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
6503
Q57834
[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
FdRvAvIcIlEpSdPpEcGnAqGqHpVaGwYdQfYvRvRpNdTpGpSgTdMiRgMgVrSvDvVvLvDvEqRaVaSeLlWqDcFqHqCaDdPpSvGrNhVhIdQaPaGdPlNpVdDaSsRqQvYsLvQqAvAvIqDvYvVqSvSvNvGvGaGdTeIyTeIhPdAaGpYgTeWhYeLhGaSdYfGdVdGaGaIcAvGlHvSqGeIrIhQeLhRaSaNrVyNeLyNeIyEaGeReIyHeLyShPpFnFcDaLqKaPeFhQeVdFyVaGpFfDrNhGnDpPlAvSpStGdNaLhEeNhCyHeIyYeGyHqGyVeVyDeFdGhGl...
FRAIIESPEGAGHVGYQYRRNTGSTMRMVSDVLDERVSLWDFHCDPSGNVIQPGPNVDSRQYLQAAIDYVSSNGGGTITIPAGYTWYLGSYGVGGIAGHSGIIQLRSNVNLNIEGRIHLSPFFDLKPFQVFVGFDNGDPASSGNLENCHIYGHGVVDFGGYEFGASSQLRNGVAFGRSYNCSVTGITFQNGDVTWAITLGWNGYGSNCYVRKCRFINLVNSSVNANHSTVYVNCPYSGVESCYFSMSSSFARNIACSVELHQHDTFYRGSTVNGYCRGAYVVMHAAEAAGAGSYAYNMQVENNIAVIYGQFVILGSDVTA...
4XKV_2_k12
0
-2.7
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446404
O43613
[C@@H1][Branch1][#Branch2][SH0][CH2][CH2][CH2][CH2][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]
CCCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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SEDEFLRYLWRDYLYPKQYAWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFLVNLSLADVLATAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRALGSILGIWAVSLAIMVPQAAVMECSSVRAFSVCDERWADDLAPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWEVKQMRARRKTAKMLMVVVLVFALCYLPISVLNVLKRVFGMFRQASDREAVYAAFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSWW
6TOT_3_k12
2
-5.3
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753
O05394
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3BJH_1_k12
0
-2.4
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87031
P05164
[CH0][Branch1][=N][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][=CH1][CH1][=CH1][CH0][=CH0][Ring1][N][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][H]
NS(=O)(=O)c1cccc2c(O)cccc12
MdEvNqFkQdKfVdEaKwIdGdEqGdTpYqGgVtVwYtKfAiRaNgKnLpTpGrEdVtVwAiLkKgKwIgRvSvTlAlIvRvEqIvSvLvLvKqEvLlNdHdPqNqIaVfKhLfLpDdVwIdHcTpEpNnKtLiYmLtVtFtEhFdLfHdQfDfLqKvKvFvMlDvAvScAvLvTpGfIdPdLvPlLlIlKlSqYaLlFlQlLvLlQvGsLlAvFsCcHvSvHvRqVwLaHqRqDdLdKdPrQrNqLwLgIdNhTqEqGlAhIiKhLgAyDnFtGnLvAvRvAsFpVaTwLpWlYqRaAaPvElIvLlLlGpCdKpYdYd...
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
2VTH_2_k12
1
-7.6
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448538
Q86TU7
[CH1][Branch1][=C][CH1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH3][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][OH0][CH2][CH2][NH0][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][N]
CCC(c1ccccc1)C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1
LdAlLlSvLdTaAlDvQrMqVlSvAlLlLvDvAlEdPfPdIfLdYaSfEdYdDdPpTpRdPdFpSvEpAdSaMpMvGvLrLlTvNvLnAlDvRvEvLvVlHsMvIlNsWsAqKvRsVnPrGlFlVvDvLaTdLlHlDvQlVlHvLlLcEvCqAqWsLqElIlLlMlIlGvLqVlWqRvScMlEpHpPqGqKwLtLcFnAgPvNsLdLiLdDgRpNvQrGqKcCpVhEpGlMcVvEpIvFvDvMlLsLnAvTlSsSpRvFcRnMvMvNvLpQdGpEsEnFsVsClLlKsSsIlIsLsLlNvSrGcVlYpTvFdLdSdSdTd...
LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHAP
3ERT_1_k12
1
-9.8
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5997
Q32ZE1
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
DdDpGdAdPdPvIvMvGvSlSvVvYlIlTvVlElLlAvIlAlVvLlAlIqLvGlNlVvLlVlCvWvAlVcWvLvNdSvNvLnQpNdVlTlNcYvFlVvVnSlLlAsAvAlDlInLcVcGsVvLqAlIsPvFlAvIsTvIqSvTvGlFdCkAdAqClHlGvClLlFcIsAlClFvVnLqVlLsAlQlSlSnIlFqSsLlLlAvInAlIvDlRlYlIcAcIlAvIpPvLvRcYsNpGvLvVdTdGpTvRvAsAvGvIsIsAvIvCsWsVvLvSsFcAcIlGsLsTvPlMsLvGpWqNwNqClGvQpPaKpEvGvKqAcHvSv...
DDGAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAIAIDRYIAIAIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKAHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFAAARRQLERARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLAHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLADLEDNWETLNDNLKVIE...
8CU7_3_k12
1
-7.5
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s141
P02699
[CH1][Branch2][Ring1][C][NH0][Branch1][C][H][CH2][CH2][C@H1][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][NH0][Branch1][C][H][CH2][CH0][=CH1][CH0][Branch2][Ring1][=N][CH0][=CH0][Branch1][C][ClH0][CH1][=CH0][Branch1][S][CH0][=CH1][NH0][Branch1][C][H][CH1][=CH0][Branch1][C][CH3][NH0][Ring1][Branch2][H][CH1]...
CCN1C(O)=C(c2ccc(C3=CNC=C(C)N3)cc2Cl)C=C2CNC(NCCC3CCN(C)CC3)NC21
SdDvEvEvIlLvEvKlLvRvSvIqVaSdVdGdDdPcKpKvKqYwTdRdFwEdKwIdGdQaGdAlSqGaTtVkYtTwAtMaDrVvAvTpGrQfEiVkAiIkRgQkMhNqLqQvQrQrPdKcKsEvLlIvIsNvEvIvLvVvMlRvEpNqKdNdPqNqIaVfNhYwLdDgSwYyLdVdGpDrEiLiWmVtViMtEgYdLaApGlGaSfLvTlDlVlVlTqEqThCaMdDdElGqQlIlAlAqVqClRlEsCvLlQvAsLlEvFsLqHvSvNqQqVkIaHqRlDaIdKaSrDnNqIwLgLaGhMlDqGlSrVtKhLgTdDdFs...
SDEEILEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAIRQMNLQQQPKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGGSLTDVVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRDIKSDNILLGMDGSVKLTDFGFCAQITPEQSKRSTMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMIEGEPPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLEMDVEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKEAT
5DFP_1_k12
1
-10.3
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s172
Q9GK12
[C@@H1][Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][C][FH0][=CH1][CH1][=CH1][Ring1][#Branch1][CH2][NH0][Branch1][C][H][CH2][C@@H1][Ring1][#C][CH0][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][H]
O=C1NCNc2cc([C@H]3CNC[C@H]3C(=O)c3cccc(F)c3)ccc21
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AAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGD...
4UJB_2_k12
1
-10.9
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174
P23222
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdMkEdCkRdPkLdCaIlDvDcLlEvLvVlClRvHlRqElAvMvFvRvEvAlGpRdDdAnLvTvLsAvAvMcQrDvPvFvRsDvWvLvLnPvRcLsAvDvGvSqYkFmGwWmVfMmEdEdGvGpAhPtLfAwGiIkGiLkMhVwIdEaWaPpPqHdPpSqHhPnLpQdDrKtRaGmYeIiLdNsLtYgVgDhPpSvHpRpEpRpGcIvGsQvAvLrMvNvRvAsEvAvEvFcAvEvRvGvIgArFhAyVdLyHdAdTrEpMvGcQvPvLvYvAvRvMvGpWdSdPdTdTpEdMdSdKdPdIdAvGd
GMECRPLCIDDLELVCRHREAMFREAGRDALTLAAMQDPFRDWLLPRLADGSYFGWVMEEGGAPLAGIGLMVIEWPPHPSHPLQDKRGYILNLYVDPSHRERGIGQALMNRAEAEFAERGIAFAVLHATEMGQPLYARMGWSPTTEMSKPIAG
2Q0Y_1_k12
0
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7QKA_1_k12
0
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174
P0DOX7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7BY5_2_k12
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753
P04585
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4GLS_1_k12
0
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s98
Q76LV2
[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][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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MWLGALLDTLPTPALTIDRTTARRNAERMRERCRALGVRLRPHVKTHKTLEGGLLATGGTRRGIAVSTLAEARFFADGGFDDILLAYPVPTARLEECAGLARRLDAFHVLLDRPEALASLRQRPLGHGKRWLVWLKLDCGRAGVRPTDPAALELAQAIANDAPEEVTLVGVYAHCGNTYCSGADTIQAIARTTTNAVLSFVAALRQAGVPCPQASIGSTPSCSHPIPEMSQLTELHPGNYIFYDLQQTQLGSCQPQDVAIRVLTRVIGHYAHRGQLLVDCGWAALSLHGAGGPQGCAAIDGHPELRLVGLTQEHGLLEHQ...
3ANU_1_k12
2
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8200
P22102
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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HMNITDIREQFPILHQQVNGHDLVYLDSAATSQKPRAVIETLDKYYNQYNSNVHRGVHTLGTRATDGYEGAREKVRKFINAKSMAEIIFTKGTTTSLNMVALSYARANLKPGDEVVITYMEHHANIIPWQQAVKATGATLKYIPLQEDGTISLEDVRETVTSNTKIVAVSHVSNVLGTVNPIKEMAKIAHDNGAVIVVDGAQSTPHMKIDVQDLDCDFFALSSHKMCGPTGVGVLYGKKALLENMEPAEFGGEMIDFVGLYESTWKELPWKFEAGTPIIAGAIGLGAAIDFLEEIGLDEISRHEHKLAAYALERFRQLDG...
7E6C_3_k12
0
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90655273
Q9VWX8
[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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MKRKGIILAGGSGTRLHPATLAISKQLLPVYDKPMIYYPLSTLMLAGIREILIISTPQDTPRFQQLLGDGSNWGLDLQYAVQPSPDGLAQAFLIGESFIGNDLSALVLGDNLYYGHDFHELLGSASQRQTGASVFAYHVLDPERYGVVEFDQGGKAISLEEKPLEPKSNYAVTGLYFYDQQVVDIARDLKPSPRGELEITDVNRAYLERGQLSVEIMGRGYAWLDTGTHDSLLEAGQFIATLENRQGLKVACPEEIAYRQKWIDAAQLEKLAAPLAKNGYGQYLKRLLTETVY
5FUH_3_k12
0
-4
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s99
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8JKU_1_k12
1
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137088
Q7S8A6
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5QHJ_1_k12
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146035915
Q52812
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C[C@H]1Nc2c(cccc2C(=O)NCC(F)(F)CN2CCCc3ccccc32)NC1=O
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6YIK_1_k12
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444205
P05024
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7WYT_3_k12
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88039
P9WIX7
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4XU5_2_k12
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7P7G_3_k12
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91826021
P01857
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4Y14_1_k12
1
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s568
P85108
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CCOC(=O)NC1=CC2=C(NC(c3ccccc3)[C@@H](C)N2)C(N)N1
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3N2G_1_k12
1
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12391
P02945
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCC
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5B6W_6_k12
0
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s608
Q8N4P3
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NC1=C2NCN([C@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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GSEAAQLLEAADFAARKHRQQRRKDPEGTPYINHPIGVARILTHEAGITDIVVLQAALLHDTVEKTDTTLDEVELHFGAQVRRLVEEVTDDKTLPKLERKRLQVEQAPHSSPGAKLVKLADKLYNLRDLNRCTPEGWSEHRVQEYFEWAAQVVKGLQGTNRQLEEALKHLFKQRGLTI
5VXA_1_k12
1
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s741
P27487
[C@@H1][Branch2][Ring1][O][C@@H1][Branch2][Ring1][C][CH0][Branch1][=C][NH0][CH2][C@][Branch1][C][FH0][Branch1][C][FH0][CH2][CH2][Ring1][#Branch1][=OH0][NH0][Branch1][C][H][H][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH3][C@H1][CH2][CH2][C@H1][Branch2][Ring1][Ring2][CH0][=CH1][NH0][C@H1][Branch1]...
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2QTB_3_k12
1
-10.1
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s178
Q6P9V9
[NH0][Branch1][C][H][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][Ring1][#C]
O=C(O)C1=CC=CN[C@H]1C(=O)O
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PVYEHLLPVNGAWRQDVTNWLSEDVPSFDFGGYVVGSDLKEANLYCKQDGMLCGVPFAQEVFNQCELQVEWLFKEGSFLEPSKNDSGKIVVAKITGPAKNILLAERTALNILSRSSGIATASHKIISLARSTGYKGTIAGTRKTTPGLRRLEKYSMLVGGCDTHRYDLSSMVMLKDNHIWATGSITNAVKNARAVCGFAVKIEVECLSEDEATEAIEAGADVIMLDNHFLLECSGGLNLCDDIDIYSTSSIHQGTPVIDFSLKLA
3C2O_1_k12
2
-5.4
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s63
P16932
[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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LNDDATFWRNARHHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGAMSAVLGHCHPEIVSVIGEYAGKLDHLFSEMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQ...
1Z3Z_2_k12
2
-5.7
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1567
P00720
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCAAINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK
7L3E_2_k12
0
-1.7
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167713134
Q9HTJ1
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7FS3_1_k12
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s252
Q60187
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][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][NH0][Branch1][C][H][CH2][R...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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APKAVLVGLPGSGKSTIGRRLAKALGVGLLDTDVAIEQRTGRSIADIFATDGEQEFRRIEEDVVRAALADHDGVLSLGGGAVTSPGVRAALAGHTVVYLEISAAEGVRRTGGNTVRPLLAGPDRAEKYRALMAKRAPLYRRVATMRVDTNRRNPGAVVRHILSRLQVPS
4BQS_1_k12
1
-8.4
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s872
P27472
[C@@H1][Branch2][Ring1][Ring1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][CH2][NH0][Branch1][C][H][H][Branch2][Ring1][=Branch1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH1][=CH1][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH1][=CH1][CH2][CH...
C=CCCCCCCCCCCCC=CCCC(=O)O[C@@H](COC(=O)CC=CCCCC=CCCCCCCC)CO[P@](=O)(O)OCCN
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3P7Z_1_k12
1
-7.7
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117629776
P50128
[NH0][Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][Branch2][CH0][=CH1][OH0][CH1][=CH1][Ring1][Branch1][CH1][=CH1][Ring1][O][Branch2][Ring1][Branch2][CH2][CH0][=CH0][Branch1][=N][OH0][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][S][C@@H1][CH2][...
O=C(O)CCCCCOc1ccccc1CN(C(=O)c1ccc(-c2ccoc2)cc1)C1CCCC1
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5U3V_4_k12
1
-10.3
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176
P07711
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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1NOF_1_k12
0
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s914
Q02127
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH0][Branch1][P][NH0][Branch1][C][CH3][CH2][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH1][Ring1][#Branch1][=CH1][CH1][=CH0][Ring2][Ring1][Ring2][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][H]
CCC(=O)Nc1ccc(N(C)CC2=CNCC=C2)cc1C(=O)O
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3KVL_1_k12
1
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444205
P16442
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1W8F_2_k12
0
-4.5
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1949
P48449
[CH0][Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][BrH0][CH1][=CH1][Ring1][#Branch1][=CH1][CH1][=CH0][Branch1][#C][OH0][CH2][CH2][CH2][CH2][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH1][=CH2][CH1][=CH0][Ring2][Ring1][O][FH0]
C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1
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CLRRRGGPYKTEPATDLGRWRLNCERGRQTWTYLQDERAGREQTGLEAYALGLDTKNYFKDLPKAHTAFEGALNGMTFYVGLQAEDGHWTGDYGGPLFLLPGLLITCHVARIPLPAGYREEIVRYLRSVQLPDGGWGLHIEDKSTVFGTALNYVSLRILGVGPDDPDLVRARNILHKKGGAVAIPSWGKFWLAVLNVYSWEGLNTLFPEMWLFPDWAPAHPSTLWCHCRQVYLPMSYCYAVRLSAAEDPLVQSLRQELYVEDFASIDWLAQRNNVAPDELYTPHSWLLRVVYALLNLYEHHHSAHLRQRAVQKLYEHIVA...
1W6J_2_k12
1
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s1072
Q9F663
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C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@H]1CC(CCCCCCCCCO[P@](=O)(O)OCC[N+](C)(C)C)=C2c1ccccc1
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7JYE_1_k12
1
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s161
P0AC15
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Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COC2C=C3C[C@H]4[C@H](C(=O)O)[C@H]4C3=CN2)c1
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DLPPQLSFGLYVAAFALGFPLNVLAIRGATAHARLRLTPSAVYALNLGCSDLLLTVSLPLKAVEALASGAWPLPASLCPVFAVAHFFPLYAGGGFLAALSAARYLGAAFPLGYQAFRRPCYSWGVCAAIWALVLCHLGLVFGLEAPGGWLDHSNTSLGINTPNGSPVCLEAWDPASAGPARFSLSLLLFFLPLAITAFCFVGCLRALARGSNIFEMLRIDEGEGYYTIGIGHLLTKSPLNAAKSELDKAIGRNTEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWD...
5TZY_2_k12
1
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174
Q5PU49
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7SR6_3_k12
0
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8117
P70210
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5XEM_5_k12
0
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s302
P49841
[CH1][Branch1][S][CH0][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][OH0][CH2][OH0][Ring1][=Branch1][OH0][CH1][Branch2][Ring1][C][SH0][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][C][FH0][=CH1][Ring1][=Branch2][NH0][Branch1][C][H][NH0][Ring2][Ring1][#Branch2][H]
COc1ccc(CSC2NNC(c3ccc4c(c3)OCO4)O2)cc1F
LdSaKdVkTdTwVdVfAwTaPfGlQaGdPdDrRdPtQdEiVwSiYwTdDpTwKdVwIdGdNdGdSpFqGhVtVkYiQwAiKaLtCpDpSpGrEaLiVwAiIkKgKkVdLdQdDpKvRvFdKdNqRpElLsQvIlMqRnKpLdDdHdCqNqIaVwRhLqRgYtFwFdYwSdSaGdEcEhViYiLiNiLtVtLtDhYdVfPdEaTwVqYvRvVvAlRqHvYqSlRvAvKvQhTaLdPdVlIvYlVlKlLlYqMlYlQsLvFlRlSvLlAlYqIcHvSlFqGqIkCaHqRqDaIqKdPrQrNqLwLgLaDrPvDvTqAsVrLt...
LSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFT...
3F7Z_1_k12
1
-8.8
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s684
P11609
[C@H1][Branch1][S][NH0][Branch1][N][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3][H][Branch2][Ring1][#C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][C@H1][OH0][C@H1][Branch1][Ri...
CCCCCCCCCNC(=O)CCC[C@@H](O)[C@@H](O)[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC
NdYwTwFkRkCkLkQkMkSkSkFdAaNaRlSpWdSiRfTiDwSiVwViWdLtGrDnLrQtTaHwRtWgSgNsDpSdAlTfIiSdFgTpKdPpWlSsQqGqKpLdSdNpQvQrWvEvKvLvQsHvMvFvQsVvYvRvVvSvFvTvRvDlIvQsEvLvVdKvMvMcSpPpKvEdDgYdPtIkEmIkQmLwSiAwGaCwEdMdYdPcAdSiEaSiFwLiHwVmAdFiQpGrKhYtVfVwRiFdWdGdTqSaWiQdTgVdPpGpAhPdSvWvLvDpLvPvIrKvVvLvNsAvDpQnGvTvSsAvTvVvQcMcLcLgNpDpTvCr...
NYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQGKLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPKEDYPIEIQLSAGCEMYPASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGTSATVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSVPGHRQLVCHVSGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEAGEEAGLACRVKHSSLGGQDIILYW
6C5M_2_k12
1
-7.5
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,1,1,0,0,1,1,0,1,0,0,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
s112
P29474
[NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH0][CH1][=CH1][CH0][Branch2][Ring1][#Branch1][CH0][=CH1][CH1][=CH0][Branch1][Branch1][OH0][CH2][CH2][CH3][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH1][Ring1][=C][=CH1][CH1][Ring2][Ring1][=N][Ring2][Ring1][Ring...
CCCOc1ccc(C2=CC3NC(N)=CC(C)=C3C=C2)cc1CN
KdFfPdRwVwKaNfWfEvVpGtSdIiTaYtDfTpLvSqAvQpAfQpQdDdGwPqCdTdPpRvRdCdLpGlSpLdVpFaPiAaPlEvQvLlLlSvQlAlRlDvFlIlNqQvYvYcSvSvIvKvRnShGpShQpAvHsEvQvRvLnQvEvVqEnAvEvVcAvAvTfGvTgYdQdLdRdEpSvEsLvVlFvGqAqKlQvAqWlRqNfAePfRlCdVlGqRnIlQcWsGvKfLeQaVeFaDeAqRqDvCdRaSdAqQvEvMvFvTvYvIvClNvHvIlKcYqAqTpNvRqGqNaLgRgSkAyIkTyVfFyPhQwRdCgPpGpRw...
KFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKA...
6POY_4_k12
1
-9.4
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0...
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185698
Q8K2I4
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OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
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6DDU_2_k12
2
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753
P17211
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5HS7_1_k12
0
-2.7
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445184
P01857
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5VH5_2_k12
0
-3
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284
P0DTD1
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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8F4S_1_k12
0
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753
P0AC41
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SGFYRQEVTKTAWEVRAVYRDLRPVGSGAYGAVCSAVDGRTGAKVAIKKLYRPFQSELFAKRAYRELRLLKHMRHENVIGLLDVFTPDETLDDFTDFYLVMPFMGTDLGKLMKHEKLGEDRIQFLVYQMLKGLRYIHAAGIIHRDLKPGNLAVNEDCELKILDFGLVTRWYRAPEVILNWMRYTQTVDIWSVGCIMAEMITGKTLFKGSDHLDQLKEIMKVTGTPPAEFVQRLQSDEAKNYMKGLPELEKKDFASILTNASPLAVNLLEKMLVLDAEQRVTAGEALAHPYFESLHDTEDEPQVQKYDDSFDDVDRTLDEW...
6UNA_1_k12
0
-2.5
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753
P00323
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KGTYCGAPILGPGSAPKLSTKTKFWRSSTAPLPPGTYEPAYLGGKDPRVKGGPSLQQVMRDQLKPFTEPRGKPPKPSVLEAAKKTIINVLEQTIDPPDKWSFAQACASLDKTTSSGHPHHMRKNDCWNGESFTGKLADQASKANLMFEEGKNMTPVYTGALKDELVKTDKIYGKIKKRLLWGSDLATMIRCARAFGGLMDELKTHCVTLPIRVGMNMNEDGPIIFERHSRYRYHYDADYSRWDSTQQRAVLAAALEIMVKFSSEPHLAQVVAEDLLSPSVVDVGDFTISINEGLPSGVPCTSQWNSIAHWLLTLCALSEV...
3H5Y_1_k12
0
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s716
P19571
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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8DKT_1_k12
1
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174
P21836
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4WI1_1_k12
0
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753
P04430
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6YU3_2_k12
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753
B4RNT1
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5JMX_1_k12
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s468
P80147
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Cc1cc2cc(N[C@H](NC(=O)C3=CNCC=C3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
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3K9X_2_k12
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177
Q7VEV3
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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3PKT_1_k12
0
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12374
A7LXT7
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][CH2][OH0][H]
OCCCCCCO
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3K2R_1_k12
0
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753
Q92506
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SQLQNRLRSALALVTGAGSGIGRAVSVRLAGEGATVAACDLDRAAAQETVRLLRGNHAAFQADVSEARAARCLLEQVQACFSRPPSVVVSCAGITQDEFLLHMSEDDWDKVIAVNLKGTFLVTQAAAQALVSNGCRGSIINISSIVGKVGNVGQTNYAASKAGVIGLTQTAARELGRHGIRCNSVLPGFIATPMTQKVPQKVVDKITEMIPMGHLGDPEDVADVVAFLASEDSGYITGTSVEVTGGLFMSQLQNRLRSALALVTGAGSGIGRAVSVRLAGEGATVAACDLDRAAAQETVRLLGNHAAFQADVSEARAARC...
4CQM_4_k12
0
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445395
Q4D3W2
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MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIE
3W1T_2_k12
1
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679
Q32ZE1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5R5O_1_k12
0
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176
P00734
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3JT3_2_k12
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64960
Q9HY79
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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753
Q8BMF8
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4XAV_1_k12
0
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90655273
Q6J4G7
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OS(O)(O)CCN1CCOCC1
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MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
5S5P_2_k12
0
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174
P20917
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRLALSLTADQMVSALLDAEPPILYSEYDPTRFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIG...
4TV1_4_k12
0
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64960
Q7Y5B1
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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1QM5_1_k12
2
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8189
Q8IL11
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
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ASEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNPGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSVAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLFRFFLETLFYEYMTDERFKSTDKNVMEYIKHLGVYINNADTYKEEVEKARVYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAPGSMIDLMKFDMSGCAA...
3KR5_1_k12
0
-3
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176
O85465
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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SVVEEHGQLSISNGELVNERGEQVQLKGMSSHGLQWYGQFVNYESMKWLRDDWGINVFRAAMYTSSGGYIDDPSVKEKVKEAVEAAIDLDIYVIIDWHILSDNDPNIYKEEAKDFFDEMSELYGDYPNVIYEIANEPNGSDVTWGNQIKPYAEEVIPIIRNNDPNNIIIVGTGTWSQDVHHAADNQLADPNVMYAFHFYAGTHGQNLRDQVDYALDQGAAIFVSEWGTSAATGDGGVFLDEAQVWIDFMDERNLSWANWSLTHKDESSAALMPGANPTGGWTEAELSPSGTFVREKIRES
1HF6_1_k12
0
-2.6
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20286
D0VWR1
[CH1][=Branch2][Ring2][=Branch2][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH2][CH2][CH0][=Branch2][Ring2][Branch1][=CH1][CH2][CH2][CH0][=Branch...
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(C)=C(C)C1=O
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5H2F_11_k12
1
-9.8
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46926551
P53355
[CH0][=Branch1][C][=OH0][Branch1][O][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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5NDC_1_k12
0
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4858
P58154
[CH1][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][#C][NH0][Branch1][O][CH0][=Branch1][C][=OH0][CH2][NH0][Branch1][C][CH3][CH3][H][CH1][=CH0][Ring1][=C][Ring2][Ring1][Branch1]
CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
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5EWK_1_k12
1
-8.5
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447043
P29736
[CH0][=Branch1][C][=OH0][C@H1][Branch1][C][CH3][C@@H1][Branch2][Ring1][Branch2][OH0][C@H1][CH2][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][N][C@H1][Branch1][C][CH3][C@@H1][Branch2][Ring1][Branch2][OH0][C@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Bran...
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
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GMPEDLDALLDLAARHGLDLDGGTLRTEEIGLDFRVAFARAHDGGDWVLRLPRRPDVLERAAVEGRLLAMLAPHLDVAVPDWRISTSELIAYPLLPGSPGLTVAADGEVSWHVDMASTVYARSLGSVVAQLHAVDAEAAAATGIEVRSPAQVRGAWRQDLARVGAEFEIAPALRERWEAWLADDGCWPGHSVLTHGELYPAHTLVEDERITAVLDWTTAAVGDPAKDLMFHQVSAPSAIFEVALQAYAEGGGRPWPGLARHCTEMFSAAPLGYGLYALATGEAAHREAAAAALNPP
5UXC_1_k12
2
-5.9
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176
P51765
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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PIPEVLKNYMDAQYYGEIGIGTPPQCFTVVFDTGSSNLWVPSIHCKLLDIACWIHHKYNSDKSSTYVKNGTSFDIHYGSGSLSGYLSQDTVSVPCQSGGVKVERQVFGEATKQPGITFIAAKFDGILGMAYPRISVNNVLPVFDNLMQQKLVDQNIFSFYLSRDPDAQPGGELMLGGTDSKYYKGSLSYLNVTRKAYWQVHLDQVEVASGLTLCKEGCEAIVDTGTSLMVGPVDEVRELQKAIGAVPLIQGEYMIPCEKVSTLPAITLKLGGKGYKLSPEDYTLKVSQAGKTLCLSGFMGMDIPPPSGPLWILGDVFIGR...
4OD9_1_k12
0
-3
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s188
P61615
[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][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
MdTdTdDvDvLlAvFvDcElRqHpInWdHdPdYpTaSdMnTvSdPgLfPdVdYfPaVfVdSdAfEdGaCqEwLtIaLgSpDvGrRfRiLaVgDeGqMqSlSvWpWqAaAqIqHrGgYpNpHdPvQlLlNvAvAlMlKvSvQlIvDvAvMpSqHaVdMwFpGvEpIdTdHdAdPlAlIvEvLlClRvKlLvVcAvMvTaPdQpPqLwErCdVkFfLkAdDfSaGqSlVvAlVvEvVlAvMlKlMlAlLvQlYlWcDlAlKvGvEaAaRaDnRaFeLeTeFeRaNlGaYaHrGdDdTdFqGqArMlSlVrCyDhPcDvNlSd...
MTTDDLAFDERHIWHPYTSMTSPLPVYPVVSAEGCELILSDGRRLVDGMSSWWAAIHGYNHPQLNAAMKSQIDAMSHVMFGEITHAPAIELCRKLVAMTPQPLECVFLADSGSVAVEVAMKMALQYWDAKGEARDRFLTFRNGYHGDTFGAMSVCDPDNSMHSLWKGYLPENLFAPAPQSRMDGEWDERDMVGFARLMAAHRHEIAAVIIEPIVQGAGGMRMYHPEWLKRIRKICDREGILLIADEIATGFGRTGKLFACEHAEIAPDILCLGKALTGGTMTLSATLTTREVAETISDGEAGCFMHGPTFMGNPLACAAA...
1DTY_1_k12
2
-6
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s833
P0ABQ6
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1RA2_2_k12
1
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137350010
P30656
[C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@][Ring1][#Branch2][Branch1][Ring1][CH1][=OH0][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][C][CH3][CH3]
CC(C)[C@H](O)[C@@]1(C=O)NC(=O)[C@H](C)[C@@H]1O
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3DY3_1_k12
2
-5.6
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s304
Q99046
[OH0][=CH0][Branch2][Ring1][C][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][NH0][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][CH0][=CH1][CH0][=CH0][Branch1][N][NH0][Branch1][C][H][NH0][Branch1][C][H][SH0][Ring1][#Branch1][CH1][=CH1][Ring1][O]
O=C(NCC(=O)N1CCCCC1)Nc1ccc2c(c1)SNN2
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
7AQE_2_k12
1
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447053
Q6DN04
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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2H26_2_k12
0
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s657
P43405
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4HO5_1_k12
1
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8AT8_2_k12
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2W8X_3_k12
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P9WN21
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3BCW_1_k12
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155177768
P32361
[CH0][=CH0][Branch2][Ring1][Ring2][NH0][Branch1][C][H][CH1][Branch1][=Branch2][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][NH0][Ring1][#Branch2][H][CH0][=CH0][Branch1][#C][CH0][=CH1][CH0][Branch1][C][FH0][=CH1][CH1][=CH0][Ring2][Ring1][Ring2][Ring1][#Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][=CH1][Ring1]...
CC(C)(C)C1Nc2c(c3cc[nH]c(=O)c3c3cc(F)ccc23)N1
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NFEQSLKNLVVSEKILGYGSSGTVVFQGSFQGRPVAVKRMLIDFCDIALMEIKLLTESDDHPNVIRYYCSETTDRFLYIALELCNLNLQDLVESYNPISLLRQIASGVAHLHSLKIIHRDLKPQNILVSTSSRFTADQQTGAENLRILISDFGLCKKLDSGQSSFRTTSGWRAPELLEESNNLQTKRRLTRSIDIFSMGCVFYYILSKGKHPFGDKYSRESNIIRGIFSLDEMKCLHDRSLIAEATDLISQMIDHDPLKRPTAMKVLRHPLFWPKSKKLEFLLKVSDRLEIENRDPPSALLMKFDAGSDFVIPSGDWTVK...
3LJ2_1_k12
1
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s560
P50199
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=C...
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5U9P_3_k12
1
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174
P0ABQ6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5IJJ_1_k12
0
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118439641
P33334
[ClH0][CH0][=CH1][CH0][=CH0][Branch2][Branch1][=Branch1][C@@][Branch2][Ring2][=Branch2][C@@H1][Branch1][N][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1][C@@H1][NH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][C@@H1][Ring1][#Branch2][NH0][Ring2][Ring1][Ring2][CH2][C@H1][CH2][CH...
O=C(O)CN1CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
QdIdPdApScEqQqEqTwLkVkRaPfKaPvLlLlLqKvLqLlKvSvVqGdAdQdKdDgTiYdTgMnKvEsVsLvFvYsLvGvQvYsIcMvTvKvRvLqYfDdEcKvQpQqHrIkVgYaCdSlNvDhLvLvGcDvLlFqGvVhPrSmFdShVpKvEpHvRvKsIvYvTvMsIrYpRvNrLiVdVtVdNd
QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVN
5LAW_1_k12
1
-9.7
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1057
Q5NII7
[CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][N]
Oc1cccc(O)c1O
EdGpRpEdDdPpQlLqLwVfRaVaRpGqGgQiLeRgGwIdRwLdKaAdPlGvGgPiVkStAkFfLaGfIaPaFqAfEdPqPcVaGqSlRnRqFlMhPaPtEhPgKdRhPhWdSyGdVyLhDyArTyTdFhQdNaVaCeYdQaYdVaDdTdLlYpPpGpFdEpGqTrEvMlWfNgPgNpRhEhLySdEsDrCfLwYgLkNmVkWmTfPgYvPsRfPdApSaPaTaPaVeLeIeWeIeYeGdGdGlFqYgSgGgAgAcSpLrDvVlYnDdGqRhFvLlArQhVpEvGrAyViLyVmSyMtNhYfRhVgGfTcFrGqFaLqAa...
EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQ...
1N5M_4_k12
2
-5.1
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19826721
P00698
[CH1][=CH1][CH0][Branch1][=N][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring2][Ring1][C]
O=C(O)c1ccccc1NC1CCCCC1
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NTSENRAQVAARQHNRKIVEQYMHTRGEARLKRHLLFTEDGVGGLWTTDSGQPIAIRGREKLGEHAVWSLQCFPDWVWTDIQIFETQDPNWFWVECRGEGAIVFPGYPRGQYRNHFLHSFRFENGLIKEQREFMNPCEQFRSLGIEVPEVRRDGLPSENTSENRAQVAARQHNRKIVEQYMHTRGEARLKRHLLFTEDGVGGLWTTDSGQPIAIRGREKLGEHAVWSLQCFPDWVWTDIQIFETQDPNWFWVECRGEGAIVFPGYPRGQYRNHFLHSFRFENGLIKEQREFMNPCEQFRSLGIEVPEVRRDGLPS
3B4P_1_k12
1
-9.3
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444205
P03462
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2RFU_1_k12
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6503
Q96FI4
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NC(CO)(CO)CO
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1TDH_1_k12
0
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439709
P00437
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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8DCA_2_k12
0
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2093
P02945
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CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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1UCQ_5_k12
1
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