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
753
P47871
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2P14_1_k12
0
-2.6
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14378541
P07148
[CH1][=CH0][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][=CH0][Ring1][=N][OH0][C@][Branch1][C][CH3][Branch1][C][CH3][C@H1][C@H1][Ring1][Branch2][CH2][C@@H1][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1]
CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@H](C)C[C@@H]21
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6MP4_2_k12
1
-9.1
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753
Q8FXP1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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APERLRSTILTKDGINWYYEQEGSGPDVVLIPDGLGDCQMFDKPMSIIGSSGFKVTTFDMPGMSRSSSAPPETYQDVTGQKLANYIVTVMDQLGIKTASVWGCSSGASTVLALCSGFPERVRNGMPHEVPTANPENLQNIHDADPATISRDMAAVSRAMSANEEAWDALGPEVHERLRDNYVRWAYGYPRTIPGSAATKTEDLHKVPIDWTVGAAGPTQVFFENVVIATRESIPIKTLPGFHFPYVSHPEAFAKYVVETTRKYL
5XWZ_2_k12
0
-3.6
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126782062
Q65900
[CH0][Branch1][=N][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][H][=CH1][CH1][=CH1][CH0][Branch1][C][CH3][=CH0][Ring1][=N][FH0]
CNS(=O)(=O)c1cccc(C)c1F
SdGaAwIaYfVaGfNqYkRtVkVfNqRlHlLpAdTdHvNqDqWvAvNqLwVdWdEdDdSpSlRlDrLiLtViSgSgThTpAdQhGgCdDfTdIeAaRqCdDqCaQqTwGwVwYwYqCfSpSvRvRrKdHiYdPiVwSgFkSdKfPwSaLwIdFqVaEdAdSaEpYrYgPhAgRgYtQhSgHgLkMiLkAtVqGaHaSdEhPpGvDqCwGrGiIfLtRdCdQpHrGtVtVqGfItVfSdTgGgGdNpGrLmVtGiFgArDgVdRnDvLvLpWcLsDnEdEd
SGAIYVGNYRVVNRHLATHNDWANLVWEDSSRDLLVSSTTAQGCDTIARCDCQTGVYYCSSRRKHYPVSFSKPSLIFVEASEYYPARYQSHLMLAVGHSEPGDCGGILRCQHGVVGIVSTGGNGLVGFADVRDLLWLDEE
7H34_2_k12
0
-3.8
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5288834
P51570
[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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HHAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGAASLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYE...
6Q3X_1_k12
0
-3
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444205
P20261
[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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DVSFRLSGADPRSYGMFIKDLRNALPFREKVYNIPLLLPSVSGAGRYLLMHLFNYDGKTITVAVDVTNVYIMGYLADTTSYFFNEPAAELASQYVFRDARRKITLPYSGNYERLQIAAGKPREKIPIGLPALDSAISTLLHYDSTAAAGALLVLIQTTAEAARFKYIEQQIQERAYRDEVPSLATISLENSWSGLSKQIQLAQGNNGIFRTPIVLVDNKGNRVQITNVTSKVVTSNIQLLLNTRN
6LOZ_1_k12
0
-4.5
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s736
O75874
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6B0Z_1_k12
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2Z26_1_k12
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5288845
P52046
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5WYB_1_k12
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836717
P35270
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5RZ9_1_k12
2
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64689
P53041
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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1DTU_1_k12
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5281
Q6P9V9
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7O8N_1_k12
0
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753
P0C0Y9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2UXK_1_k12
0
-3.2
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444205
P29474
[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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5TGV_2_k12
2
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753
Q43072
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8QAW_3_k12
0
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174
Q59523
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PQZ_1_k12
0
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s286
Q92Z29
[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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DLKLPRQRVDLVAPPFVHVHEQATKQGPKIMEFKLVVQEKKMVIDEKGTTFQAMTFNGSMPGPLMVVHEGDYVEVTLVNPATNTMPHNIDFHSATGALGGGALTLINPGEQVVLRWKATRTGVFVYHCAPGGPMIPWHVVSGMNGAVMVLPRDGLNDGHGHSLRYDRIYYIGEQDLYVPRDEKGNFKSYDSPGEAYSDTEEVMRKLTPTHVVFNGKAGALTGKNALNANVGENVLIVHSQANRDSRPHLIGGHGDYVWETGKFSNAPETGLETWFIRGGSAGAALYKFLQPGIYAYVTHNLIEAANLGATAHFKVEGKWN...
8RFY_3_k12
0
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5288834
Q9CII4
[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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2EJ2_2_k12
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8117
P26358
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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TDRLKGKVAIVTGGTLGIGLAIADKFVEEGAKVVITGRHADVGEKAAKSIGGTDVIRFVQHDASDEAGWTKLFDTTEEAFGPVTTVVNNAGIAVSKSVEDTTTEEWRKLLSVNLDGVFFGTRLGIQRMKNKGLGASIINMSSIEGLVGDPTQGAYNASKGAVRIMSKSAALDCALKDYDVRVNTVHPGPIKTPLVDDAEGAEEFFSQRTKTPMGHIGEPNDIAWICVYLASDESKFATGAEFVVDGGYTAQTDRLKGKVAIVTGGTLGIGLAIADKFVEEGAKVVITGRHADVGEKAAKSIGGTDVIRFVQHDASDEAGW...
7EJI_7_k12
0
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40424706
P25321
[ClH0][CH0][=CH1][CH0][Branch1][#Branch2][CH2][N@@+1][Branch1][C][H][Branch1][C][H][H][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][=N]
COc1ccc(Cl)cc1C[NH3+]
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GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFK...
5MHI_1_k12
2
-5.9
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s647
P11609
[C@H1][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][Branch2][Ring2][Ring1][NH0][Branch2][Ring1][=C][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C...
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCC[C@@H]1C[C@H]1CCCCCCCCCC
NdYaTwFkRkCkLkQwMkSkSwFdAaNaRlSpWdSiRwTiDwSiVwViWdLtGrDnLdQtTaHwRtWdSgNrDvSdAqTwIiSdFgTpKdPpWdSlQqGqKpLdSdNpQvQvWvEvKvLvQgHvMvFvQsVvYvRvVvSvFvTvRvDlIvQsEvLvVqKvMvMcSpPpKvEdDhYdPgIkEmIkQmLwSiAwGaCwEdMdAvSiEdStFwLiHwVmAdFiQpGnKhYtVfVwRiFdWdGdTqSaWiQdTgVdPpGpAhPdSvWvLcDvLvPvIrKvVvLrNrAvDpQnGvTvSsAvTvVvQvMcLcLgNpDpTvCrPvLv...
NYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQGKLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPKEDYPIEIQLSAGCEMASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGTSATVQMLLNDTCPLFVRGLLEAGKSDLEKQEWLSSVPLVCHVSGFYPKPVFLPNADETWYLQATQVEQSPQSLVVRQGENCVLQCNYSVTPDNHLRWFKQDTGKGLVSLTVLVDQKDKTSNGRYSATLDKDAKHSTLHITATLLDDTATYICVVGDRGSALGRLHFGAGTQLIV...
3TVM_2_k12
1
-9.6
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s200
P0DTC1
[OH0][=CH0][Branch2][Ring1][O][NH0][Branch1][S][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][CH1][=CH1][Ring1][=Branch2][CH2][CH0][=CH1][SH0][CH1][=CH1][Ring1][Branch1][CH2][NH0][CH0][=CH0][Branch1][=Branch2][NH0][Branch1][C][H][NH0][Ring1][=Branch1][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
CNc1ccc(N(Cc2ccsc2)C(=O)CN2NNc3ccccc32)cc1
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDcMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQqAqGpNnVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRfPpNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GCZ_2_k12
1
-7.5
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8184
Q58DA5
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCO
PdFdEdLpSwGdKfWkIfTwSfYkIkGfSkSpDdLlEqKqIcGdEaNqAhPqFpQvVwFgMwRgStIwEgFqDpDvKvEqSqKkViYwLtNwFtFwSgKdEdNpGrIdCiEdEiFdStLwImGwTgKhQdEpGdNqTwYtDwVtNdYtAqGaNtNkKiFkVgVfSpYdAdSdEnTfAwLtIkIiSwNmIwNgVqDgEpEvGrDdKiTmIiMmTiGtLiLiGgKnGlTdDdIdEdDvQvDsLvEvKvFrKvEvVvTcRvEvNvGvItPdEpEvNrImVdNgIsInEvRvDpDpChPdAd
PFELSGKWITSYIGSSDLEKIGENAPFQVFMRSIEFDDKESKVYLNFFSKENGICEEFSLIGTKQEGNTYDVNYAGNNKFVVSYASETALIISNINVDEEGDKTIMTGLLGKGTDIEDQDLEKFKEVTRENGIPEENIVNIIERDDCPA
1E02_1_k12
2
-6.3
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121231456
P30405
[NH0][Branch2][Ring1][#C][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][NH0][C@@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH2][CH2][Ring1][O][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=Branch2]
Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c2ccccc2)cc1
GdNfPwLkVkYkLfDwVkDdAwNqGnKhPtLlGgRmVwViLkEgLfKqAcDvVvVqPvKqTvAsEvNqFqRqAcLqCqTaGcEvKvGvFhGhYqKaGwSaTfFqHaRfVaIaPaSqFfMkCtQkAiGtDaFpTpNpHnNhGpTpGaGaKaStIpYvGgSrRwFaPaDqErNdFlTpLdKaHqVaGfPfGfVwLkSwMfAdNaAdGfPgNgTgNgGgSgQmFiFiItCtThItKrTpDrWvLcDrGvQpHiVhVtFtGiHgVtIpEdGcMsDvVsVrKvKvIvEnSvFqGaShKnSgGrRgTgSpKtKtImVgIrTnDhCm...
GNPLVYLDVDANGKPLGRVVLELKADVVPKTAENFRALCTGEKGFGYKGSTFHRVIPSFMCQAGDFTNHNGTGGKSIYGSRFPDENFTLKHVGPGVLSMANAGPNTNGSQFFICTIKTDWLDGQHVVFGHVIEGMDVVKKIESFGSKSGRTSKKIVITDCGQLS
5CCS_1_k12
1
-8.4
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7537503
P00760
[CH0][=CH0][Branch1][N][SH0][CH1][=CH0][Ring1][Branch1][CH2][NH0][Branch1][C][H][H][CH1][=CH1][CH0][Branch1][C][BrH0][=CH1][Ring1][=C]
NCc1csc2ccc(Br)cc12
IdVaGqGfYaTfCcGdAfNlTpVqPqYqQwVkSfLkNdSqGpYhHgFfCeGiGwSgLaIaNfSqQwWkVtVkSfAfAqHvCpYdKdSpGrIiQwViRwLgGrEdDfNqIqNvVdVdEdGdNrEiQdFiIfStAfSpKdSkIaVqHdPpSpYqNdSpNvTlLrNdNrDgImMiLmItKtLtKpSdAtAdSdLdNdSsRsVhAhSgIfSaLaPdTpSdCfAdSaAfGfTfQkCwLkIqSkGfWqGaNaThKdSlSpGdTgSdYtPgDrVgLmKtCiLdKiAkPtIwLhShDpSvSlCqKcSvAlYpPpGpQrIdTdSpNqMk...
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
4ABF_3_k12
2
-5.7
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445395
Q3YY94
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH0][Branch1]...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
IdTeIeIeSfAfSdQdTpGcNpAlRvRvVlAsEvAvLlRlDvDlLcLvAvAaKwLpNpVdKdLyVdNyAlGlDpYdKpFqKvQpIvAlSpEaKqLeLyIeVyVrTfSeTaQdGdEqGlEqPtPrEpEsAnVnAvLvHlKcFlLlFvSdKpKnAhPaKaLhEaNrTyAeFyAeVyFeSyLeGyDaSvSvYhEpFdFgCrQnSvGrKvDsFvDvSvKsLnAvEvLsGvGyEhRhLlLdDdRyVyDyAdDhVpEpYcQcAvAvAsSvEcWvRsApRvVcVsDvAsLdKhSlRvApPdVgVdAtTdGhApVdNaEdIdHdTpSa...
ITIISASQTGNARRVAEALRDDLLAAKLNVKLVNAGDYKFKQIASEKLLIVVTSTQGEGEPPEEAVALHKFLFSKKAPKLENTAFAVFSLGDSSYEFFCQSGKDFDSKLAELGGERLLDRVDADVEYQAAASEWRARVVDALKSRAPVVATGAVNEIHTSPYSKDAPLVASLSVNQKITGRNSEKDVRHIEIDLGDSGLRYQPGDALGVWYQNDPALVKELVELLWLKGDEPVTVEGKTLPLNEALQWHFELTVNTANIVENYATLTRSETLLPLVGDKAKLQHYAATTPIVDMVRFSPAQLDAEALINLLRPLTPRLYS...
6EFV_3_k12
1
-9.5
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s17
Q6DN04
[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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1VCU_1_k12
0
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177
P84751
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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6KX1_1_k12
0
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137088
P33038
[CH1][Branch1][Ring1][OH0][H][=CH1][OH0][H]
OC=CO
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3SWQ_1_k12
0
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43132044
Q9Y2J2
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5RZC_3_k12
2
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s1146
P95125
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CCCCCC=CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
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5XDQ_7_k12
1
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8117
Q5R5H1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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6FAJ_2_k12
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A7B555
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OCC(O)CO
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6NJZ_1_k12
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90655273
P11172
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OS(O)(O)CCN1CCOCC1
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3VWN_2_k12
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B3SRX5
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6K2O_3_k12
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s667
P0DTD1
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5YF1_4_k12
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174
Q23917
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5QIR_1_k12
0
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12388
Q9LN20
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCC
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ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
6GA1_9_k12
0
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444205
O57380
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4OGA_1_k12
0
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s681
G3XAP7
[CH2][C@H1][Branch1][N][OH0][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@@H1][Branch1][Branch1][OH0][SH0][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][=Branch1]
OC[C@H]1OC[C@H](OS(O)(O)O)[C@@H](OSO)[C@@H]1O
DdPlEcFpGvApGpGpPqWkEdMfRdEaRaLaGdTdGdGdFaGrNfVkCtLqYiQaHgRpEpLdDgLdKrIwAiIkKtSrCdRhLaEaLqSdTpKvNlRqEvRlWqCvHvEcIlQvIvMqKcKvLdNdHdApNlVaVkKhAfCdDdVdPdEpEpLwNdIcLgIhHhDnVhPtLmLtAtMtEgYdCaSpGqGaDfLqRvKvLvLlNpKpPlElNqClCfGaLaKaEpSqQvIlLlSlLvLcSvDrIcGvSvGqIcRvYvLcHvEvNqKqIwIaHaRqDqLlKaPrEnNqIwVgLwQhDcVvGpGhKdIiIrHtKyIgIyDd...
DPEFGAGGPWEMRERLGTGGFGNVCLYQHRELDLKIAIKSCRLELSTKNRERWCHEIQIMKKLNHANVVKACDVPEELNILIHDVPLLAMEYCSGGDLRKLLNKPENCCGLKESQILSLLSDIGSGIRYLHENKIIHRDLKPENIVLQDVGGKIIHKIIDLGYAKDVDQGELCTEFVGTLQYLAPELFENKPYTATVDYWSFGTMVFECIAGYRPFLHHLQPFTWHEKIKKKDPKCIFACEEMSGEVRFSSHLPQPNSLCSLIVEPMENWLQLMLNWDPQQRGGPVDLTLKQPRCFVLMDHILNLKIVHILNMTSAKIIS...
5EBZ_6_k12
0
-4
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s39
Q97UL5
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][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][R...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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LKSVTVSAPSNIAVVKYWGKRGDERLNLPLNNSLSITLDDQLSVITKVTLNDKNIVIVNDRILSEDEMKEYAGRVLDTFKKIVGKEFHVKVESKSKFPINAGLASSAAGIAALAFSLNELLELNLKSEELSKIARLGSGSACRSMFGGFVVWNKGEREDGEDSYCYQIFRHDYWSELVDIIPILSEKEKKISSRKGMIRSAETSELMECRLKYIEKTFNEVIEAIRNRDEKKFYYLMMRHSNSMHAVILDSWPSFFYLNDTSIRIMEWIHDYGKAGYTFDAGPNPHIFTTERNIGDILEFLKSLEIKRIIVSKVGDGPKV...
5GME_3_k12
1
-7.9
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446996
P15121
[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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NEQCSPQQRTTRISGRDGLCVDVYGALTADGSRVILYPCGQQQNQQWTFYPDNTIRSLGKCLATSALSSGSNVVITNCDYLRYDDGWMVSSSGTMMNKSSHLVLTANAATSRTNLTGENNVFAAKQAWRIGNYVEPIVTTIIGLRHMCLEATDNDTNVWLESCVKNKTKQYWALYSDDTIRVNNNRNLCVSSSTDSSSKLIVIRRCDGSINQRWVFTPQGTISNPGYEAVMDVAQNDVYLKKIVLSSATDKGNGQQWTVFY
4ZBV_8_k12
0
-4.7
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24139
P33182
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6GVP_5_k12
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311
O75469
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6T7Q_2_k12
2
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s715
P74102
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7ZIA_1_k12
1
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6932062
P14324
[NH0][Branch1][#C][CH0][=Branch1][C][=OH0][OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring2][Ring1][#Branch1][Ring1][=Branch1]
O=C(O)[C@H]1Cc2ccccc2N1C(=O)OCc1ccccc1
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3N46_1_k12
1
-7.4
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8172
Q9H7E2
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
KdMdWdKdPfGqDaEwCwFwAfLqYdWpEpDpNrKdFtYaRiAwEtVfEhAaLaHdSpSvGrMqTwAtVwViKaFgIpDpYpGrNdYiEdEiVgLgLpSvNrIiKgPhId
KMWKPGDECFALYWEDNKFYRAEVEALHSSGMTAVVKFIDYGNYEEVLLSNIKPI
3PMT_1_k12
0
-3.8
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8117
B9L1A9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
GdLdVdPdRqGpSpMaGaFlKlVvKlLlElKvRlRcNvAvIqNvTfCqLaCaIeGeLaDqPaDaEpKvDlIlEvNvFqMvKvNvEcKvEvNvNvYnNpNqIlKvKvNlLlKpEdKpYcIlNvNvVaSdIpKpKsDvIvLlLnKdArPlDvNcIcIvRvEpEvKvSvEcEnFsFlYnFsFlNlHsFlClFsYsIlIcNvElTaNvKsYlAhLqTeFyKeMyNeFvAvFrYqIpPpYvGhScVsGsIvDsVsLlKlNrVsFlDrYsLcYsEvLvNsIhPaTyIeLyDeMdKqIdNdDdIdGqNvTvVcKlNvYvRlKcFcIq...
GLVPRGSMGFKVKLEKRRNAINTCLCIGLDPDEKDIENFMKNEKENNYNNIKKNLKEKYINNVSIKKDILLKAPDNIIREEKSEEFFYFFNHFCFYIINETNKYALTFKMNFAFYIPYGSVGIDVLKNVFDYLYELNIPTILDMKINDIGNTVKNYRKFIFEYLKSDSCTVNIYMGTNMLKDICYDEEKNKYYSAFVLVKTTNPDSAIFQKNLSLDNKQAYVIMAQEALNMSSYLNLEQNNEFIGFVVGANSYDEMNYIRTYFPNCYILSPGIGAQNGDLHKTLTNGYHKSYEKILINIGRAITKNPYPQKAAQMYYDQI...
3N34_3_k12
0
-3.8
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38989031
P06737
[CH0][Branch1][N][C@H1][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][OH0][H][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][=C]
NC[C@H](O)c1ccc(F)cc1
VdIvDvAcIvNvSvGvAhTaLlKvDvIvNcAvIdPpDpDvMvMlDvDvIlYvSvYvAlYvDvFcYvNvKvGvRvIlEvEvAnElVvFsFlRvFvLvCcIrYrDpFvYlNdVlDvYsIlMqGsLnAlAvIsYcQvIvKvElQvFlQvQvAsAlDvLsYlAvVsAsFcAvLsGdKdNqDdYlTpPsVlFqHvTnGlQvCsQcLvRsLvKvAnPnLvKsAsKlEvCsFlEvLvVcIlQvHrSpNpDdEvKvLsKnIvKvAsQvSvYsLvDvApIrQdGdSlIvSvTlAvVvIvDpAvIvNpApTaLcKlDvIvNpAvIdPpDp...
VIDAINSGATLKDINAIPDDMMDDIYSYAYDFYNKGRIEEAEVFFRFLCIYDFYNVDYIMGLAAIYQIKEQFQQAADLYAVAFALGKNDYTPVFHTGQCQLRLKAPLKAKECFELVIQHSNDEKLKIKAQSYLDAIQGSISTAVIDAINATLKDINAIPDDMMDDIYSYAYDFYNKGRIEEAEVFFRFLCIYDFYNVDYIMGLAAIYQIKEQFQQAADLYAVAFALGKNDYTPVFHTGQCQLRLKAPLKAKECFELVIQHSNDEKLKIKAQSYLDAI
7NRG_4_k12
2
-6
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1701
Q9I685
[CH0][Branch1][=Branch2][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][FH0][=CH1][CH1][=CH0][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][#C]
NCCc1ccc(S(=O)(=O)F)cc1
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AGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNE...
8CFQ_2_k12
2
-5.1
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753
A7LXU3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HHAADYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLRDNFIGSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDAVHGQNNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAPCIAVCRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVAGKNKVAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGVSTVMISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPAGSDYSYSVKASILAGLDMIM...
6JGE_1_k12
0
-3.1
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71552
Q2FXB0
[CH2][Branch1][=Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCC=O
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MSHYKSNVRDQVFNLFEVFGVDKVLGADKFSDLDADTAREMLTEIARLAEGPIAESFVEGDRNPPVFDPETHTVTLPEGFKKSMRALFDGGWDKVGLAEHLGGIPMPRALQWALIEHILGANPAAYMYAMGPGMSEIFYNNGTDEQKKWATIAAERGWGATMVLTEPDAGSDVGAGRTKAVQQPDGTWHIEGVKRFITSADSDDLFENIMHLVLARPEGAGPGTKGLSLFFVPKFHFDHETGEIGERNGVFVTNVEHKMGLKVSATCELSLGQHGIPAVGWLVGEVHNGIAQMFDVIEQARMMVGTKAIATLSTGYLNAL...
6LQ7_2_k12
2
-5.7
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5950
P43317
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6U83_1_k12
0
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135074
Q9L6V3
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2VNH_1_k12
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A0KLG5
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6A2R_1_k12
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6998
P0A390
[CH0][Branch1][Ring1][CH1][=OH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][Branch2][OH0][H]
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4JZ6_1_k12
0
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81860
P50388
[CH2][Branch1][#Branch1][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
CCOCCOCCOCCOC
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4HA4_4_k12
0
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44224006
P04058
[CH0][Branch2][Branch1][C][CH2][C@@H1][Branch2][Ring2][O][C@@H1][Branch2][Ring2][Branch1][C@@H1][Branch2][Ring1][#C][CH2][OH0][C@@H1][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][Ring1][S][OH0][H][OH0][H][OH0][H][=CH1][CH1...
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3IQZ_1_k12
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6JAL_1_k12
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5RC6_2_k12
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174
Q71U34
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6DFX_2_k12
0
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s212
P11712
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KLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMRSIEDCVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTD...
6VLT_2_k12
2
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174
P40732
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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TFDEVILPVYAPADFIPVKGKGSRVWDQQGKEYIDFAGGIAVTALGHCHPALVEALKSQGETLWHTSNVFTNEPALRLGRKLIDATFAERVLFMNSGTEANETAFKLARHYACVRHSPFKTKIIAFHNAFHGQSLFTVSVGGQPKYSDGFGPKPADIIHVPFNDLHAVKAVMDDHTCAVVVEPIQGEGGVQAATPEFLKGLRDLCDEHQALLVFDEVQCGMGRTGDLFAYMHYGVTPDILTSAKALGGGFPVSAMLTTQEIASAFSTYGGNPLACAVAGATFDIINTPEVLQGIHTKRQQFVQHLQAIDEQFDIFSDIRG...
4JF1_2_k12
0
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444205
P03366
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3BJM_2_k12
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6503
P0DTC1
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NC(CO)(CO)CO
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7H94_3_k12
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444205
P06276
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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DIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVN...
5K5E_1_k12
0
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753
P32951
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SMTHYDVVVLGAGPGGYVAAIRAAQLGLSTAIVEPKYWGGVCLNVGCIPSKALLRNAELVHIFTKDAKAFGISGEVTFDYGIAYDRSRKVAEGRVAGVHFLMKKNKITEIHGYGTFADANTLLVDLNDGGTESVTFDNAIIATGSSTRLVPGTSLSANVVTYEEQILSRELPKSIIIAGAGAIGMEFGYVLKNYGVDVTIVEFLPRALPNEDADVSKEIEKQFKKLGVTILTATKVESIADGGSQVTVTVTKDGVAQELKAEKVLQAIGFAPNVEGYGLDKAGVALTDRKAIGVDDYMRTNVGHIYAIGDVNGLLQLAHV...
7KMY_1_k12
0
-3.4
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311
P41595
[C@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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RPRMVDVTEKPETFRTATAEAFVELTEEALSALEKGGVGKGDPLVVAQLAGILAAKKTADLIPLCHPLPLTGVEVRVELLKAEKRVRIEATVKTKAETGVEMEAMTACAVAALTVYDMLKAASKGLVISQVRLLHKAGGKSGEWRRQDGRPRMVDVTEKPETFRTATAEAFVELTEEALSALEKGGVGKGDPLVVAQLAGILAAKKTADLIPLCHPLPLTGVEVRVELLKAEKRVRIEATVKTKAETGVEMEAMTACAVAALTVYDMLKAASKGLVISQVRLLHKAGGKSGEWRR
3JQM_3_k12
2
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s22
Q46927
[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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SVVISDAWRQRFGGTARLYGEKALQLFADAHICVVGIGGVGSWAAEALARTGIGAITLIDMDDVCVTNTNRQIHALRDNVGLAKAEVMAERIRQINPECRVTVVDDFVTPDNVAQYMSVGYSYVIDAIDSVRPKAALIAYCRRNKIPLVTTGGAGGQIDPTQIQVTDLAKTIQDPLAAKLRERLKSDFGVVKNSKGKLGVDCVFSTEALVYPQSDGTVCAMGFGAATMVTATFGFVAVSHALKKMMAKAARQ
4YED_1_k12
1
-8.9
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679
P36639
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV
5FSM_3_k12
0
-1.6
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s197
Q09788
[C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][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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SETERTLVIIKPDAVVRGLIGEIISRFEKKGLKIVGMKMIWIDRELAEKHYEEHREKPFFKALIDYITKTPVVVMVLEGRYAVEVVRKMAGATDPKDAAPGTIRGDFGLEVSDAICNVIHASDSKESAEREISLFFKPEELFEYPRAADWFYKK
2DXD_1_k12
1
-8
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8172
P51763
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4JK4_4_k12
0
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176
Q9HKI3
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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6YRH_2_k12
0
-2.1
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s694
P06745
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CCCC(=O)NC1NN=C(S(N)(=O)=O)S1
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7JO1_1_k12
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Q04830
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Q9ULW8
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90655273
P14315
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176
P00959
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7CXX_1_k12
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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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3O2A_1_k12
0
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15759
Q9Y5F6
[CH0][Branch1][Ring2][CH2][CH2][CH3][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch2][NH0][Branch1][C][H][H]
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1OWY_1_k12
2
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753
P04058
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7B38_1_k12
0
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439292
P03369
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4ZAS_2_k12
1
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15479857
Q96S44
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][CH0][=Branch1][=Branch1][=CH1][CH1][=CH1][Ring1][=Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][S][C@@H1][CH2][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Ring1][Branch2][=OH0][CH0][Ring2][Ring1][C][=OH0]
Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O
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EPAPEAEALAAARERSSRFLSGLELVKQGAEARVFRGRFQGRAAVIKHRFPKGYRHPALEARLGRRRTVQEARALLRCRRAGISAPVVFFVDYASNCLYMEEIEGSVTVRDYIQSTMETEKTPQGLSNLAKTIGQVLARMHDEDLIHGDLTTSNMLLKPPLEQLNIVLIDFGLSFISALPEDKGVDLYVLEKAFLSTHPNTETVFEAFLKSYSTSSKKARPVLKKLDEVRLRG
7SZA_1_k12
1
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448032
E1ACQ4
[CH2][Branch1][=N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCOCCOCCOCCOCCOCCOCCOCCO
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NNMNVIIADDHPIVLFGIRKSLEQIEWVNVVGEFEDSTALINNLPKLDAHVLITDLSMPGDKYGDGITLIKYIKRHFPSLSIIVLTMNNNPAILSAVLDLDIEGIVLKQGAPTDLPKALAALQKGKKFTPESVSRLLEKISAGGYGDKRLSPKESEVLRLFAEGFLVTEIAKKLNRSIKTISSQKKSAMMKLGVENDIALLNYLSSVNNMNVIIADDHPIVLFGIRKSLEQIEWVNVVGEFEDSTALINNLPKLDAHVLITDLSMPGDKYGDGITLIKYIKRHFPSLSIIVLTMNNNPAILSAVLDLDIEGIVLKQGAPT...
5O8Y_1_k12
2
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9818005
P11172
[C@@H1][Branch1][O][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][=Branch2]
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5T7E_2_k12
2
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2093
P29373
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CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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4YDA_1_k12
1
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5313575
P04191
[OH0][Branch2][Ring1][Ring2][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][CH2][C@H1][Branch1][#Branch1][OH0][CH0][=Branch1][C][=OH0][CH3][CH2][OH0][CH0][=Branch1][C][=OH0][CH3]
CC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(C)=O
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5XAB_1_k12
0
-3.8
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8117
Q00022
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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QTVDDFKNLMYKMQETRRAIVFALLNEKDLTKDDVEILKRAYEKLTDNFQREMCTLTTKLSVNIGDETRGLEKDLKYLDALMNIRREEPNLLWPIIMSRVDLFSILANYHPKGKETFLKEYEDTVKFLKTFISSEAITGKKPIFITDWDGTMKDYCSQYATNLQPVYSAVGMTRFAASFTRISAVLTAGPLRGPGILDLTAMPIDGPVMFSGSWGREWWLSGKRVVHQDGITDEGFNALQRLDDEMKDLLHTSPFALVGSGVQRKVDRLTLGVQTVCHHVTSELSNRYQMAVKERMHNSQILVFDPSTELEVEVVAHNSG...
5E0O_1_k12
0
-4.2
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s693
O58403
[NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][Branch1]
C[C@H]1NC=C(COP(=O)(O)O)C(CN)=C1O
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3NU7_1_k12
2
-7
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s748
B0YN54
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HLLKPLPADKQIETGPFLEAVSHLPPFFDCLGSPVFTPIKADISGNITKIKAVYDTNPAKFRTLQNILEVEKEMYGAEWPKVGATLALMWLKRGLRFIQVFLQSICDGERDENHPNLIRVNATKAYEMALKKYHGWIVQKIFQAALYAAPYKSDFLKALSKGQNVTEEECLEKIRLFLVNYTATIDVIYEMYTQMNAELNYKV
4H2Z_2_k12
1
-8.3
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753
Q9UR08
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EDWLTFQKKHITNTRDVDCDNIMSTNLFHCKDKNTFIYSRPEPVKAICKGIIASKNVLTTSEFYLSDCNVTSRPCKYKLKKSTNKFCVTCENQAPVHFVGVGSC
3HG6_1_k12
0
-3
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445184
P30379
[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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VNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPG...
6WYD_4_k12
0
-4
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753
P02945
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5FBC_1_k12
0
-3.2
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