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
174
P43235
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
HdKfGaTeLeYeVeVeAeTqPaLpGpNdLrDvDpMdTdFpRvArVvNvTlLvRlNqAaGqAaIeAeCeEqDdTvRvRvTvSvIvLsLcKvHvFvGpInEpGdKhRhLyVhSyYqHdSpFvNcElEvRvAsVlRvQvVqIrEvLrLrErEvGhSgDyVyAyLyVyTfDdAhGdTpPpAgIdSdDpPsGsYvTvMsAvSvAsAcHvAvAvGvLhPhVyVhPyVdPdGd
HKGTLYVVATPLGNLDDMTFRAVNTLRNAGAIACEDTRRTSILLKHFGIEGKRLVSYHSFNEERAVRQVIELLEEGSDVALVTDAGTPAISDPGYTMASAAHAAGLPVVPVPG
3HH1_1_k12
0
-2.4
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s600
P06276
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][CH0][Ring1][O][=OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][Branch2][CH2][OH0][CH2][CH2][OH0][H]
NC1NC(=O)C2=C(N1)N(COCCO)CN2
DdPlDlEvLqAlRlRqAqAlQvVvIvAcDvRqTlGvInGqEaHfDaVeAeVeVeLaGaSqGaWqLlPlAqVvAvAlLqGaSdPfTsTdVkLdPwQqAvEpLgPgGlFeVdPdPdTvAdAdGdHgAgGwEiLwLtSfVhPdIfGaApHgRgVyLtVyLhArGyRfIdHfAcYlEvGvHdDqLvRsYsVrVqHsPvVlRsAnAnRvAsArGnAhQqIeMyVeLyTeNeAaAwGaGfLaRdApDpLdQdVaGqQaPkVaLkIeSqDaHeLaNeLaTaApRdSaPsLdVdGpGdEqFdVfDdLcTpDcAlYaSpPpRvLlRvEv...
DPDELARRAAQVIADRTGIGEHDVAVVLGSGWLPAVAALGSPTTVLPQAELPGFVPPTAAGHAGELLSVPIGAHRVLVLAGRIHAYEGHDLRYVVHPVRAARAAGAQIMVLTNAAGGLRADLQVGQPVLISDHLNLTARSPLVGGEFVDLTDAYSPRLRELARQSDPQLAEGVYAGLPGPHYETPAEIRMLQTLGADLVGMSTVHETIAARAAGAEVLGVSLVTNLAAGITGEPLSHAEVLAAGAASATRMGALLADVIARFDPDELARRAAQVIADRTGIGEHDVAVVLGSGWLPAVAALGSPTTVLPQAELPGFVPPT...
3IX2_1_k12
1
-7.6
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s611
Q9HD34
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][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][Branch1][NH0][CH2][CH0][Branch1][O][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][H][=C...
NC1=C2NCN([C@@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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1W8D_1_k12
1
-9.5
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1268291
P42336
[CH0][=Branch1][C][=OH0][Branch1][S][NH0][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][CH2][Ring1][=Branch2][OH0][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3]
CC(C)(C)OC(=O)N1CCC(N)CC1
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5SWP_1_k12
2
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s940
Q8PDX2
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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2OID_1_k12
1
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s2
P9WGR1
[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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4OXN_4_k12
0
-3.7
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679
P25792
[OH0][=S@@][Branch1][C][CH3][CH3]
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7H44_1_k12
0
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9584
P00953
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Branch1][C][FH0][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
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1LGW_2_k12
2
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284
Q9PIK2
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3MXT_1_k12
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446996
P03459
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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4BSI_2_k12
0
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753
Q07523
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4R3J_1_k12
0
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174
Q8BHN3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6WAX_1_k12
0
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s688
Q5R1W2
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1HTB_1_k12
1
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753
P11838
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6MBV_2_k12
0
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753
P0DOX7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4LCW_2_k12
0
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s21
P02945
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O=C(N[C@H](CO)[C@@H](O)c1ccc(NO)cc1)C(Cl)Cl
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8FDL_2_k12
0
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753
P9WPA7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2ZSF_2_k12
0
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5288834
Q02219
[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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3WNI_1_k12
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s1037
Q9H2K2
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7JIB_1_k12
1
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76003244
P22303
[OH0][Branch1][Branch1][CH1][=CH1][OH0][H][CH2][CH2][OH0][H]
OC=COCCO
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4J0H_1_k12
0
-3.1
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222786
P51857
[CH2][CH2][CH0][=Branch1][C][=OH0][CH1][=CH0][CH2][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][O][Ring1][=Branch1][CH3][CH0][=Branch1][C][=OH0][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][#Branch2][CH2][CH2][C@][Ring1][=Branch1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][CH2][OH0][H]
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
DdLaSdAlAqShHaRwIdPdLfSvDvGgNdStIhPrIlIeGeLaGeTdYqSdEpPpKvSpTdPdKpGlAlCrAlTvSlVlKlVlAlIvDvTlGrYhRqHeIyDeGdAeYvIvYsQvNcElHlEsVnGlEvAnIvRvEvKcIvAvEvGvKsVdRpRpEvDsIhFaYyCeGyKeLdWaAqTlNqHqVdPlEvMrVvRvPvTrLlEvRvTsLcRvVsLsQvLhDqYaVhDaLeYyIaIhEeVePqMfAhFfKhPhGdDpEdIrYfPdRaDdEpNvGrKqWgLgYgHdKdSgNdLlCqAsTsWvEvAsMvEvAvCcKvDvAvGv...
DLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIEVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFVELLMWRDHPEYP...
3CMF_2_k12
1
-9.7
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s708
Q54277
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][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][Branch1][NH0][CH2][CH0][Branch1][O][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][H][=C...
NC1=C2NCN([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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HHHMRVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQ
3S9U_1_k12
1
-11.3
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8172
P0DTC1
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
SdGaFdRdKqMdAaFdPdScGpKlVqElGlCqMwVkQwVkTaCaGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSpEvDcMqLaNpPhNdYsEvDvLsLvIvRpKdSdNqHvNsFmLwViQgArGpNnVdQtLwRgVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGnStVwGtFwNhIqDdYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQSGFRKMAFPSGKVE...
8R14_1_k12
0
-4.1
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s130
Q79LY0
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3LCU_1_k12
1
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124886
P46430
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N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
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LVLYTLHLSPPCRAVELTAKALGLELEQKNINLLAGDHLTPEFMKLNPQHTIPVLDDDGTIITESHAIMIYLVTKYGKDDTLYPKDPVQQARVNAALHFESGVLFARMRFIFERILFYGKSDIPEDRIEYVQKSYRLLEDTLKDDFVAGSKMTIADFSCISTISSIMGVVPLEQSEHPRIYEWIDRLKQLPYYEEANGGGGTDLGKFVLAKKEENAKAKLVLYTLHLSPPCRAVELTAKALGLELEQKNINLLAGDHLTPEFMKLNPQHTIPVLDDDGTIITESHAIMIYLVTKYGKDDTLYPKDPVQQARVNAALHFES...
3ZML_1_k12
2
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s48
P07617
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1I30_2_k12
1
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446996
P16442
[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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1ZJ1_1_k12
0
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445184
Q7SIC2
[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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1H1M_4_k12
0
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60196228
Q5RB23
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CCC(CC)O[C@@H]1C[C@H](C(=O)O)C[C@H](N)[C@H]1NC(C)=O
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4GZT_3_k12
2
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130112
O67931
[CH2][Branch2][Ring1][=Branch2][CH0][=CH0][Branch1][C][CH3][NH0][Branch1][Ring1][OH0][H][CH0][=CH0][Branch1][Branch1][CH0][Ring1][=Branch2][=OH0][CH1][=CH1][CH1][=CH1][Ring1][Branch2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3]
CC(C)=CCCC(C)=CCCC(C)=CCc1c(C)n(O)c2ccccc2c1=O
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3HYX_3_k12
1
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s617
O26745
[C@@H1][Branch2][Ring1][N][NH0][Branch2][Ring1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][SH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][Branch1][#Branch1][CH2][C@@H1][Branch1][C][CH3][CH3][CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][C@@H1][Branch1][#C][CH2][C@...
CC(C)C[C@@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
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GFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
8F44_2_k12
1
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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VQDFFRKFIEFQNSPNEKSLQEIVKLVGQLDLRRFNWVRDVFEDIHVKERGSKTALIWRDINTGEEAKLSYHELSLMSNRVLSTLRKHGLKKGDVVYLMTKVHPMHWAVFLAVIKGGFVMVPSATNLTVAEMKYRFSDLKPSAIISDSLRASVMEEALGSLKVEKFLIDGKRETWNSLEDESSNAEPEDTRGEDVIINYFTSGTTGMPKRVIHTAVSYPVGSITTASIVGVRESDLHLNLSATGWAKFAWSSFFSPLLVGATVVGINYEGKLDTRRYLGEVENLGVTSFCAPPTAWRQFITLDLDQFRFERLRSVVSAGE...
8BIQ_1_k12
1
-9.8
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s110
Q8IBS5
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CCOc1ccc2cc(C3NN(CC4CCN(C)CC4)C4NCNC(N)=C34)ccc2c1
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STAIFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKTDKESLLREVQLLKQLDHPNIMKLYEFFEDKGYYYLVGEVYTGGELFDEIISRKRFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANIRIIDFGLSTHFEASKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYILLSGCPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYVPSMRISARDALDHEWIQTYTKEQISVDVPSLDNAILNIRQFQGTQKLAQAALLYMGSKLTSQDETKELTA...
4MX9_1_k12
1
-10.2
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753
A0A0N8YGA2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKQKKSVTVLDVGDAFYSVPLDKDFRKYTAFTIPSINNETPGIRYQYNVLPMGWKGSPAIMQSSMTKILEPFRKQNPDIVIYQYVDDLYVGSDLEIGQHRTKIEELRQHLLRWGFTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYAGIKVRQLSKLLRGTKALTEVVPLTEEAELELAENREILKEPVHGVYYDP...
6KDO_3_k12
0
-4.2
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P03367
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90655273
P0C7B7
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P81460
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5FW0_2_k12
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P22734
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4369116
D1D8L6
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O26232
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DLEETGRVLSIGDGIARVHGLRNVQAEEMVEFSSGLKGMSLNLEPDNVGVVVFGNDKLIKEGDIVKRTGAIVDVPVGEELLGRVVDALGNAIDGKGPIGSKARRRVGLKAPGIIPRISVREPMQTGIKAVDSLVPIGRGQRELIIGDRQTGKTSIAIDTIINQKRFNDGTDEKKKLYCIYVAIGQKRSTVAQLVKRLTDADAMKYTIVVSATASDAAPLQYLAPYSGCSMGEYFRDNGKHALIIYDDLSKQAVAYRQMSLLLRRPPGREAYPGDVFYLHSRLLERAAKMNDAFGGGSLTALPVIETQAGDVSAYIPTNVI...
2JJ1_1_k12
0
-4.2
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52949690
P03369
[C@@H1][Branch2][Ring2][C][CH2][NH0][Branch2][Ring1][#Branch1][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=Branch2][CH2][C@@H1][Branch1][C][CH3][CH3][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring1][#Branch1][NH0][Branch2][Ring1][C][CH0][=Br...
CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
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PQITLWKRPLVTIRICGQLKEALLDTGADDTVIEEMNCPGKWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNFPQITLWKRPLVTIRICGQLKEALLDTGADDTVIEEMNCPGKWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
4DQC_1_k12
1
-9.7
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221493
A0LU48
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C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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RKPKTGILMLNMGGPETLGDVHDFLLRLFLDRDLMTLPIQNKLAPFIAKRRTPKIQEQYRRIGGGSPIKIWTSKQGEGMVKLLDELSPNTAPHKYYIGFRYVHPLTEEAIEEMERDGLERAIAFTQYPQYSCSTTGSSLNAIYRYYNQVGRKPTMKWSTIDRWPTHHLLIQCFADHILKELDHFPLEKRSEVVILFSAHSLPMSVVNRGDPYPQEVSATVQKVMERLEYCNPYRLVWQSKVGPMPWLGPQTDESIKGLCERGRKNILLVPIAFTSDHIQTLYELDIEYSQVLAKECGVENIRRAESLNGNPLFSKALADL...
4KLR_1_k12
2
-5.2
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445184
P08337
[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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IVMPDGVTGKVPSLGWNSWNAYHCDIDESKFLSAAELIVSSGLLDAGYNYVNIDDCWSMKDGRVDGHIAPNATRFPDGIDGLAKKVHALGLKLGIYSTAGTATCAGYPASLGYEDVDAADFADWGVDYLKYDNCNVPSDWQDEYVACNPDFVKTGPNGTCTTALDPTLAPPGYDWSTSKSAERFGAMRNALAKQSHEIVLSMCIWGQADVFSWGNSTGISWRMSDDISPNWGSVTRILNLNSFKLNSVDFWGHNDADMLEVGNGNLTAAETRTHFALWAAMKSPLLIGTDLAQLSQNNINLLKNKHLLAFNQDSVYGQPA...
1SZN_3_k12
0
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s881
O34925
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][CH0][Ring1][O][=OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][Branch2][CH2][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC1NC(=O)C2=C(N1)N(COC(CO)CO)CN2
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4DA6_3_k12
2
-6.7
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s755
P07097
[CH2][NH0][Branch2][Ring1][Ring1][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH0][=CH0][Ring1][Branch2][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][C@H1][CH0][=Branch2][Ring2][O][=CH0][Branch1][P][NH0][CH2][CH2][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][CH2][CH2][Ring1][#Branch2][NH0][Branch1][C][H][...
CCC(=O)N1CCN(C2=C3CCN(c4cc(O)cc5ccccc45)C[C@@H]3N[C@H](O[C@H](C)CN(C)C)N2)CC1
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MTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
6N2K_1_k12
1
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174
P62510
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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QRQFARVKLPARIRYIGANREGVDARLLDLSAGGFAFTASGAPIQPGDLYKGKMLFQVDSISFSLEVEFQVRSVDPASRRVGCEFQNLKPREVAALRYLITSYLAGE
4RT0_2_k12
0
-2
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753
Q27743
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7DIJ_2_k12
0
-3.9
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11448634
Q9I5F3
[NH0][Branch1][C][H][Branch2][Ring1][Ring2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][H]
CN(C)c1ccc(NNc2ccccc2C(=O)O)cc1
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SRILAVHASPRGERSQSRRLAEVFLAAYREAHPQARVARREVGRVPLPAVTEAFVAAAFHPQPEQRSLAMQADLALSDQLVGELFDSDLLVISTPMYNFSVPSGLKAWIDQIVRLGVTFDFVQFRPLLRGKRALIVTSRGGHGFGPGGENQAMNHADPWLRTALGFIGIDEVTVVAAEGDEAEQRLLALARSSRILAVHASPRGERSQSRRLAEVFLAAYREAHPQARVARREVGRVPLPAVTEAFVAAAFHPQPEQRSLAMQADLALSDQLVGELFDSDLLVISTPMYNFSVPSGLKAWIDQIVRLGVTFDFVLDNGVA...
3KEG_1_k12
1
-7.8
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753
Q07422
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PNSHKEFTKFCYEVYNEIKIKRAALDTLRLCLKRISPDAELVAFSLESGLALKNSDMDLCVLMDSRDTIALQFYEELIAEGFEGKFLQRARIPIIKLTSDTKNGFGASFQCDIGFNNRLAIHNTLLLSSYTKLDARLKPMVLLVKHWAKRKQINSPYFGTLSSYGYVLMVLYYLIHVIKPPVFPNLLLSPLKQEKIVDGFDVGFDDKLEDIPPSQNYSSLGSLLHGFFRFYAYKFEPREKVVTFRRPDGYLTKQEKGWTSDRYILAIEDPFEISHNVGRTVSSSGLYRIRGEFMAASRLLNSRSYPIPYDSLFEEAPIP
4E8F_2_k12
0
-3.3
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s753
Q8DIF8
[CH0][=Branch1][C][=OH0][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][CH0][=CH0][NH0][Branch1][C][H][CH0][=Branch2][Branch1][#Branch2][=CH1][CH0][=N+1][Branch1][C][H][CH0][=Branch2][Ring2][=Branch1][=CH1][CH0][=CH0][Branch1][C][CH3][CH0][Branch1][Ring1][CH2][CH3][=CH0][Branch2][Ring1][Ring1][CH1][=CH0][N+...
C=CC1=C(C)c2cc3[nH]c(c(CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c3C)c3c4[nH+]c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)C(C)=C4C(=O)[C@@H]3C(=O)OC
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ANLWERFCNWVTSTDNRLYVGWFGVIMIPTLLAATICFVIAFIAAPPVDIDGIREPVSGSLLYGNNIITGAVVPSSNAIGLHFYPIWEAASLDEWLYNGGPYQLIIFHFLLGASCYMGRQWELSYRLGMRPWICVAYSAPLASAFAVFLIYPIGQGSFSDGMPLGISGTFNFMIVFQAEHNILMHPFHQLGVAGVFGGALFCAMHGSLVTSSLIRETTETESANYGYKFGQEEETYNIVAAHGYFGRLIFQYASFNNSRSLHFFLAAWPVVGVWFTALGISTMAFNLNGFNFNHSVIDAKGNVINTWADIINRANLGMEV...
8F4G_6_k12
1
-9.3
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1567
P00720
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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4LZM_1_k12
0
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174
P37061
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5VN0_1_k12
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176
P9WJJ3
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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6UKF_2_k12
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445395
P00183
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6RHS_1_k12
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8117
P03366
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7A8Q_4_k12
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6420200
P18188
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CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
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3M7J_1_k12
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177
P05121
[CH1][=Branch1][C][=OH0][CH3]
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1A7C_2_k12
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445184
Q12200
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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9F41_2_k12
0
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446996
B3TLD6
[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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9FYO_1_k12
0
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753
P16871
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
DdAdEdLpDlDqYaSdFkSdCkYaSkQaLqEcVpNdGpSrQkHiSkLmTkCmAaFgEpDdPqDpVdNdTcTpNqLkEwFkEkIkCaGdAqLwVpEpVdKgCiLdNtFwRdKdLdQpErImYtFmIdEiTgKnKgFhLnLlIpGaKwSiNkImCfViKdVrGpEnKdSgLdTdCiKdKtIgDrLnTlTaIaVyKePfEaAePkFeDdLwSdVwVdYqRdEvGvAqNqDkFiVkViTfFiNgTgSpHlLcQpKdKpYpVlKnVwLkMkHkDwVkAwYkRdQfEpKpDdEpNvKgWiTdHiVdNiLdSgSdTgKiLdTiLgLh...
DAELDDYSFSCYSQLEVNGSQHSLTCAFEDPDVNTTNLEFEICGALVEVKCLNFRKLQEIYFIETKKFLLIGKSNICVKVGEKSLTCKKIDLTTIVKPEAPFDLSVVYREGANDFVVTFNTSHLQKKYVKVLMHDVAYRQEKDENKWTHVNLSSTKLTLLQRKLQPAAMYEIKVRSIPDHYFKGFWSEWSPSYYFRTPEIN
3UP1_1_k12
0
-2.7
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753
P00415
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdRqGfKkLkFkVkGaGqLaSdWqEvTqTaQqEvNqLvSlRvYvFlCcRvFlGaDaIwIdDdCkVhVfMdKaNdNpEpSpGrRtSgRpGgFmGiFmVtTgFhApDdPnTvNsVlNvHvVvLvQvNpGdPqHdTdLdDpGrRtTrImDdPiKdPtCdNdPdRdTdLdQd
ERGKLFVGGLSWETTQENLSRYFCRFGDIIDCVVMKNNESGRSRGFGFVTFADPTNVNHVLQNGPHTLDGRTIDPKPCNPRTLQ
9EN7_1_k12
0
-2.7
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[0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s456
Q99683
[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][CH1][=CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][CH2...
NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)CCC1
AdEaKaVeLeVeTeGpGlAqGaYfIlGnSlHlTlVvLlEvLcLlEvAvGpYgLaPyVaVyIeDeNqFpHpNpAfFaRcGaGpGdSrLdPtEqSsLnRvRvVsQcEvLvTnGvRhSdVyEhFyEdEyMdDaIlLvDpQlGvAvLlQlRvLvFlKvKpYgSpFhMqAeVyIeHyFpAdGaLdKdAdMpGlEcSqVqQpKcPlLvDrYrYcRvVrNlLvTvGsTvIvQsLnLcEvIsMcKvAvHsGvVhKqNeLyVeFySeSaSaApTqVqYlGaNfPdQpYdLpPaLdDeEpApHrPdTgGdGpCgTdNgPsYnGsKvSsKr...
AEKVLVTGGAGYIGSHTVLELLEAGYLPVVIDNFHNAFRGGGSLPESLRRVQELTGRSVEFEEMDILDQGALQRLFKKYSFMAVIHFAGLKAMGESVQKPLDYYRVNLTGTIQLLEIMKAHGVKNLVFSSSATVYGNPQYLPLDEAHPTGGCTNPYGKSKFFIEEMIRDLCQADKTWNVVLLRYFNPTGAHASGCIGEDPQGIPNNLMPYVSQVAIGRREALNVFGNDYDTEDGTGVRDYIHVVDLAKGHIAALRKLKEQCGCRIYNLGTGTGYSVLQMVQAMEKASGKKIPYKVVARREGDVAACYANPSLAQEELGWT...
1I3K_2_k12
1
-12.2
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70811422
P14061
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CCc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](Cc3cccc(C(N)=O)c3)C[C@@H]12
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6CGE_2_k12
1
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81462
P29474
[C@][Branch1][N][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCN(CCO)C(CO)(CO)CO
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6PP1_2_k12
0
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92824
A0KEG8
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6PC1_1_k12
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s330
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1RX1_1_k12
1
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162678537
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5SCG_1_k12
1
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2093
P02945
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444205
Q24451
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64689
P32768
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[0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0]
53403621
P55245
[CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH0][Branch1][C][BrH0][=CH1][Ring1][=C]
COc1cc(Br)ccc1CC(=O)O
SdGaAwIaYfVaGfNqYkRtVkVfNqRlHlLpAdTdHpNqDlWvAvNqLwVpWdEdDdSpSlRlDrLiLtViSgSgThTpAdQhGgCdDfTfIaAaRqCdDqCdQqTwGfVwYwYqCfSvSvRvRnKdHiYdPiVwSgFkSdKqPfSaLfIdFwVdEdApSdEpYrYdPhAtRgYtQrStHgLkMiLkAtVqGaHaSdEdPvGvDqCfGnGtIfLtRaCdQpHrGtVtVqGfItVfSdTdGgGdNpGsLmVtGiFgArDgVdRsDvLvLpWvLsDd
SGAIYVGNYRVVNRHLATHNDWANLVWEDSSRDLLVSSTTAQGCDTIARCDCQTGVYYCSSRRKHYPVSFSKPSLIFVEASEYYPARYQSHLMLAVGHSEPGDCGGILRCQHGVVGIVSTGGNGLVGFADVRDLLWLD
7H4O_2_k12
2
-5.7
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718227
Q86A79
[CH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][OH0][CH2][CH3][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][SH0][CH1][=CH0][Ring1][=N][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1]
CCOC(=O)c1c(-c2cccs2)csc1N
SdMlFdLdPaPaPaEaCaPaVeFdEePdSdWpEvElFqAqDdPpFvAvFnIcHvKvIcRvPvIrArElQqTaGqIkCyKkVyRfPyPdPpDpWdQaPaPdFqAdCdDdVqDaKqLqHkFdTdPkRdIkQdRkLqNaEfLlEdAkQdTfRdVdKdApRdDmYdTgLsRvTvFlGqEvMvAqDqAvFvKvScDvYvFvNvMhPrVlHvMpVpPdTvEvLvVlEvKsEvFsWvRvLqVrShTdIpEpEdDtVdTmVdEiYkGdAkDdIfAaSdKdEsFhGhSdGsFqPdVeRdDdIpKdLdSdPpErEsEvEvYrLhDpSgGp...
SMFLPPPECPVFEPSWEEFADPFAFIHKIRPIAEQTGICKVRPPPDWQPPFACDVDKLHFTPRIQRLNELEAQTRVKARDYTLRTFGEMADAFKSDYFNMPVHMVPTELVEKEFWRLVSTIEEDVTVEYGADIASKEFGSGFPVRDIKLSPEEEEYLDSGWNLNNMPVMEQSVLAHITADICGMKLPWLYVGMCFSSFCWHIEDHWSYSINYLHWGEPKTWYGVPGYAAEQLENVMKKLAPELFVSQPDLLHQLVTIMNPNTLMTHEVPVYRTNQCAGEFVITFPRAYHSGFNQGFNFAEAVNFCTVDWLPLGRQCVEHY...
5FZ7_3_k12
1
-7.4
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s601
O00560
[CH3][CH0][=CH0][Branch2][Ring1][Ring2][SH0][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][Ring1][#Branch2][SH0][CH1][NH0][Branch1][C][H][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring2][Rin...
CC1=C(Sc2ccc(C(F)(F)F)cc2)SC2N[C@@H](N)NC(N)=C12
VdGaSaLeNeCeIeVaAeVaSeQpNvMqGfIqGaKdNpGlDeLgPlWdPdPdLfRpNvEvFvRvYvFvQlRvMvTqTfTdSdSpVpEpGqKaQtNaLeVeIeMeGeKpKsTvWvFvSsIdPdEpKvNcRaPpLvKpGnRhIqNyLeVyLeSdRpEpLdKpEaPaPpQvGrAhHdFyLySdRpSdLpDvDvAvLvKvLvTcEpQdPpEvLhAvNvKhVhDhMyVyWyIyVhGdGdSaSvVvYqKvEvAvMqNvHpPaGfHkLyKkLyFkVyTkRyIfMhQhDdFgEdShDdTgFgFhPdEdIdDdLcEvKfYkKpLkLdPp...
VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
5HPB_2_k12
1
-10.1
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176
P56581
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2E7D_2_k12
0
-2.2
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s613
P11609
[C@@H1][Branch1][S][NH0][Branch1][N][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3][H][Branch2][Ring1][N][CH2][OH0][C@@H1][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][C@H1][Branch1][Ring1][OH0][H][C@H1][Branc...
CCCCCCCCCCCCCC[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
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1Z5L_1_k12
1
-7.8
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753
P0DTD1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5W8I_2_k12
0
-3.9
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s98
Q9R012
[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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1AHG_1_k12
1
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91808023
O57767
[NH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring1][#Branch2][Branch1][C][H][CH0][=CH1][CH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][=CH1][CH1][=CH0][Ring1][=Branch2][OH0][CH2][CH3]
CCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)O)c1
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4TQN_2_k12
1
-7.2
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s29
Q8JUX6
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][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][Branch1][NH0][CH2][CH0][Branch1][O][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][H][=...
NC1=C2NCN([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
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NDSILLGLIGQGLDLSRTPAMHEAEGLAQGRATVYRRIDTLGSRASGQDLKTLLDAALYLGFNGLNITHPYKQAVLPLLDEVSEQATQLGAVNTVVIDATGHTTGHNTDVSGFGRGMEEGLPNAKLDSVVQVGAGGVGNAVAYALVTHGVQKLQVADLDTSRAQALADVINNAVGREAVVGVDARGIEDVIAAADGVVNATPMGMPAHPGTAFDVSCLTKDHWVGDVVYMPIETELLKAARALGCETLDGTRMAIHQAVDAFRLFTGLEPDVSRMRETFLSL
3JYO_1_k12
1
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s53
Q5JDJ7
[NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][O][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][H][CH2][CH0][Ring1][N][=CH0][Branch1][S][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][BrH0][=CH1][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH2][Ring2][Ring1][O]
CCC(=O)NC1=CC=C2NCNC(Nc3cccc(Br)c3)=C2C1
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GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPLMDEEDMDDVVDADEYLIPQ
2J5F_1_k12
1
-7.9
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14257
P00749
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCC
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KWKTVVAIFVVVVVYLVTGGLVFRALEQPFESSQKNTIALEKAEFLRDHVCVSPQELETLIQHALDADNAGVSPIGNSHWDLGSAFFFAGTVITTIGYGNIAPSTEGGKIFCILYAIFGIPLFGFLLAGIGDQLGTIFGKSIARVEKVVSQTKIRVISTILFILAGCIVFVTIPAVIFKYIEGWTALESIYFVVVTLTTVGFGDFVAGGNAGINYREWYKPLVWFWILVGLAYFAAVLSMIGDWLRVLSKK
4XDJ_2_k12
2
-5.1
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753
A0A0H2V760
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MSLFKIRMPETVAEGTRLALRAFSLVVAVDEHGGIGDGRSIPWNVPEDMKFFRDLTTKLRGKNVKPSPAKRNAVVMGRKTWDSIPPKFRPLPGRLNVVLSSTLTTQHLLDGLPDEEKRNLHADSIVAVNGGLEQALRLLASPNYTPSIETVYCIGGGSVYAEALRPPCVHLLQAIYRTTIRASESSCSVFFRVPESGTEAAAGIEWQRETISEELTSANGNETKYYFEKLIPRNREEEQYLSLVDRIIREGNVKHDRTGVGTLSIFGAQMRFSLRNNRLPLLTTKRVFWRGVCEELLWFLRGETYAKKLSDKGVHIWDDN...
3IRO_4_k12
0
-3.9
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90655273
P95649
[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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MIEAILFDVNGTLAETEELHRRAFNETFAALGVDWFWDREEYRELLTTTGGKERIARFLRHQKGDPAPLPIADIHRAKTERFVALMAEGEIALRPGIADLIAEAKRAGIRLAVATTTSLPNVEALCRACFGHPAREIFDVIAAGDMVAEKKPSPDIYRLALRELDVPPERAVALEDSLNGLRAAKGAGLRCIVSPGFYTRHEEFAGADRLLDSFAELGGLAGLDLT
4UAU_1_k12
0
-4.1
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12991849
Q9KVG7
[C@H1][Branch1][O][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][O][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][N][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][C@H1][Ring2][Ring1][=N][OH0][H]
O=P(O)(O)O[C@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
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MSKQFVRSAKNMMKGYSSTQVLVRDATANDSRTPSIDTLDDLAQRSYDSVDFFEIMDMLDKRLNDKGKYWRHVAKSLTVLDYLVRFGSENCVLWCRENFYVIKTLREFRHENESGFDEGQIIRVKAKELVSLLNDEERLREERSMNTVRSAKNMMKGYSSTQVLVRDATANDSRTPSIDTLDDLAQRSYDSVDFFEIMDMLDKRLNDKGKYWRHVAKSLTVLDYLVRFGSENCVLWCRENFYVIKTLREFRHENESGFDEGQIIRVKAKELVSLLNDEERLREERSMNT
5ON7_1_k12
1
-7.3
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64960
A0A0S2UQQ5
[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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2B8O_1_k12
0
-3.7
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753
P61823
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8GGG_2_k12
0
-3
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s606
O81395
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CN(CC1=CNC2NC(N)NC(N)C2=N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
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EKNVSIVVAASVLSSGIGINGQLPWSISEDLKFFSKITNNKCDSNKKNALIMGRKTWDSIGRRPLKNRIIVVISSSLPQDEADPNVVVFRNLEDSIENLMNDDSIENIFVCGGESIYRDALKDNFVDRIYLTRVALEDIEFDTYFPEIPETFLPVYMSQTFCTKNISYDFMIFEKQELKSIDDTVDLLGEIFGIRKMGNRHKFPKEEIYNTPSIRFGREHYEFQYLDLLSRVLENGAYRENRTGISTYSIFGQMMRFDMRESFPLLTTKKVAIRSIFEELIWFIKGDTNGNHLIEKKVYIWSGNGSKEYLERIGLGHREE...
6PFC_1_k12
1
-8.2
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s505
P0DO67
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2WNB_4_k12
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Q9C1S9
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1OC5_5_k12
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64689
P16218
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Q5SQI0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3VWD_2_k12
0
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8200
P0A988
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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SHMKFTVEREHLLKPLQQVSGPLGGRPTLPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFNV...
7AZD_3_k12
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42627756
Q8VDF2
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OCC1OO1
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3FDE_2_k12
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967
Q02127
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3G0U_3_k12
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