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
Q8VDS3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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HMGEQVFAVESIRKKRVRKGKVEYLVKWKGWPPKYSTWEPEEHILDPRLVMAYEEKEERDRAHMGEQVFAVESIRKKRVRKGKVEYLVKWKGWPPKYSTWEPEEHILDPRLVMAYEEK
4X3T_2_k12
0
-2.9
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311
P0A0K7
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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HLPNITILATGGTIAGGVENLVNAVPQLKDIANVKGEQVVNIGSQDMNDNVWLTLAKKINTDCDKTDGFVITHGTTTMEETAYFLDLTVKCDKPVVMVGAMRPSTSMSADGPFNLYNAVVTAADKASANRGVLVVMNDTVLDGRDVTTTNTTDVATFKSVNYGPLGYIHNGKIDYQRTPARKHTSDTPFDVSKLNELPKVGIVYNYANASDLPAKALVDAGYDGIVSAGVGNGNLYKSVFDTLATAAKTGTAVVRSSRVPTGATTQDAEVDDAKYGFVASGTLNPQKARVLLQLALTQTKDPQQIQQIFNQY
6NX6_1_k12
2
-5
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s649
Q07889
[CH1][Branch2][Ring1][=N][NH0][CH1][=CH1][C@H1][Branch2][Ring1][C][NH0][Branch1][=C][CH0][=Branch1][C][=OH0][CH2][N@+1][Branch1][C][H][Branch1][C][H][H][H][CH2][CH2][Ring1][#C][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][Ring1][=Branch1]
[NH3+]CC(=O)N[C@H]1C=CN(Cc2c[nH]c3ccccc23)CC1
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4NYJ_1_k12
1
-7.8
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176
Q7U1K2
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4AXL_2_k12
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94214
U3KRF8
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4ZFY_2_k12
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2093
O93740
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6LM0_3_k12
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O14965
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1UXT_2_k12
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447315
P0A017
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4Q9E_2_k12
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s833
P39900
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6KEE_1_k12
1
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8158
P37231
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC(=O)O
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6DHA_1_k12
0
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s45
Q5KUI2
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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2VGU_3_k12
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176
Q9Q2W5
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5AD6_2_k12
0
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[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6ZJO_1_k12
0
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s672
P08709
[CH0][Branch2][Ring1][Ring2][CH0][=CH1][CH0][=CH0][Branch1][Branch1][NH0][Ring1][Branch1][H][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][=Branch2][=CH1][NH0][Branch1][C][H][NH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][Ring2][Ring1][#Branch1][OH0][H]
OC1C(c2cc3c([nH]2)C=CNC3)=CNN1c1ccccc1
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IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
5PB2_2_k12
1
-8.9
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8200
Q5R5H1
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5A19_1_k12
0
-4.3
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753
P11387
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYDVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTYEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWRGNGCP
5MFW_4_k12
0
-4.3
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62551
Q8PWY1
[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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SSLEEDREAVRREAERQAQAQLEKAKTKPVAFAVRTNVRYSAAQEDDVPVPGMAISFEAKDFLHVKEKFNNDWWIGRLVKEGCEIGFIPSPVKLENMRLQHEQRAKQHTPPYDVVPSMRPVVLVGPSLKGYEVTDMMQKALFDFLKHRFEGRISITRVTADISLAKSSLAEVQSEIERIFELARTLQLVVLDADTINHPAQLSKTSLAPIIVYVKISSPKVLQRLIKSRGKSQAKHLNVQMVAADKLAQCPPQESFDVILDENQLEDACEHLADYLEAYWKATHPPS
5V2P_1_k12
0
-3.6
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s751
P23069
[CH1][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][OH0][CH1][Branch1][=Branch1][CH2][CH2][CH2][OH0][H][NH0][Ring2][Ring1][C][H]
OCCCC1NC(c2ccc(Cl)cc2)NO1
HdMdEdRaLqLfDpEdLqTaLlElGrVvAlRvYsMcQpSdEpRlCqRqRaVeIeCeLeVeGeApGlIqScTvSvAqGpIdPaDdFaRpSdPpSpTgGhLqYqDnNpLlEvKvYvHvLdPpYgPsElAlIlFqEaIvSvYsFcKqKvHpPvEvPsFvFlAvLvAvKvEvLpYpPpGdQdFtKaPgTaIlClHlYlFlMlRvLvLcKvDvKvGnLhLyLqRaCyYeTyQcNdIaDpTcLnEnRvIlAsGpLdEdQpEnDrLyVdEnAfHqGaTyFqYqTkSkHfCfVpSdApSvCgRrHdEiYdPgLnSvWlMvKcEvKqIs...
HMERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGMIMGLGGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQHMERLLDELTLEGVARYM...
5MAR_4_k12
1
-7.3
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Q08AH3
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVVVGPTPVNIIGRNLLTQIGCTLNF
3OY4_1_k12
0
-1.9
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8172
P11838
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5RCJ_4_k12
0
-4
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753
P03367
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3NDU_5_k12
0
-3.4
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753
Q9HJT3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK
3WHA_2_k12
0
-3
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s625
P12883
[NH0][Branch1][N][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@H1][Branch1][N][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH1][Ring1][#Branch1][CH0][Ring2][Ring1][Branch1][=OH0]
O=C1N[C@H](C2=CNCC=C2)C(=O)N1c1cccc(Cl)c1
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSvEvDcMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgArGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqSiVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GC8_2_k12
1
-7.8
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753
O52793
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGQEQRYTCHVQHEGLPKPLTLRWEQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPSDIEVDLLKNGERI...
3FQX_1_k12
0
-3.2
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5288834
P0C0Y9
[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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4N0Z_2_k12
0
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s641
425213
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O=C(O)c1ccc(C2=C3C=CC=CC3N(C(=O)c3c(Cl)cccc3C(F)(F)F)N2)cc1
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6TDC_1_k12
1
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753
P80188
[CH2][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][H]
OCC(O)CO
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4UNI_4_k12
0
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3015783
Q60053
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Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I
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6EG7_1_k12
0
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5232593
P9WJF1
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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4FF6_1_k12
0
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445318
Q93F76
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CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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1LDF_1_k12
0
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5232593
P00760
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
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6CHE_1_k12
0
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174
Q8Z8T1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6F4X_2_k12
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445887
P41480
[CH1][=Branch1][=Branch2][=CH0][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
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1PUU_2_k12
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971
P02594
[CH0][=Branch1][C][=OH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
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EEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTA
4RJD_4_k12
0
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17472
172450
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2QJW_3_k12
0
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s63
P00489
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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8BZS_1_k12
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11005
P29274
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6O6O_1_k12
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3015085
P9WN67
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Q9HTZ1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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75792
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5YJ1_1_k12
1
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753
Q6BIS1
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4ACY_1_k12
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s120
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3T4E_1_k12
1
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753
P18946
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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APNIRKSHPLLKMINNSLIDLPAPSNISAWWNFGSLLAVCLMTQILTGLLLAMHYTADTSLAFSSVAHTCRNVQYGWLIRNLHANGASFFFICIFLHIGRGLYYGSYLYKETWNTGVILLLTLMATAFVGYVLPWGQMSFWGATVITNLFSAIPYIGHTLVEWAWGGFSVDNPTLTRFFALHFLLPFAIAGITIIHLTFLHESGSNNPLGISSDSDKIPFHPYYSFKDILGLTLMLTPFLTLALFSPNLLGDPENFTPANPLVTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAASVLILFLIPFLHKSKQRTMTFRPL...
3H1I_2_k12
0
-3.7
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753
P0C0Y9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdAdMaDdPpDvLlEvAvTlLvRvAvIlVqHvSvAlTcSvLvVlDqAfRlYkGkAkMkAfVwHaDdRqQvHrRfVgLdHdFiVdYmEdGnIdDdEpEvTlVvRvRvIlGpHdLdPdKrGqLfGfVpIsGvLvLqIvEvDpPaKdPkLdRwLfDqDaVrScAvHdPpArShIpGdFdPgPpYsHdPdPhMfRgTtFkLiGkVgPfVqReVdRpDpEgSgFtGiTmLiYmLgTtDdKrTpNvGsQdPhFgSdDpDvDsEnVvLsVnQvAvLsAsApAvAsGnIvAsVvAvNvAsRvLvYvQd
GAMDPDLEATLRAIVHSATSLVDARYGAMAVHDRQHRVLHFVYEGIDEETVRRIGHLPKGLGVIGLLIEDPKPLRLDDVSAHPASIGFPPYHPPMRTFLGVPVRVRDESFGTLYLTDKTNGQPFSDDDEVLVQALAAAAGIAVANARLYQ
2Y79_1_k12
0
-2.9
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176
P0C6F2
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2AVV_1_k12
0
-3.1
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3033
Q4U3Q4
[CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch1][P][NH0][Branch1][C][H][CH0][=CH0][Branch1][C][ClH0][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][ClH0][CH1][=CH1][CH1][=CH1][Ring2][Ring1][Branch1]
O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
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4OJ4_1_k12
2
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8117
P00722
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6U0Z_2_k12
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5288834
Q12200
[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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9F41_5_k12
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87505
P03367
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3UTV_2_k12
0
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8200
Q01786
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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2CKR_3_k12
0
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1820
P84155
[NH0][Branch1][C][H][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH0][=CH1][CH0][Branch1][C][FH0][=CH1][CH1][=CH0][Ring1][#C][Ring1][#Branch1]
O=C(O)c1cc2cc(F)ccc2[nH]1
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3DWS_1_k12
1
-7.1
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s77
P24397
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3REX_1_k12
1
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s76
Q9S3V1
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5G3U_3_k12
1
-13
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171124766
P00940
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][C][CH3][OH0][Ring1][S]
CC(=O)N[C@H]1[C@H](O)[C@H](O)CO[C@@H]1C
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DSFINVINTLGRNDGAKYIGECHSVADLRNTEPTMDGQRIILKQHTAGTLLGGGVFRALIDGTGKTDNNGTVIKTVGGAAWLRVNADRVNPFMFGALGGSNDDTIPVQSCVDSGKATQLTDAHYVSNIQLKYNTSSIYGSGLHYSRLHQLPSATGNCITIKDTCSLIVLDAFGVYGTGAQQGTSFTAGTTGIYVETPSGLSADYPFHTTADPRRDLCISKVHIAGFDEYGLNIDSGNFSVTTDSLLVNHINQVGVRCATTDWTWTNIQVNTCGKQCLVLDGCGNGRIIGGKFIWANWQPYGTVGQFPGITINNSQNMVIN...
5W6S_3_k12
0
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8200
P0DTC1
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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GFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
7T43_1_k12
0
-2
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s2
Q28943
[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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NGLEDSSTISFITWNIDGLDGCNLPERARGVCSCLALYSPDVVFLQEVIPPYCAYLKKRAASYTIITGNEEGYFTAILLKKGRVKFKSQEIIPFPNTKMMRNLLCVNVSLGGNEFCLMTSHLESTREHSAERIRQLKTVLGKMQEAPDSTTVIFAGDTNLRDQEVIKCGGLPDNVFDAWEFLGKPKHCQYTWDTKANNNLRIPAAYKHRFDRIFFRAEGHLIPQSLDLVGLEKLDCGRFPSDHWGLLCTLNVVL
4GZ1_2_k12
0
-4.1
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s59
O31581
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1EXV_3_k12
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92824
Q5XLE4
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O=C(O)C[C@@H](O)C(=O)O
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5DBY_5_k12
0
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753
P15121
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4RU0_1_k12
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753
P08709
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4YHT_2_k12
0
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444205
P00698
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH3][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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8CWC_1_k12
2
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444205
P40871
[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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4BSC_1_k12
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90655273
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753
P09436
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SNAMVDKRESYTKEDLEASGRGELFGAGGPPLPAGNMLMMDRIVKMIEDGGSHNKGYVEAELDINPDLWFFGCHFIGDPVMPGCLGLDAMWQLVGFYLGWLGGEGKGRALGVGEVKFTGQVLPDAKKVTYRINFKRVIMRKLIMGVADGEVLVDGKVIYTATDLKVGLFKDTNAFDKRESYTKEDLEASGRGELFGAGGPPLPAGNMLMMDRIVKMIEDGGSHNKGYVEAELDINPDLWFFGCHFIGDPVMPGCLGLDAMWQLVGFYLGWLGGEGKGRALGVGEVKFTGQVLPDAKKVTYRINFKRVIMRKLIMGVADGE...
5HD6_1_k12
0
-4.1
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444205
Q27082
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH3][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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8BN5_2_k12
0
-4
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867
D0X4R4
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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4GIS_3_k12
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P28720
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440552
582444
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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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AGLPVIMCLKSNNHQKYLRYQSDNIQQYGLLQFSADKILDPLAQFEVEPSKTYDGLVHIKSRYTNKYLVRWSPNHYWITASANEPDENKSNWACTLFKPLYVEEGNMKKVRLLHVQLGHYTQNYTVGGSFVSYLFAESSQIDTGSKDVFHVIDWKSIFQFPKGYVTFKGNNGKYLGVITINQLPCLQFGYDNLNDPKVAHQMFVTSNGTICIKSNYMNKFWRLSTDDWILVDGNDPRETNEAAALFRSDVHDFNVISLLNMQKTWFIKRFTSGKPGFINCMNAATQNVDETAILEIIEL
1JLX_2_k12
0
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65133
O81395
[CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Ring1][#Branch2][CH1][=CH1][CH0][=Branch1][C][=OH0][OH0][CH2][CH3]
CCOC(=O)C=Cc1ccc(O)c(OC)c1
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GTTENLYFQGSMSRITIERDGLTLVGDREEPFGEIYDMAILMHGFTANRNTPLLRQIADNLRDENVASVRFDFNGHGESDGAFEDMTVCNEIADAQKILEYVRTDPHVRNIFLVGHAQGGVVASMLAGLYPDIVKKVVLLAPAAQLKDDALNGDTQGATYNPEHIPAAIPFHGKKLGGFYLRTAQVLPIYEIAKHYTNPVSIIVGSNDQVVAPKYSKKYDEVYENSELHMVPDADHSFTGQYKDSAVDLTAEFLKP
7XRI_1_k12
2
-6.8
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163321745
O76074
[CH0][=Branch1][C][=OH0][CH0][=CH0][CH0][=Branch2][Ring1][P][=CH0][Branch1][=N][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH0][Ring1][=C][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring2][Ring1][Ring2][CH2][CH2][NH0][Ring2][Ring1][=Branch2][H]
COc1ccc2c3c(c(Cc4ccc(Cl)cc4)[nH]c13)CCNC2=O
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TRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQ
7FAQ_1_k12
1
-10.7
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753
P03437
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdSaHlHaHpHdHdHdSdMdPaDdNaTfIwQdWwDdKaDdApDqGqIeViTeLtTeMgDhDdPpSvGdSlTaNaVaMaNeEnAnYvIsEvSnMlGrKvAvVlDvRvLcVqAvEpKvDvSrIhTaGeVyVeVyAhSyApKhKqTwFgFhAeGyGyDpVlKvTvMlIlQpAdRaPpEvDcAlGvDvVlFlNvTsVlEvTsIlKqRvQsLlRqTsLvElTqLvGlKhPaVyVeAyAqItNqGaAeAqLeGqGsGrLlElIsArLlAsCgHqHaRyIeAyAeDqVdKpGrSgQkLyGaLyPqEcVvTlLlGlLfLfPsGlGnGc...
SSHHHHHHSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAIN...
4B3H_1_k12
0
-2.7
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8117
Q5F641
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
EdKdEwWdVwEdQdDdEpPvGqVkYiIwTiLwTdAdLdApGpGhAqRiDdLtKdRdViRgFgSdRpKvRpFdSdEpIvQrAvEvQvWvWcAvDvNcRvGvRvVvYcEvQvYvNvVhRdMpVd
EKEWVEQDEPGVYITLTALAGGARDLKRVRFSRKRFSEIQAEQWWADNRGRVYEQYNVRMV
6L0V_1_k12
0
-2.8
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1]
[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]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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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]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0,1]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0,1]
174
P74881
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdSqHkMdMkEdIkLaRwGeSaPwAdLdSdApFvRvIqNvKvLlLvAvRvFcQvAvAvNvLfQfVwHpNgIkYtAkEtYkVmHkFiAfDiLfNnAdPdLdNdDpSvElQvAvQlLvTnRvLlLrQyYfGfPdArLhSdSdHdTpPaAaGaKfLkLkLkVkTfPwRdPaGqTdIdSaPlWlSfSvKlAsTvDvIlAcHvNlClGvLnQpQrVgDpRiLmEgRmGiVmAiYmYrIiEdAgSdTdLdTpApEvQsWvRvQvVsAlAvEvLvHdDdRvMlMtEmTdViFdSrSdLpTvDvAcEvKsLnFvIdHaHaQaPaAdPe...
GSHMMEILRGSPALSAFRINKLLARFQAANLQVHNIYAEYVHFADLNAPLNDSEQAQLTRLLQYGPALSSHTPAGKLLLVTPRPGTISPWSSKATDIAHNCGLQQVDRLERGVAYYIEASTLTAEQWRQVAAELHDRMMETVFSSLTDAEKLFIHHQPAPVSSVDLLGEGRQALIDANLRLGLALAEDEIDYLQEAFTKLGRNPNDIELYMFAQANSEHCRHKIFNADWIIDGKPQPKSLFKMIKNTFETTPDYVLSAYKDNAAVMEGSAVGRYFADHNTGRYDFHQEPAHILMKVETHNHPTAISPWPGAATGSGGEIR...
6JT7_1_k12
0
-2.2
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s109
P53355
[C@@H1][Branch2][Ring1][=Branch1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][#Branch1][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][P@@][=Branch1][C][=OH0][Br...
CCCCCCC=CCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)OC[C@@H](O)CO
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MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKV...
5W97_6_k12
1
-7.5
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753
Q6GI75
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GHMGKVTKNSSSIKVVKLLVRLSDSVGYLFWDSATTGYATCFVFKGLFILTCRHVIDSIVGDGIEPSKWATIIGQCVRVTFGYEELKDKETNYFFVEPWFEIHNEELDYAVLKLKENGQQVPMELYNGITPVPLSGLIHIIGHPYGEKKQIDACAVIPQGQRAKKCQERVQSKKAEYVHMYTQRSFQKIVHNPDVITYDTEFFFGAAGSPVFDSKGSLVAMHAAGFAYTYQNETRSIIEFGSTMESILLDIKQRHKPWYEEVFVNQKNSSSIKVVKLLVRLSDSVGYLFWDSATTGYATCFVFKGLFILTCRHVIDSIVG...
8S9K_1_k12
0
-3.9
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s630
P0DTC1
[C@H1][Branch2][Ring2][Branch1][NH0][Branch2][Ring1][S][CH0][=Branch1][C][=OH0][C@@H1][Branch2][Ring1][Ring1][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][C@H1][Branch1][C][CH3][CH3][H][Branch2][Ring1][N][CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][C@H1...
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC1CC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
SdGaFdRdKqMdAaFaPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDcMfLaNpPhNdYsEvDvLsLvIvRvKdSdNqHvNrFiLfViQgAdGdNpVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKeFwVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYfDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLAGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQSGFRKMAFPSGKVE...
7RVO_1_k12
1
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s732
O69753
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N[C@H]1[C@@H](C(=O)O)CC=C[C@@H]1O
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3CNM_2_k12
2
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174
Q9JLV6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5I07_1_k12
0
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s781
P55254
[CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][=Branch1][CH0][=CH0][Branch1][C][CH3][CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH1][=CH1][Ring1][=N][CH1][=CH0][Branch1][=Branch2][CH1][=CH1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring2][Ring1][O]
Cc1c(-c2ccccc2)cccc1-c1cc(C=CC(=O)O)ccc1O
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DMPVERILEAELAVEPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEA
5MMW_1_k12
1
-11.7
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s17
P0AD64
[C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][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][Ring1][#C][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=N][O...
NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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MKLIFLSGVKRSGKDTTADFIMSNYSAVKYQLAGPIKDALAYAWGVFAANTDYPCLTRKEFEGIDYDRETNLNLTKLEVITIMEQAFCYLNGKSPIKGVFVFDDEGKESVNFVAFNKITDVINNIEDQWSVRRLMQALGTDLIVNNFDRMYWVKLFALDYLDKFNSGYDYYIVPDTRQDHEMDAARAMGATVIHVVRPGAGLPIRDGDLVITNDGSLEELFSKIKNTLKVL
1DEL_2_k12
2
-6.3
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2969
P00918
[CH2][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC(=O)O
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6XIV_1_k12
0
-4.9
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439709
Q92Z29
[C@@][Branch1][Ring2][CH2][OH0][H][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][P]
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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DDLKLPRQRVDLVAPPFVHVHEQATKQGPKIMEFKLVVQEKKMVIDEKGTTFQAMTFNGSMPGPLMVVHEGDYVEVTLVNPATNTMPHNIDFHSATGALGGGALTLINPGEQVVLRWKATRTGVFVYHCAPGGPMIPWHVVSGMNGAVMVLPRDGLNDGHGHSLRYDRIYYIGEQDLYVPRDEKGNFKSYDSPGEAYSDTEEVMRKLTPTHVVFNGKAGALTGKNALNANVGENVLIVHSQANRDSRPHLIGGHGDYVWETGKFSNAPETGLETWFIRGGSAGAALYKFLQPGIYAYVTHNLIEAANLGATAHFKVEGKW...
7ZCR_3_k12
0
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174
P27338
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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AVPMDTISGPWGNNGGNFWSFRPVNKINQIVISYGGGGNNPIALTFSSTKADGSKDTITVGGGGPDSITGTEMVNIGTDEYLTGISGTFGIYLDNNVLRSITFTTNLKAHGPYGQKVGTPFSSANVVGNEIVGFLGRSGYYVDAIGTYNRHK
1OUW_2_k12
0
-3.2
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s17
P32882
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1]...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYYNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYCIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDSKNMMAACDPRHGRYLTVAAIFRGR...
7TTD_1_k12
1
-10.9
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6503
D4Z2G1
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7NFZ_3_k12
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439353
P02919
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
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2AJ4_1_k12
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Q95460
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5U1R_2_k12
0
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753
P0C6U8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5KNG_1_k12
0
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67612041
Q68T42
[NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Branch1][C][IH0][CH1][=CH1][Ring1][Branch2]
IC1C=CNN1
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7GQO_1_k12
0
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s751
Q16539
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NC1=CCC2=C(NCCc3ccccc3)N[C@H](c3ccccc3)NC2=C1
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4DLJ_1_k12
1
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134613170
Q5R651
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CCNC(=O)CCOCCOCCOCCNC(=O)c1cccc(NC(=O)COc2ccccc2P(=O)(O)O)c1
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6FNB_3_k12
1
-7.1
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679
P25321
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7H87_1_k12
0
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