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
31275
P84801
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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VARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGTQGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
6TN8_1_k12
0
-2.3
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8200
Q6TLF6
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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7BVQ_3_k12
0
-3.3
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8117
P69328
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5JD8_2_k12
0
-2.8
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12190
Q8DPT4
[C@H1][Branch1][Ring2][CH2][OH0][CH3][Branch1][Ring1][OH0][H][CH2][OH0][CH3]
COCC(O)COC
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DATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVQIYPVAALERIN
6NY0_2_k12
0
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s949
Q8R4A8
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5G53_1_k12
2
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13847
Q8IL11
[OH0][Branch1][Branch1][CH2][CH2][OH0][CH3][CH2][CH2][OH0][CH2][CH3]
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4R7M_2_k12
0
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s739
Q9NTG7
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4BN5_1_k12
1
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s750
Q1DB04
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VASYDYLVIGGGSGGLESAWRAAELGARAAVVESHKLGGTCVNVGCVPKKVMWNTAVHSEFMHDHADYGFPSCEGKFNWRVIKEKRDAYVSRLNAIYQNNLTKSHIEIIRGHAAFTSDPKPTIEVSGKKYTAPHILIATGGMPSTPHESQIPGASLGITSDGFFQLEELPGRSVIVGAGYIAVEMAGILSALGSKTSLMIRHDKVLRSFDSMISTNCTEELENAGVEVLKFSQVKEVKKTLSGLEVSMVTAVPGRLPVMTMIPDVDCLLWAIGRVPNTKDLSLNKLGIQTDDKGHIIVDEFQNTNVKGIYAVGDVCGKAL...
4GRT_1_k12
1
-12.3
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s710
Q8ZKF6
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1PG4_2_k12
1
-8.8
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445184
P12821
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5AM8_2_k12
0
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90655273
P0DOX8
[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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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQ
2V6N_1_k12
0
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154572778
Q9I700
[NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][SH0][CH1][Ring1][#Branch2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2]
NC1NNC(c2ccc(O)cc2)S1
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MFYGTVSSPDSGVYEMKIGSIIFQVASGDITKEEADVIVNSTSNSFNLKAGVSKAILECAGQNVERECSQQAQQRKNDYIITGGGFLRCKNIIHVIGGNDVKSSVSSVLQECEKKNYSSICLPAIGTGNAKQHPDKVAEAIIDAIEDFVQKGSAQSVKKVKVVIFLPQVLDVFYANMKKREG
5QI8_1_k12
2
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1045
Q8ZNC4
[CH2][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCN
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8D5R_5_k12
0
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117587709
Q9PPB4
[CH2][Branch2][Ring1][#Branch2][C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH2][C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch2][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H]
NCCCC[C@@](N)(CC[C@](N)(CCCCN)C(=O)O)C(=O)O
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7M06_2_k12
2
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s12
P53090
[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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6HNU_1_k12
1
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18525918
P11838
[OH0][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Ring1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0]
NCc1ccc(C(F)(F)F)o1
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4Y5A_3_k12
2
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447053
Q03111
[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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4UO3_3_k12
0
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s212
P37693
[NH0][Branch1][S][CH1][=CH0][NH0][Branch1][C][H][CH2][NH0][Branch1][C][CH3][NH0][Ring1][#Branch1][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][CH0][=CH1][CH0][=CH1][NH0][Branch1][C][CH3][NH0][Branch1][C][H][CH1][Ring1][#Branch1][CH1][=CH0][Ring1][O][ClH0][NH0][Branch...
CN1C=C2C=C(NC3NC(=O)N(C=C4NCN(C)N4)C(=O)N3Cc3cc(F)c(F)cc3F)C(Cl)=CC2N1
SdGaFdRdKqMdAaFdPdScGvKlVqElGqCqMwVkQkVkTaCqGpThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVrIlCdTdSpEvDqMqFaNpPhNpYsEvDvLsLvIvRpKdSdNqHvNsFmLwViQgArGdNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKeFwVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrShPgSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCqGqStVwGtFwNdIdDdYpDrCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMFNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMVLPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
9CMU_1_k12
1
-11.1
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5232593
P49841
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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KVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNV...
7Z1G_3_k12
0
-2.5
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311
P10901
[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
KdHqLdTdDpNpIpLlQaPqKfRaSdSpDpFdMdAdFdKdYdEpYaSfTqVvDnLlYqRvEpFpSaEvSvIlMqDvKvAlRvSvElVvEvIvLlEvSvVlNqRvQpGfRqYaKhPlNdVlEvSrLqKvLpHaEaVdPdElWqFvElDqAfKqLaGeIaFeLeDqWdGdPlWlSlVrPrGqYdAdPpLlKdGdAqEfAdSpTlGrGfSdYePsDvWcYcElFpLcMcDvNpLvYcKvEvYnHcDcEvVgWyGrApDvFcRhRsDlDsFsLfPqLlLlTaGlElNvFaNdSlElEvYvMvLvLlAcVvNlSlGsAgKqYaFy...
KHLTDNILQPKRSSDFMAFKYEYSTVDLYREFSESIMDKARSEVEILESVNRQGRYKPNVESLKLHEVPEWFEDAKLGIFLDWGPWSVPGYAPLKGAEASTGGSYPDWYEFLMDNLYKEYHDEVWGADFRRDDFLPLLTGENFNSEEYMLLAVNSGAKYFVPFTKHHAGWTMWESEFTKRNAVEMGPGRDIYKELIEAGKKYDMKMGFYFSVSEWEYPVIVDQNLSQWDPVKNLAIFQDALGQIPRATPLASYFPALHDRMISGKIPVKDYFADYMIPSFKEAVDKYDPDLVWYDGGWGSPVSISRTMETSAYFYNQAEG...
7XSH_4_k12
0
-4.4
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5288845
P00760
[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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GITGTWYNQLGSTFIVTAGADGALTGTAESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPGITGTWYNQLGSTFIVTAGADGALTGTAESGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKV
1NBX_1_k12
2
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439709
P31510
[C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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LTRVLGIQLGNTGTDYCVMNEDGDWEIVAREEGVFGKISCVFTLEESRRALREEIAPRVIERVRRVNPDLAVVGTIVDELGLILGPMIHEKTGVPTLAVYGDPWGAPDGDAVGAPYCVAEEYPNCVHVDVGAMAVVTPIRDGRPDFGDAVVSVGTFPLDLAARELLGKEYDEGGKKAAEGEVDENFRRELRSVDVDGKPVFGRVRGSLAPVPPEQERVLRDHIRDAGAPAEDVLRTLVELVAETIVINAAQYDMDLLVLSGGGVKNELLKRRVSELWEGDVSIFAGEELEARGLCLLGLRYLEGEPVPALPCEG
4BGA_3_k12
0
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753
Q8WWQ0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQ
3VB7_3_k12
0
-2.8
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5232593
Q6GI75
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
LdEvSvQqYkQaVwGaPdLwLpGdSaGdGlFqGaStVkYtSwGiIaRgVnSvDpNrLfPtVkAiIkKgHkVdEfKqDvRsIaSdDdWwGdEaLdPpNvGgTdRiVgPgMvEqVvVvLlLqKvKlVqSpSdGpFpSqGqVaIkRhLfLpDdWwFdEqRdPdDgSiFiVmLtIiLiEhRdPaEpPpVkQdDfLqFlDvFvIcTvEvRvGpAaLdQdElEqLlAlRlSqFqFlWvQsVnLlEvAsVqRvHsCsHvNvCsGqVkLfHqRqDaIdKaDrErNqIwLmIaDnLlNqRqGlEhLiKyLgIdDdFsGrSqGiAdLgLa...
LESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH
5O13_2_k12
0
-2.2
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s98
P09960
[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
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MLGNLKPQAPDKILALMGEFRADPRQGKIDLGVGVYKDATGHTPIMRAVHAAEQRMLETETTKTYAGLSGEPEFQKAMGELILGDGLKSETTATLATVGGTGALRQALELARMANPDLRVFVSDPTWPNHVSIMNFMGLPVQTYRYFDAETRGVDFEGMKADLAAAKKGDMVLLHGCCHNPTGANLTLDQWAEIASILEKTGALPLIDLAYQGFGDGLEEDAAGTRLIASRIPEVLIAASCSKNFGIYRERTGCLLALCADAATRELAQGAMAFLNRQTYSFPPFHGAKIVSTVLTTPELRADWMAELEAVRSGMLRLRE...
2AY7_2_k12
2
-6.8
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s364
P00918
[CH2][C@H1][Branch1][#Branch1][OH0][CH0][Branch1][C][CH3][=OH0][C@@H1][Branch1][#Branch1][OH0][CH0][Branch1][C][CH3][=OH0][C@@H1][Branch1][Branch2][OH0][CH1][Branch1][C][CH3][OH0][H][C@@H1][Branch1][Branch2][CH2][OH0][CH0][Branch1][C][CH3][=OH0][OH0][Ring2][Ring1][Branch2]
CC(=O)OC[C@H]1OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)O
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3HKN_1_k12
1
-7.2
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s59
Q3YUA6
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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MVLYFIGLGLYDERDITVKGLEIAKKCDYVFAEFYTSLMAGTTLGRIQKLIGKEIRVLSREDVELNFENIVLPLAKENDVAFLTPGDPLVATTHAELRIRAKRAGVESYVIHAPSIYSAVGITGLHIYKFGKSATVAYPEGNWFPTSYYDVIKENAERGMHTLLFLDIKAEKRMYMTANEAMELLLKVEDMKKGGVFTDDTLVVVLARAGSLNPTIRAGYVKDLIREDFGDPPHILIVPGKLHIVEAEYLVEIAGAPREILRVNV
2ELD_2_k12
1
-9.3
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s471
A4TPV4
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CC1(N)CCN(Cc2ccn3c2C(Nc2cc(O)cc(Br)c2)NCN3)CC1
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4NFN_1_k12
1
-9.4
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s59
P11609
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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EEERLEREHFWKIINAFRYYGTSMHERVNRTERQFRSLPANQQKLLPQFLLHLDKIRKCIDHNQEILLTIVNDCIHMFENKEYGIMPASTFDMDKLKSTLKQFVRDWSETGKAERDACYQPIIKEILKNFPKERWDPSKVNILVPGAGLGRLAWEIAMLGYACQGNEWSFFMLFSSNFVLNRCSEINKYKLYPWIHQFSNNRRSADQIRPIFFPDVDPHSLPPGSNFSMTAGDFQEIYSECNTWDCIATCFFIDTAHNVIDYIDTIWKILKPGGIWINLGPLLYHFENLANELSIELSYEDIKNVVLQYGFKVEVEKESV...
5YF2_2_k12
1
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16061417
Q9I685
[CH1][=CH0][Branch1][Ring2][CH2][CH2][CH3][CH1][=CH1][CH0][Branch1][#Branch2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH0][Ring1][S][OH0][H]
CCCc1ccc(Oc2ccccc2)c(O)c1
GdFqLaDaGpKaReIeLeLeTeGdLpLdSdNcRqSaIlAsYnGlIlAlKvAlCnKlRvEvGrAyEdLyAaFyTeYdVaGdDpRvFcKvDvRvIvTcEvFvAqAvEvFsGvShErLhVyFaPhCdDdVlAlDdDpAvQrIlDlAvLvFqAvSvLvKcTvHvWdDvSaLhDaGeLyVeHaSeIwGfFdAfPdRlElAcIlAdGaDdFlLvDrGsLdTdRpEvNrFlRvIvArHlDsItSlAaYvSsFqPvAvLsAvKvAsArLvPvMrLySaDqDqAhSeLyLeTyLeSaYaLpGlAlEvRdApIdPgNsYcNrTsMnGnLv...
GFLDGKRILLTGLLSNRSIAYGIAKACKREGAELAFTYVGDRFKDRITEFAAEFGSELVFPCDVADDAQIDALFASLKTHWDSLDGLVHSIGFAPREAIAGDFLDGLTRENFRIAHDISAYSFPALAKAALPMLSDDASLLTLSYLGAERAIPNYNTMGLAKAALEASVRYLAVSLGAKGVRVNAISAGPIKTLAASGIKSFGKILDFVESNSPLKRNVTIEQVGNAGAFLLSDLASGVTAEVMHVDSGFNAVVGGM
5I7V_1_k12
1
-8
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753
P0A2K1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7LV5_7_k12
0
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s1104
O92972
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CC=C(C)C=CC=C(C)C=C[C@H]1[C@H](C)CCCC1(C)C
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6MLB_3_k12
1
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s746
P0AEG4
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CC1=C(C(=O)O)SC(c2ccc(C(F)(F)F)cc2)N1
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4WF4_1_k12
1
-8.3
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s272
Q27701
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4QQ5_1_k12
1
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s126
Q70LM4
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CC1=C(O)[C@@H](C)NC=C1COP(=O)(O)O
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8SAE_3_k12
2
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33032
O00560
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7FT1_5_k12
0
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8172
P95629
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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7MY9_1_k12
0
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s679
P00514
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@@H1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][SH0][H][OH0][C@H1][Ring1][=Branch2][C@H1][Ring1][N][OH0][H]
NC1=C2NCN([C@@H]3O[C@@H]4CO[P@@](=O)(S)O[C@H]4[C@H]3O)C2NCN1
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1NE4_1_k12
2
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s799
Q6GEY3
[CH3][CH1][NH0][Branch1][C][H][NH0][Branch1][C][CH3][CH0][Branch1][C][CH3][=CH0][Ring1][Branch2][CH2][CH2][OH0][H]
CC1=C(CCO)C(C)NN1C
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MNYLNNIRIENPLTICYTNDVVKNFTANGLLSIGASPAMSEAPEEAEEFYKVAQALLINIGTLTAQNEQDIIAIAQTANEAGLPIVFDPVAVGASTYRKQFCKLLLKSAKVSVIKGNASEILALIDLDAVTIAKKAYAIYKTAIVITGKEDVIVQGDKAIVLANGSPLLARVTGAGCLLGGIIAGFLFRETEPDIEALIEAVSVFNIAAEVAAENENCGGPGTFSPLLLDTLYHLNETTYQQRIRIQEVEENMNYLNNIRIENPLTICYTNDVVKNFTANGLLSIGASPAMSEAPEEAEEFYKVAQALLINIGTLTAQNE...
5CGA_1_k12
2
-5.1
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998
Q9UKU7
[CH1][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH2][CH1][=OH0]
O=CCc1ccccc1
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1D6U_2_k12
2
-5.7
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444655
P10868
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][=Branch1][=N+1][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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ATYKVTLVRPDGSETTIDVPEDEYILDVAEEQGLDLPFSCRAGACSTCAGKLLEGEVDQSDQSFLDDDQIEKGFVLTCVAYPRSDCKILTNQEEELY
5AUI_1_k12
0
-3.6
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139307343
P00431
[CH3][CH0][=CH1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][SH0][Ring1][=Branch2]
CC1=CNC(N)S1
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LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHISGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWISSGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGYVRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGGGANNVFTNEFYLNLLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQDKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL
4NVB_1_k12
0
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s63
P00940
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90655273
Q5RD88
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2R5S_2_k12
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5288845
P01074
[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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RVCPRILLECKKDSDCLAECVCLEHGYCG
1LU0_2_k12
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311
P0A2K1
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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ALTVVGDWLGDARENDVFEHAGARDVIRREDFAKTGATTMREVLNRIPGVSAPENNGTGSHDLAMNFGIRGLNPRLASRSTVLMDGIPVPFAPYGQPQLSLAPVSLGNMDAIDVVRGGGAVRYGPQSVGGVVNFVTRAIPQDFGIEAGVEGQLSPTSSQNNPKETHNLMVGGTADNGFGTALLYSGTRGSDWREHSATRIDDLMLKSKYAPDEVHTFNSLLQYYDGEADMPGGLSRADYDADRWQSTRPYDRFWGRRKLASLGYQFQPDSQHKFNIQGFYTQTLRSGYLEQGKRITLSPRNYWVRGIEPRYSQIFMIGPS...
1PO0_1_k12
2
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753
Q55163
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2F67_2_k12
0
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4369116
Q16881
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH2][C@H1][Branch1][N][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][H][NH0][Ring1][=C][H]
C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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4UGO_2_k12
2
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8200
F8G0P2
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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8DSV_2_k12
0
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s17
P16094
[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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1EU1_2_k12
2
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445621
P33665
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
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4QWP_1_k12
0
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8761
Q54277
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O=C(O)CN(CCO)CCO
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5LLG_3_k12
0
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s780
P9WGR1
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Oc1ccccc1CN[C@H]1CC[C@@H](O)[C@H](O)[C@H]1O
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3EMQ_1_k12
1
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s589
P0DTC2
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)C2NC=N1
DdPdHdTdYlEpDdPqNvQvAlVqLvKpFqTfTdEaIaHdPpSvCqVkTdRfQdKaVfIdGaAaGdEpFfGgEtVkYgKwGtMwLgKdTpSpKpKdEiVaPiVkAiIkKdTwLgKdApGpYdTdEvKvQsRvVsDlFvLrGsEqAvGsIrMqGsQvFdSdHdHqNaIaIwRhLwEnGgVwIhSdKpYdKpPtMtMiItIiTtEhYdMqEpNqGaAfLqDlKvFsLlRlEvKcDpGpEpFdSdVlLlQlLlVlGvMqLlRlGlIaAlAvGqMlKlYrLcAvNvMvNvYhVfHqRqDdLdAaAsRnNqIwLgVhNhSpNvLr...
DPHTYEDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSPFRTVSEWLESIKMQQYTEHFMAAGYTAIEKV...
7KJA_1_k12
1
-7.2
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s644
P69907
[CH1][=CH0][Branch2][Ring1][Ring2][CH0][=CH1][CH1][=CH0][Branch1][#Branch2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][Ring1][=N][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][Ring1][O][NH0][Ring2][Ring1][O][C@@H1][CH2][CH2][NH0][Branch1][C...
CN1CCC(N2C=C(c3ccc(Oc4ccccc4)cc3)C3=C(N)NCNC32)CC1
RdIfIkVkVfAfLcYaDfYdEdAdIdHdHdEfDaLdSgFdQhKgGgDwQmMwVaVfLpEaEdSdGpEqWwWtKwAiRaStLpAvTpRrKdEtGgYiIdPgSvNvYrViAdRgVpDpSdLdEvTsEdElWqFeFdKeGpIdSeRlKlDnAqEfRvQqLqLpAfPpGpNhMdLfGqSaFkMhIkRyDaSyEpTpTpKhGpSfYiSkLiSwVgRwDaYaDdPpRvQpGgDiTgViKaHmYfKtIwRdTdGcFiYdIrSfPpRvSdThFdSdTdLvQvEvLvVlDvHvYlKcKpGpNhDpGwLdCrQgKrLhSdVhPyCtMdSd...
RIIVVALYDYEAIHHEDLSFQKGDQMVVLEESGEWWKARSLATRKEGYIPSNYVARVDSLETEEWFFKGISRKDAERQLLAPGNMLGSFMIRDSETTKGSYSLSVRDYDPRQGDTVKHYKIRTGFYISPRSTFSTLQELVDHYKKGNDGLCQKLSVPCMSSKPQKPWEKDAWEIPRESLKLEKKLGAGQFGEVWMATYNKHTKVAVKTMKPGSMSVEAFLAEANVMKTLQHDKLVKLHAVVTKEPIYIITEFMAKGSLLDFLKSDEGSKQPLPKLIDFSAQIAEGMAFIEQRNYIHRDLRAANILVSASLVCKIADFGLA...
3VS5_1_k12
1
-10.8
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s377
Q76LV2
[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][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][H][=C...
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(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
EdDaIeCeFeIaAeGaIdGqDdTcNqGaYvGsWnGvIvAlKlEvLvScKvRvNpVhKeIyIeFyGeIaWaPlPvVrYpNvIvFsMvKvNcYvKvNvGcKvFcDqNvDvMqIqIhDpKvDgKdKgMrNhIhLpDyMyLaPyFaDaAlSlFaDlTdApNvDvIdDdEpEvTvKvNpNdKpRrYpNvMvLdQdNlYhTyIlElDsVvAlNvLvIcHcQvKpYpGfKaIhNqMhLyVeHaSeLdAfNdAfKpEpVqQqKdDaLaLvNpTaSdRpKvGrYqLvDvArLlSsKrSqSaYvSsLvIvSsLnCcKvYnFrVvNvIrMy...
EDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKYTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDD
1NHG_2_k12
1
-11.6
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679
P06276
[OH0][=S@@][Branch1][C][CH3][CH3]
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6H4S_1_k12
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76023948
Q5SIJ1
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3ASJ_2_k12
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174
P43235
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3D77_1_k12
0
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s400
P29736
[NH0][Branch1][C][H][CH1][Branch1][O][CH1][=CH1][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH0][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH1][Ring1][Branch2][=CH1][CH1][Ring2][Ring1][#Branch2][NH0][CH2][CH2][NH0][Branch1...
CC1=CC(NC2=CC(N3CCN(C)CC3)NC(C=Cc3ccccc3)N2)NN1
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AFVTGVPSLKRSELETACEDFSNIIGSTSTCMLYKGTLSSGVEIAVASSLVTSAKDWSKENESQYRKKITNLSKVSHKNFMNLLGYCEEEHPFTRVMVFEYAPNGTLFEHLHVREAEKLDWMARLRISMGIAYCLEHMHQLQTPAALRNFDSTTVYLTDDFAAKVSDLEFWNPDMEDIVRKYGMVLLEILTGRVPSLENWVSRYFEGGMRLEELIDPSIGFFPEDTARALCEVVRSCIDRDPKKRPQMKEVAARMREITALGP
6EAS_2_k12
1
-7.8
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s734
F8WJP6
[C@H1][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=CH0][Ring1][=N][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH1][NH0][Ring1][Branch2][H]
CC1=CNC2=C(N1)[C@@H](O)NC(N)N2
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5VYR_2_k12
1
-7.7
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1032
Q9W0Y8
[CH0][=Branch1][C][=OH0][Branch1][Ring1][CH2][CH3][OH0][H]
CCC(=O)O
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2HUB_2_k12
0
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s452
Q60972
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
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PFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTG...
8AKE_2_k12
1
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753
P97443
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3N71_1_k12
0
-3
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s694
Q61062
[NH0][Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][O][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][=C][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][CH1][=CH1][Ring1][=N]
O=C(O)Cc1ccccc1C(=O)Nc1ccc(C2C=CNN2)cc1
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SSFKAADLQLEMTQKPHKKPPLVFGKTFTDHMLMVEWNDKGWGQPRIQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLRSAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPSLGVSQPTRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNYKLGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGRVREVFGSGTACQVCPVHRILYK...
5I60_2_k12
1
-9.4
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71660646
P11838
[C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][Branch2]
OC[C@@]1(O)CO1
GdEvLvKvAvIvAvQvEvLvKvAvIvAvKvEvCvKvAvIvAcEvLvKvAvIvAvQd
GELKAIAQELKAIAKECKAIAELKAIAQ
4KVU_2_k12
0
-2.5
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,1,1,0]
s712
P0DTC1
[C@@H1][Branch2][Ring1][#C][NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][OH0][C@H1][CH2][C@@][Branch1][=N][CH2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][CH2][Ring1][#Branch1][CH2][Ring1][#Branch2][H][Branch1][#Branch1][CH2][C@H1][Branch1][C][CH3][CH3][CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C]...
CC(=O)N1CC2(CC(OC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C2)C1
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FRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
7T42_2_k12
1
-7.9
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46926550
P29274
[CH0][=Branch1][C][=OH0][Branch1][O][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC(=O)OC[C@H](O)CO
DdGdAdPdPpIvMvGvSlSvVvYlIlTvVlElLlAvIlAlVvLlAlIqLvGlNlVvLlVlCvWvAlVcWvLpNdSvNvLnQpNdVlTlNcYvFlVvVnSqLlAsAvAlDlInAcVcGsVvLqAlIsPvFlAvIsTvIlSvTvGlFdCkAdAqClHlGvClLlFcIsAlCqFvVnLqVlLsTlQlSlSnIlFqSsLlLlAvInAlIvDlRlYlIcAcIlRpIpPvLvRcYnNdGvLpVdTdGpTvRvAsKvGvIsIsAvIvCsWsVvLvSsFcAcIqGsLsTvPlMsLvGpWqNwNqClGvQpPaKdEvGvKqNcHvSvQn...
DGAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLADLEDNWETLNDNLKVIEK...
5K2C_3_k12
0
-4.2
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8117
Q23917
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5XT0_1_k12
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753
P07550
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7Z6U_2_k12
0
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5288845
B8XA40
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C[C@@H](O)CC(C)(C)O
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1WUL_2_k12
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77586
Q03181
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CCOC(=O)CCc1ccc(O)c(O)c1
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4GQQ_1_k12
0
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444205
P58154
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4QAC_2_k12
0
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3776
P06654
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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MQYKLILNGKTLKGETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTE
2QMT_1_k12
0
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176
O60885
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5LBR_1_k12
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s14
P47229
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6PW0_1_k12
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174
A7J2C6
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7ZTN_2_k12
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4NXG_1_k12
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753
Q99873
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6T69_1_k12
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5FZ1_1_k12
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174
P22976
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8R3R_1_k12
0
-3.1
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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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3A89_1_k12
0
-3
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3776
B5VE90
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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4LL7_2_k12
0
-2.1
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444205
O43173
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5BO9_2_k12
0
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174
Q49117
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7ZEE_1_k12
0
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8117
Q8T6T2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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4RV8_3_k12
0
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176
P54802
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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2VIN_2_k12
0
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679
P81762
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7FX8_3_k12
0
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867
Q6F2U9
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
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6AGT_3_k12
0
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445184
P34205
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4MFL_3_k12
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P9WGR1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6HYU_1_k12
0
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446996
A8AWU7
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s769
P41182
[NH0][Branch1][C][H][C@H1][Branch2][Ring1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Ring1][=C][Ring1][#Branch2][CH2][C@H1][Branch1][=N][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH1][Ring1][#Branch1][CH3][NH0][NH0][Branch1][C][H][CH1][=CH0]...
CC1NC=CC=C1[C@H]1C[C@@H](C2=CC=CC3NC(N)=CC=C23)NC2C(F)=CNN21
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7BDE_1_k12
1
-7.1
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6503
Q3Z267
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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KRTLLFKNAELLVTMDDERREIRGGCLLVEGNRIVAVGGDELCAAPADEEIDLRGHIVIPGLINTHHHMFQSLTRVIPDAQDGELFDWLNNLYPIWAGLTPEMIRISTQTAMAELMLSGCTTSSDHLYVYPNGCRLDDSIDGAREIGMRFHACRGSMSVGRSKGGLPPDELVENEQAILEDSLRLIHSYHDAQRYSMLRIALAPCSPFSVSRELMVKTAQMAREQGVSLHTHLAENDSDVSYSQTHFGMTPAQYAEDLGWVGSDVWHAHCVKLDRAGISLFARTGTGVAHCPCSNMRLASGIAPIRAMLDEGVSVGLGVD...
8IS4_3_k12
0
-3.6
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445318
P77258
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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4AWS_3_k12
0
-4.5
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