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
s691
P0DOX8
[CH2][Branch2][Ring1][N][CH2][NH0][Branch1][C][H][CH0][=CH1][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][CH1][=CH0][Ring1][Branch2][CH0][Ring1][=N][=OH0][NH0][Branch1][C][H][CH0][=CH0][CH0][=Branch1][#Branch2][=CH1][CH0][Branch1][C][ClH0][=CH1][CH2][Ring1][#Branch1][NH0][Branch1][C][H][CH0][=C...
O=C1C(NCCNC2=C3CC=C(Cl)C=C3NC3=C2CCCC3)=CC(=O)c2c(O)cccc21
DdHdSdEqLqLwVfNaTaKvSlGgKiVeMgGwTaRwVaPdVdLpSnSrHiIwStAkFfLaGfIaPaFqAfEpPqPcVaGqNlMsRqFqRaRaPtEhPgKdKhPrWdSpGdVyWhNyArShTdYhPfNaNwCeQqQaYdVaDdEvQpFpPpGpFdScGqSrEvMlWwNaPtNpRhEhMySdEsDrChLwYgLkNmIkWiVaPdSpPpRqPaKqSaTdTaVeMeVeWeIfYeGdGdGlFqYgSgGgSgScTpLgDvVlYnNdGqKhYvLlAcYvTpElEvVyViLyVmSyLtSfYfRhVgGdAcFsGqFfLqAdLdHpGpSd...
DHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILL...
4TVK_2_k12
1
-13.7
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174
P00327
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6RT3_1_k12
0
-1.9
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867
P25321
[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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DNLPSPQDVADPELPPVRATSWLLDGHLRAYTDDLARRLRGEPNAHLLHFADSQVVTMLSSADPDQQARAQRLLAGDDIPPIVFLPINQPNAHWSLLVVDRRNKDAVAAYHYDSMAQKDPQQRYLADMAAYHLGLDYQQTHEMPIAIQSDGYSCGDHVLTGIEVLAHRVLDGTFDYAGGRDLTDIEPDRGLIRDRLAQA
5JP1_2_k12
0
-3.1
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62551
P0DTC1
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
MdVcDvAlFvLaGaTkWwKkLwVdDdSkKdNqFpDvDvYlMcKvSlLvGpVnGdFpAvTvRsQvVvAvSvMvTkKiPwTmTwIgIwEdKdNdGvDqIkLiTkLiKwTiHdSiTpFpKdNiTdEiIdSiFdKgLaGpVdEwFdDwEdTqTdApDsDgRdKtVwKiSwIhVwThLqDdGpGnKkLtVwHiLwQtKdWdDpGnQfEiTkTiLwViRwEdLaIdDpGqKkLiIwLtTwLiTdHgGdThAgViCmTiRiTiYiEhKhEdAd
MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA
7FD7_2_k12
0
-3.2
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753
P03311
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdLaIfVpDdTkRdDlVpEdEfRdVdHdVdApRdKdTfKlLkAdPfTdVlAlHcGvVvFlNvPfElFkGdPwAaAdLqSdNqKpDpPvRlLaNdEpGpVqVrLlDvEcVlIqFcSvKlHqKpGdDfTqKdMfSdApEvDlKlAvLlFlRlRvClAlAlDqYlAlSvRlLlHcSvVqLlGpTqAqNqAePfLdSdIlYqEcAlIqKcGpVdDqGqLgDhAhMdEdPqDfTdAqPqGfLpPpWvAvLvQvGvKdRtRsGvAnLaIaDdFsEvNrGrTdVgGdPpEvVlEvAvAqLlKvLcMlEvKvRpEnYhKdFfAaCwQe...
GLIVDTRDVEERVHVARKTKLAPTVAHGVFNPEFGPAALSNKDPRLNEGVVLDEVIFSKHKGDTKMSAEDKALFRRCAADYASRLHSVLGTANAPLSIYEAIKGVDGLDAMEPDTAPGLPWALQGKRRGALIDFENGTVGPEVEAALKLMEKREYKFACQTFLKDEIRPMEKVRAGKTRIVDVLPVEHILYTRMMIGRFCAQMHSNNGPQIGSAVGCNPDVDWQRFGTHFAQYRNVWDVDYSAFDANHCSDAMNIMFEEVFRTEFGFHPNAEWILKTLVNTEHAYENKRITVEGGMPSGCSATSIINTILNNIYVLYALR...
6GVV_1_k12
0
-4.1
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s1060
P00396
[C@H1][Branch2][Branch1][=C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2...
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)CCCCCCCCCCCCCCCCC
MdFvIcNcRpWqLvFqSwTlNfHlKlDsIqGlTvLlYlLqLvFqGqAlWvAlGvMvVlGlTlAvLlSvLlLvIlRlAvElLlGqQfPfGdTgLdLpGdDaDlQlIlYnNlVlVsVqTqAsHsAvFcVsMcIqFlFrMhVqMlPsInMlIcGrGhFcGvNsWlLaVqPcLlMqIqGqAhPfDgMwApFrPsRrMlNnNsMlSlFsWvLlLqPvPvSlFvLvLlLlLvAvSlSvMvVpEdApGhAqGsTqGhWnTlVcYfPpPpLcAnGaNcLpAnHvAnGdAcSnVsDvLsTnIlFvSsLlHvLsAsGlVvSsSlIlLsGs...
MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKV...
6JUW_6_k12
2
-6.6
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134693857
Q32ZE1
[CH0][Branch1][#C][CH0][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=Branch1][OH0][CH2][CH2][OH0][Ring1][=Branch1][=CH1][CH1][=CH0][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][CH3][CH3][=CH1][Ring1][#Branch2][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring2][Ring1][...
COc1cc(-c2cccc3c2OCCO3)ccc1Nc1cccc(CN(C)C)c1
AdFdQdGdMaTdEeYaKeLeVeVeVdGfAaGaGpVlGcKlSvAlLlTvIcQcLvIpQpNvHdFgVdDpEdYrDdPfTdIdEkDdSwYdRwKdQwVdVaIfDpGnEgTiCyLiLyDiIyLiDrThAgGrHdEdEdYdSdApMvRvDlQvYsMlRlTvGhEqGeFyLeCqVeFdAeIqNlNdTvKvSrFvEvDcIsHvHvYvRvEvQsIsKcRvVsKnDvSdElDqVgPqMyVeLyVeGhNeKpCpDvLdPpSnRgTdVhDdTpKvQnAvQvDvLvAqRvSvYsGvIhPyFyIdEyTaSyAsKvTvRgQpGcVsDvDvArFv...
AFQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGHEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEAFQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTR...
6F76_1_k12
1
-8.3
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753
Q99XG5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PEHYIKHPLQNRWALWFFKNDKSKTWQANLRLISKFDTVEDFWALYNHIQLSSNLMPGCDYSLFKDGIEPMWEDEKNKRGGRWLITLNKQQRRSDLDRFWLETLLCLIGESFDDYSDDVCGAVVNVRAKGDKIAIWTTECENRDAVTHIGRVYKERLGLPPKIVIGYQSHADTATKNRFVV
5M80_1_k12
0
-3.2
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174
O95696
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5POR_2_k12
0
-3
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s727
P35270
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NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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EKTRVLVVGATGYIGKRIVRACLAEGHETYVLQRPEIGLEIEKVQLFLSFKKLGARIVEGSFSDHQSLVSAVKLVDVVVSAMSGVHFRSHNILVQLKLVEAIKEAGNVKRFLPSEFGMDPPRMGHALPPGRETFDQKMEVRQAIEAAGIPYTYVVGACFAAYFAGNLSQMVTLLPPKEKVNIYGDGNVKVVFADEDDIAKYTAKTLNDPRTLNKTVNIRPPDNVLTQLELVQIWEKLTGKELEKTNIAAQDFLANIEQMEIPHQAGIGHFYHIFYEGCLTDHEVGEDEEASSLYPDVKYKRMDDYLRMFL
7CSA_1_k12
1
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867
P29473
[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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6MHR_2_k12
0
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42282019
P07550
[CH0][Branch1][#Branch2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][H][H][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][=N]
C[NH2+]Cc1ccc(O)cc1
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5R0J_1_k12
2
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734332
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4BU5_2_k12
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P40332
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3HX8_2_k12
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Q65900
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6YX4_3_k12
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s98
P00396
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
AdRdYdDpSdLlLlQvAqLaGfNpTfPdLkVaGkLqQcRqLpSfPpRaWcDdDaGdRdDlGfPaHgVgRtLeWiAeKgLqEqDlRsNhPsTnGfSfIpKlDlRlPlAlVlRlMlIvEvQvAcEvAvDvGvLqLaRdPaGaAfTeIeLeEePaTdSlGdNpTnGlIlSnLnAlMqAnAqRvLvKvGhYyRaLyIeCyVeMfPaEpNpTdSdVvElRsRvQvLsLnEvLvYsGpAhQhIyIdFhSfAhAnEvGvGgSrNvTrAsVvAvTvAsKvEvLvAqAvTvNdPsSrWyVdMyLsYyQlYlGeNhPvAsNlTlDqSsHq...
ARYDSLLQALGNTPLVGLQRLSPRWDDGRDGPHVRLWAKLEDRNPTGSIKDRPAVRMIEQAEADGLLRPGATILEPTSGNTGISLAMAARLKGYRLICVMPENTSVERRQLLELYGAQIIFSAAEGGSNTAVATAKELAATNPSWVMLYQYGNPANTDSHYCGTGPELLADLPEITHFVAGLGTTGTLMGTGRFLREHVANVKIVAAEPRYGEGVYALRNMDEGFVPELYDPEILTARYSVGAVDAVRRTRELVHTEGIFAGISTGAVLHAALGVGAGALAAGERADIALVVADAGWKYLSTGAYAGSLDDAETAL
5I7R_3_k12
2
-6.5
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s553
P07949
[NH0][Branch1][=Branch2][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][Ring1][O][=CH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1][NH0][Ring2][Ring1][=Branch2][H]
Cc1ccc(C2=C3C(N)NCNC3N(C(C)(C)C)N2)cc1
KdIdLdEfDdPpKvWfEaFdPdRpKvNqLkVaLwGdKaTwLpGdEdGdElFlGaKtVkVtKwAiTkAgFaHcLfKpGnRdAhGgYiTdTtVwAiVkKgMfLhKdEpNpAdSdPpSlEsLvRlDlLvLvSqEqFvNvVvLqKvQpVdNdHdPqHqVaIkKhLwYgGhAwChSpQpDdGdPtLtLiLtItVtEhYdAaKdYcGfSfLqRlGvFnLlRvEvSdApLdTdMpGlDlLlIlSvFqAlWlQlIvSlQvGvMlQlYvLcAvEvMvKqLkVfHqRlDqLdAaArRrNqIwLgVqAhEpGpRrKgMiKhIgShDrFrGs...
KILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVK
5FM2_1_k12
1
-9.4
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8117
P15090
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
GdTcSpKlLvKcYvVqLqQvDwAeRwFeFwLeIaKeSaNqNdHvEqNvVvSvLlAcKqAvKqGqVkWdSfTaLaPpVvNlElKvKvLvNlLvArFvRvSvAtRsSwVyIkLyIwFySdVyRpEpSpGqKkFtQqGfFmAwRtLfSlSdErSfHdHpGdGpSdPqIdHdWdVpLaPpApGpMdSdAsKvMrLrGpGgVmFtKgIiDdWtIqCdRrRhEiLdPgFlTvKqSqAqHpLaTfNaPvWqNvEvHrKhPgVvKvIdGdRdDgGtQrEiIgEdLrEvCsGrTsQvLvCnLvLsFdPdPgDhEpSvIdDdLcYvQvVv...
GTSKLKYVLQDARFFLIKSNNHENVSLAKAKGVWSTLPVNEKKLNLAFRSARSVILIFSVRESGKFQGFARLSSESHHGGSPIHWVLPAGMSAKMLGGVFKIDWICRRELPFTKSAHLTNPWNEHKPVKIGRDGQEIELECGTQLCLLFPPDESIDLYQVIHKM
7PJQ_1_k12
0
-3
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446996
P00918
[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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3AYA_3_k12
0
-4.2
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14048888
P00636
[CH2][Branch1][#Branch1][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCCOCC
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3OVP_1_k12
0
-3
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s195
P16435
[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][O][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring1][Branch1][CH2][...
NC1=C2NCN([C@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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3QFT_1_k12
1
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5288834
P43027
[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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1WAQ_1_k12
0
-3
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445184
P01857
[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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4J12_2_k12
0
-2.7
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101616
P36544
[NH0][Branch1][C][CH3][C@@H1][Branch1][=C][CH2][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH2][CH2][C@H1][Ring1][S][CH2][C@H1][Branch1][Ring1][OH0][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
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5OUH_1_k12
1
-9.9
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8172
P16278
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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SHMTYPTNLEIIGGQGGSSFSFTGENNGASLEKIWVWVGGWQIKAVRAWLSDGRDETFGVPSGSHQEYVFTPGECFTSLSLWGNGAGTRLGAIKFKTNKGGEFFAHMTSWGLKTEYPMDVGSGYCLGIVGRGGSDIDCMGFMFLNAVQSTVLTNVNYPTINQLIPKVATEEIKSVSFENKTSVKQEQKVETSKKVIKTSSWSMTKSFSSTFSVEVSAGIPEIAEVSTGFSISFGVESTHSLEQTDEKNETLTTTVEVPPKKKVDVHITIGRASFDLPYTGTVKITCKNGSVLQYETKGQYKGVAYTDIKVNTVEKDLSHM...
4ZNQ_4_k12
0
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3776
P29400
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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NMPREQLGVCAEGNLHSVYLMFNANDNVESQLRPCIANVAQYIYELTDQYSDSAFNGFVAIGANYWDSLYPESRPEMLKPFPAMQEGNREAPAIEYDLFVHLRCDRYDILHLVANEISQMFEDLVELVEEERGFRFMDSRDLTGFVDGTENPKGRHRQEVALVGSEDPEFKGGSYIHVQKYAHNLSKWHRLPLKKQEDIIGRTKQDNIEYESEDKPLTSHIKRVNLKDENGKSIEILRQSMPYGSLKEQGLMFISTCRTPDHFEKMLHSMVFGDGAGNHDHLMHFTSALTGSSFFAPSLDFLMQFD
2IIZ_1_k12
0
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s851
E9QYP0
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5UX9_2_k12
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174
833466
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
PdVdKwIdGdPkWdGfGfNpGdGfSaEwRaDdVdQpPpKdPaIpRaMwVfSkMkTkVwSfSaGdAqIfVtDfAwIiAwFtTwYgVqGgTpDvNrVdQiHdStSsGpIpKtWfGgGaTdGdGgTdEiDdTmIdNgLaDdAlTqNwYaVwTfEkIkSkGfTaVfGdKdFdGpTnDgDtIaVtTqSkLmKwItIaTiSnKvGgVdTiRdTiYhGhSdGdThGhIhPmFdRmVdPgVhLdDdGsGkKhIfAhGdFwFiGaRgAyGdAnFgLhDrAiIiGiFtYdIiTdPd
PVKIGPWGGNGGSERDVQPKPIRMVSMTVSSGAIVDAIAFTYVGTDNVQHSSGIKWGGTGGTEDTINLDATNYVTEISGTVGKFGTDDIVTSLKIITSKGVTRTYGSGTGIPFRVPVLDGGKIAGFFGRAGAFLDAIGFYITP
7V4Z_2_k12
0
-2.5
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s679
P9WGV3
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Branch1][NH0][CH2][CH0][Branch1][O][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][H][...
NC1=C2NCN([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C([C@H](N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
LdTaPwDdVdRaNqGhIaDtFaKaIaAdDdLlSvLlAqDvFvGlRvKvElLlRvIvAlEvHlElMqPlGlLlMvSvLlRlRvEvYqAqEvVvQlPlLqKaGpAaReIeSqGeSaLaHqMqTfVsQlTvAlVsLlIqEvTsLnTvAsLsGhAyEaVfRaWyAeSyCnNdIqFaSqThQdDrHsAsAlAsAnVqVqVqGdPpHpGgTgPsDnEhPrKdGhVhPyVyFyAyWyKgGhEdTdLlElEsYrWvWvArAlEvQvMrLqTaWdPpDdPlDvKrPgAhNaMaIyLeDyDeGqGcDvAnTvMcLlVlLlRvGlMqQvYq...
LTPDVRNGIDFKIADLSLADFGRKELRIAEHEMPGLMSLRREYAEVQPLKGARISGSLHMTVQTAVLIETLTALGAEVRWASCNIFSTQDHAAAAVVVGPHGTPDEPKGVPVFAWKGETLEEYWWAAEQMLTWPDPDKPANMILDDGGDATMLVLRGMQYEKAGVVPPAEEDDPAEWKVFLNLLRTRFETDKDKWTKIAESVKGVTEETTTGVLRLYQFAAAGDLAFPAINVNDSVTKSKFDNKYGTRHSLIDGINRGTDALIGGKKVLICGYGDVGKGCAEAMKGQGARVSVTEIDPINALQAMMEGFDVVTVEEAIGD...
3CE6_2_k12
1
-13.2
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447053
P01901
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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GPHSLRYFVTAVSRPGLGEPRYMEVGYVDDTEFVRFDSDAENPRYEPRARWMEQEGPEYWERETQKAKGNEQSFRVDLRTLLGYYNQSKGGSHTIQVISGCEVGSDGRLLRGYQQYAYDGCDYIALNEDLKTWTAADMAALITKHKWEQAGAAEYYRAYLEGTCVEWLRRYLKNGNATLLRTDSPKAHVTHHSRPEDKVTLRCWALGFYPADITLTWQLNGEELIQDMELVETRPAGDGTFQKWASVVVPLGKEQYYTCHVYHQGLPEPLTLRW
1FZK_3_k12
0
-3.8
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753
O26232
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
DdVdMdDfVwMfNlRlLeIeLeAeMqDlLdMqNdRvDvDlAsLvRvVlTcGvElVaRlEvYrIgDqTeVyKeIyGeYcPnLnVcLvSrEpGhMlDlIvIvAvEvFcRcKvRvFrGvCgRaIyIeAyDeFyKqVaAaDdIaPlEvTvNlElKvIvClRvAvTnFvKvAsGpAhDqAeIyIeVyHeGlFvPnGhAlDsSnVvRvAsCnLvNvVnAcEvEvMrGvRhEaVyFeLyLeTqEqMeSaHdPpGvAsEvMpFpIrQvGvAcArDlEvIsAlRlMsGcVvDvLsGvVhKqNhYyVeGdPeSlSnRdPlEvRsLlSqRs...
DVMDVMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRFGCRIIADFKVADIPETNEKICRATFKAGADAIIVHGFPGADSVRACLNVAEEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPSSRPERLSRLREIIGQDSFLISPGVGAQGGDPGETLRFADAIIVGRSIYLADNPAAAAAGIIESIKDLL
3P5Z_1_k12
0
-3.6
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679
P22869
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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QVQFKLVLVGDGGTGKTTFVKRHLTGEFEKKYVATLGVEVHPLVFHTNRGPIKFNVWDTAGLEKFGGLRDGYYIQAQCAIIMFDVTSRVTYKNVPNWHRDLVRVCENIPIVLCGNKVDIKDRKVKAKSIVFHRKKNLQYYDISAKSNYNFEKPFLWLARKLIGDPNLEFVAMPAAAPPEVVMDPALAAQYEHDLEVAQTTALPDEDDDLSMEGILDFSNDLDIALLDQVVSTFYQGEGVQQKQAQEILTKFQDNPDAWEKVDQILQFSTNPQSKFIALSILDKLITRKWKLLPNDHRIGIRNFVVGMIISMCQDDEVFKT...
8HQ4_2_k12
0
-2.3
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151204137
P21836
[OH0][Branch1][Branch1][CH1][=CH1][OH0][H][CH2][CH2][OH0][CH3]
COCCOC=CO
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5OV9_9_k12
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176
Q1B5T7
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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7WIK_1_k12
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12391
P31224
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCC
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6ZOG_7_k12
0
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90655273
P05164
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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5PZ1_1_k12
0
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753
Q02567
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3TFJ_1_k12
0
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5232593
Q9UJM8
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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PEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHQISHSWTGNLVTNKTWDHFWLNEGH...
3B7T_1_k12
0
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4UHA_2_k12
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A6T5R0
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6WII_3_k12
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174
P24595
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6Y64_2_k12
0
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284
P36949
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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3C2B_1_k12
0
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8200
P9WMK9
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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3ANO_1_k12
0
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5288834
P78356
[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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5SYY_1_k12
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55284141
Q9Y253
[CH0][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][H][H][=CH1][NH0][Branch1][C][H][CH2][NH0][Ring1][O][H]
NCCC1=CNCN1
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1AVN_1_k12
0
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447053
P28793
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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DAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGEAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVG...
8AEV_3_k12
0
-3.6
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s1110
P55245
[NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][O][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][H][CH2][CH0][Ring1][N][=CH0][Branch1][S][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][BrH0][=CH1][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH2][Ring2][Ring1][O]
CCC(=O)NC1=CC=C2NCNC(Nc3cccc(Br)c3)=C2C1
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EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELTSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLLGAEEGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSALMDEEDMDDVVDADEYLIP
4LQM_1_k12
1
-8
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154815733
O81395
[CH0][Branch2][Ring1][=C][CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH0][=CH0][CH0][=Branch1][=Branch1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch2][=OH0][=CH1][CH0][Branch1][S][NH0][Branch1][N][CH0][Branch1][Branch2][NH0][Branch1][C][H][CH2][CH1][=CH2][=OH0][...
C=CCNC(=O)Nc1ccc(C)c(C(=O)N[C@H](C)c2cccc3ccccc23)c1
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7KOJ_2_k12
1
-9.8
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s90
D5DJL5
[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
AdDvAlVpLlRfAkRfAkEeIfDeLlAvAlLlRlAqNlVlRlAlLlRcEvRlAqPvGqAaAaLeMeAaVeVcKeAlDcAlYlGqHqGhArIqPvCnAvRqAsAnVvAvAsGrAhTqWeLyGeTyAaTdPpQvEsAqLvAvLlRcApAdEpPvGhLdPdDlDrVrRaIyMeCyWeLhWdTdPpGpGpPdWlRlEvAcVqEvAsRqLhDaVySeVdSaAaMvWsAvMlEvEvVnTlGvAsAlRvAvAnGvVgPaAhRaVyQeLaKeAdDdTqGdLqGpRdGgGhChQyPpGdApDrWlEvRvLvVlGvAsAqLvRvAsEvEv...
ADAVLRARAEIDLAALRANVRALRERAPGAALMAVVKADAYGHGAIPCARAAVAAGATWLGTATPQEALALRAAEPGLPDDVRIMCWLWTPGGPWREAVEARLDVSVSAMWAMEEVTGAARAAGVPARVQLKADTGLGRGGCQPGADWERLVGAALRAEEEGLLRVTGLWSHFACADEPGHPSIAAQLTRFREMTAYAEQRGLRPEVRHIANSPATLTLPDAHFDLVRPGIAMYGVSPSPEIGTPADFGLRPVMTLAASLALVKQVPGGHGVSYGHHYTTPGETTLGLVPLGYADGIPRHASSSGPVLVDGKWRTVAGRI...
5FAG_2_k12
1
-7.5
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174
B3VI56
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdHeVeVeIeCePfWaLqAaFcGlHtLlLqPlCvLlDlLlAqQlRlLcAlSvRvGpHaRaVySeFdVeSfTaPvRlNsIvSvRpLfPdPdVrRdPpAvLsAvPrLrVyAhFyVhAhLdPhLqPdRdVdEpGpLaPdDrGsAcEqShTlNlDnVqPaHpDvRpPvDvMnVvEvLsHnRvRvAsFvDvGvLcAlAvPvFlSlEvFcLvGlTpAvCpAhDqWeVyIeVyDeVqFqHpHlWsAnAlAvAsAcLvEvHnKvVhPaCyAeMyMeLpLaGeSdAlHlMqIlAvScIlAqDpRpRcMvSpLsAnEvRsFrSvLsTsLl...
MHVVICPWLAFGHLLPCLDLAQRLASRGHRVSFVSTPRNISRLPPVRPALAPLVAFVALPLPRVEGLPDGAESTNDVPHDRPDMVELHRRAFDGLAAPFSEFLGTACADWVIVDVFHHWAAAAALEHKVPCAMMLLGSAHMIASIADRRMSLAERFSLTLSRSSLVVGRSCVEFEPETVPLLSTLRGKPITFLGLMPPLHEGRREDGEDATVRWLDAQPAKSVVYVALGSEVPLGVEKVHELALGLELAGTRFLWALRKPTGVSDADLLPAGFEERTRGRGVVATRWVPQMSILAHAAVGAFLTHCGWNSTIEGLMFGHP...
7ES0_1_k12
0
-2.3
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753
Q99572
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdEdLaPfDdDwLfMwNlFaKqGwTfWcEqVlSpAdDtGqShSkGfRkFwFkSdKaGqApTaDqSkYiVwFgHqLdIfPdAvKvDcVrKgKpPaGdWwRtEaHrNpEpVqKrDqSkYtIwKgItDdKrQwSkIiAkAiRkYgKfTlSsTrTdApPfYmSkVmAkFmKwVgNkTgKfSwLdIaKaDfHfDkYkKkIkTkFwEwQwGdQdIfAfSpGqIkTwVkDfYkRaIkGfSaAgFdNpKsTdTnDgDdSmFgKgIrSvDcErSvKvYfAwSdNpVwKdIkEvGpEdEdQgGdFtKdQdRdEdQtGtDmKiTmIiSmFt...
EELPDDLMNFKGTWEVSADGSSGRFFSKGATDSYVFHLIPAKDVKKPGWREHNEVKDSYIKIDKQSIAARYKTSTTAPYSVAFKVNTKSLIKDHDYKITFEQGQIASGITVDYRIGSAFNKTTDDSFKISDESKYASNVKIEGEEQGFKQREQGDKTISFRTLKEGPMSLVLLSKVEKKPQGDLDVEFKNLKIIDVTNPSQLDKGVAYVGNKNVQLTLKSDDGRTNFEGDEISLFNSRGELLQTVTVTKDQQNPISITLSEDQAKSLKNKEKLKVSIKQKQSKKTSKDFFFEVGIDPKVEAK
4ES8_1_k12
0
-3.2
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174
P04191
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5FIF_1_k12
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s55
Q8DLK3
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7UHV_2_k12
1
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Q9Z2V5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLL...
5EFH_2_k12
0
-2.7
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79015
Q9X278
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
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MFRILTINPGSTSTKLSIFEDERMVKMQNFSHSPDELGRFQKILDQLEFREKIARQFVEETGYSLSSFSAFVSRGGLLDPIPGGVYLVDGLMIKTLKSGKNGEHASNLGAIIAHRFSSETGVPAYVVDPVVVDEMEDVARVSGHPNYQRKSIFHALNQKTVAKEVARMMNKRYEEMNLVVAHMGGGISIAAHRKGRVIDVNNALDGDGPFTPERSGTLPLTQLVDLCFSGKFTYEEMKKRIVGNGGLVAYLGTSDAREVVRRIKQGDEWAKRVYRAMAYQIAKWIGKMAAVLKGEVDFIVLTGGLAHEKEFLVPWITKRV...
1SAZ_1_k12
0
-2.9
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s22
P26391
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@H1][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O][H][NH0][Branch1][C][H][CH2][Ring1][S][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ri...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H]3CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](N5CNC6=C5NC(N)NC6=O)O[C@@H]4CO[P@](=O)(O)O[C@H]3[C@H]1O)CN2
HdVdRdRdDdApTqTaDdGdLlTaNrLaAgNeRqKvAnFvDvDvEvLqDqRvAlCvAvEvAcEqEvGvGvTwTkIkCkLkAkVkLkDfIwDpHcFlKvGvFlNcDvTvWpGnHpQvTvGsDsQvVlIqRnYlVlAsSvVlIvGvRvVlAqAdPpPpRkFgAkAgRdYnGdGpEgEmFiAmMiImFdPiRrEdAdApSvVvVvAqTvTsLvElEvIsRqVcEvVqSqSvRdMfLdKaRdRpSvTpNrEdDtLsGdAgIiTgVmSaSmGfFmAeEmRdKdPnGvEdSgGsHvSvVrMvEvRlArDvAvAqLsYvAvScKvRv...
HVRRDATTDGLTNLANRKAFDDELDRACAEAEEGGTTICLAVLDIDHFKGFNDTWGHQTGDQVIRYVASVIGRVAAPPRFAARYGGEEFAMIFPREAASVVATTLEEIRVEVSSRMLKRRSTNEDLGAITVSSGFAERKPGESGHSVMERADAALYASKRGGRNRVTAAESPRGSHMVRRDATTDGLTNLANRKAFDDELDRACAEAEEGGTTICLAVLDIDHFKGFNDTWGHQTGDQVIRYVASVIGRVAAPPRFAARYGGEEFAMIFPREAASVVATTLEEIRVEVSSRMLKRRSTNEDLGAITVSSGFAERKPGESG...
6TTS_1_k12
1
-11.7
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679
P29274
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5JRQ_3_k12
0
-1.7
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s751
P06276
[C@@H1][Branch2][Ring2][=Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][CH2][NH0][Branch1][C][H][CH0][=CH0][CH0][=Branch1][#Branch1][=CH1][CH1][=CH1][CH2][Ring1][=Branch1][NH0][Branch1][C][H][CH0][=CH0][Ring1][O][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][CH2][CH2][NH0][Branch2][Ring2][Branch2][CH2][CH0]...
O=C(NCCc1c[nH]c2ccccc12)c1ccc(CN2CCC[C@@H](C(=O)NCCCNC3=C4CC=CC=C4NC4=C3CCCC4)C2)cc1
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7QHD_1_k12
1
-15
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444205
C5D4J5
[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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8HC0_1_k12
0
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MANSERTFIAIKPDGVQRGLVGEIIKRFEQKGFRLVGLKFLQASEDLLKEHVKYMHSGPVVAMVWEGLNVVKTGRVMLGETNPADSKPGTIRGDFCIQVGRNIIHGSDSVKSAEKEISLWFQPEELVEYKSCAQNWIYEMANSERTFIAIKPDGVQRGLVGEIIKRFEQKGFRLVGLKFLQASEDLLKEHYTDLKDRPFFTGLVKYMHSGPVVAMVWEGLNVVKTGRVMLGETNPADSKPGTIRGDFCIQVGRNIIHGSDSVKSAEKEISLWFQPEELVEYKSCAQNWIYE
7ZLW_1_k12
1
-8.4
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s619
P23930
[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][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][CH2][N@+1][Branch1][C][H][Branch1][C][H][H][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][C...
CCCCCCCCC=CCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[NH3+]
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MAFASLIERQRIRLLLALLFGACGTLAFSPYDVWPAAIISLMGLQALTFNRRPLQSAAIGFCWGFGLFGSGINWVYVSIATFGGMPGPVNIFLVVLLAAYLSLYTGLFAGVLSRLWPKTTWLRVAIAAPALWQVTEFLRGWVLTGFPWLQFGYSQIDGPLKGLAPIMGVEAINFLLMMVSGLLALALVKRNWRPLVVAVVLFALPFPLRYIQWFTPQPEKTIQVSMVQGDIPQSLKWDEGQLLNTLKIYYNATAPLMGKSSLIIWPESAITDLEINQQPFLKALDGELRDKGSSLVTGIVDARLNKQNRYDTYNTIITLG...
8AQ4_3_k12
0
-4.8
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174
P37145
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
NdYkIaSfTlRqGgApGdIvGvEhRdHdTfFcSlDnIcLfLlGqGdLhApKpDvGrGgLfYiLdPdSpEaYqPaQaVqSdApDvEnLlAvRvWlRlTpLdPfYlAlDvLlAlFlEvIlLvSvKsFrCgDvDpIdAdAsAvDvLsRsAvIlTsRvRvTqYqTaAcDvVqYlRvHqAdRpRpGpGfNdAsAsDsIvTfPgLwTaTfLqGqTaEaNqGqAaPtVeSiLaLgElLlSqNsGgPpTqLfAfFnKlDlMlAqMqQlLsLsGqNsLsFvElYvTsLqAvKvHvGvEaTaLaNeIeLeGeAeTdSlGfDrTvGvSlAs...
NYISTRGAGIGERHTFSDILLGGLAKDGGLYLPSEYPQVSADELARWRTLPYADLAFEILSKFCDDIAAADLRAITRRTYTADVYRHARRGGNAADITPLTTLGTENGAPVSLLELSNGPTLAFKDMAMQLLGNLFEYTLAKHGETLNILGATSGDTGSAAEYAMRGKEGVRVFMLSPHKKMSAFQTAQMYSLQDPNIFNLAVNGVFDDCQDIVKAVSNDHAFKAQQKIGTVNSINWARVVAQVVYYFKGYFAATRSNDERVSFTVPSGNFGNVCAGHIARMMGLPIEKLVVATNENDVLDEFFRTGAYRVASNFERFVF...
3V7N_1_k12
0
-2.7
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444205
P05656
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Q08638
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P0DTC1
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40677
Q9NP87
[CH3][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
CS(O)(O)O
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7KST_2_k12
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s63
P00396
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6SNL_1_k12
2
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578991
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5KEW_2_k12
0
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8058
Q9R1E6
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
CCCCCC
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WTNTSGSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIRVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDATFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLKLHRCVNVIFVGDHGMEDVTCDRTE...
3NKP_6_k12
0
-4
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s27
Q9KFH7
[CH2][CH2][CH0][=Branch2][Ring1][Ring1][=CH1][CH0][=Branch1][=C][=CH1][CH1][=CH1][CH0][=Branch1][#Branch1][=CH1][CH0][Branch1][C][OH1][=OH0][CH3][CH3][CH0][Branch1][Branch2][CH2][CH2][C@H1][Branch1][C][CH3][CH3][=CH0][Branch1][#Branch1][C@@H1][Branch1][C][CH3][CH2][CH3][CH2][Ring2][Ring1][O]
CC[C@H](C)C1=C(CCC(C)C)C(=CC(C)=CC=CC(C)=CC(=O)O)CCC1
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7UW2_1_k12
1
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s426
Q76LX8
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][=N][CH2][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][=Branch2]
CC1NC=C(COP(=O)(O)O)C(CNCC(=O)O)=C1O
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MFNNEPLEQIDKELHDILADEEKRQRETINLIASENLTNGAVRECLGNRVSNKYSEGYPKKRYYGGNDFIDKIEELCQKRALEAFNVSDEEWGVNVQPLSGSAANVQALYALVGVKGKIMGMHLCSGGHLTHGFFDEKKKVSITSDMFESKLYKCNSQGYVDLDAVREMALSFKPKVIICGYTSYPRDIDYQQFRQICDEVNAYLFADISHISSFVACNILNNPFLHADVVTTTTHKILRGPRSALIFFNKKRNPGIEQKINSAVFPSFQGGPHNNKIAAVACQLKEVHSPAFKEYTQQVLLNSKALAKALISKQIDLVT...
5XMT_1_k12
1
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4668
Q9NS75
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCC=CCCCCCCCC(=O)O
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CTIENFKREFFPIVYLIIFFVGVLGNGLSIYVFLQPYKKSTSVNVFMLNLAISNLLFISTLPFRADYYLRGSNWIFGDLACRIMSYSLYVNMYSSIYFLTVLSVVRYLAMVHPVTSIRSAWILCGIIWILIMASSIMLLDSSVTSCLELNLYKIAKLQTMNYIALVVGCLLPFFTLSICYLLIIRVLLKVEVSHRKALTTIIITLIIFFLCFLPYHTLRTVHLTTWKVGLCKDRLHKALVITLALAAANACFNPLLYYFAGENFKDRLKSALRKADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDDFRHGFD...
6RZ7_1_k12
0
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753
Q9YMG2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPSATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIRGFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGVVAFLILPQAKKDFFSSGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQFLLQLNETIYTSGKRSNTTGKLIWKVNPEIDTTEWAFWETSEELSFTVVEAIVNAQPKCNPNLHYWTTQDEGAAIGLAWIPYFGPAAEGIYIEGLMHNQDGLICGLRQLANETTQ...
5JQ3_2_k12
0
-4
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8117
P06493
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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ANLISFTFKKFNETNLILQRDATVSSGKLRITKAAENGVPTAGSLGRAFYSTPIQIWDNTTGTVASWATSFTFNLQAPNAASPADGLAFALVPVGSQPKDKGGFLGLFDSKNYASSNQTVAVEFDTFYNGGWDPTERHIGIDVNSIKSIKTTSWDFANGENAEVLITYDSSTNLLVASLVHPSQKTSFIVSERVDLTSVLPEWVSVGFSATTGLSKGYVETNEVLSWSFASKLSINKENKLAIFNLEGKA
3UJQ_1_k12
0
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s47
P27338
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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2V60_2_k12
1
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259994
P04191
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
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3OSW_1_k12
0
-2.4
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149747430
P82953
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1Q5J_1_k12
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121904
P15121
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7Q6X_2_k12
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753
Q86V24
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4U1H_2_k12
0
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1174
P01857
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][#Branch2]
O=c1cc[nH]c(=O)[nH]1
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RPLSELVERGWAAALEPVADQVAHMGQFLRAEIAAGRRYLPAGSNVLRAFTFPFDNVRVLIVGQDPYPTPGHAVGLSFSVAPDVRPWPRSLANIFDEYTADLGYPLPSNGDLTPWAQRGVLLLNRVLTVRPSNPASHRGKGWEAVTECAIRALAARAAPLVAILWGRDASTLKPMLAAGNCVAIESPHPSPLSASRGFFGSRPFSRANELLVGMGAEPIDWRLP
4WRU_2_k12
2
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444205
P24941
[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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DRICIGYQSNNSTDTVNTLIEQNVPVTQTMELVETEKHPAYCNTDLGAPLELRDCKIEAVIYGNPKCDIHLKDQGWSYIVERPSAPEGMCYPGSVENLEELRFVFSSAASYKRIRLFDYSRWNVTRSGTSKACNASTGGQSFYRSINWLTKKKPDTYDFNEGAYVNNEDGDIIFLWGIHHPPDTKEQTTLYKNANTLSSVTTNTINRSFQPNIGPRPLVRGQQGRMDYYWGILKRGETLKIRTNGNLIAPEFGYLLKGESYGRIIQNEDIPIGNCNTKCQTYAGAINSSKPFQNASRHYMGECPKYVKKASLRLAVGLRN...
6V46_1_k12
0
-4
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753
P21340
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6C4U_1_k12
0
-3.3
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s633
Q9ZGI4
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CCOC(=O)NC1=C2NNC(C)N2NC(c2ccc(C)c(NS(C)(=O)=O)c2)=C1
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6NIM_1_k12
1
-8.7
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86340985
P42330
[CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][CH0][=CH0][CH2][CH1][=CH0][Branch1][C][ClH0][CH1][=CH0][Ring1][#Branch1][NH0][Branch1][C][H][CH1][=CH1][Ring1][N][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][=Branch2][CH2][NH0][Branch1][Ring1][CH2][CH3][CH2][CH3][=CH1][Ring2][Ring1][N]
CCN(CC)Cc1cc(NC2=C3CC=C(Cl)C=C3NC=C2)ccc1O
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SDKTFLENNQYTDEGVKVYEFIFGENYISSGGLEATKKILSDIELNENSKVLDIGSGLGGGCMYINEKYGAHTHGIDICSNIVNMANERVSGNNKIIFEANDILTKEFPENNFDLIYSRDAILHLSLENKNKLFQKCYKWLKPTGTLLITDYCATEKENWDDEFKEYVKQRKYTLITVEEYADILTACNFKNVVSKDLSDYWNQLLEVEHKYLHENKEEFLKLFSEKKFISLDDGWSRKIKDSKRKMQRWGYFKATKN
4FGZ_1_k12
1
-7.2
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5276520
Q5R651
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2Z50_1_k12
2
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s694
A0A0C4DH42
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6TW4_1_k12
1
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82313
Q5J1R4
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5KIQ_5_k12
0
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Q86U86
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4Q0N_1_k12
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445184
P0DTC1
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7P56_2_k12
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Q6JHU9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4I9O_2_k12
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s735
P21836
[OH0][Branch1][Branch1][CH1][=CH1][OH0][H][CH2][CH2][OH0][CH2][CH3]
CCOCCOC=CO
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EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVL...
1J06_2_k12
0
-4
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s10
Q51858
[CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1][NH0][Branch1][C][H][C@H1][Branch2][Ring1][C][NH0][Branch1][C][H][CH2][CH0][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][Branch2][CH1][=CH1][Ring2][Ring1][#Branch1]
NC(=O)C1=CN[C@H](NCc2ccccc2O)C=C1
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4YQB_1_k12
1
-8.6
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