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
996
P42212
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
Oc1ccccc1
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MKRSAINDILGHTRQFFSQHDVHLPPFASFSPAQWQQLDTAAWEEVFDLKLGWDVTAFGRNNFAAHGLTLFTLRNGSAKGMPYVKCYAEKIMHVRDAQVTPMHFHWRKREDIINRGGGNLIVELWNADSNEQTADSDITVVIDGCRQKHTAGSQLRLSPGESICLPPGLYHSFWAEAGFGDVLVGEVSSVNDDDHDNHFLQPLDRYNLIDEDEPAQLVLCNEY
3KMH_2_k12
2
-5
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64960
Q09152
[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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4H1G_1_k12
2
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753
D4QFE7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4UZS_4_k12
0
-3.8
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8200
Q988C8
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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SRMRAVLHLEHKRYFQNHGHILFEGLAPVSDCKQLEAELKLFLWRENVHRTLPGVQMIVKRVRLDHLAAELTHRSRVALVRDLWVQKQEEILFDDCDCSVLLCLSGEKAGWGLFFSGEYPQDVFDWGAGDTAIILRFSSA
3QH6_1_k12
0
-3.3
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s784
U5T8F2
[CH2][Branch2][Ring2][=N][CH0][=CH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][C][CH3][=CH0][Branch2][Ring1][Ring2][CH2][CH0][=CH0][Branch1][C][CH3][CH1][Branch1][Ring1][CH2][CH3][CH0][=Branch1][C][=OH0][NH0][Ring1][=Branch2][H][NH0][Ring2][Ring1][#Branch1][H][CH0][=CH0][Branch1][=Branc...
CCC1C(=O)NC(Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=C1C
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RDAQLRAPIVEIFDARGCDAKNAQYTGPKSNDMNDDQCVKVSMQKITVSEATAAKKLQEFIGGKATAINVPIISSMTKKYKAAYVGGADLQALKKFVSEGNKRLDAVNAIVSNASCIVSDAVSGMICENPALISPSGNCYTNRRMAACLRDAEIILRYVSYSLLSGDSSVLEDRCLGGLKETYASLGVPAAGNARAVGIMKATCVAFINNTSNQKKLSTPAGDCSALASECAGYFDKVTSAL
4LMS_1_k12
1
-8.5
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753
P20586
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HMKTQVAIIGAGPSGLLLGQLLHKAGIDNVILERQTPDYVLGRIRAGVLEQGMVDLLREAGVDRRMARDGLVHEGVEIAFAGQRRRIDLKRLSGGKTVTVYGQTEVTRDLMEAREACGATTVYQAAEVRLHDLQGERPYVTFERDGERLRLDCDYIAGCDGFHGISRQSIPAERLKVFERVYPFGWLGLLADTPPVSHELIYANHPRGFALCSQRSATRSRYYVQVPLSEKVEDWSDERFWTELKARLPSEVAEKLVTGPSLEKSIAPLRSFVVEPMQHGRLFLAGDAAHIVPPTGAKGLNLAASDVSTLYRLLLKAYRE...
6JU1_1_k12
0
-3
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753
P27652
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdAvMvGaAaTaTeLaKeMeGeMeQlAaSdVpGpSdVlEvYvNvSlAvKvMlLlAqDvTlLlEcEvMvSvQvGnErIyKgLyAhLyYdPySnAcQnLqGhDhDpRvAsMvLlQqQcLlTlLvGvDnLhDwIkTyYkAdEwFqGlRvMcGcLvWpIvPvRlAsEvAlVqMfLqPwYcVlAqKvDaFvDvHlLvRvRcMcFcEpSdDpFnGvQvGvVsRqDvEcMcLcQvKvFrNqWkRhAfLlDdTkWfYwNdGfTfRkEwTkTfSfNqRdPeLdNaSaIlEvDvFqKaGaLaKqLeReVePaNpAdKdQrNrLqNlYlAs...
GAMGATTLKMGMQASVGSVEYNSAKMLADTLEEMSQGEIKLALYPSAQLGDDRAMLQQLTLGDLDITYAEFGRMGLWIPRAEAVMLPYVAKDFDHLRRMFESDFGQGVRDEMLQKFNWRALDTWYNGTRETTSNRPLNSIEDFKGLKLRVPNAKQNLNYAKLSGASPTPMSFSEVYLALQTNAVDGQENPLPTIKTMKFYEVQKNLAMTHHIVNDQMVIISESTWQKLSDTDKDIIQKAVQKVGDAHTQTVKTQEAELVSFFKSEGINVTYPDLEPFREAMQPLYKEFDSNIGQPIVSKLAAM
9FVB_2_k12
0
-3.1
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444205
P16094
[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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DVSFRLSGADPSSYGMFIKDLRNALPHTEKVYNIPLLLPSVSGAGRYLLMHLFNYDGNTITVAVDVTNVYIMGYLALTTSYFFNEPAADLASQYVFRSARRKITLPYSGNYERLQIAAGKPREKIPIGLPALDTAISTLLHYDSTAAAGALLVLIQTTAEAARFKYIEQQIQERAYRDEVPSSATISLENSWSGLSKQIQLAQGNNGVFRTPTVLVDSKGNRVQITNVTSNVVTSNIQLLLNTKNI
3V2K_3_k12
0
-4.7
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s100
P13254
[CH3][CH0][=CH0][Branch1][Ring1][OH0][H][CH0][Branch2][Ring1][Ring1][CH2][NH0][Branch1][C][H][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][SH0][H][=CH0][Branch1][=N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][CH2][NH0][Ring2][Ring1][N][H]
CC1=C(O)C(CN[C@@H](CCS)C(=O)O)=C(COP(=O)(O)O)CN1
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5X30_3_k12
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71660626
P08235
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C[C@@H]1OC(=O)C(c2ccc(F)cc2)=C1c1ccc2c(c1)NC(=O)CO2
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3WFG_2_k12
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753
O34925
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8AQ6_3_k12
0
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311
P00918
[C@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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GETLGEKWKSRLNALGKSEFQIYKKSGIQEVDRTLAKEGIKRGETDHHAVSRGSAKLRWFVERNLVTPEGKVVDLGCGRGGWSYYCGGLKNVREVKGLTKGGPGHEEPIPMSTYGWNLVRLQSGVDVFFIPPERCDTLLCDIGESSPNPTVEAGRTLRVLNLVENWLSNNTQFCVKVLNPYMSSVIEKMEALQRKHGGALVRNPLSRNSTHEMYWVSNASGNIVSSVNMISRMLINRFTMRHKKATYEPDVDLGSGTRN
2P41_1_k12
0
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679
P16442
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7G8F_2_k12
0
-2.3
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174
P0A3T2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4DDD_2_k12
0
-3.5
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78225628
Q643C8
[CH2][Branch1][=N][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCNC1CCCCC1
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KKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVVLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNVARCWTYETAVALDCEIPNE...
4LXZ_2_k12
0
-4.6
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444205
Q05909
[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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1UBZ_3_k12
2
-5.5
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1102
Q9HX08
[NH0][Branch1][C][H][Branch1][#Branch2][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCNCCCN
MdSvVqIaKdPqDkMfKkIeKwLeRkMeEwGeAdVaNaGrHqPtFwAmIkEiGkViGwLmGaKgPqFqEqGlKkQiSkMmDkLmKaVtKdEdGrGpPlLdPqFwAaYpDvIvLcTvMvAvFvNaRnVsFsAaKnYePdEpNpIwVdDdYpFqKvQqSlFpPqEaGgYkSkWkEwRkSwMkIaYwEpDqGgGkIiCkNiAkTiNwDgIwThLdDdGrDrCyYiIyCiEyImRyFmDyGiVyNdFdPdAcNpGdPcVtMsQvKvRfTfVdKaWkEdLwSwTkEkKkLwYaVdRdDpGqVwLiKkSiDkGtNwYiAwLtSfLg...
MSVIKPDMKIKLRMEGAVNGHPFAIEGVGLGKPFEGKQSMDLKVKEGGPLPFAYDILTMAFNRVFAKYPENIVDYFKQSFPEGYSWERSMIYEDGGICNATNDITLDGDCYICEIRFDGVNFPANGPVMQKRTVKWELSTEKLYVRDGVLKSDGNYALSLEGGGHYRCDFKTTYKAKKVVQLPDYHSVDHHIEIISHDKDYSNVNLHEHAEAHSESVIKPDMKIKLRMEGAVNGHPFAIEGVGLGKPFEGKQSMDLKVKEGGPLPFAYDILTMAFNRVFAKYPENIVDYFKQSFPEGYSWERSMIYEDGGICNATNDITL...
3LS3_1_k12
0
-4.3
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79025
P32882
[C@@H1][Branch1][Ring1][OH0][H][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][P]
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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VLHDGFNFDPAIPKADEPLTITFKAPEGSNFYGYADDLYLHSGTGANWTGAPTWGDNQNKYRLKKTKDNVWSITLSSSIRHFYSVAPSTPLQTINLIVRDAEGSQQTYDYATLVEDSQNGFIWEEPQKAPLPISGEEKEGIHIHSATSIMLVLYDKDSQGGHKDCVFVTGNFNNWKLDSRYMMKYDETNHCWWITLEELTAGETQFQYFVYSASDGGTYLCDPYCEQALEKGVDTNFPTGAQAPYVSVVSTNPQPYQWSAGEFEMKNKENPVIYELLLRDFTSSGNLAGAMEKLPYLKELGIDAIELMPVQEFAGNDSWG...
8DL2_5_k12
0
-4.5
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679
P15090
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7G1V_3_k12
0
-2.4
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174
P0C6U8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdGaFdRdKfMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTaTiLaNiGwLgWaLaDfDqTkVtYkCfPfRlHcVnIqCpTdApEvDqMqLaNpPhNdYsEvDvLsLpIvRvKdSdNqHvSrFiLwVmQdAdGdNpVdQiLwRrVfIdGdHwSdMdQqNaCgLmLiRiLtKgVtDpTgStNsPpKsThPwKaYeKeFwVdRaIdQdPfGlQaTkFwSkVwLfAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNlHrTwIiKqGdSdFhLdNpGrSrCfGrStVwGiFwNdIdDdYpDrCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGV
7LCQ_1_k12
0
-3
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162679101
Q9HD34
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7E3M_1_k12
1
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90655273
Q60182
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OS(O)(O)CCN1CCOCC1
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5PXT_1_k12
0
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174
P20711
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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LSAEDAKKLTELAENVLQGWDVQAEKIDVIMALVWKVHTDSGAVCLKRIHRPEKKALFSIFAQDYLAKKGMNVPGILPNKKGSLYSKHGSFLFVVYDWIEGRPFELTVKQDLEFIMKGLADFHTASVGYQPPNGVPIFTKLGRWPNHYTKRCKQMETWKLMAEAEKEDPFSQLYLQEIDGFIEDGLRIKDRLLQSTYVPWTEQLKKSPNLCHQDYGTGNTLLGENEQIWVIDLDTVSFDLPIRDLRKMIIPLLDTTGVWDDETFNVMLNAYESRAPLTEEQKQVMFIDMLFPYELYDVIREKYVRKSALPKEELESAFEY...
2Q83_2_k12
0
-2.1
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753
Q59478
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5ZU5_1_k12
0
-3.9
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65082
O14649
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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
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6RV4_1_k12
1
-8.8
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s718
P09622
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8H8R_7_k12
1
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s143
P00698
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4Q7U_1_k12
1
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753
P9WKD3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MDLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIRYSDGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELNRDPPGDERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFPADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPREALLAEAATCVAGVLALE
6H2C_3_k12
0
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s631
P58154
[CH3][CH1][NH0][Branch1][C][H][CH2][CH2][CH2][C@][Ring1][#Branch1][CH2][CH2][CH2][CH2][C@@][Ring1][=Branch1][OH0][CH1][=CH1][OH0][Ring1][Branch1]
CC1NCCC[C@]12CCCCC21OC=CO1
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8QX2_2_k12
1
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176
Q02219
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3X1G_2_k12
0
-2.5
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s737
P38491
[CH2][Branch1][=Branch2][CH1][=CH1][CH2][CH1][=CH1][CH2][CH2][CH3][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][C@H1][Branch1][C][CH3][CH3]
CCCC=CCC=CCCCC(=O)OC(C)C
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5D1R_1_k12
2
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679
O43148
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7ABE_5_k12
0
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753
G0SDW4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5K8P_1_k12
0
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753
O29953
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7YQ1_2_k12
0
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79015
P15090
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
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7FWJ_1_k12
0
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s607
P15121
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2ACS_1_k12
1
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s638
B8H1Z0
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7MST_2_k12
1
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176
P9WNX1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4MGH_1_k12
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753
P00178
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5F9J_1_k12
0
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444205
P09871
[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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8TYP_1_k12
0
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s299
P08173
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YFQSMSVGFIGAGQLAFALAKGFTAAGVLAAHKIMASSPDMDLATVSALRKMGVKLTPHNKETVQHSDVLFLAVKPHIIPFILDEIGADIEDRHIVVSCAAGVTISSIEKKLSAFRPAPRVIRCMTNTPVVVREGATVYATGTHAQVEDGRLMEQLLSSVGFCTEVEEDLIDAVTGLSGSGPAYAFTALDALADGGVKMGLPRRLAVRLGAQALLGAAKMLLHSEQHPGQLKDNVSSPGGATIHALHVLESGGFRSLLINAVEASCIRTRELQSMADQEFQSMSVGFIGAGQLAFALAKGFTAAGVLAAHKIMASSPDMD...
8TD9_1_k12
1
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10834862
P31224
[C@H1][Branch1][S][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch1][Ring2][CH2][OH0][H][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCC
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6ZO9_5_k12
2
-6
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753
P0A385
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQKSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
6GDP_4_k12
0
-2.6
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7ORB_6_k12
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753
P55097
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8SWZ_2_k12
0
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174
P45024
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SALRVGTDGIYPPHSFHAQDGRGELTGFDIDLIKEVAHRLNLKVEFFETAVSGLITGLDTNRYDVLVNVAITPERQKKYDFSIPYIAHRVLLVVRSDQQDIRSFKDLTDKTVAQILGTDLSRFAKELKSHLVFSHNFEQSLQLLLSKRTDATMIPDIPFFNFLERRPHDGNLFKIADRMKDNSAVAFMMRKGNNKLTRSINEILCAIHLDGTYKKIFDRYFDKNIISSVPGCSS
6AAL_1_k12
0
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s601
P98119
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1A5I_1_k12
1
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92209620
P24133
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4J6H_1_k12
1
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753
P18031
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2VGD_3_k12
0
-2.5
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174
P81371
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
QdKfKfSeIeYeVeAeYaTqGaGaTqIqGqMdQcPqVdSpGcHrLnQvRvQlLvAvLpMvPcElFcHvDdPpElMfPgDhFyTdIyHdEyYdAvPvLrIdDqSqSvDpMdTfPlEvDnWlQlHvIvAlNvDvIcQvQvNcYvDvLvYgDqGaFyVeIyLeHhGhTdDpTcMqAlFlTsAlSlAlLsSqFlMqLwEpNqLqApKaPyVyIeIyTeGySfQpIhPyLcApEdLpRpStDvGsQvTvNqLvLrNvAvLrYsLcAsAgNpHvPiVdNrEgVrSwLyFdFfNlNqQfLtFaRnGsNqRqTkTdKaAdHdApDhGd...
QKKSIYVAYTGGTIGMQPVSGHLQRQLALMPEFHDPEMPDFTIHEYAPLIDSSDMTPEDWQHIANDIQQNYDLYDGFVILHGTDTMAFTASALSFMLENLAKPVIITGSQIPLAELRSDGQTNLLNALYLAANHPVNEVSLFFNNQLFRGNRTTKAHADGFDAFASPNLSVLLEANGPLIVHRITPQPIGVVTIYPGISGAVVRNFLLQPVKALILRSYGVGNAPQKAELLDELKNASDRGIVVVNLTQSISGSVNMNALAQAGVISGFDMTVEAALTKLHYLLSQSLSPNEIRQLMQQNLRGELTDT
7R69_1_k12
0
-2.7
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753
P43133
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
IdTdGfTaSkTdVkGaVwGeRaGaVpLvGgDdQiKdNiIaNiTwTgYdSdTqYwYtYfLlQwDhNpTpRaGfNnGiIeFwTeYaDeApKpYqReTaTdLpPdGhShLtWdAtDhArDpNrQyFqFyAdSnYvDrAhPlArVvDlAlHsYvYlAvGvVlTlYqDcYcYcKcNvVqHvNvRaLrSfYlDqGsNrNrAdAyIaRySeSyVeHnYyShQpGqYdNpNdAwFaWdNpGqShQyMiVyYwGhDcGhDnGlQfTfFwIgPtLqSsGsGqIsDlVrVsAqHlErLsTvHlAsVnTlDcYnTaAqGnLaIaYcQaNaEq...
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
5M9W_1_k12
0
-2.5
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444205
P23819
[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
HdHpPcCcClSvNvPqCaQfNqRpGwEdCwMdSdTdGpFdDnQdYiKaCtDhCcTpRpTsGqFaYdGdErNrCrTpThPhEdFpLvTrRvIvKcLvLvLpKdPdTdPpNlTvVvHlYvIvLqTqHdFpKlGvVvWqNvIvVqNqNpIpPvFvLsRlSlLvIvMlKlYvVvLlTvSvRlSfYvLqIaDdSpPlPaTaYaNfVlHvYdGqYgKgSdWpEcAqFnSpNpLlSfYfYfTtRaAsLhPhPfVnAdDpDpCaPcTdPlMqGgVdKdGfNdKsEdLfPfDqSlKvElVlLcEvKqVwLaLaRaRdEdFfIaPfDqPl...
HHPCCSNPCQNRGECMSTGFDQYKCDCTRTGFYGENCTTPEFLTRIKLLLKPTPNTVHYILTHFKGVWNIVNNIPFLRSLIMKYVLTSRSYLIDSPPTYNVHYGYKSWEAFSNLSYYTRALPPVADDCPTPMGVKGNKELPDSKEVLEKVLLRREFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPGFTRGLGHGVDLNHIYGETLDRQHKLRLFKDGKLKYQVIGGEVYPPTVKDTQVEMIYPPHIPENLQFAVGQEVFGLVPGLMMYATIWLREHNRVCDILKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQH...
3HS6_2_k12
2
-6.1
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174
P26664
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7L7P_1_k12
0
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8172
C0LTL9
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6UH3_1_k12
0
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445395
Q48H03
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7K64_1_k12
1
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11005
P00748
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6SU3_5_k12
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753
P30922
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4MAV_3_k12
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Q45T69
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2Y6W_2_k12
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76516
B7NMI8
[CH2][Branch1][Ring2][CH2][CH2][CH3][OH0][CH2][OH0][H]
CCCCOCO
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2XTU_1_k12
0
-3.4
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753
P00396
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6LH7_1_k12
0
-2.6
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176
P42330
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4F8P_2_k12
0
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5288834
P17342
[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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MLKKKQLTVLDLHPGAGKTRRVLPEIVREAIKKRLRTVILAPTRVVAAEMEEALRGLPVRYMTTAVNVTHSGTEIVDLMCHATFTSRLLQPIRVPNYNLNIMDEAHFTDPSSIAARGYISTRVEMGEAAAIFMTATPPGTRDAFPDSNSPIMDTEVEVPERAWSSGFDWVTDHSGKTVWFVPSVRNGNEIAACLTKAGKRVIQLSRKTFETEFQKTKNQEWDFVITTDISEMGANFKADRVIDSRRCLKPVILDGERVILAGPMPVTHASAAQRRGRIGRNPNKPGDEYMYGGGCAETDEGHAHWLEARMLLDNIYLQDG...
5RHX_3_k12
0
-3.8
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753
Q9UKK9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PLPFFPPLYLGGPEITTENCEREPIHIPGSIQPHGALLTADGHSGEVLQMSLNAATFLGQEPTVLRGQTLAALLPEQWPALQAALPPGCPDALQYRATLDWPAAGHLSLTVHRVGELLILEFEPTETGPHALRNAMFALESAPNLRALAEVATQTVRELTGFDRVMLYKFAPDATGEVIAEARREGLHAFLGHRFPASHIPAQARALYTRHLLRLTADTRAAAVPLDPVLNPQTNAPTPLGGAVLRATSPMHMQYLRNMGVGSSLSVSVVVGGQLWGLIACHHQTPYVLPPDLRTTLESLGRLLSLQVQVKEALE
3S7O_2_k12
0
-3.5
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311
O86034
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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NLNGKTAVVTGAASGIGKEIALELAKAGAAVAIADLNQDGANAVADEINKAGGKAIGVAMDVTNEEAVNTGIDKVAEAFGSVDILVSNAGIQIVNPIENYSFADWKKMQAIHVDGAFLTTKAALKHMYKDDRGGVVIYMGSVHSHEASPLKSAYVTAKHGLLGLARVLAKEGAKHNVRSHVVCPGFVRTPLVDKQIPEQEEVIKKVMLGNTVDGVFTTVQDVAQTVLFLSAFPSAALTGQSFIVSHGWFMQ
8DT1_1_k12
0
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62551
P29474
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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SVLASCPKKPVSSYLRFSKEQLPIFKAQNPDAKTTELIRRIAQRWRELPDSKKKIYQDAYRAEWQVYKEEISRFKEQLTPSQIMSLEKEIMDKHLKRKAMTKKKELTLLGKPKRPRSAYNVYVAERFQEAKGDSPQEKLKTVKENWKNLSDSEKELYIQHAKEDETRYHNEMKSWEEQMIEVGRKDLLRRTIKKQRKSVLASCPKKPVSSYLRFSKEQLPIFKAQNPDAKTTELIRRIAQRWRELPDSKKKIYQDAYRAEWQVYKEEISRFKEQLTPSQIMSLEKEIMDKHLKRKAMTKKKELTLLGKPKRPRSAYNVYV...
6HB4_1_k12
0
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753
P00746
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEGKVQVLLGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKATLGPAVRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLDRATCNTERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTSGSRVCGNRKKPGIYTRVASYAAWIDSVLASA
8DEA_2_k12
0
-3
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s39
P35747
[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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3HL2_2_k12
0
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446996
P45481
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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5IJ3_3_k12
0
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13148255
B6JNP2
[CH3][N@+1][Branch1][C][CH3][Branch1][C][CH3][OH0][H]
C[N+](C)(C)O
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3EV5_1_k12
0
-2.3
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176
Q9H790
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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8Q50_2_k12
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P00751
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6VDX_2_k12
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2DEI_1_k12
2
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s11
Q9GK12
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QQATKHESLLDQLSLKGKVVVVTGASGPKGMGIEAARGCAEMGAAVAITYASRAQGAEENVKELEKTYGIKAKAYKCQVDSYESCEKLVKDVVADFGQIDAFIANAGATADSGILDGSVEAWNHVVQVDLNGTFHCAKAVGHHFKERGTGSLVITASMSGHIANFPQEQTSYNVAKAGCIHMARSLANEWRDFARVNSISPGYIDTGLSDFVPKETQQLWHSMIPMGRDGLAKELKGAYVYFASDASTYTTGADLLIDGGYTTR
7KRG_1_k12
1
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8117
P29894
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7UIA_1_k12
0
-3.4
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s631
P19139
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CC(C)NC(=O)COc1cccc(C2NC(NC3=CC4=CNNC4C=C3)=C3C=CC=CC3N2)c1
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7Z39_2_k12
1
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121334219
P52333
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][SH0][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][CH0][Branch1][S][CH2][CH0][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH0][=Branch1][C][=OH0][NH0][Ring2][Ring1][N][Ring2][Ring1][Branch1]
CN(C)c1c(Cc2cccc3ccccc23)cc(=O)n2c1SC[C@H]2C(=O)O
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6EV0_3_k12
1
-11.2
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OCC(O)CO
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174
P16278
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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176
P67963
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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8134
A0A0H3K6Z8
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
AdPcRvGvEvRvTvRvRlRvAvLlElRvDvIlAqAvIlWlAcEvTlLlGvRhDpStVdGdPqHpEdDfFcAvAvLsGvGhNdSpIvHsAlIvIsTqNvRvVvEcEvLvVvDvAhEhLdSdIsRcVlLcLvEvTqRrTgVsAnGsMsTsDvHvVvHvAvTvLvTd
APRGERTRRRALERDIAAIWAETLGRDSVGPHEDFAALGGNSIHAIITNRVEELVDAELSIRVLLETRTVAGMTDHVHATLT
4NEO_2_k12
0
-2.5
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2782689
P50225
[CH1][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH0][Ring1][#Branch2][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1]
O=C(O)c1ccc(-c2ccc(F)cc2)cc1
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MKFTVEREHLLKPLQQVSGTLPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLDGGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFNVSYVLD...
4N98_2_k12
2
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s766
P97438
[NH0][Branch2][Ring1][=Branch2][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][O][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][H][CH1][=CH1][Ring1][N][Branch1][C][H][CH2][CH0][=CH0][Branch1][C][ClH0][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][Branch2]
CCC(=O)Nc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1
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KWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHPCVSDQELDELIQQIVAAINAGSHWDLGSSFFFAGTVITTIGFGNISPRTEGGKIFCIIYALLGIPLFGFLLAGVGDQLGTIFGKGIAKVEDTFIKWNVSQTKIRIISTIIFILFGCVLFVALPAVIFKHIEGWSALDAIYFVVITLTTIGFGDYVAGGSDIEYLDFYKPVVWFWILVGLAYFAAVLSMIGDWLRVIAKKTKEAVGEFRAHAAEWTANV
8UF6_2_k12
1
-10.4
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s607
P07741
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)[C@@H]2NCN1
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6FCL_1_k12
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445184
P81461
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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2EF6_2_k12
2
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6503
Q16790
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NC(CO)(CO)CO
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5FL5_1_k12
0
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446996
P24627
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70931
Q8NBS9
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOCCOC
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MTPLETVQLFLARVNALDLDGACALLAEDVVYDNVPMPTVHGRAAARAFLSQLPATAIDWETHAIAATGDAARGTVLTERTDRFTLADGRTLAIRVMGAFDVADGSITAWRDYFDLGQFMAQMAPMTPLETVQLFLARVNALDLDGACALLAEDVVYDNVPMPTVHGRAAARAFLSQLPATAIDWETHAIAATGDAARGTVLTERTDRFTLADGRTLAIRVMGAFDVADGSITAWRDYFDLGQFMAQMAP
5AII_6_k12
0
-3.4
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8117
P50120
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MDEFEMIKRNTSEIISEEELREVLKKDEKSAGIGFEPSGKIHLGHYLQIKKMIDLQNAGFDIIIELADLHAYLNQKGELDEIRKIGDYNKKVFEAMGLKAKYVYGSEWMLDKDYTLNVYRLALKTTLKRARRSMELIAREDENPKVAEVIYPIMQVNSIHYKGVDVAVGGMEQRKIHMLARELLPKKVVCIHNPVLTGLDGEGKMSSSKGNFIAVDDSPEEIRAKIKKAYCPAGVVEGNPIMEIAKYFLEYPLTIKRPEKFGGDLTVNSYEELESLFKNKELHPMDLKNAVAEELIKILEPIRKRLLEHH
4PBR_3_k12
0
-2.8
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753
P00760
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
2ZDN_1_k12
0
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445395
Q92974
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6OHK_2_k12
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447053
P43122
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