12
0
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s747
P27756
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O=C(Nc1ccc(Cl)cc1)[C@H]1CN(C(=O)c2cccc(-c3ccco3)c2)CC(F)(F)C1
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6N0J_1_k12
1
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174
P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7BC8_1_k12
0
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8117
Q02127
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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2V51_3_k12
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174
Q5RD88
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PMN_1_k12
0
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130215601
Q9ZMY2
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5CCE_2_k12
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177
Q58938
[CH1][=Branch1][C][=OH0][CH3]
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6FAV_2_k12
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s890
P16858
[C@@H1][Branch1][P][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][H][Branch1][#Branch1][CH2][C@@H1][Branch1][C][CH3][CH3][CH0][Branch1][=C][NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][CH0][Branch1][C][CH3][=OH0][=OH0]
CC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)N1CCOCC1
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1EWP_1_k12
2
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753
P68136
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6PCD_2_k12
0
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135
Q00511
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O=C(O)c1ccc(O)cc1
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5IGA_2_k12
1
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Q9C1S9
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OCC(O)CO
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6W9A_1_k12
0
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P40406
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174
P20533
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s171
O55060
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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3BGD_1_k12
1
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6503
Q8JUX6
[C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT
7H91_3_k12
0
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s510
P25321
[CH0][Branch1][O][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][H][=CH1][CH1][=CH1][CH0][Branch2][Ring1][Ring1][CH0][=CH1][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][Ring1][#Branch2][=CH1][Ring2][Ring1][=Branch1]
CCC(=O)Nc1cccc(C2=CCNC(N)=C2)c1
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EVKADDLEPIMELGRGAYGVVEKMRHVPSGQIMAVKRIRATVNSQEQKRLLMDLDISMRTVDCPFTVTFYGALFREGDVWICMELMDTSLDKFYKQVIDKGQTIPEDILGKIAVSIVKALEHLHSKLSVIHRDVKPSNVLINALGQVKMCDFGISGYLCKPYMAPERINPELNYSVKSDIWSLGITMIELAILRFPYDSWGTPFQQLKQVVEEPSPQLPADKFSAEFVDFTSQCLKKNSKERPTYPELMQHPFFTLHESKGTDVASFVKLILG
8PM3_1_k12
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s676
P00974
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3LDJ_3_k12
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53301867
506450
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6FTB_3_k12
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P00760
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6YOD_2_k12
0
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445184
Q5NDF2
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C]
OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
GdHdWwGaAkWdMwPdSaTeIaSeAaFaEaGqTaCkVfSkItPwCmRfFtDdFhPpDpEvLdRdPfApVdVkHwGkVwWkYfFfNaSdPqYdPpKvNpYpPgPwVtVlFdKtSpRpTdQqVdVtHhEpSvFnQnGvRqSkRdLfLdGdDdLcGvLrRrNtCtTiLiLmLgSgTrLdSdPpEvLrGfGgKkYmYwFmRwGiDdLgGdGpYpNpQiYdTtFhSpErHiSyVtLyDdIyVdNqTaPwNdIkVdVfPdPpEaVaVaAqGvTdEkVgEkViSkCiMkVhPwDpNrCgPpEpLwRdPkEdLkSdWkLpGqHcEpGp...
GHWGAWMPSTISAFEGTCVSIPCRFDFPDELRPAVVHGVWYFNSPYPKNYPPVVFKSRTQVVHESFQGRSRLLGDLGLRNCTLLLSTLSPELGGKYYFRGDLGGYNQYTFSEHSVLDIVNTPNIVVPPEVVAGTEVEVSCMVPDNCPELRPELSWLGHEGLGEPTVLGRLREDEGTWVQVSLLHFVPTREANGHRLGCQAAFPNTTLQFEGYASLDVKYPPVIVEMNSSVEAIEGSHVSLLCGADSNPPPLLTWMRDGMVLREAVAKSLYLDLEEVTPGEDGVYACLAENAYGQDNRTVELSVMYAPWKPTVNGTVVAVE...
5LF5_1_k12
0
-3.4
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6503
P03442
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
PdDvQvFlRvAvIcIlEvSdPpEcGnAqGqHpVaGwYdQfYpRpRpNdTpGvSgTdMtRgMgVrSvDvVvLvDvEqRaVaSeLlWqDcFqHqCaDdPpSvGsNhVhIdQaPaGdPqNpVdDaSsRqQvYsLvQqAvAvIqDvYvVqSvSvNvGvGaGdTeIyTeIhPdAaGpYdTeWhYeLhGaSdYaGdVdGaGaIcAvGlHvSqGeIrIhQeLhRaSaNrVyNeLyNeIyErGeReIyHeLyShPcFnFcDaLqKhPaFyQeVyFyVaGdFfDrNhGsDdPlAvSpStGdNaLhEeNhCyHeIyYeGyHqGyVeVyDe...
PDQFRAIIESPEGAGHVGYQYRRNTGSTMRMVSDVLDERVSLWDFHCDPSGNVIQPGPNVDSRQYLQAAIDYVSSNGGGTITIPAGYTWYLGSYGVGGIAGHSGIIQLRSNVNLNIEGRIHLSPFFDLKPFQVFVGFDNGDPASSGNLENCHIYGHGVVDFGGYEFGASSQLRNGVAFGRSYNCSVTGITFQNGDVTWAITLGWNGYGSNCYVRKCRFINLVNSSVNANHSTVYVNCPYSGVESCYFSMSSSFARNIACSVALHQHDTFYRGSTVNGYCRGAYVVMHAAEAAGAGSYAYNMQVENNIAVIYGQFVILGSD...
4XLC_2_k12
0
-2.7
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753
P14658
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
RdPdKdLqSdTpKvDlLlAvLlIlKqAvDlLlAvEvFlEvAvRlElLvSvSlEvKvIlLlKvDcTdIvKvEvEdSvWvSrDdLlDvFnAnNvDvNsIlNvQvMsIlGvTsMnKvRvYsQlQvEvInLcSpIdDpAcInKvRvAvSvEvAySdApDlTnEvAlFlKnKvIlFvKvElWqSsEvFlKsIsElRvIsQvVvTsIsDcLvLvNvGvKhKdDpSsEvAvVvFnKcKvTvYvPvNdQvIvIvFvKnKvVpRsTvNvKsLnQvTvAsLcNvNvLvKpVnGpYdEdLrLpDd
RPKLSTKDLALIKADLAEFEARELSSEKILKDTIKEESWSDLDFANDNINQMIGTMKRYQQEILSIDAIKRASEASADTEAFKKIFKEWSEFKIERIQVTIDLLNGKKDSEAVFKKTYPNQIIFKKVRTNKLQTALNNLKVGYELLD
2XL4_1_k12
0
-2.5
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