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
s17
P60016
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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QSVLTQPPSVSAAPGQMVTISCSGSSSNIGKNYVSWYQQLPGAAPKLLIFDNNKRPSGTPDRFSGSKSGTSATLVITGLQTGDEADYYCGTPDRSLSVVFGGGTKVTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTEC
4OT1_1_k12
0
-3.8
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4867
P83811
[CH2][Branch1][#C][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCOCCOCCO
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PKLMVVVGGQAPKAIRSVECYDFKEERWHQVAELPSRRCRAGMVYMAGLVFAVGGFNGSLRVRTVDSYDPVKDQWTSVANMRDRRSTLGAAVLNGLLYAVGGFDGSTGLSSVEAYNIKSNEWFHVAPMNTRRSSVGVGVVGGLLYAVGGYDVASRQCLSTVECYNATTNEWTYIAEMSTRRSGAGVGVLNNLLYAVGGHDGPLVRKSVEVYDPTTNAWRQVADMNMCRRNAGVCAVNGLLYVVGGDDGSCNLASVEYYNPTTDKWTVVSSCMSTGRSYAGVTVIDK
4CHB_2_k12
0
-3.4
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90655273
P58154
[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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18GS_2_k12
0
-4.1
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174
O75874
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5PDG_1_k12
0
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11483970
Q4U3Q4
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O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1
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3B3K_1_k12
1
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439709
Q7NDN8
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8DCF_3_k12
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79015
Q99046
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
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1RG8_1_k12
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8172
A2RI47
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4N4D_6_k12
0
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176
Q06187
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7LTZ_2_k12
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42632433
Q6P9V9
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119411
Q09472
[PH0][Branch1][Branch2][CH2][CH2][CH0][Branch1][C][OH1][=OH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH0][Branch1][C][OH1][=OH0]
O=C(O)CCP(CCC(=O)O)CCC(=O)O
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5W2O_3_k12
0
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178
P04761
[NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][Branch1][C][H][H]
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6WJC_3_k12
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753
P00734
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4KL1_3_k12
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174
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[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3ZQI_1_k12
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s97
Q04609
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5K5B_2_k12
1
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s489
Q6P988
[CH2][Branch2][Ring1][N][CH2][NH0][CH1][=CH0][Branch1][#C][CH2][NH0][CH1][Branch1][C][CH3][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][NH1][Ring1][=C][C@H1][Branch1][S][NH0][Branch1][N][CH0][=Branch1][C][=OH0][CH2][NH0][Branch1][C][H][OH0][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CC1NC=CN1CC1=CN(CC[C@H](NC(=O)CNO)c2ccccc2)NN1
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6T9S_4_k12
1
-8.8
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753
G2IQS7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5TL4_1_k12
0
-2.6
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753
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3SVE_1_k12
1
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174
P38840
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2RL3_2_k12
0
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15091580
A0A0H2URD6
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O=C(O)[C@@H]1C[C@H](O)[C@H](O)CO1
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1Y3N_2_k12
2
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5YK6_1_k12
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445184
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8PO9_2_k12
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64689
Q3L8N0
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4ZO9_1_k12
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444205
P18429
[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
AdRaPaCfIpPwKdSdFpGpYaSqSaVtVwCgVkCdNfAlTpYdCdDqSfFdLpGqTkFwSwRkYfEkSdTfRsSdGgRgRfMrEdLiSdMmGdPgIfQaAfNdHdTdGdTdGaLkLeLkTeLfQdPlEpQfKfFfQaKfVfKaGfFeGeGaAeMdTaDlAqAlAqLvNqIlLvAlLfSdPvPsAlQsNvLvLlLlKcSlYgFaSaElErGhIlGnYgNaIeIyReVyPeMqAaSdCwDqFqShIqRdThYdThYqAdDqTpPaDpDpFlQvLpHpNrFgSdLdPdEcEsDcTpKvLtKrIlPvLvIvHvRsAsLcQvLr...
ARPCIPKSFGYSSVVCVCNATYCDSFLGTFSRYESTRSGRRMELSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPAQNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLPEEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQPGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLGFTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPEAAKYVHGIAVHWYLDFLAPAKATLGET...
2VT0_2_k12
0
-3.3
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14257
P02945
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCC
IdTvGvRdPvElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAvFnTvMlYsLvScMvLnLvGpYnGqLwTdMfVaPaFaGpGnEdQtNfPiIdYrWlAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVlDvAhDdQpGvTlIsLcAlLlVnGvAlDsGnIlMlIsGvTlGqLsVvGlAlLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFvGpFrTlSvKsAlEvSvMd...
ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
6GAC_5_k12
0
-3.7
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s11
P68189
[NH0][Branch1][C][H][C@H1][Branch2][Ring1][=Branch1][C@@H1][NH0][Branch1][#Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][FH0][NH0][Branch1][C][H][CH1][=CH1][Ring1][=N][CH0][=Branch1][C][=OH0][CH1][=CH1][NH0][Ring2][Ring1][Branch1][CH0][=CH1][CH1][=CH1][CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1]...
O=C1C=CN(c2cccc(C(F)(F)F)c2)N[C@@H]1[C@H]1C=CNN1c1ccccc1F
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GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGE
5SG7_1_k12
1
-9.8
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16750120
P22629
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch1][OH0][H]
O[C@H]1[C@H](O)[C@H]1O
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GPAEAGITGTWSDQLGDTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNSKNAHSATTWSGQYVGGADAKINTQWLLTSGTTNANAWKSTLVGHDTFTKV
3WZP_2_k12
0
-3.2
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444205
P05979
[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
PdVaNaPpCcClYvYvPqCaQfHqQpGwIdCwVdRdFdGdLdDhRdYtQaCtDdCcTpRpTsGqYaSdGdPrNrCrTdIhPgEdIpWvTrWvLvRcTvTvLpRdPdSdPlSvFvIvHlFvLvLqTqHdGdRlWpLvWqDvFvVcNqAvTdFcIvRlDlTvLvMlRlLvVlLlTpVvRlSqNvLlIaPdSpPvPaTaYaNfIlAvHdDqYgIrSdWvEcSrFnSpNpVqSqYfYfTgRaInLhPgSfVnPdRpDpCaPpTdPlMqGrTpKaGfKdKnQdLaPfDaAlEvFvLlScRvRpFwLfLaRaRdKdFfIaPfDfPl...
PVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMGTKGKKQLPDAEFLSRRFLLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQ...
3N8Y_1_k12
0
-4.1
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s704
Q86U86
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Branch1][=N][NH0][CH2][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][CH2][Ring1][Branch2][CH1][=CH0][Branch1][=N][CH0][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][H][NH0][Ring2][Ring1][#Branch2][H]
NC1=C(N2CCC(O)CC2)C=C(c2ccccc2O)NN1
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MSPAYLKEILEQLLEAIVVATNPSGRLISELFQKLPSKVQYPDYYAIIKEPIDLKTIAQRIQNGSYKSIHAMAKDIDLLAKNAKTYNEPGSQVFKDANSIKKIFYMKKAEIEHHE
6ZNV_2_k12
1
-9.1
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753
P32021
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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NLQTFELPTEVTGCAADISLGRALIQAWQKDGIFQIKTDSEQDRKTQEAMAASKQFCKEPLTFKSSCVSDLTYSGYVASGEEVTAGKPDFPEIFTVCKDLSVGDQRVKAGWPCHGPVPWPNNTYQKSMKTFMEELGLAGERLLKLTALGFELPINTFTDLTRDGWHHMRVLRFPPQTSTLSRGIGAHTDYGLLVIAAQDDVGGLYIRPPVEGEKRNRNWLPGESSAGMFEHDEPWTFVTPTPGVWTVFPGDILQFMTGGQLLSTPHKVKLNTRERFACAYFHEPNFEASAYPLFEPSANERIHYGEHFTNMFMRCYPDRI...
5MOF_2_k12
0
-2.7
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446996
P0DOX7
[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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EVKLEESGGGLVQPGRSMKLSCVASGFIFSDYWMNWVRQSPEKGLEWIAQIRTNPYNYETYYSDSVKGRFTISRDDSKSSVYLQMKNLRSEDMGIYYCTWSHYALDNWGQGTSVTVSSASTKGPSVFPLAPTSGGTAALGCLVKDYFPEPVTVSWNSGVHTFPAVLQSSGLYSLSSVVTVPSSSLTYICNVNHKPSNTKVDKKVEDVVMTQTPLSLPVSLGDQASISCRSSQSLVHSDGNTYFHWYLQKPGQSPKLLIHRISNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYFCSQSTHIPWTFGGGTKLELKRTV...
7UEN_2_k12
2
-5.5
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s2
A3MU81
[NH0][Branch1][=C][CH2][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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VPGPITLIEPLSGNTSLLIKINAIHSVKKSPYQEIIIADTEDYGRVLILDDYIQSSYVDEQYYHESLVHPAMATHPNPRDVLILGGGEGATLREALKHGTVKRAVMVDIDRDVVELSRAYLPQMHQGAFDDPRAKVVIQDGFVYVEEAIKAGDKYDVIIMDLTDPYSSDIAKQLYTREFFAKIRRILNDDGVVVTQAGNSFYFPAEYDMVLEGVKANFPIVAEYEVWIPSFGYAVNFILGSLRYDPHALTPSEVDERLRARGVKTAFYTGRVHLALMNMPIHRKLRRKVPGPITLIEPLSGNTSLLIKINAIHSVKKSPY...
7XII_3_k12
0
-4.6
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444655
P00760
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSETYNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSASSFIITSNMFCAGYLEGGKDACQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGFYTKLCNYVSWIKQTIASN
3UNQ_1_k12
2
-5.7
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753
P13751
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7TUC_1_k12
0
-3
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174
Q8N539
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3JTW_1_k12
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8117
P0C024
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4E3Y_2_k12
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s603
Q96MU7
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CNC1NC(Cl)NC2=C1NCN2Cc1ccc(C(=O)O)cc1
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8Q4Q_1_k12
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51351826
P9WPX7
[C@@][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][CH1][=CH0][Branch2][Ring1][#Branch1][CH0][=CH1][CH1][=CH1][CH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][Ring1][=C][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][Ring2...
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2O)c1
LdIeVeNeVeIeNeGePpNpLlGqRaLpGaRdRpEpPcAvVfYaGhGnTdThHvDvEvLlVvAvLvIlEqRvElAcAvEvLlGvLyKgAyVdVyRdQySdDpSdEpAvQvLvLlDvWvIlHqQvAcAlDvAvAlEhPeVyIaLyNeAhGpGpLcTqHqTpSdVpAsLvRqDvAsCnAlEsLrSpAhPaLyIeEyVeHeIqSqNaVqHvAvRdEdEpFsRsRpHhSgYsLnSvPvIsAhTpGyVyIyVhGhLvGhIsQcGsYsLsLvAvLsRvYvLvAsEvHdLdIeVeNeVeIeNeGePaNpLlGqRaLqGlRvRdEdPd...
LIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHLIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
3N87_1_k12
1
-11.6
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8117
P25774
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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HPETLVKVKDAEDKLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGASKRGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW
3P98_2_k12
0
-2.9
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120722
P86993
[NH0][Branch1][N][CH0][=Branch1][C][=OH0][CH2][CH2][NH0][Branch1][C][H][H][Branch1][C][H][CH2][CH2][SH0][H]
NCCC(=O)NCCS
VdGqEdRkFdTkHdDkFdVqVfPaPqHcKqTaVpRcHnLvYpPvEvSdPpEvFcApEpApPdEsVwFhAdTpGvFvMvVvGvLsMqEvWvArCvVqRvAvMcApPvYvLdEdPpGqEkGgSkLdGwTdAdIdCdVkTaHfTaAdAtThPhPgGgLfTmVkTmVkTmAwEgLwRpSdVdEdGdRqRkLtSkWiRwViSwAiHqDrGvVpDgEgIgGmStGdTiHiEmRmAgVmIdHrLnEvKvFvNvAvKvVvRvQvKvTpPdMdRdVaGfEdRkFdTkHdDkFdVqVaPaPqHcKqTaVpRcHnLvYpPvEpSdPpEvFc...
VGERFTHDFVVPPHKTVRHLYPESPEFAEAPEVFATGFMVGLMEWACVRAMAPYLEPGEGSLGTAICVTHTAATPPGLTVTVTAELRSVEGRRLSWRVSAHDGVDEIGSGTHERAVIHLEKFNAKVRQKTPMRVGERFTHDFVVPPHKTVRHLYPESPEFAEAPEVFATGFMVGLMEWACVRAMAPYLEPGEGSLGTAICVTHTAATPPGLTVTVTAELRSVEGRRLSWRVSAHDGVDEIGSGTHERAVIHLEKFN
3P3I_2_k12
0
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3NKN_3_k12
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Q6Q271
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s30
Q8CM25
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CC(=O)C1=CN(Cc2ccc(F)cc2)C(C)N1
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RPLRLPDGPPCSQRSKFLLMDALKLSIEDPGIPLYDAIKCMRTFFGWKEPNVVKPHEKGINPNYLLSWKQVLAELQDIENEEKIPRTKNMKKTSQLKWALGEELRSLASWIQNEFNKACELTDSSWIELDEIGEDAAPIEHIASMRRNYFTAEVSHCRATEYIMKGVYINTALLNASCAAMDDFQLIPMISKCRTKEGRRKTNLYGFIIKGRSHLRNDTDVVNFVSMEFSLTDPRLEPHKWEKYCVLEVGDMLLRSAIGHVSRPMFLYVRTNGTSKIKMKWGMEMRRCLLQSLQQIESMIEAESSVKEKDMTKEFFENKS...
6CFP_1_k12
2
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12445340
P08709
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Cc1cc2c(cc1N)OCO2
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4Y4B_4_k12
2
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132990902
I1S104
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COc1ccc2c(c1)C(=O)N[C@H](C(=O)NC1(CN)CC1)Cc1ccc(c(Cl)c1)OCCCCO2
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6EXQ_2_k12
1
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Q97P33
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6SS7_1_k12
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3OUZ_1_k12
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Q28811
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6EUO_1_k12
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5HI8_1_k12
0
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s85
P00392
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1ZK7_2_k12
1
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444205
Q8CM25
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4CC1_1_k12
0
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447347
Q02127
[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]1O[C@@H](O)[C@H](O)[C@@H]1O
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EFDPRNNVAPSMDALIGETPAVYLKRMNDTAATIVLKLECENPMASVKDRLAYAIYDKAEKEGKIIPGKSVIVEATSGNTGIALAHIGTIRGYKVIIVMPESMSIERRCLMRIFGAEVILTPAALGMKGALEAVNRIVSNNPDAVSANQFATKYNAQIHEETTGPEIWRQTKGHVDCFVAGVGTGGTITGVARYLKSVGCGATIFAVEPAESPVLSFVPEVFEAALVDEVIQVSGDEAIDTAQKLPRTDGIFCGFSGGANVYAALQIAKRPEMAGKTIVTVIPSYGERYLSTALYSSIKDEVFALKVLSAADIFDPRNNV...
8B9Y_4_k12
2
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s578
Q27783
[NH0][NH0][Branch1][C][H][C@H1][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][NH0][Branch1][C][H][CH1][Ring1][O][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH1][C@@H1][Ring1][P][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][FH0][=CH0][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH0][...
CC1=C[C@H](Nc2cc(F)c(C(F)(F)F)c(F)c2)N2N[C@H](C(F)(F)F)NC2N1
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YNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFRDVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDEFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFS...
4ORM_2_k12
1
-12
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444205
P9WFX5
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7B7W_2_k12
0
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174
Q95460
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6S2H_2_k12
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753
P11838
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2XZP_1_k12
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3260010
P06010
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5O64_3_k12
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447685
O95180
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6C1E_3_k12
2
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s329
P04963
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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6NAZ_2_k12
1
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679
Q8EJW4
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTAGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL
4DE1_2_k12
0
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3FZ5_3_k12
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174
Q92918
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3CNG_2_k12
0
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8172
Q9SU72
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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GSITENTSWNKEFSAEAVNGVFVLCKSSSKSCATNDLARASKEYLPASTFKIPNAIIGLETGVIKNEHQVFKWDGKPRAMKQWERDLTLRGAIQVSAVPVFQQIAREVGEVRMQKYLKKFSYGNQNISGGIDKFWLEGQLRISAVNQVEFLESLYLNKLSASKENQLIVKEALVTEAAPEYLVHSKTGFSGVGTESNPGVAWWVGWVEKETEVYFFAFNMDIDNESKLPLRKSIPTKIMESEGIIG
6SKP_1_k12
0
-3.1
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753
P0A3G3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYVWRNIIPHVAPTHRCIAPDLIGMGKSDKPDLGYFFDDHVRFMDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIAFMEFIRPIPTWDEWPEFARETFQAFRTTDVGRKLIIDHNVFIEGTLPMGVVRPLTEVEMDHYREPFLNPVDREPLWRFPNELPIAGEPANIVALVEEYMDWLHQSPVPKLLFWGTPGVLIPPAEAARLAKSLPNCKAVDIGPGLNLLQEDNPDLIGSEIARWLSTLEIGIGTGFPFDPHYVEVLGERMHYVDVGP...
6ZVW_3_k12
0
-3.6
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2879
Q23760
[CH3][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2]
Cc1ccc(O)cc1
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6OO6_1_k12
2
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753
Q9I700
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4UHN_1_k12
0
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174
P00778
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3QGJ_3_k12
0
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s691
O34790
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7SSF_1_k12
1
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753
P46637
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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9EMU_1_k12
0
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1567
P9WMC1
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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1OV5_1_k12
0
-1.7
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448124
P17931
[CH2][Branch1][#Branch2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][C@H1][Branch1][C][CH3][NH0][Branch1][C][H][H]
C[C@H](N)C(=O)CCCCCC(=O)O
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4A0H_1_k12
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s1
O58456
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2HR8_1_k12
1
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10155881
P07700
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2Y02_3_k12
1
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s4
P24941
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Ring2][#C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH2][CH2][CH0][Branch1][=Branch2][NH0][Branch1][C][H][CH2][CH2][SH0][H]...
CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
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NRVLYPGTFDPITKGHGDLIERASRLFDHVIIAVAASPKKNPLFSLEQRVALAQEVTKHLPNVEVVGFSTLLAHFVKEQKANVFLRGLRAVSDFEYEFQLANMNRQLAPDVESMFLTPSEKYSFISSTLVREIAALGGDISKFVHPAVADALAERFKMNRVLYPGTFDPITKGHGDLIERASRLFDHVIIAVAASPKKNPLFSLEQRVALAQEVTKHLPNVEVVGFSTLLAHFVKEQKANVFLRGLRAVSDFEYEFQLANMNRQLAPDVESMFLTPSEKYSFISSTLVREIAALGGDISKFVHPAVADALAERFK
4RUK_3_k12
1
-8.8
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446996
896502
[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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2YG0_3_k12
2
-5.1
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1183
P49773
[CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Ring1][#Branch2][CH1][=OH0]
COc1cc(C=O)ccc1O
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ERPDLAWLDEVTMTQLERNPYEVYERLRAEAPLAFVPVLGSYVASTAEVCREVATSPDFEAVITPAGGRTFGHPAIIGVNGDIHADLRSMVEPALQPAEVDRWIDDLVRPIARRYLERFENDGHAELVAQYCEPVSVRSLGDLLGLQEVDSDKLREWFAKLNRSFTNAAVDENGEFANPEGFAEGDQAKAEIRAVVDPLIDKWIEHPDDSAISHWLHDGMPPGQTRDREYIYPTIYVYLLGAMQEPGHGMASTLVGLFSRPEQLEEVVDDPTLIPRAIAEGLRWTSPIWSATARISTKPVTIAGVDLPAGTPVMLSYGSA...
5OMR_1_k12
2
-5.9
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64960
P22102
[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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3IT9_1_k12
2
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753
P16152
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW
3BHJ_2_k12
0
-3.4
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177
P15121
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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TFVALYDYVSRTETDLSFKKGERLQIVNNTEGDWWLAHSLTTGRTGYIPSNYVAPSDAPPLPPR
4RTW_1_k12
0
-1.8
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8200
P15056
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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MSYNYVVTAQKPTAVNGCVTGHFTSAEDLNLLIAKNTRLEIYVVTAEGLRPVKEVGMYGKIAVMELFRPKGESKDLLFILTAKYNACILEYKQGESIDIITRAHGNVQDRIGRPSETGIIGIIDPECRMIGLRLYDGLFKVIPLDRDNKELKAFNIRLEELHVIDVKFLYGCQAPTICFVYQDPQGRHVKTYEVSLREKEFNKGPWKQENVEAEASMVIAVPEPFGGAIIIGQESITYHNGDKYLAIAPPIIKQSTIVCHNRVDPNGSRYLLGDMEGRLFMLLLEKEEVTLKDLRVELLGETSIAECLTYLDNGVVFVGS...
3EI3_1_k12
0
-3.2
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164695
P03366
[CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][CH1][=CH0][Ring1][=Branch2][SH0][CH0][=CH0][Branch1][Branch1][NH0][Ring1][=N][H][CH1][=CH1][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][=CH1][Ring1][O]
CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2
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SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGV...
5E4T_7_k12
1
-8.3
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81462
P04191
[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
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EFARPCIPKSFGYSSVVCVCNATYCDSFDPPALGTFSRYESTRSGRRMELSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPAQNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLPEEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQPGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLGFTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPEAAKYVHGIAVHWYLDFLAPAK...
2V3F_1_k12
2
-5.4
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3BDV_1_k12
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P00491
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5ZB5_1_k12
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4JKC_1_k12
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149747430
P39840
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CC=C(C)CCC=C(C)C=CC1=C(C)CCCC1(C)C
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7O8Z_3_k12
1
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s700
P19397
[CH0][=Branch1][=C][=CH1][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][Ring2][CH2][CH1][=OH0][CH1][Branch1][#C][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][CH3][OH0][H][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][#Branch2][H]
C[C@@H](O)[C@H](N)C1NC(=Cc2ccc(O)cc2)C(=O)N1CC=O
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6WVG_2_k12
2
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s706
P02945
[CH0][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][C@H1][Ring1][#C][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2]
Oc1ccc(C2=CNN[C@H]2c2ccc(O)cc2)cc1
EdIvAlIvTvHcHvVvKpEwGaHaEdKeAdDdPpSvQqFkEdLfLdKaVwLpGdQqGdSpFqGgKtVwFtLwViKaKgIcSdGdSpDrAhRrQaLiYwAiMkKgVkLdKwKlAvTpLaKdVqRdDpRnVdRrTdKdMvElRrDvIlLqVrEhVqNrHaPpFqIaVkKhLfHhYyAwFdQdTdEpGtKiLiYiLtItLiDhFdLaRfGfGaDwLqFvTvRvLcSvKvEvVvMaFdTdElEvDqVlKlFlYqLlAlEsLvAlLvAnLlDvHsLsHvSvLvGqIkIaYfReDdLpKaPrEnNqIwLtLaDhEqEqGgHgIiKh...
EIAITHHVKEGHEKADPSQFELLKVLGQGSFGKVFLVKKISGSDARQLYAMKVLKKATLKVRDRVRTKMERDILVEVNHPFIVKLHYAFQTEGKLYLILDFLRGGDLFTRLSKEVMFTEEDVKFYLAELALALDHLHSLGIIYRDLKPENILLDEEGHIKLTDFGLSKEGTVEYMAPEVVNRRGHTQSADWWSFGVLMFEMLTGTLPFQGKDRKETMTMILKAKLGMPQFLSPEAQSLLRMLFKRNPANRLGAGPDGVEEIKRHSFFSTIDWNKLYRREIHPPFKPATGRPEDTFYFDP
5D9L_1_k12
1
-7.8
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3777159
O67572
[C@@][Branch1][=Branch2][N@+1][Branch1][C][H][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
[NH3+]C(CO)(CO)CO
MdEqMvEvKvEvFlEvQvIcDvKvSvGvScWlAvAvIlYvQvDvIlRvHvEpAfSdDdFaPdSqRvVlAcKpLpPpKvNcKpNvRqNaRpYdRpDpVfSaPfFhDvHvSfRaIqKfLqHpQdEpDpNrDrYdIhNrAwSgLwIqKqMdEvEvAlQrRfSiYaIiLfThQaGaPaLaPpNvTcVlGlHvFvWvEsMsVcWvEvQlKqSfRqGeVeVeMeLeNeRdVcMdEaKpGrSdLgKlChAdQpYsWaPdQpKdEqEvKdEwMdIaFdEpDvTqNqLkKiLkTgLwIdSdEwDdIdKdSdYqYwTiVkRtQwLmEwLi...
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGD
7GT2_2_k12
0
-2.9
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679
Q9UBC3
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5BZM_2_k12
0
-2.5
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14257
P24397
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCC
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6GA5_5_k12
0
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1112
P00734
[CH0][=Branch1][C][=OH0][Branch1][Branch1][CH2][CH2][CH1][=OH0][OH0][H]
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2CF9_1_k12
0
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57889327
O75469
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4XHD_2_k12
1
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