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
11161
O14104
[CH2][Branch1][S][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][O][CH0][=Branch1][C][=OH0][CH2][NH0][Branch1][C][H][H][H]
NCC(=O)NCC(=O)NCC(=O)O
RdReIfVeLeGeLeIePlAaDfGaIcGsKvEvVlVsPvAlAlRvRvLvMqEcNlLqPdAcKvHlKvLyKhFyDdFyIdDyLdDyAaGaWpGvTsFvElKlArLhPdEvRvTrVlEvRcLcKvTpEpCgNqAeAyLaFyGeAfVhQpSdPdTpHdKdVdAvGnYdSdShPnIvVlAvLvRlKvKsMvGvLlYqAwNkVkRwPfVqKaSeLfDvGpAdKpGfKdPgVaDtLaViIeVtReEgNrTdEfCfLqYvVvKvEdEkRdMfVpQdNdTpPvGpKdRiVdAmEdAtIdRgRdIaSdElEvAsSlTlKvIsGlKlMvAl...
RRIVLGLIPADGIGKEVVPAARRLMENLPAKHKLKFDFIDLDAGWGTFEKALPERTVERLKTECNAALFGAVQSPTHKVAGYSSPIVALRKKMGLYANVRPVKSLDGAKGKPVDLVIVRENTECLYVKEERMVQNTPGKRVAEAIRRISEEASTKIGKMAFEIAKSRQKIRESGTYSIHKKPLVTIIHKSNVMSVTDGLFRESCRHAQSLDPSYASINVDEQIVDSMVYRLFREPECFDVVVAPNLYGDILSDGAASLIGSLGLVPSANVGDNFVMSEPVHGSAPDIAGRGIANPVATFRSVALMLEFMGHQDAAADIYT...
3TY3_2_k12
2
-5.8
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10267
P0AEU0
[C@@][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][Ring2][Ring1][=Branch2]
O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O
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ADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEA...
5SCC_2_k12
1
-8.7
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753
P0DTC1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEELNADLFRGTLDPVEKALRD...
5AQV_2_k12
0
-3
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A6ZYI0
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5288834
P45470
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4P1X_1_k12
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90655273
G5ED00
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Q9UIF9
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7QVT_1_k12
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1567
P29373
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
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2B6C_2_k12
0
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7L1H_4_k12
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174
P61823
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3QL1_1_k12
0
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3776
P17900
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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1TJJ_2_k12
0
-2
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753
P68983
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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171548
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4LOC_2_k12
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6503
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1YFY_1_k12
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s1126
Q05769
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH3][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][Ring2][Ring1][Branch2]
CCCCC=CCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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HHPCCSNPCQNRGECMSTGFDQYKCDCTRTGFYGENCTTPEFLTRIKLLLKPTPNTVHYILTHFKGVWNIVNNIPFLRSLIMKYVLTSRSYLIDSPPTYNVHYGYKSWEAFSNLSYYTRALPPVADDCPTPMGVKGNKELPDSKEVLEKVLLRREFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPGFTRGLGHGVDLNHIYGETLDRQHKLRLFKDGKLKYQVIGGEVYPPTVKDTQVEMIYPPHIPENLQFAVGQEVFGLVPGLMMYATIWLREHNRVCDILKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQH...
3OLT_4_k12
0
-4.2
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s583
Q9Y6F1
[CH2][Branch2][Ring1][=Branch1][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Ring1][N][H]
C[C@H](NC(=O)CCC1NC(=O)c2ccccc2N1)c1ccccc1
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4GV4_2_k12
1
-10.4
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174
Q6NXH2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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NNLGTELDYDTFCFYYDWYGSEAIDGQYRHWAHAIAPDPNGGSGQNPGTIPGTQESIASNFYPQLGRYSSSDPNILTKHMDMFVMARTGVLALTWWNEQDETEAKRIGLILDAADKKKIKVCFHLEPYPSRNVQNLRENIVKLITRYGNHPAFYRKDGKPLFFIYDSYLIEPSEWEKLLSPGGSITIRNTAYDALMIGLWTSSPTVQRPFILNAHFDGFYTYFAATGFTYGSTPTNWVSMQKWAKENGKIFIPSVGPGYIDTRIRPWNGSVIRTRTDGQYYDAMYRKAIEAGVSAISITSFNEWHEGSQIEPAVPYTSSE...
5MC8_3_k12
0
-3.2
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24883486
Q13336
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3DEI_1_k12
1
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174
P00491
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8A32_3_k12
0
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753
P14350
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3OYC_1_k12
0
-3.1
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s728
P30838
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CN1CN([C@@H]2O[C@@H](COP(O)O)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)N2
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1H2U_2_k12
1
-8.7
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8117
P95629
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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APAPFADFAPPVRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKGVEGLVQEYSLSSQEGVALMCLAEALLRIPDTATRDALIRDKIADGNWKSHLRSLFVNAATWGLVVTGKLTSTVNDRSLAAALTRLISRCGEPVIRRGVDMAMRMMGEQFVTGETIREALKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISIKLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLCLDGDLSGWNGMGFVVQ...
5KF7_3_k12
0
-3.7
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3086686
Q92918
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CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C
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GSNRDPRDHYDLLQRLGGGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGATLARRLSFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKGSNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVAL...
6NFY_1_k12
1
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s829
O14965
[NH0][CH2][CH1][=CH1][CH0][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH0][Ring1][#Branch2][NH0][Branch1][C][H][NH0][Branch1][C][H][C@@H1][Ring1][#C][C@H1][Branch1][C][FH0][FH0]
FC(F)[C@H]1NNC2=C(C(F)(F)F)C=CCN21
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KQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKEQTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEEETGYKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPGDGEFVEVISLPKNDLLQRLDALVAEEHLTVDARVYSYALALKHAKQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKQTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEEETGYKGDIAECSPAVCMDPGLSNCT...
5QTO_2_k12
1
-7.1
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529
E3W205
[OH0][Branch1][#Branch2][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)COP(=O)(O)O
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SKPQPIAAANWKSLSELIDLFNSTSINHDVQCVVASTFVHLAMTKERLSHPKFVIAAQNAGNADGLASLKDFGVNWIVLGHSERRWYYGETNEIVADKVAAAVASGFMVIACIGETLQERESGRTAVVVLTQIAAIAKKLKKADWAKVVIAYEPVWAIGTGKVATPQQAQEAHALIRSWVSSKIGADVAGELRILYGGSVNGKNARTLYQQRDVNGFLVGGASLKPEFVDIIKATQ
1TTI_1_k12
2
-5.3
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444205
D0VWR8
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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YTRVVWCAVGPEEQKKCQQWSQQSGQNVTCATASTTDDCIVLVLKGEADALNLDGGYIYTAGKCGLVPVLAENRKSSKHSSLDCVLRPTEGYLAVAVVKKANEGLTWNSLKDKKSCHTAVDRTAGWNIPMGLIVNQTGSCAFDEFFSQSCAPGADPKSRLCALCAGDDQGLDKCVPNSKEKYYGYTGAFRCLAEDVGDVAFVKNDTVWENTNGESTADWAKNLKREDFRLLCLDGTRKPVTEAQSCHLAVAPNHAVVSRSDRAAHVEQVLLHQQALFGKNGKNCPDKFCLFKSETKNLLFNDNTECLAKLGGRPTYEEYL...
2G93_1_k12
0
-3.7
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174
Q45070
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
HdHpHdMdKdTdLdYdTdIwGaAkTdAwTdGdGpRqNfGiHwViKaStDpNvGrVpLdEtFdEtVaRhYdPdKvGvLvGpGtAdNhDhDpYhAhNhPpEqMnLvFvAfAvGvYvSqAvClFlDlSvAlLlNvLvVlIcKvSvAvKvIdKdTwGpErTkTgVkTgAkKdVkGdIkGdQaIdEdNvGrGhFmGdLiEaViEeLmHeAmNeIiPeGdVdTdIvEvEvAfQvDvLsIsEvKrAsHlQvVpCrPpYvSsNvAvTcRpGpNpIyEhVyKhLyTyVySyNhNd
HHHMKTLYTIGATATGGRNGHVKSDNGVLEFEVRYPKGLGGANDDYANPEMLFAAGYSACFDSALNLVIKSAKIKTGETTVTAKVGIGQIENGGFGLEVELHANIPGVTIEEAQDLIEKAHQVCPYSNATRGNIEVKLTVSNN
6D9N_2_k12
0
-2.1
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1103
A3MU81
[CH2][Branch1][=C][CH2][NH0][Branch1][C][H][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCNCCCCNCCCN
VdPaGdPpIdTwLqIwEaPdLaSqGvNvTdStLdLtIfKhIfNdAfIwHdSdVwKdKdSfPpYfQwEtIwItIwAtDqTtEpDpYfGgRiVfLiIaLtDnDsYfItQlSaSgYvVvDfEnQqYvYvHlEvSvLqVaHqPlAqMvAlTlHqPpNaPfRaDeVeLeIeLeGaGcGlElGqAqTnLlRvEqAnLvKlHqGqTrVhKqRaAyVeMyVeDyIqDtRpDvVsVnEvLvSsRvAvYpLvPcQvMrHnQvGcAsFpDvDdPpRrAyKdVyVhIhQrDqGvFvVvYvVlEvEvAcIlKvAvGqDaKaYgDqVeIyIgMy...
VPGPITLIEPLSGNTSLLIKINAIHSVKKSPYQEIIIADTEDYGRVLILDDYIQSSYVDEQYYHESLVHPAMATHPNPRDVLILGGGEGATLREALKHGTVKRAVMVDIDRDVVELSRAYLPQMHQGAFDDPRAKVVIQDGFVYVEEAIKAGDKYDVIIMDLTDPYSSDIAKQLYTREFFAKIRRILNDDGVVVTQAGNSFYFPAEYDMVLEGVKANFPIVAEYEVWIPSFGYAVNFILGSLRYDPHALTPSEVDERLRARGVKTAFYTGRVHLALMNMPIHRKLR
7XIG_2_k12
2
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s96
P06715
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5G6E_1_k12
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s59
O15178
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4M37_1_k12
1
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753
P95629
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5CD2_1_k12
0
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176
P57093
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4QGN_1_k12
0
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444205
A0A4P7TN82
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1MZ6_1_k12
0
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Q99PF4
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3VF7_1_k12
0
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439353
O75844
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5F8W_1_k12
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753
P0DTC1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4EEM_1_k12
0
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679
P9WFK7
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6VUU_2_k12
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s48
Q65CJ7
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1EVZ_2_k12
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62551
Q9P451
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OCCOCCOCCOCCOCCO
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3G7N_2_k12
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s590
P25321
[C@@H1][Branch1][Ring2][CH2][OH0][H][CH2][NH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][NH0][Ring1][S][H]
OC[C@@H]1CN(c2ccc(Cl)cc2)NN1
SdMdTdSqHwSdWdLfCpDvGrRlLeLiCeLgHeDdPqSaNdKpNcNvWcKvIvFpRvEvCsWvKlQvGqQgPkVyLkVySfGdVlHlKvKqLfKdSlEvLlWpKaPlEvAvFcScQvEqFqGqDqQdDwVfDwLkVaNqCqRlNpCrAdIiIdShDtVdKtVvRnDlFvWsDvGcFqEaIeIqCvKsRaLdRaSdEpDvGrQhPrMtVwLiKwLtKpDqWvPvPhGdEqDcFcRcDvMsMpPvTvRvFvEvDrLvMlEvNrLgPgLpPnElYfTfKhRpDpGrRvLqNfLcAlSvRpLdPdSpYlFfVdRhPdDgLhGd...
SMTSHSWLCDGRLLCLHDPSNKNNWKIFRECWKQGQPVLVSGVHKKLKSELWKPEAFSQEFGDQDVDLVNCRNCAIISDVKVRDFWDGFEIICKRLRSEDGQPMVLKLKDWPPGEDFRDMMPTRFEDLMENLPLPEYTKRDGRLNLASRLPSYFVRPDLGPKMYNAYGLITAEDRRVGTTNLHLDVSDAVNVMVYVGIPIGEGAHDEEVLKTIDEGDADEVTKERIHDHKEKPGALWHIYAAKDAEKIRELLRKVGEEQGQENPPDHDPIHDQSWYLDQTLRKRLYEEYGVQGWAIVQFLGDAVFIPAGAPHQVHNLYSC...
5RAA_1_k12
0
-4.4
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90655273
P31224
[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
MdRaEaCeIeSeIeHaVwGaQqAqGsVlQvIlGvNvAlCqWvEvLqYlCcLvEvHqGvIaQdPlDlGqQaMrPvSpDpKpTpIaGaGqGdDdDaSlFqNvTnFqFwShEhThGnAvGrKgHtVaPgRnAyVaFyVeDfLqEaPvTvVrIcDvEcVcRcTvGdTsYsRnQnLrFdHdPpElQrLyIyTyGhKhEdDhAqAlNqNfYqAlRsGqHaYpTpIpGlKvEvIcIlDvLsVvLvDvRsInRvKvLsAvDvQvCtTpGhLhQqGaFyLeVyFeHaSeFqGrGrGnTgGrSqGrFnTvSlLnLnMlEvRvLcScVvDv...
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
5XLT_2_k12
0
-4.8
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s17
Q96SW2
[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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MSYNYVVTAQKPTAVNGCVTGHFTSAEDLNLLIAKNTRLEIYVVTAEGLRPVKEVGMYGKIAVMELFRPKGESKDLLFILTAKYNACILEYKQSGESIDIITRAHGNVQDRIGRPSETGIIGIIDPECRMIGLRLYDGLFKVIPLDRDNKELKAFNIRLEELHVIDVKFLYGCQAPTICFVYQDPQGRHVKTYEVSLREKEFNKGPWKQENVEAEASMVIAVPEPFGGAIIIGQESITYHNGDKYLAIAPPIIKQSTIVCHNRVDPNGSRYLLGDMEGRLFMLLLEKEEQMDGTVTLKDLRVELLGETSIAECLTYLDNG...
7U8F_2_k12
0
-4.5
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446996
Q6J8F6
[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
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DQICIGYHANNSTEQVDTIMEKNVTVTHAQDILEKTHNGKLCDLDGVKPLILRDCSVAGWLLGNPMCDEFINVPEWSYIVEKANPVNDLCYPGDFNDYEELKHLLSRINHFEKIQIIPKSSWSSHEASLGVSSACPYQGKSSFFRNVVWLIKKNSTYPTIKRSYNNTNQEDLLVLWGIHHPKDAAEQTKLYQNPTTYISVGTSTLNQRLVPRIATRSKVNGQSGRMEFFWTILKPNDAINFESNGNFIAPEYAYKIVKKGDSTIMKSELEYGNCNTKCQTPMGAINSSMPFHNIHPLTIGECPKYVKSNRLVLATGLRNS...
5AJM_6_k12
0
-4.4
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s470
P9WQD9
[CH3][C@@][Branch1][Branch2][CH1][=CH0][Branch1][C][CH3][CH1][=CH2][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][CH0][=Branch1][C][=OH0][SH0][Ring1][S]
C=CC(C)=C[C@@]1(C)SC(=O)C(C(C)=O)=C1O
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PSTANGGFPSVVVTAVTATTSISPDIESTWKGLLAGESGIHALEDEFVTKWDLAVKIGGHLKDPVDSHMGRLDMRRMSYVQRMGKLLGGQLWESAGSPEVDPDRFAVVVGTGLGGAERIVESYDLMNAGGPRKVSPLAVQMIMPNGAAAVIGLQLGARAGVMTPVSAQSSGSEAIAHAWRQIVMGDADVAVCGGVEGPIEALPIAAFSMMRAMSTRNDEPERASRPFDKDRDGFVFGEAGALMLIETEEHAKARGAKPLARLLGAGITSDAFHMVAPAADGVRAGRAMTRSLELAGLSPADIDHVNAHGTATPIGDAAEA...
4C72_3_k12
1
-8
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s776
B2HSY2
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CCC1NC(N)NC(N)=C1OCC1CN(c2ccccc2N2CCC(C(=O)O)CC2)C1
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7KI9_2_k12
1
-9.3
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753
Q7NDN8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5XHE_1_k12
0
-2.8
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439846
P11609
[C@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@H](O)CO
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3JQJ_2_k12
0
-3.5
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s2
O29502
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OCCN1CCN(CCS(O)(O)O)CC1
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6LL8_2_k12
0
-3.8
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s487
P9WG29
[CH1][=CH1][NH0][Branch1][C][H][CH0][Branch2][Ring1][C][NH0][Branch1][C][H][CH1][SH0][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch1][=CH0][NH0][Branch1][C][H][CH1][=CH0][Branch1][=C][CH0][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH2][Ring1][#Branch1][NH0][Ring2][Ring1][O][Ring1][=N]
CC1=CC(NC2=C3NC=C(C4=CNNC4)N3C=CN2)SN1
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3NRM_1_k12
1
-7.5
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444305
Q8DEM0
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)[C@H](O)[C@@H](O)C(=O)O
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2YNG_2_k12
0
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6503
Q07869
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7LX8_1_k12
0
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445184
P46881
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5M17_1_k12
0
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134158404
Q9E005
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CC(C)CC(=O)Nc1cccc(-c2cccc(CN)c2)c1
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6FUJ_1_k12
1
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753
P0DTC1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4AS5_1_k12
0
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174
Q9I700
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3HDX_1_k12
0
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679
Q15X88
[OH0][=S@][Branch1][C][CH3][CH3]
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7H1J_1_k12
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753
P08246
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4Q2B_1_k12
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72706061
P00918
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4C9G_1_k12
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753
P07900
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3OHH_1_k12
0
-2.8
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24798728
Q07010
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][Ring1][S]
O=C(O)[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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AIPSSLSINWNNYATGAYSSGNAASDFGNAGGWNQSRSYISDGTLRVTLLKNALSGAGGLISNIDVSDGTEYELDYDVRFHSQFDWSRGGAVGFGFSIGEGNTGGDPGWDGNGGTLRMAWYQTDAGRVFFQPYIYHKDQPGQYGDTFGKSYPSSGSITKGTTYHVHVYIKSNTGSNRDGRAQIIINGTTVLDTAIRWTTNDAQRLIKNMTFHTFRGGSQTYWQSPVDSYIYYDNLVLRKIR
6KZK_1_k12
2
-5.4
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2093
P29373
[CH1][=Branch1][#C][=CH1][CH0][=Branch1][#Branch2][=CH1][CH1][=CH1][CH0][=Branch1][Ring1][=CH1][CH3][CH3][CH3][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@][Ring1][#Branch1][Branch1][C][CH3][CH3]
CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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4YKM_1_k12
1
-9.7
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753
Q9SD76
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
IdTdGaTaSwTdVkGaVwGeRaGaVpLvGgDdQiKdNiIaNiTwTgYdSdTqYwYtYfLlQwDhNpTpRaGqNnGiIeFwTeYaDeApKpYqReTaTdLpPdGhShLtWdAtDdArDpNrQyFqFhAdSnYvDrAhPlArVvDlAlHsYvYlAvGvVlTlYqDvYcYcKcNvVqHvNvRaLrSfYqDlGsNrNpAdAyIaRySeSyVeHnYyShQaGqYdNpNdAwFaWdNpGqShQyMiVyYwGhDcGhDvGlQaTfFwIgPtLqSsGqGqIsDlVrVsAqHlErLsTvHlAsVnTlDcYnTaAqGnLaIaYcQaNaEq...
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVKVK
3LS7_1_k12
0
-2.9
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753
P0DJU1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
RdGaSdHpMlElDvFvVqRvQvClFaNdPpMlIlVlEvLlAlEcKvAvMcKvElYvGpEhDhPcKrIpEvTvNlKvFsAnAqIsCsTlHvLvEvVlClFvMlYvSvDvGqGdSpKpHpRfFkEdIfIlErGsRdDrRpIvMvAsWvTvVvVlNvSvIlCcNvTvTpGvVqEdKrPwKpFdLrPaDgLmYaDgYpKvEvNgRaFtIeDrIeGeVeTaRqRdEpVqHvIvYvYvLvEvKvAcNvKvIrKvSsEvKrTyHkIyHwIyFdSyFlTqGgEdEiMdAiTpKpApDpYrTpLgDdEdEvSsRsAvRvIsKnTvRsLs...
RGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIDIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE
7KBC_2_k12
0
-3.2
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174
Q2VEQ7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdHaIaEaReLeAeVeDeEpSqVcGvRvAfMdPdPvQvRlFlIlEvAlLqSpDpLlGvVhPyVyEyFyAdGyEpDdEdQaFeGaPeGrDyAeVyAeShFqGaHdRdDpArFcLlDrAhDqWeVyHeChIlRaAqGaYpDvErFpPpVlGvVvYsEvEvAsGnThYwLyTfNySqTpGpIqHqGlTqTlVlGlEvTvVvAvGvYlMvLqTcFqAqRqRvLvHlAvYvRvDvAcQvHvDvHvAdWpDdLdPdRpYpEpErPhFhTaLlAaGaEfReVeCeVeVeGdLcGgTsLnGsRvGsVnVlDvRvAsAvAvLsGnMhEq...
MHIERLAVDESVGRAMPPQRFIEALSDLGVPVEFAGEDEQFGPGDAVASFGHRDAFLDADWVHCIRAGYDEFPVGVYEEAGTYLTNSTGIHGTTVGETVAGYMLTFARRLHAYRDAQHDHAWDLPRYEEPFTLAGERVCVVGLGTLGRGVVDRAAALGMEVVGVRRSGDPVDNVSTVYTPDRLHEAIADARFVVLATPLTDETEGMVAAPEFETMREDASLVNVARGPVVVESDLVAALDSGDIAGAALDVFSEEPLPEDSPLWDFEDVLITPHVSAATSKYHEDVAALIRENIEKIATGDELTNRVV
5MHA_1_k12
0
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174
A2RI47
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7QGP_1_k12
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s641
P51955
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2XNP_2_k12
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s964
P39900
[CH2][Branch1][=N][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][N@+1][Branch1][C][CH3][CH2][CH2][CH2][CH2][CH2][Ring1][#Branch1]
C[N+]1(CCCS(O)(O)O)CCCCC1
EdSfKvLvDvQvIcLlSvSvGlEeLaKeVeGeTeTqGqDvWdDpPaMaAwMhKaDdPpAvTpNrKdYiKhGhFlDqIvDvVvMvQvEvLvAsKvDvMsGnVgKdIyTdFyVdPhTdEhWvKvTcIrVlSvGcIqTlAvGvRvYgDfIkSyTgSkVdTwKdTdPpKvRsAlEvVfAwGdFwTaDdSfYdYfKkYkGfTkVfPkLkVfLfKpKvNcLqKvKqYpSqTeWlKvSsLcNqNaKcDvVfTeIeAeTaTaLpGpTdSpQqEvEvKvAcKcEvFsFrPvLnSyKhLyQhShVhEySpPpAdRdDrFvQvEcVrLvAv...
ESKLDQILSSGELKVGTTGDWDPMAMKDPATNKYKGFDIDVMQELAKDMGVKITFVPTEWKTIVSGITAGRYDISTSVTKTPKRAEVAGFTDSYYKYGTVPLVLKKNLKKYSTWKSLNNKDVTIATTLGTSQEEKAKEFFPLSKLQSVESPARDFQEVLAGRADGNITSSTEANKLVVKYPQLAIVPDGEKNPAFLAMMVSKNDQVWNDYVNEWIKSKKSSGFFNKLLAKYNLKSLL
5KKW_1_k12
0
-4.5
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753
Q5XC60
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SSLLAEFGDPITRVENALQALREGRGVLLLDDEDRENEGDIIYAVESLTTAQMALMIRECSGIVCLCLTEAQADRLALPVSIEAKHGVTTGVSAQDRVTTIKTAANPQAKPEDLARPGHVFPLRARAGGVLARRGHTEGTVDLMQMAGLQPAGVLCELTNPDGSMAKTPEIIEFGKLHNMPVLTIEDMVQYRIQFDLKLSSLLAEFGDPITRVENALQALREGRGVLLLDDEDRENEGDIIYAVESLTTAQMALMIRECSGIVCLCLTEAQADRLALPPMVTAFTVSIEAKHGVTTGVSAQDRVTTIKTAANPQAKPEDL...
4P8J_1_k12
0
-3.5
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445395
Q4D3W2
[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][=OH0][Branch1][C][OH1][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH1][CH0][Bran...
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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MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIE
3W74_1_k12
1
-10.3
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8117
O24243
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
LdAaNaTdSdAaHaDdFpSpYlLcKvFqVeYdNaApTvDpTqSvLvEaGeSaYwDlYeIeVeIeGaGlGeTlSlGrClPlLlAqAqTqLlSlEvKdYiKfVyLeLyLeEaRqGaTeIaAcTvEvYpPcNlTlLfTfAlDvGsFlAlYvNlLlQlQdQdDcDpGlKhTgPqVwEdRwFdVaSaEpDvGlIfDiNfVtRwAgRrIhLrGqGtTpTlIsIrNdAlGfVfYaAaRdAfNaIvScFvYvSvQvTvGvIfEpWdDpLvDvLlVlNvKvTlYlEvWvVvEcDhAfIfVkVdKqPeNdNdQfSpWvQlSvVlIlGlEv...
LANTSAHDFSYLKFVYNATDTSLEGSYDYIVIGGGTSGCPLAATLSEKYKVLLLERGTIATEYPNTLTADGFAYNLQQQDDGKTPVERFVSEDGIDNVRARILGGTTIINAGVYARANISFYSQTGIEWDLDLVNKTYEWVEDAIVVKPNNQSWQSVIGEGFLEAGILPDNGFSLDHEAGTRLTGSTFDNNGTRHAADELLNKGDPNNLLVAVQASVEKILFSSNLSAIGVIYTDSDGNSHQAFVRGNGEVIVSAGTIGTPQLLLLSGVGPESYLSSLNITVVQPNPYVGQFVYDNPRNFINILPPNPIEASVVTVLGIR...
8JM8_4_k12
0
-3.2
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4369428
Q14416
[CH0][Branch1][Branch2][NH0][Branch1][Ring1][OH0][H][OH0][H][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][=N]
Oc1ccc(N(O)O)cc1
KdFdKdNdSdTdYdSdRvSvSrVvDcVvLvYlTvFvAqNvCvSvGvLhDaLaIeFdGeLdNeAqLcLcRaTdApDvLrQaWgNdScSvNvAvQlLvLvLlDvYsCcSlSvKvGvYrNqIySaWyEeLyGdNaEqPlNvScFcLcKvKvApDvIdFhIdNaGlSqQsLvGlEvDnFlIvQvLvHlKvLsLcRcKpSgTpFnKnNpAhKaLyYeGdPdDnVhGeQqPcRdRpKsTsAlKrMrLlKlSnFnLcKqArGnGvEvVrIhDqSaVyTeWyHaHdYeYqLeNaGqRvTpAdTdRlEvDlFlLlNfPlDvVsLlDvIv...
KFKNSTYSRSSVDVLYTFANCSGLDLIFGLNALLRTADLQWNSSNAQLLLDYCSSKGYNISWELGNEPNSFLKKADIFINGSQLGEDFIQLHKLLRKSTFKNAKLYGPDVGQPRRKTAKMLKSFLKAGGEVIDSVTWHHYYLNGRTATREDFLNPDVLDIFISSVQKVFQVVESTRPGKKVWLGETSSAYGGGAPLLSDTFAAGFMWLDKLGLSARMGIEVVMRQVFFGAGNYHLVDENFDPLPDYWLSLLFKKLVGTKVLMASVQGSKRRKLRVYLHCTNTDNPRYKEGDLTLYAINLHNVTKYLRLPYPFSNKQVDKY...
5E98_4_k12
0
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174
P30822
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
EdRaLqLfDpEdLqTaLlElGsVvAlRvYsMcQvSdEpRlCaRaRaVeIeCeLeVaGeApGlIqScTvSvAvGvIqPdDrFvRvSdPpSvTpGcLlYqDvNpLqEvKvYvHvLdPpPgElAlIlFqEaIvSvYsFcKqKvHpPvElPsFvFlAqLsAcKlEvLrYpPrGpQfFqKaPgTaIlClHlYlFlMvRvLvLcKvDvKvGnLhLyLpRaCyYeTyQcNdIaDdTcLnEnRvIlAsGpLdEdQpEnDrLyVdEnAqHfGfTyFqYqTkSkHfCfVpSdApSvCgRgHdEiYdPgLnSvWvMvKvEvKcIsFnSvEs...
ERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEKYHLPPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGGGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQS
8QT0_2_k12
0
-2.2
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174
Q6P988
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6T2K_1_k12
0
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s305
P84751
[C@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring1][OH0][H][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring1][#C][OH0][H]
OC[C@H]1O[C@@H](C(O)O)[C@H](O)[C@@H]1O
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5M63_6_k12
0
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174
P26358
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6X9I_2_k12
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s59
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6ARV_2_k12
1
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1110
Q9Y5Y4
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6D26_1_k12
0
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447053
P12497
[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
AdAdCaPfSpQcCwSdCdSdGdTqTeViDaCnRaSpKrRaHdAcSdVpPtApGcInPpTlNsAhQaIeLyYhLpHpDpNyQaIhTqKeLhEdPpGpVpFcDqSsLnIlNnLyKaEeLdYhLdGeShNyQaLyGaAaLdPpVvGqVnFcDqSsLpTlQnLyTaVyLdDaLhGaThNyQaLyTeVaLyPdSqAcVnFcDvRsLhVlHnLhKaEeLyFaMyCeCnNyKaLyTaEaLdPhRhGpIqElRnLnTlHnLhTqHeLyAhLhDaQqNyQaLyKqSaIhPaHaGpAsFcDvRsLvSvSnLhTqHaAyYeLaFaGnNyPq...
AACPSQCSCSGTTVDCRSKRHASVPAGIPTNAQILYLHDNQITKLEPGVFDSLINLKELYLGSNQLGALPVGVFDSLTQLTVLDLGTNQLTVLPSAVFDRLVHLKELFMCCNKLTELPRGIERLTHLTHLALDQNQLKSIPHGAFDRLSSLTHAYLFGNPWDCECRDIMYLRNWVADHTSIAMRWDGKAVNDPDSAKCAGTNTPVRAVTEASTSPSKCP
3E6J_1_k12
0
-4.5
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94915371
Q65900
[CH3][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][C@H1][CH2][CH2][NH0][Branch1][C][H][CH2][Ring1][=Branch1][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CN(C(=O)[C@H]1CCNC1)c1ccccc1
SdGaAwIaYfVaGfNqYkRtVkVfNqRlHvLpAqTdHpNqDqWvAvNqLwVpWdEdDdSpSlRlDsLiLtViSgSgThTpAdQtGgCdDfTfIaAaRqCdDqCdQqTwGwVwYwYqCfSvSvRvRrKdHiYdPiVwSgFkSdKfPwSaLfIdFwVaEaAcSdEvYsYhPrAtRdYtQrStHgLkMiLkAtVqGaHdSdEdPpGvDqCfGrGiIfLtRaCdQpHrGgVtVqGfItVfSdTdGdGdNpGrLmVtGiFgArDgVpRnDvLvLvWvLsDhEd
SGAIYVGNYRVVNRHLATHNDWANLVWEDSSRDLLVSSTTAQGCDTIARCDCQTGVYYCSSRRKHYPVSFSKPSLIFVEASEYYPARYQSHLMLAVGHSEPGDCGGILRCQHGVVGIVSTGGNGLVGFADVRDLLWLDE
7H4M_2_k12
0
-4.8
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s63
Q9Y251
[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
DdYvKcAvFvDpPvEvLvWvNvAvIvDvAvEvAqEvRlQvQlNlNfIaEeLfIaAlSqEaNaVfVaSdKpAlVlMvAvAlQlGpTdLcLcTqNvKdTfAfEfGaYaPqGvKpRtYpYdGpGpTcAnVvIlDsVvVlElTvLlAlIfEvRlAvKcKvLlFqGvAfKpFgAkNdVfQfPfHaSaGlSlQlAlNlAqAlVlYcMqSlLqIhQfPfGaDfTeVeMeGfMaDdLqSlAlGfGgHdLcTlHqGaApPcVvSdFpSnGvKvTrYyNhFyVdSyYdNfVcDdKpEvSlErLhLnDdYlDvAvIvLlAvQvAcKqEvVr...
DYKAFDPELWNAIDAEAERQQNNIELIASENVVSKAVMAAQGTLLTNKTAEGYPGKRYYGGTAVIDVVETLAIERAKKLFGAKFANVQPHSGSQANAAVYMSLIQPGDTVMGMDLSAGGHLTHGAPVSFSGKTYNFVSYNVDKESELLDYDAILAQAKEVRPKLIVAGASAYSRIIDFAKFREIADAVGAYLMVDMAHIAGLVASGHHPSPVPYAHVTTTTTHKTLRGPRGGLILTDDEDIAKKLNSAVFPGLQGGPLEHVIAAKAVALKEALDPAFKEYGENVIKNAAAMADVFNQHPDFRVISGGTNNHLFLVDVTKV...
6TGH_1_k12
2
-6.6
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s492
P19440
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7LA5_3_k12
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s76
G3XD28
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7YJ6_1_k12
1
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s637
P49187
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3L31_1_k12
1
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s755
P24941
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N[C@H]1NC=CC(c2cc(Cl)sc2Cl)N1
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1PXI_1_k12
2
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753
P0DTC1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6EMU_2_k12
0
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s584
P48842
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7ZXV_1_k12
1
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5288834
Q9HC77
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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4LD1_3_k12
0
-3.2
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s223
Q04973
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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3W4J_1_k12
1
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10680
O06644
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O=c1cc(-c2ccccc2)oc2ccccc12
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4HKI_1_k12
1
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92249
Q96RI1
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][=CH0][Branch1][=N][CH0][Branch1][C][CH3][=CH1][CH0][=Branch1][C][=OH0][OH0][Ring1][Branch2][CH1][=CH1][Ring1][#C]
Cc1cc(=O)oc2cc(N)ccc12
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5DC8_2_k12
2
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753
Q53W62
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdVwYdTfIlAvEvVlEcAvMlTaGvLdShAsEvVvLqRvQvWcEcRvRpYqGvFpPpKdPfRdRaTdPpGvGrHtRgLiYgSdApEvDrVsEvAlLsKnTqIlKsRvWvLvEvEvGpAdTdPsKnAvAsIvRlRcYsLlAaQpEvVdRdPqElDcLlGqTvGsLlLlEvAcLlLlRvGvDnLvAsGsAnEvAsLsFlRvRvGnLvRvFvWdGaPlEvGsVcLlEvHrLhLlLpPvVsLlRvEvVlGvEvAcWvHvRvGvEvIdGdVvAvEsEnHvLsAsSvTvFsLsRvAvRvLlQqEvLsLlDvLsAlGpFaPaPdGd...
GVYTIAEVEAMTGLSAEVLRQWERRYGFPKPRRTPGGHRLYSAEDVEALKTIKRWLEEGATPKAAIRRYLAQEVRPEDLGTGLLEALLRGDLAGAEALFRRGLRFWGPEGVLEHLLLPVLREVGEAWHRGEIGVAEEHLASTFLRARLQELLDLAGFPPGPPVLVTTPPGERHEIGAMLAAYHLRRKGVPALYLGPDTPLPDLRALARRLGAGAVVLSAVLSEPLRALPDGALKDLAPRVFLGGQGAGPEEARRLGAEYMEDLKGLAEALWLPR
5C8F_1_k12
0
-3.2
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753
Q6PCN3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdDdIlLdPdAaNqYdVdVdKvDvRfWwKgVfLhKaKwIpGdGdGpGpFpGwEtIkYtEfAtMqDgLnLvTvRrEdNiVwAiLkKiVkEdSfApQpQdPpKdQdVlLvKvMvEqVvAvVlLlKvKlLcQpGvKpDfHqVeCwRaFwIdGdCwGdRdNdEnKtFmNtYmVtViMtQhLdQfGdRdNfLqAcDvLvRlRcSpQdPpRlGsTaFwTaLlSlTqTlLlRlLvGlKlQqIvLlEsSvIlEvAsIsHvSvVsGqFkLhHqRlDaIdKaPrSrNqFkAgMfGgRdLdPpSvTtYnRlKhCiYhMrLhDtFrGsLvAm...
ADILPANYVVKDRWKVLKKIGGGGFGEIYEAMDLLTRENVALKVESAQQPKQVLKMEVAVLKKLQGKDHVCRFIGCGRNEKFNYVVMQLQGRNLADLRRSQPRGTFTLSTTLRLGKQILESIEAIHSVGFLHRDIKPSNFAMGRLPSTYRKCYMLDFGLARQYTNTTGDVRPPRNVAGFRGTVRYASVNAHKNREMGRHDDLWSLFYMLVEFAVGQLPWRKIKDKEQVGMIKEKYEHRMLLKHMPSEFHLFLDHIASLDYFTKPDYQLIMSVFENSMKERGIAENEAFDWEKA
4BTM_2_k12
0
-3.3
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8200
Q8IU60
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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8BJJ_3_k12
0
-3.6
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447315
P00636
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3EKE_1_k12
0
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s703
P21570
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C[C@@H](O)[C@H](N)C1NC(=CC2C=CC(=O)C=C2)C(=O)N1CC=O
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6OFK_1_k12
2
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753
Q1WU19
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5KFH_1_k12
0
-2.8
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