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
5281
P16009
[CH2][Branch1][=N][CH2][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCCC(=O)O
SdGpDdEdTdKdTdVdEpGdNdGdTdIdLdVdKpGdNdVdTdIdIdVdEpGdNdAdDdIdTdVdKpGdDdAdTdTdLdVdEpGdNdQdTdNdTdVdNpGpNdLdSdWdKdVdApGdTdVdDdWdDdVdGpGdDdWdTdEdKdMdApSdMdSdSdIdSdSpGdQdYdTdIdDdGdSpRdIdDdIdGdSdGpDdEdTdKdTdVdEpGdNdGdTdIdLdVdKpGdNdVdTdIdIdVdEpGdNdAdDdIdTdVdKpGdDdAdTdTdLdVdEpGdNdQdTdNdTdVdNpGdNdLdSdWdKdVdApGdTdVdDdWdDdVdGpGdDd...
SGDETKTVEGNGTILVKGNVTIIVEGNADITVKGDATTLVEGNQTNTVNGNLSWKVAGTVDWDVGGDWTEKMASMSSISSGQYTIDGSRIDIGSGDETKTVEGNGTILVKGNVTIIVEGNADITVKGDATTLVEGNQTNTVNGNLSWKVAGTVDWDVGGDWTEKMASMSSISSGQYTIDGSRIDIGSGDETKTVEGNGTILVKGNVTIIVEGNADITVKGDATTLVEGNQTNTVNGNLSWKVAGTVDWDVGGDWTEKMASMSSISSGQYTIDGSRIDIG
4OSD_2_k12
0
-4.8
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174
P24941
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
3R28_2_k12
0
-2.4
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52937449
P84751
[C@H1][Branch1][Ring1][OH0][H][CH2][CH2][C@][Branch1][=N][CH0][=Branch1][C][=CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][C@H1][Ring1][#C][CH2][CH0][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][=CH0][Ring2][Ring1][Ring1][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
C=C(c1ccccc1)[C@@]12CC[C@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
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SIPHLILELLKCEPDEPQVQAKIMAYLQQEQANRSKHEKLSTFGLMCKMADQTLFSIVEWARSSIFFRELKVDDQMKLLQNCWSELLILDHIYRQVVHGKEGSIFLVTGQQVDYSIIASQAGATLNNLMSHAQELVAKLRSLQFDQREFVCLKFLVLFSLDVKNLENFQLVEGVQEQVNAALLDYTMCNYPQQTEKFGQLLLRLPEIRAISMQAEEYLYYKHLNGDVNLLIEML
5L11_1_k12
1
-9
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64960
P24941
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6R31_1_k12
0
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s749
P18858
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6P09_2_k12
1
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24139
Q46845
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CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
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1ZI3_2_k12
0
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s855
P11653
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5REQ_1_k12
1
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s76
F2R776
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6BRD_2_k12
1
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3OU2_1_k12
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8G20_1_k12
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8AB3_2_k12
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259994
P28304
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
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3WIC_2_k12
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s773
O58308
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4BB5_2_k12
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s711
P9WFQ9
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COC1=CC2=C(Oc3ccc(NC(=O)NC4CC(C)ON4)c(Cl)c3)C=CNC2C=C1OC
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8BEM_1_k12
1
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31275
P39900
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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1O0R_1_k12
0
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444205
P28067
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4I0P_1_k12
0
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174
P0A4T3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PXU_2_k12
0
-2
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s171
P84751
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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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4FGZ_2_k12
1
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s412
P58154
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4DBM_2_k12
1
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119
Q8IU60
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][NH0][Branch1][C][H][H]
NCCCC(=O)O
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4ATQ_1_k12
0
-4.5
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174
P0DTC2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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EVQLVESGGSVVQPGRALRLSCAASGITFSSFGMYWVRQAPGKGLEWLGVIAYDGSNTYYADSVKGRFTISRDNSKNTLYLQMNSLRIEDTAVYYCAKDYYPLLSYYYGLDVWGQGTTVTVSSASTKGPSVFPLAPSSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSQVRLVQSGAEVKKSGESLKISCKGSGYSFTSYWIGWVRQMPGKGLEWMGIIYPGDSDTRYSPSFQGQVTISADKSISTVYLQWSSLKASDTAMYYCARQ...
8S6M_1_k12
0
-2.8
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753
T2KMF4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KKTIVWFRRDLRIEDNPALAAAAHEGSVFPVFIWCPEEEGQFYPGRASRWWMKQSLAHLSQSLKALGSDLTLIKTHNTISAILDCIRVTGATKVVFNHLYDPVSLVRDHTVKEKLVERGISVQSYNGDLLYEPWEIYCEKGKPFTSFNSYWKKCLDMSIESVMLPPPWRLMPITAAAESIEELGLENEAEKPSNALLTRAWSPGWSNADKLLNEFIEKQLIDYAKNSKKVVGNSTSLLSPYLHFGEISVRHVFQCARMKQIIWARDKNSEGEESADLFLRGIGLREYSRYICFNFPFTSHLRFFPWDADVDKFKAWRQGR...
6X24_1_k12
0
-3.5
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439888
P14780
[CH3][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)[C@H](C)O
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4XCT_2_k12
0
-2.7
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753
P0DTC1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdPlDlEeIfTeTaAaWdPqVfNaVcGpPqLlNlPlHaLdYdTpPpNhQaMlFqAvQvSpMqVfYwEfPfLqVwKaYaQdAlDvGlSdVtIaPgWdLqAfKnSdWkTdHaSdEpDqGqKfTkWiTkFtTfLgRdDfDqVfKdFwSlNvGrEhPgFdDfAqEqAqAlAqElNlFlRvAqVnLlDvNvRlQvRnHvAqWlLfEcLvAsNvQfIwVpDhVwKdAdLpSdKrTgEmLiQmItTgLtKpSgAnYqYvPcFvLrQqEvLsAnLgPsRdPdFrRtFgIaAgPqSvQqFaKdNvHsEhTpMvNvGhItKhAaPnIiGh...
APDEITTAWPVNVGPLNPHLYTPNQMFAQSMVYEPLVKYQADGSVIPWLAKSWTHSEDGKTWTFTLRDDVKFSNGEPFDAEAAAENFRAVLDNRQRHAWLELANQIVDVKALSKTELQITLKSAYYPFLQELALPRPFRFIAPSQFKNHETMNGIKAPIGTGPWILQESKLNQYDVFVRNENYWGEKPAIKKITFNVIPDPTTRAVAFETGDIDLLYGNEGLLPLDTFARFSQNPAYHTQLSQPIETVMLALNTAKAPTNELAVREALNYAVNKKSLIDNALYGTQQVADTLFAPSVPYANLGLKPSQYDPQKAKALLEK...
5ON0_2_k12
0
-3.1
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s98
P22256
[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
NdSaNlKvEvLvMvQvRvRcSvQvApIpPdRvGlVpGdQdIlHdPsIfFaAwDdRdAfEwNfCqRwVtWaDtVpEvGgRdEiYfLgDeFqAcGlGvQpAlVqLaNqTqGgHdLpHdPvKlVlVvAvAlVlEvAvQvLvKvKpLdSfHaTdCfFcQlVvLpAnYdEvPlYlLvEvLvCqEvIvMvNqQvKqVaPdGdDpFaAgKkKtTkLfLkVfTfTdGqSlEvAaVvEvNvAvVqKvIlAlRcAlAlTlKvRaShGaTeIeAaFeSaGlAaYqHrGdRqTdHlYvTrLcAlLnThGnKaVcNpPpYsSpApGpMpGpLd...
NSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGQAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLL...
1SZS_3_k12
2
-5.4
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s722
P11926
[CH1][NH0][Branch1][C][H][C@@H1][NH0][Branch1][Branch1][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH1][=CH0][Ring1][Branch2][CH0][=CH1][CH0][=Branch1][=Branch1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][NH0][Ring2][Ring1][N][H]
CN1CCNC(=O)c2cccc(c2)C2=CNN3C=CC(NCC1)N[C@@H]23
KdGdPaVaPaFpScHvCvLqPpTpEvKfLlQlRaCwEaKwIdGdEaGdVlFqGaEtVkFtQwTgIdAdDpHnTaPiVkAiIkKgIkIgAwIeEdGdPdDdLrVwNlGnShHdQgKhThFpEvElIcLvPlEvIvIvIvSqKvEvLlSqLcLlScGpEdVaCqNqRhTdEpGqFaIwGhLwNdSdVkHgCkVhQfGaSqYdPdPpLsLvLlKvAnWvDvHvYcNcSvTpKvGnSdAsNtDdRsPrDrFpFdKhDrDgQiLiFmImVmLtEmFiEhFdGqGaIaDfLpEvQvMcRqTeKpLaSaSeLcAvTqAvKlSlIqLl...
KGPVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGPDLVNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGSYPPLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQMRTKLSSLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYTLNGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQFDIYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQIKRKIQEFHRTMLNFSSATD...
6Z5D_4_k12
1
-12
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7BLJ_5_k12
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753
P89449
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5T7S_3_k12
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14080393
P07900
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1BU5_1_k12
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174
P46922
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6RRN_2_k12
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176
P0DOX5
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5QGJ_3_k12
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s63
Q08345
[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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SDPTHLISKRAAGRTSVSDKPPANFKPHEKPLALSYGMPNHGFFPIDSIDVNLVDYPFQKITPQSTVHISRHTTDPKLIDLARGLQYAAVEGHAPLLQFARDFIIRTHKPNYDDWNVFITTGASDGLNKAADVFLDDGDVILVEEFTFSPFLRFSDNAGAKAVPVKINFDNDSDGIDLTQFVDLLENWEKHYPNLPKPKALYTIATGQNPTGFTQSLEFRKKIYDLAVKYDFAIIEDDPYGYLTLPKYEKPNLEIDDYLKNHLTPSYLELDTTGRVLRVETFSKLFAPGLRLGFIVGHKEVIDAVKNYSDVVNRGASGLT...
6HNV_1_k12
2
-6.2
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s973
P61589
[CH3][CH1][NH0][Branch1][C][H][CH1][=CH1][NH0][Ring1][=Branch1][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH1][Ring1][#Branch1]
CC1NC=CN1C1=CNCC=C1
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AIRKKLVIVGDGACGKTCLLIVFSKDQFPEVYVPTVFENYVADIEVDGKQVELALWDTAGQEDYDRLRPLSYPDTDVILMCFSIDSPDSLENIPEKWTPEVKHFCPNVPIILVGNKKDLRNDEHTRRELAKMKQEPVKPEEGRDMANRIGAFGYMECSAKTKDGVREVFEMATRAALQ
7G8K_2_k12
0
-4
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91668531
O60885
[NH0][Branch1][=C][CH2][CH2][CH2][CH2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][CH0][=CH0][Branch1][=N][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][Ring1][Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring2][Ring1][Branch2][Ring1][=Branch1]
CC(=O)NCCCCn1c2c(c3ccccc31)C(=O)NCC2
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4QB3_1_k12
1
-7.9
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174
P02879
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6URX_1_k12
0
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64960
Q81ST7
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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7FGA_2_k12
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444205
P0ADF8
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1N5M_3_k12
0
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445184
P24627
[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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2DWJ_6_k12
0
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174
Q5REY6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MGPCDIYEAGDTPCVAAHSTTRALYSSFSGALYQLQRGSDDTTTTISPLTAGGIADASAQDTFCANTTCLITIIYDQSGNGNHLTQAPPGGFDGPDTDGYDNLASAIGAPVTLNGQKAYGVFMSPGTGYRNNEATGTATGDEAEGMYAVLDGTHYNDACCFDYGNAETSSTDTGAGHMEAIYLGNSTTWGYGAGDGPWIMVDMQNNLFSGADEGYNSGDPSISYRFVTAAVKGGADKWAIRGANAASGSLSTYYSGARPDYSGYNPMSKEGAIILGIGGDNSNGAQGTFYEGVMTSGYPSDDTENSVQENIVAAKYVVGS...
6SXR_2_k12
0
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753
P22297
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDV...
7ZX2_2_k12
0
-3
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753
P94678
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdLpKvLlQvTlLlQvAlLlIvCvIcEqEvVqGvSaLsRvAvAsAcQvLvLvHvLhSdQsPvAvLsSvAvAvIqQvQvLvEcDvEvLvKvAhPhLqLwVdRqTdKpRrGhViShLgTdSpFvGvQvAvFvMnKvHvAsRvLvIvVnTvEvSvRvRvAvQvEvEvIcGcQvLvRvGcRvWvElGqHeIaTaFeAaAeSaPdAlIlAvLqAfAlLpPvLqAlLvAvSvFlAcRvEvFvPvDrVhTyVyNdVyRdDhGdMeYpPpAvVcSvPvQvLlRvDvGvTvLhDaFkAyLwTyAfAdHdKpHvDpIdDdTpDqLkEdAk...
MLKLQTLQALICIEEVGSLRAAAQLLHLSQPALSAAIQQLEDELKAPLLVRTKRGVSLTSFGQAFMKHARLIVTESRRAQEEIGQLRGRWEGHITFAASPAIALAALPLALASFAREFPDVTVNVRDGMYPAVSPQLRDGTLDFALTAAHKHDIDTDLEAQPLYVSDVVIVGQRQHPMANATRLAELQECRWAFSSAPRGPGAIIRNAFARYGLPEPKLGLVCESFLALPGVVAHSDLLTTMPRTLYERNAFKDQLCSIPLQDALPNPTIYVLRRHDLPVTPAAAGLIRWIQHHAL
3FXQ_2_k12
0
-2.8
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753
Q8NB78
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
QdTaVaReIeGeTeDaTaTqYqApPqFqSwShKaDdApKvGgEdFiIhGhFlDlIvDvLlGvNvElMlCcKvRqMlQvVhKhCyTdWyVdAySdDfFpDqAcLrIlPvScLqKvAvKvKvIgDfAkIyIrSySqLaAfIaTaDpKvRvQvQvEfIwAdFfSaDpKfLpYfAaAwDfSkRfLkIkAfAfKpGpSdPqIaQaPpTaLqEvSrLqKaGvKfHeVeGeVeLeQpGnSaTlQvEcAvYvAcNvDvNhWhRvTvKsGhVgDnVyVdAyYdArNhQvDvLvIvYlSvDcLrTlAvGvRvLgDgAmAyLmQdDtEpVl...
QTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISSLAITDKRQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD
6MLN_2_k12
0
-3
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448009
Q67EQ0
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Branch1][CH2][CH2][OH0][H][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
NC(CCO)(CCO)CCO
RdMvKvIvEpDvLvEvEvLcSvKcYvHvIvNvEpLcRvIpKvLvLvGvRdRdMvKvIcEvDvLvEvEvLcSvKvYvHvIvNvEvLvRvIvKvLcLvGvRd
RMKIEDLEELSKYHINELRIKLLGRRMKIEDLEELSKYHINELRIKLLGR
3HEZ_3_k12
0
-3.1
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4369116
P29476
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH2][C@H1][Branch1][N][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][H][NH0][Ring1][=C][H]
C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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5FVS_3_k12
1
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s492
P43951
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O=P(O)(O)OC[C@H]1O[C@H](O)[C@H]2O[C@@]2(O)[C@H]1O
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4R73_3_k12
1
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657028
P09489
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O=c1[nH]c(=O)c2c([nH]1)n(C[C@H](O)[C@@H](O)[C@H](O)CO)c(=O)n2CCCCOP(=O)(O)O
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ASGVRLAIVASSWHGKICDALLDGARKVAAGCGLDDPTVVRVLGAIEIPVVAQELARNHDAVVALGVVIRGQTPHFDYVCDAVTQGLTRVSLDSSTPIANGVLTTNTEEQALDRAGLPTSAEDKGAQATVAALATALTLRELRAHSASGVRLAIVASSWHGKICDALLDGARKVAAGCGLDDPTVVRVLGAIEIPVVAQELARNHDAVVALGVVIRGQTPHFDYVCDAVTQGLTRVSLDSSTPIANGVLTTNTEEQALDRAGLPTSAEDKGAQATVAALATALTLRELRAHS
1W29_2_k12
1
-9.2
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444205
Q9Y253
[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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5FWU_1_k12
0
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174
P0DTU3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7ZT8_3_k12
0
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s617
Q27797
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CCCc1cc(F)ccc1[C@H](O)C1NC=CN1
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5NDD_1_k12
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s378
Q5SH23
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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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MRIGITYTVLRREEMAIKERAGEFGEVVMLHEDDLLFPGNYDLDVVIIRNVSHFKALYTARLFESEGIPTVNSSRLIFEAGDKLFATLRLAGKVPVPEWKAALSEGGALRVPDSLGYPLVSKPVFGSWGRLLAKVNDRDSLEAVLEHRKWMKNPLYGIHYFQEFVEKPGRDIRSYVIGGEFVGAIYRYSNHWITNTARGGKAEPCSDPEVEELSVKAWEAFGEGALAIDIFESEKGLLVNEVNPNMEFKNAARVTGADMAGKLVEYAVEVAKT
5K2M_1_k12
1
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753
Q9R381
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4Q77_1_k12
0
-2.6
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753
Q5Y4Q8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EALSKLREDFRMQNKSVFILGASGETGRVLLKEILEQGLFSKVTLIGRRKLTFDEEAYKNVNQEVVDFEKLDDYASAFQGHDVGFCCLGTTRGKAGAEGFVRVDRDYVLKSAELAKAGGCKHFNLLSSKGADKSSNFLYLQVKGEVEAKVEELKFDRYSVFRPGVLLCDRQESRPGEWLVRKFFGSLPDSWASGHSVPVVTVVRAMLNNVVRPRDKQMELLENKAIHDLGKA
2BKA_1_k12
0
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117587709
Q9PPB4
[CH2][Branch2][Ring1][#Branch2][C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH2][C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch2][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H]
NCCCC[C@@](N)(CC[C@](N)(CCCCN)C(=O)O)C(=O)O
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5F1V_3_k12
2
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62551
Q8CHT0
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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4LH1_1_k12
0
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s299
Q13237
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1LRK_3_k12
1
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8117
P20171
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8CNN_1_k12
0
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444205
P01857
[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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3SGJ_2_k12
0
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s751
P0C0Y9
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2WX5_7_k12
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2WJ4_1_k12
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P39075
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2OKF_2_k12
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s741
O69315
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MKYAGILAGGIVPLPKQFLDLDNKPILIHTLEKFILINDFEKIIIATPQQWMTHTKDTLRKFKISDERIEVIQGGSDRNDTIMNIVKHIESTNGINDDDVIVTHDAVRPFLTHRIIKENIQAALEYGAVDTVIDAIDTIVTSKDNQTIDAIPVRNEMYQGQTPQSFNINLLKESYAQLSDEQKSILSDACKIIVETNKPVRLVKGELYNIKVTTPYDLKVANAIIRGGIAMKYAGILAGGIGSRMGNVPLPKQFLDLDNKPILIHTLEKFILINDFEKIIIATPQQWMTHTKDTLRKFKISDERIEVIQGGSDRNDTIMN...
6XHT_2_k12
1
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s998
Q08638
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Cc1c(CC2=CNC(C)NC2N)csc1CO
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FNVRLLTEIAFMAALAFIISLIPNTVYGWIIVEIACIPILLLSLRRGLTAGLVGGLIWGILSMITGHAYILSLSQAFLEYLVAPVSLGIAGLFRQKTAPLKLAPVLLGTFVAVLLKYFFHFIAGIIFWSQYAWKGWGAVAYSLAVNGISGILTAIAAFVILIIFVKKFPKLFIHSNY
4POP_6_k12
1
-8.7
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444205
O11283
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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PGATLCLGHHAVPNGTLVKTITDDQIEVTNATELVQSSSTGKICNNPHRILDGIDCTLIDALLGDPHCDVFQNETWDLFVERSKAFSNCYPYDVPDYASLRSLVASSGTLEFITEGFTWTGVTQNGGSNACKRGPGSGFFSRLNWLTKSGSTYPVLNVTMPNNDNFDKLYIWGVHHPSTNQEQTSLYVQASGRVTVSTRRSQQTIIPNIGSRPWVRGLSSRISIYWTIVKPGDVLVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQNTLKLATGMRNVPE
6NHQ_2_k12
0
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s81
Q07817
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1AKB_1_k12
1
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753
P11940
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3KUS_1_k12
0
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444205
O06972
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2I60_1_k12
2
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753
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9FOW_4_k12
0
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753
P28845
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4R72_1_k12
0
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s560
P15121
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2J8T_1_k12
1
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23530470
P0AD64
[S@@][Branch1][Ring1][OH0][H][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][H][H][Branch1][Ring1][OH0][H][OH0][H]
NCCS(O)(O)O
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4FCF_2_k12
0
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s147
A0A0E4AFG7
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NC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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4JKU_2_k12
1
-8.4
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174
P0DTC2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6D8I_1_k12
0
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6503
Q38PU7
[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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5R4M_3_k12
0
-2.4
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657068
P07339
[NH0][Branch1][C][CH3][Branch1][N][C@H1][CH2][CH2][CH0][Branch1][C][CH3][=CH1][CH2][Ring1][#Branch1][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3]
CC(C)=CCCN(C)[C@@H]1CC=C(C)CC1
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1YYU_2_k12
2
-6.1
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753
O54161
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
4MG8_3_k12
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s501
570818
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O[C@H]1C[C@H](O)[C@@H](COP(O)O)O1
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5CL8_2_k12
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174
P36871
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7PRQ_2_k12
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s226
P0DTC1
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5SQE_1_k12
1
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5288834
Q9I738
[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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DDLFEELEEQLLIADVGVETTRKIITNLTEGASRKQLRDAEALYGLLKEEMGE
6FPK_1_k12
0
-2.8
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s418
P00918
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CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]([C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](O)CC(=O)O)C(F)(F)F)C(F)(F)F)C(C)C)C(C)C
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1XE6_1_k12
1
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753
P29422
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3I2C_1_k12
0
-2.3
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s690
P0C6U8
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CC(=O)Nc1ccc(C2=C(CCC3CC3)C(N)NC(N)N2)cc1
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8CQA_2_k12
1
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444205
P62695
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2V3R_2_k12
0
-3.8
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s596
Q9Y233
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8D0I_1_k12
1
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s40
P26664
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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5LL3_1_k12
2
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98715666
O26232
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O=c1cc(O)n([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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DVMDVMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRFGCRIIADFKVADIPETNEAICRATFKAGADAIIVHGFPGADSVRACLNVAEEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPSTRPERLSRLREIIGQDSFLISPGVGAQGGDPGETLRFADAIIVGRSIYLADNPAAAAAGIIESIKDLLMDVMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRFGCRIIADFKVADIPETNEAICRATFKAGADAIIVHGFPGADSVRA...
3RLU_2_k12
1
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s656
P53610
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CN1CC(c2ccc3c(c2)=C(C[NH3+])NNC=3O)=CN1
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7S1Q_1_k12
1
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753
P84751
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5WWD_1_k12
0
-2.8
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446996
P31224
[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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APQTITELCSEYRNTQIYTINDKILSYTESMAGKREMVIITFKSGETFQVEVPGSQHIDSQKKAIERMKDTLRITYLTETKIDKLCVWNNKTPNSIAAISMKNAPQTITELCSEYRNTQIYTINDKILSYTESMAGKREMVIITFKSGETFQVEVPGSQHIDSQKKAIERMKDTLRITYLTETKIDKLCVWNNKTPNSIAAISMKN
2XRS_1_k12
2
-5
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