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
11036532
P31645
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH1][CH2][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
GdSvQcGpEdRdEaTaWdGdKdKpVvDlFlLlLlSlVlIlGlYqAlVfDaLvGcNlVqWfRvFlPlYlIlCqAlQvNqGqGfGqAvFlLvLvPlYlTvIvMlAcIlFlGaGlIlPlLlFlYlMlElLlAlLlGlQqYqHpRlNaGaClIqSvIvWcRlKfIfCfPnIlFqKsGlIlGsYqAlIlCvIlIlAlFlYlIvAlSqYqYlNcTlIlMlAlWlAlLvYvYlLlIvSqSlFpTdDpQaLrPqWlTqSdCqKpNdSpWqNhTdGpNlCeTdNhYpFvSdEdDpNpIdTdWhTdLpHpShTdSyPsAlEcEsFcYvTq...
GSQGERETWGKKVDFLLSVIGYAVDLGNVWRFPYICAQNGGGAFLLPYTIMAIFGGIPLFYMELALGQYHRNGCISIWRKICPIFKGIGYAICIIAFYIASYYNTIMAWALYYLISSFTDQLPWTSCKNSWNTGNCTNYFSEDNITWTLHSTSPAEEFYTRHVLQIHRSKGLQDLGGISWQLALCIMLIFTVIYFSIWKGVKTSGKVVWVTATFPYIALSVLLVRGATLPGAWRGVLFYLKPNWQKLLETGVWIDAAAQIFFSLGPGFGVLLAFASYNKFNNNCYQDALVTSVVNCMTSFVSGFVIFTVLGYMAEMRNED...
6AWN_4_k12
2
-6.3
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8172
P59071
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
SdLvLvEvFlGqKvMlIlLcEvElTaGvKdLgAlIpPpSlYqSqSfYfGaCqYfCrGhWpGnGhKfGaTdPqKdDdAqTlDsRvClCrFvVqHlDvCvClYvGvNvLpPpDvCdNdPlKvSdDdRdYfKdYwKdRaVdNvGhAaIiVgCtEdKdGdTdSpCrEnNrRsIsCvEvCsDsKsAsAsAsInCsFcRnQvNvLvNpTvYrSdKpKvYgMgLnYnPdDpFvLvCrKdGdEgLdKdCd
SLLEFGKMILEETGKLAIPSYSSYGCYCGWGGKGTPKDATDRCCFVHDCCYGNLPDCNPKSDRYKYKRVNGAIVCEKGTSCENRICECDKAAAICFRQNLNTYSKKYMLYPDFLCKGELKC
1Y38_2_k12
0
-4.4
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3776
P27809
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG
1Z5P_2_k12
0
-3.3
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8117
Q99640
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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s616
P07339
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2O9J_1_k12
1
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12388
O06417
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCC
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6G7I_1_k12
0
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446996
Q04771
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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5J51_3_k12
2
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174
Q84P54
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6G48_1_k12
0
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445184
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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1HGD_2_k12
0
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174
P31941
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5TD5_1_k12
0
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s790
P04058
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6FLD_3_k12
1
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176
Q8C9A2
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2F7A_2_k12
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81462
Q812G0
[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
GdNaPaPaAwEdVkSdTwSpLqKdVfYdQpGpHqTdLpEvKcTqYvMvGqEnDfFkFgWwArIaTfPdTaAaGfDiYkIiLkFtKfFgDpKdPfVfNaVfEfSkYkLkFwHaSkGaNdQdEvHgPlGvAqIaLqLdNqTkTfVkDkVfLaPaLpKdSqDdSwEvIdSdKpEvTqKvDvKqRaLdEpDvGrYiFgRrIdGwKgFdEdYsGrVmAiEiGdIgVdDpPrGrLsNpPrItSrAmFiRmLiSgVrIhQhNtSdArVhWrAmIiLtNrEhIiHdItKhKgVdTdSd
GNPPAEVSTSLKVYQGHTLEKTYMGEDFFWAITPTAGDYILFKFDKPVNVESYLFHSGNQEHPGAILLNTTVDVLPLKSDSEISKETKDKRLEDGYFRIGKFEYGVAEGIVDPGLNPISAFRLSVIQNSAVWAILNEIHIKKVTS
7VMT_1_k12
0
-3.9
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
8200
Q56693
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
LdDkWdVkDpGlRhPdAdAdEdLdSdVpRqDwRvGcLnAvYpGlDaGwLaFkEdTkLfAwVqRaAqGlTaPtRfLlLlEvRlHrLlAvRqLrEvEvGvCcRvRlLsAvIqPpLdDpTsAvAvLvRsQvEsLrLsAnFvCsAnAvLvGrDgGaViAkKmLwIiVkThRqGtEgGdLdRdGpYdAdPsPdAdEdAgSdPiRmRiImLiSdGgSdPhRaPdAdYdPdEcRcHqWvQvQwGnVaReLaFeAaCfRpTqRaLwAeEfQaPqLsLcAwGqLhKrHtLrNpRlLvEsQlVvLvArRvAvEpWdSdDdApGrHgApEw...
LDWVDGRPAAELSVRDRGLAYGDGLFETLAVRAGTPRLLERHLARLEEGCRRLAIPLDTAALRQELLAFCAALGDGVAKLIVTRGEGLRGYAPPAEASPRRILSGSPRPAYPERHWQQGVRLFACRTRLAEQPLLAGLKHLNRLEQVLARAEWSDAGHAEGLMLDVHERVVEGVFSNLLLVLDGTLVAPDLRRCGVAGVMRAELLERAEGIGVPLAIRDVSMAELATADEVFLCNSQFGIWPVRALDEHVWPVGELTRKLQDQLRDDLDFLDWVDGRPAAELSVRDRGLAYGDGLFETLAVRAGTPRLLERHLARLEEGC...
2Y4R_2_k12
0
-3.7
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174
P80188
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdScQqAqWqQaPqGfVdAwMdPdNvLvYlKlMpQdRqMfLaLaEdKdCfDdLaQpNcYqGvDpSfAaTdLaPdKpGpIdMdMpNlVlAsKnYlTlQsLvClQsYvLvNlTpLaTlLaAaVfPaYpNqMaReVeIeHeFeGpAqGaSdDpKvGqVeAgPnGnTqAvVnLvRcQvWaLePpTpGpThLqLyVeDySeDyLcNdDhFhVdSyDpAhDpSyTyLdIhGrDfCvAlTqVkHdTkApNaKaWhDqLeIyIeSyDpMdYdDdPcKvTlKpNdVpTvKdEdNqDdSfKdEdGrFvFvTvYvIvCvGvFcIcQlQpKh...
SSQAWQPGVAMPNLYKMQRMLLEKCDLQNYGDSATLPKGIMMNVAKYTQLCQYLNTLTLAVPYNMRVIHFGAGSDKGVAPGTAVLRQWLPTGTLLVDSDLNDFVSDADSTLIGDCATVHTANKWDLIISDMYDPKTKNVTKENDSKEGFFTYICGFIQQKLALGGSVAIKITEHSWNADLYKLMGHFAWWTAFVTNVNASSSEAFLIGCNYLGKPREQIDGYVMHANYIFWRNTNPIQLSSYSLFDMSKFPLKLRGTAVMSLKEGQINDMILSLLSKGRLIIRENNRVVISSDVLVNNENL
8OV1_2_k12
0
-2.5
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259994
A4VND8
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
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5LO9_2_k12
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8172
P54322
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5UP9_1_k12
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90655273
Q04771
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OS(O)(O)CCN1CCOCC1
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5M8D_3_k12
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8117
Q95M18
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6AOM_2_k12
0
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9547215
P05024
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][C@H1][CH2][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@][Ring1][=Branch2][Branch1][Ring1][OH0][H][CH2][CH2][C@@H1][Ring1][Branch2][CH0][=CH1][OH0][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][#Branch1]
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
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KERDMDELKKEVSMDDHKLSLDELHRKYGTDLSRGLTPARAAEILARDGPNALTPPPTTPEWVKFCRQLFGGFSMLLWIGAILCFLAYGIQAATEEEPQNDNLYLGVVLSAVVIITGCFSYYQEAKSSKIMESFKNMVPQQALVIRNGEKMSINAEEVVVGDLVEVKGGDRIPADLRIISANGCKVDNSSLTGESEPQTRSPDFTNENPLETRNIAFFSTNCVEGTARGIVVYTGDRTVMGRIATLASGLEGGQTPIAAEIEHFIHIITGVAVFLGVSFFILSLILEYTWLEAVIFLIGIIVANVPEGLLATVTVCLTLT...
7DDL_4_k12
1
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867
Q3Z5M9
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O=C(O)CC(=O)O
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4AZD_1_k12
0
-3.1
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Q46E80
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3S55_1_k12
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5232593
P13578
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2W8X_2_k12
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753
947590
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
DdQdMdIdSdHlRvEvLvWlAvKvIlAvNvSvIlNvDvIlNvEvYvLlKvVlYlEvHlAlVlSvSlYlTvQvMlYlQvDlFvSvAvVlLvSvScLqAvGvWqIwSaPqGdGdNpDvGsNqSwViKkLgQqVlNvSvLsKlKvAsLlEvEvLsKvEvKvYqKpDpKcPaLsYpPdArNdNdTfVaSaQpEvQvAqNvKvWvLcTvEvLlGpGvTqIqGwKdVwSdQdKdNdGnGgYiVtVtSgIgNdMcTvPlIsDvNvMlLnKvSlLsDvNvLqGpGdNdGsEmVdViLgDgNpAvKvYvQvAvWsNvAvGsFnSvAvEs...
DQMISHRELWAKIANSINDINEYLKVYEHAVSSYTQMYQDFSAVLSSLAGWISPGGNDGNSVKLQVNSLKKALEELKEKYKDKPLYPANNTVSQEQANKWLTELGGTIGKVSQKNGGYVVSINMTPIDNMLKSLDNLGGNGEVVLDNAKYQAWNAGFSAEDETMKNNLQTLVQKYSNANSIFDNLVKVLSSTISSDQMISHRELWAKIANSINDINEYLKVYEHAVSSYTQMYQDFSAVLSSLAGWISPGGNDGNSVKLQVNSLKKALEELKEKYKDKPLYPANNTVSQEQANKWLTELGGTIGKVSQKNGGYVVSINMT...
8V5E_2_k12
0
-2.5
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
P31133
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
TdAdPdApGqFkQaLfEqRaVkVeIkLeSwReHfGfVqRfAaPaTqKdMcTdQpTvMnRqDqVqTfPpHdQdWdPdEdWdPpVdKpLrGpYaIqTdPpRlGrElHlLlIlSlLlMvGlGlFaYvRlEqRvFcQcQvQrGpLlLaPdKdDpNdCaPgTdPqDlAaVeYaVeWeAfDwVlDdQnRrTlRlKsTsGsEvAsFsLcAcGnLnAgPnQpCdDpLyAhIyHdHyQdQpNdTsQvQaAgDdPcLlFqHqPvVlKsAnGpIlCdSaMdDdKpSvQvVlHlAvAlVlEcKvQlAvGvThPhIqEqTvLvNvQvRvYqQv...
TAPAGFQLERVVILSRHGVRAPTKMTQTMRDVTPHQWPEWPVKLGYITPRGEHLISLMGGFYRERFQQQGLLPKDNCPTPDAVYVWADVDQRTRKTGEAFLAGLAPQCDLAIHHQQNTQQADPLFHPVKAGICSMDKSQVHAAVEKQAGTPIETLNQRYQASLALMSSVLDFPKSPYCQQHNCDFSQAMPSRLAINDDGNKVALEGAVGLASTLAEIFLLEHAQGMPKVAWGNIHTEQQWNSLLKLHNAQFDLMSRTPYIAKHNGTPLLQTIAHALGSNITSRPLPDISPDNKILFIAGHDTNIANISGMLGMTWTLPGQ...
4ARS_1_k12
0
-3
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
A2RJT9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdNvLvYvFvQvGvHvMvDlRvLvIlTlLvVlVlSlYvSlIlAlFlSlIlFlAlLvAlTlMcAcVlVlYlGpKdWpLlYlYlFvEvIcDvFvLvNvIlPcDvLlAqDvMhTdKpDvElIlKvRqNqYsDvVqLlIsTvYvLlSdPpFpYdDpGdAfLrHdLrPpTpLwDaMaSdTpNlGrRsIqAlFsVvDlVvKsNvIvLnVvKvIsQvYvVvMsYvAvTsIvMcIsAnVvIvGsGvIvYvLcLvKvKvKvNhEqKcFsLlLvHsGsSlIvLsTsIlIvFpPpIcAvLvMvLvPvIcAvIvNpFpEpKvSvFvVlLvFv...
ENLYFQGHMDRLITLVVSYSIAFSIFALATMAVVYGKWLYYFEIDFLNIPDLADMTKDEIKRNYDVLITYLSPFYDGALHLPTLDMSTNGRIAFVDVKNILVKIQYVMYATIMIAVIGGIYLLKKKNEKFLLHGSILTIIFPIALMLPIAINFEKSFVLFHKLLFSNDYWVFDPEKDPIILMLPEEFFMHAACAILLFILGGSILCYSLYRYLVKKKRMS
7B0Q_3_k12
0
-3.2
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12374
P14350
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][CH2][OH0][H]
OCCCCCCO
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4E7I_2_k12
0
-4.2
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s85
O68718
[C@H1][C@H1][Branch2][Ring1][=C][OH0][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][CH3][H][C@H1][Ring1][=C][OH0][H][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][N][OH0][C@][Branch2][Ring...
CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@]4(O[C@@H]23)O[C@H]([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O
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TSVEKFLIEKFGSVSDLMQLSEGEESRAFSFDVGGRGYVLRVNSCADGFYKDRYVYRHFASAALPIPEVLDIGEFSESLTYCISRRAQGVTLQDLPETELPAVLQPVAEVMDAIAAADLSQTSGFGPFGPQGIGQYTTWRDFICAIADPHVYHWQTVMDDTVSASVAQALDELMLWAEDCPEVRHLVHADFGSNNVLTDNGRITAVIDWSEAMFGDPLYEVANIFFWRPWLACMEQQARYFERRHPELAGSPRLRAYMLRIGLDQLYQSLVDGNFDDAAWAQGRCDAIVRSGAGT
3W0N_2_k12
2
-7
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756112
A6T6Z0
[CH1][=CH1][CH1][=CH0][CH0][=Branch1][=Branch2][=CH0][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH1][CH0][=Branch1][C][=OH0][NH0][Branch1][=N][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH1][Ring1][Branch2][C@H1][Ring2][Ring1][C][CH2][CH1][=CH2]
C=CC[C@H]1c2cccc(C(=O)O)c2C(=O)N1c1cccc(OC)c1
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YPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR
5LCH_1_k12
1
-9.5
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5288834
P13280
[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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IRCFITPDITSKDCPNGHVCYTKTWCDAFCSIRGKRVDLGCAATCPTVKTGVDIQCCSTDNCNPFPT
4AEA_1_k12
0
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8117
P04050
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4ALQ_1_k12
0
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8117
Q9HVZ9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7A6P_2_k12
0
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176
P08709
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
GdNqLqTaGpKaTeAeLeVqTaGpAcSlRfGfIlGsRvAlIlAlElKvLvGlYlAnGhAyLaVyAeVqHeYdAaTpGsAvDvAsAsAvEvVsAqEvSsIsEvKvDnGpGgRhAyFdTyVaKhAfEdLfGlVdPpGcDrVlDvVsLrFlEvGrLqEqRvGvLcKcEvRvTpGvAgTsDaLhDaIeLyVeNlNdAdGaVdMfAfMfGdAaPlEvEpVdTdPpEvMnFlDsRsMrMlArVnNlAaKvArPlFvFvInVvQvRvAnLvSvVrMyPaDqGqGgReIyIeNyVeSaSaGcLcTcRqVpApSdPrDrQgVvTsYnGn...
GNLTGKTALVTGASRGIGRAIAEKLGYAGALVAVHYATGADAAAEVAESIEKDGGRAFTVKAELGVPGDVDVLFEGLERGLKERTGATDLDILVNNAGVMAMGAPEEVTPEMFDRMMAVNAKAPFFIVQRALSVMPDGGRIINVSSGLTRVASPDQVTYGMSKGALEQIALHFSRHLGSRRITVNSVAPGSTDNGSALFQIPEVRETLSQLSTFGEVAEPAAIADVVAFLASEDARWITGAFIDASGGTLLG
4KWH_3_k12
0
-3
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76003244
P41595
[OH0][Branch1][Branch1][CH1][=CH1][OH0][H][CH2][CH2][OH0][H]
OC=COCCO
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EEQGNKLHWAALLILMVIIPTIGGNTLVILAVSLEKKLQYATNYFLMSLAVADLLVGLFVMPIALLTIMFEAMWPLPLVLCPAWLFLDVLFSTASIWHLCAISVDRYIAIKKPIQANNSRATAFIKITVVWLISIGIAIPVPIKGIETNPNNITCVLTKERFGDFMLFGSLAAFFTPLAIMIVTYFLTIHALQKKAQTISNEQRASKVLGIVFFLFLLMWCPFFITNITLVLCDSCNQTTLQMLLEIFVWIGYVSSGVNPLVYTLFNKTFRDAFGRYITCNYRADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAA...
6DS0_3_k12
0
-3.3
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679
P27918
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFL...
5ALL_1_k12
0
-1.6
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174
P28720
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5LPO_2_k12
0
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172502
P63086
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1RYW_2_k12
1
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176
Q16539
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3OXV_3_k12
0
-1.8
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679
P00763
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSlEvDcMqLaNpPpNpYsEvDvLsLvIvRvKdSdNqHvNsFiLwViQgArGpNpVdQtLwRgVfIpGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDrCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
7GKM_1_k12
0
-2
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122633925
Q07820
[CH0][Branch2][Ring1][Ring2][SH0][CH2][CH2][CH0][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=OH0][=CH1][CH1][=CH0][Branch2][Ring2][=Branch2][NH0][Branch1][C][H][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][CH2][CH2][NH0][Branch2][Ring1][Ring1][CH0][=CH1][CH1][=CH0][Branch1][=B...
CC(C)(C)c1ccc(N2CCN(S(=O)(=O)Nc3ccc(SCCC(=O)Nc4ccccc4)cc3C(=O)O)CC2)cc1
DdEvLlYlRqQlSqLlEvIlIlSlRqYlLqRlEcQlAqTpGvAdKhDdTpKdPdMdGdRpScGsAvTlSsRvKlAlLnEvTlLcRvRpVvGlDvGvVlQcRvNvHcEvTvAvFlQvGvMvLcRvKvLlDvIdKaNdElDvDsVlKvSvLvSlRvVvMlIlHvVvFvSlDdGdVdTdNdWlGvRvIlVsTpLlIsSsFsGlAsFvVvAsKnHvLnKvTvIvNvQnEvSvCcIsEsPsLsAsEsSsIsTsDcVsLcVcRvTrKcRvDvWvLcVvKvQcRvGhWsDvGsFsVsEvFvFsHpVdAdEpDdEvLlYlRvQlSlLl...
DELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVAEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
6U67_1_k12
1
-9.5
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54670067
P03462
[CH0][=Branch1][C][=OH0][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][H][C@@H1][Branch1][=Branch2][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][Ring1][S]
O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
DdVaSeFdReLlSaGvAdDaPlSvSvYlGvMvFsIlKvDvLlRlNvAlLqPdHaTdEdKdVqYlNnIfPgLeLgLdPlSdVdSdGaAqGsRqYwLdLwMyHwLyFaNaYnDvGgNqTiIkTiVwAiVaDgVsTqNqVrYdItMaGwYiLdAqLpTqTeSiYeFgFeNpEdPpAvAsDvLrAnScQvYhVpFsRvSrArRpRyKyIhTyLqPpYhShGpNdYqEvRgLlQcIvAlAlGvKhPhRlEqKpIqPwIeGaLsPvAlLqDsTvAlIrSvTdLvLnHdYdDdSrTnAvAnAsGsAsLvLvVnLvIcQqTsThAvEv...
DVSFRLSGADPSSYGMFIKDLRNALPHTEKVYNIPLLLPSVSGAGRYLLMHLFNYDGNTITVAVDVTNVYIMGYLALTTSYFFNEPAADLASQYVFRSARRKITLPYSGNYERLQIAAGKPREKIPIGLPALDTAISTLLHYDSTAAAGALLVLIQTTAEAARFKYIEQQIQERAYRDEVPSSATISLENSWSGLSKQIQLAQGNNGVFRTPTVLVDSKGNRVQITNVTSNVVTSNIQLLLNTKNI
4JTP_2_k12
2
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45934310
P00491
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679
Q9NR97
[OH0][=S@][Branch1][C][CH3][CH3]
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7BC9_2_k12
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s575
Q5C9L7
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P23368
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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7ZSR_1_k12
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Q6E7K9
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5RWL_1_k12
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P38501
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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ATAAEIAALPRQKVELVDPPFVHAHSQVAEGGPKVVEFTMVIEEKKIVIDDAGTEVHAMAFNGTVPGPLMVVHQDDYLELTLINPETNTLMHNIDFHAATGALGGGGLTEINPGEKTILRFKATKPGVFVYHCAPPGMVPWHVVSGMNGAIMVLPREGLHDGKGKALTYDKIYYVGEQDFYVPRDENGKYKKYEAPGDAYEDTVKVMRTLTPTHVVFNGAVGALTGDKAMTAAVGEKVLIVHSQANRDTRPHLIGGHGDYVWATGKFNTPPDVDQETWFIPGGAAGAAFYTFQQPGIYAYVNHNLIEAFELGAAAHFKVT...
2PPA_1_k12
0
-2.9
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s629
P0A017
[OH0][Branch2][Ring1][#C][CH0][=CH0][Branch1][Ring1][CH2][CH3][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Ring1][=N][NH0][Branch1][C][H][H][CH2][CH2][CH2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H]
CCC1=C(OCCCOc2ccccc2CCC(=O)O)C(N)NC(N)N1
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MTLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRKK
6E4E_2_k12
1
-7.7
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s40
P00509
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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MFENITAAPADPILGLADLFRADERPGKINLGIGVYKDETGKTPVLTSVKKAEQYLLENETTKNYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGTGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHAPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAILANYSNPPAHGASVVATILSNDALRAIWEQELTDMRQRIQR...
1G7X_1_k12
2
-6.8
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679
Q939D2
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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3R16_1_k12
0
-2
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64960
P09874
[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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6NTU_5_k12
0
-4.3
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8172
P00519
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6HHZ_2_k12
0
-3.4
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4369116
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s163
P23458
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GYVPAVVIGTGYGAAVSALRLGEAGVQTLMLEMGQLWNQPGPDGNIFCGMLNPDKRSSWFKNRTEAPLGSFLWLDVVNRNIDPYAGVLDRVNYDQMSVYVGRGVGGGSLVNGGMAVEPKRSYFEEILPRVDSSEMYDRYFPRANSMLRVNHIDTKWFEDTEWYKFARVSREQAGKAGLGTVFVPNVYDFGYMQREAAGEVPKSALATEVIYGNNHGKQSLDKTYLAAALGTGKVTIQTLHQVKTIRQTKDGGYALTVEQKDTDGKLLATKEISCRYLFLGAGSLGSTELLVRARDTGTLPNLNSEVGAGWGPNGNIMTAR...
1N4V_1_k12
1
-13.5
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15906
B1MDL6
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRSITTFRTGTWDAYKNL
1G06_1_k12
0
-2.5
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679
P13254
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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HMKRIAIVGAGQSGLQLGLGLLAAGYEVTMFSNRTGEDIRRGKVMSSQCMFDTSLQIERDLGLDHWASDCPTVDGIGLAVPHPEQKGAKVIDWAARLNASAQSVDQRLKIPAWMDEFQKKGGELVFKDAGIDELEACTQSHDLTLVASGKGEISKLFERDAHKSPYDKPQRALALTYVKGMAPREPFSAVCFNLIPGVGEYFVFPALTTTGPCEIMVFEGVPGGPMDCWADVKTPEEHLARSKWILDTFTPWEAERCKDIELTDDNGILAGRFAPTVRKPVATLPSGRKVLGLADVVVLNDPITGQGSNNAAKCADTYLK...
7Z94_2_k12
0
-2
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444205
P63018
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7SI0_1_k12
0
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15906
P29719
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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1PQO_1_k12
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8172
P05656
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5DM5_1_k12
0
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s195
P9WNX1
[OH0][Branch2][Ring1][#C][CH0][=CH0][Branch1][Ring1][CH2][CH3][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Ring1][=N][NH0][Branch1][C][H][H][CH2][CH2][CH2][OH0][CH0][=CH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][N]
CCC1=C(OCCCOc2ccccc2CCC(=O)O)C(N)NC(N)N1
HdHdHdHwHfHlMaVeGeLeIeWaAeQdSeTpSqGfVfIqGfRdGpGlDeIgPpWdRdVfPvEvDvLvSvHvFvKcRvIvTqMaGqHeTeVeVeMeGeRvRsTvWlDvSsLdPdApSvApRqPpLpPpGnRyRaNaVeVyLeSdRcQdPpGpFdVdArEvGrAhEhVyVdGhSdLpEvDvAsLrTpGdPgEgDyTyWyVyIyGdGdElQvIvYcTvLrAcLvPvRvAhIfRkCyEkVyTkEyVkDhVdDpLdPnRdDdDpDpDgAtLgAhPdPdLdDdEpTvWkQdGwDdVkGdEdWwQdVaSgRpSvGrLiRiYmRiFi...
HHHHHHMVGLIWAQSTSGVIGRGGDIPWRVPEDLSHFKRITMGHTVVMGRRTWDSLPASARPLPGRRNVVLSRQPGFVAEGAEVVGSLEDALTGPEDTWVIGGEQIYTLALPRAIRCEVTEVDVDLPRDDDDALAPPLDETWQGDVGEWQVSRSGLRYRFHSYYR
7K62_2_k12
1
-7.2
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s101
P0DTC1
[NH0][Branch2][Ring1][Ring2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH1][Ring1][#Branch1][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1]
O=C(NC1=CNCC=C1)Nc1cccc(Cl)c1
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSvEvDqMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgAqGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAgMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GDG_2_k12
2
-6.7
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
62551
P01889
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
GdSkHkSkMkRkYkFkYwTkSwVkSqRdPpGpRpGdEgPiRkFiIkSiVwGiYdViDqDlTdQtFfVwRiFwDtSpDpApAdSvPiRwEiEdPgRrAdPpWlIcEpQpEdGdPpEcYvWgDvRvNvTrQvIvYrKvAvQvAnQvTvDvRsEvSvLvRvNvLlRcGvYlYvNvQhSdEpAnGdSmHkTmLkQmSwMmYwGaCfDmVaGdPpDvGlRaLtLpRfGiHwDiQwYmAdYiDrGrKhDtYaIkAiLqNdErDvLlRqSaWmTdAgAdDdTvAsAsQvIvTvQrRvKvWcEvAvAvRsEvAsEvQvRrRvAcYcLh...
GSHSMRYFYTSVSRPGRGEPRFISVGYVDDTQFVRFDSDAASPREEPRAPWIEQEGPEYWDRNTQIYKAQAQTDRESLRNLRGYYNQSEAGSHTLQSMYGCDVGPDGRLLRGHDQYAYDGKDYIALNEDLRSWTAADTAAQITQRKWEAAREAEQRRAYLEGECVEWLRRYLENGKDKLERADPPKTHVTHHPISDHEATLRCWALGFYPAEITLTWQRDGEDQTQDTELVETRPAGDRTFQKWAAVVVPSGEEQRYTCHVQHEGLPKPLTLRWEMIQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPSDIEVDLLKNGE...
7S8A_4_k12
0
-3.7
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146801
Q4U3Q4
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1HWI_2_k12
1
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s55
P71447
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4DZ5_1_k12
1
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8117
Q8FVS7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6UAS_2_k12
0
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8117
P03474
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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LDLYPIIHNYLQEDDEILDIGCGSGKISLELASKGYSVTGIDINSEAIRLAETAARSPGLNQKTGGKAEFKVENASSLSFHDSSFDFAVMQAFLTSVPDPKERSRIIKEVFRVLKPGAYLYLVEFGQNWHLKLYRKRYLHDFPITKEEGSFLARDPETGETEFIAHHFTEKELVFLLTDCRFEIDYFRVKELETRTGNKILGFVIIAQKLLE
3SM3_1_k12
0
-2.7
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967
P20789
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH0][Ring1][#Branch2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)c1cc(=O)[nH]c(=O)[nH]1
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2FPV_2_k12
1
-7.7
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12374
P11309
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][CH2][OH0][H]
OCCCCCCO
SdLaLeIeGeVeAeTaSeSpLvAvLfHqAlPrSvQlIlVvAvAlIlKcSvRlAcDvQvLvGvAhShVyVdVySdMyVfEyRlSpGdVlEvAsCsKlAvAsVlHvNvLvLvAvQvRvVhSqGaLyIeIyNhYdPfLhDeDqQvDsAvIvAvVsEqAvAsCnTpNpVrPyAyLeFyLeDfVySdDlQpTrPfIwNhSyIeIyFaSpHlElDqGqTlRlLqGvVlEvHvLqVvAvLlGpHfQqQaIeAeLeLeAfGaPdLvSvSgVpSlAsRvLsRnLvAvGnWvHcKvYnLcTvRvNvQpIhQdPhIpAyEyRhEyGaDhWs...
SLLIGVATSSLALHAPSQIVAAIKSRADQLGASVVVSMVERSGVEACKAAVHNLLAQRVSGLIINYPLDDQDAIAVEAACTNVPALFLDVSDQTPINSIIFSHEDGTRLGVEHLVALGHQQIALLAGPLSSVSARLRLAGWHKYLTRNQIQPIAEREGDWSAMSGFQQTMQMLNEGIVPTAMLVANDQMALGAMRAITESGLRVGADISVVGYDDTEDSSCYIPPLTTIKQDFRLLGQTSVDRLLQLSQGQAVKGNQLLPVSLVKRKTTLAPNTQTASPRALADSLMQLARQVSRLESGQ
3EDC_1_k12
0
-4.8
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176
P0A017
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
EdVkQaLwVaEkSdGfGaGaLeVdQePqGqGaSkLtRkLiSkCiSaAiSdGdFdSqFqNlSqFwWkMkHfWkVwRwQaVaPvGpKgGdLiVgWtIaSkFiTaNgNsEqGrTpTdTmAdYgAdDpSvVqRpGpRfFwIdIwSdRdDdNnAvKrNrTmLiYmLiEiMgNgNnLdRdGqEvDpTfAtVwYmYwCmAfRtGdDdGvGhLtDdDnWiGhQpGtTgLtVhTgVhShSpAdSdTfKdGaPwSdVkFdPkLqAaPwSdSpKvSdTpSaGqGaTkAiAkLiGwCiLkVtKdDfYgFdPdEdPdVkTdVkSdWkNpSvGp...
EVQLVESGGGLVQPGGSLRLSCSASGFSFNSFWMHWVRQVPGKGLVWISFTNNEGTTTAYADSVRGRFIISRDNAKNTLYLEMNNLRGEDTAVYYCARGDGGLDDWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDIQLTQSPDSLAVSLGERATINCKSSQSIFRTSRNKNLLNWYQQRPGQPPRLLIHWASTRKSGVPDRFSGSGFGTDFTLTITSLQAEDVAIYYCQQYFSPP...
5D6C_2_k12
0
-2.7
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8117
Q8VBX4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
AdGaIdLvEvMlVvAvRvGpWwKdYdFdSdGfNkFtYkYhFwSdRpTwPwKfTfWqYvSvAvEqQvFvClIvSvRvKvAwHgLfTdSdVdSdSdElSvEsQlKlFvLvYlKvAvAcDaGfIfPkHaWfIgGqLwTfKaApGpSlEpGgDdWiYdWgVpDvQgTdSgFdNdKvEvQvScRvRqFaWaIaPvGcEpPpNpNcAvGvNsNaEfHgCtAwNiIqRrVgSnAdLsKrSgWiNyDgGdPhCsDrNdTiFgLtFtImCiKmRdPgYrVd
AGILEMVARGWKYFSGNFYYFSRTPKTWYSAEQFCISRKAHLTSVSSESEQKFLYKAADGIPHWIGLTKAGSEGDWYWVDQTSFNKEQSRRFWIPGEPNNAGNNEHCANIRVSALKSWNDGPCDNTFLFICKRPYV
5M62_2_k12
0
-2.7
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s888
P02945
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2E3T_3_k12
1
-12.1
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753
Q460N5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7D2C_1_k12
0
-2.8
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753
P9WPX7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ELIVNVINGPNLGRLGRRGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHV
1H0S_1_k12
0
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753
P10844
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6G5G_1_k12
0
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439709
Q59140
[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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6ZJX_2_k12
2
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s163
899171
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4BQO_1_k12
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176
P12497
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4QVI_1_k12
0
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880
P17707
[CH0][Branch1][C][CH3][=Branch1][C][=OH0][CH1][=OH0]
CC(=O)C=O
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3EP3_1_k12
0
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s627
P00396
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[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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129294118
P00720
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CC1C=C(C(F)(F)F)NN1
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4I7S_1_k12
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17472
Q14565
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OCCOCCOCCOCCOCCOCCO
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6R3P_2_k12
0
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119216
Q38J50
[CH0][Branch1][Branch1][CH1][=CH1][CH1][=OH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][S]
COc1cc(C=CC=O)cc(OC)c1O
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3P9I_1_k12
2
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8200
P39840
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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LLSVFGVLILTLLGFLVAATFAWNLLVLATILPHNLVASMAVSNVLVAALVMPLSLVHELSGRRWQLGRRLCQLWIACDVLCCTASIWNVTAIALDRYWSITRHMEYTLRTRKCVSNVMIALTWALSAVISLAPLLFGWGETYSEGSEECQVSREPSYAVFSTVGAFYLPLCVVLFVYWKIYKAAKFRVEQKEQRAALMVGILIGVFVLCWAPFFLTELISPLCSCDIPAIWKSIFLWLGYSNSFFNPLIYTAF
7UM4_4_k12
0
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753
Q9UM47
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PRCPRAACQAKRGDQRCDRECNSPGCGWDGGDCSLSVGDPWRQCEALQCWRLFNNSRCDPACSSPACLYDNFDCHAGGRERTCNPVYEKYCADHFADGRCDQGCNTEECGWDGLDCASEVPALLARGVLVLTVLLPPEELLRSSADFLQRLSAILRTSLRFRLDAHGQAMVFPYHRPSPEVIGSVVMLEIDNRLCLQSPENDHCFPDAQSAADYLGALSAVERLDFPYPLRDVRGEPLEPP
4ZLP_3_k12
0
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176
P43235
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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8SSV_4_k12
0
-2.3
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19893136
P55245
[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][CH2][CH3]
CCOCCOCCOCCOCCOCCOCCOCCOCC
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s154
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2VTN_1_k12
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444205
P36924
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7JKT_1_k12
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3AYL_3_k12
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s1121
O49686
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7FMG_1_k12
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3ZDC_1_k12
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444205
Q4R0W2
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3OM1_1_k12
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