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
753
P22102
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SLLSVPHTESVSLSTGSTVTIKGRPLVCFFNEPHLQVDFHTEMKEDSDIAFHFQVYFGNRVVMNSREFKIWKEEVESKNMPFQDGQEFELSILVLEDKYQVMVNGQAYYNFNHRIPVSSVKMVQVWRDISLTKFNVSN
7XXZ_1_k12
0
-3.1
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s743
P53634
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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DIKSVLLTAEQIQARIAELGEQIGNDYRGQDLLLITVLKGAVLFVTDLARAIPVPTQFEFMAVSSYGGVVRILKDLDRDIHGRDVLIVEDVVDSGLTLSWLSRNLTSRNPRSLRVCTLLRKPDAVHANVEIAYVGFDIPNDFVVGYGLDYDERYRDLSYIGTLDPR
4RHT_1_k12
2
-6.7
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90655273
Q6P9V9
[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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5C8Y_2_k12
2
-5.5
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4JTR_4_k12
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s535
O43173
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4DXO_1_k12
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832718
P0AGC3
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5R5V_1_k12
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4369116
P95629
[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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4UG5_2_k12
2
-6.1
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679
Q07869
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7G1A_1_k12
0
-1.8
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679
E2S063
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RFW_1_k12
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447685
Q05586
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8DIV_1_k12
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s631
P29474
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6NH2_1_k12
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679
P02945
[OH0][=S@@][Branch1][C][CH3][CH3]
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4QIY_2_k12
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445395
P03367
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2FAX_1_k12
1
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174
Q9Y616
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6N1M_1_k12
0
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446996
P29473
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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6EA7_2_k12
0
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673
P05164
[CH2][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][CH0][=Branch1][C][=OH0][OH0][H]
CN(C)CC(=O)O
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5HIM_3_k12
0
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79025
P00690
[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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1HX0_2_k12
2
-5.1
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62551
P14749
[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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3A22_4_k12
0
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5288834
Q9Y233
[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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2VMN_1_k12
0
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64960
P42196
[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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3OGS_5_k12
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Q97VT7
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4KEZ_2_k12
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92332561
P22069
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8172
P01911
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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8UKY_6_k12
0
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6503
P0AC41
[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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5GLM_4_k12
0
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445969
P16278
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][=Branch2][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][OH0][H]
OC[C@H](O)[C@@H](O)CO
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5EUK_2_k12
0
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753
P09960
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ELDGDQMISHRELWAKIANSINDINEQYLKVYEHAVSSYTQMYQDFSAVLSSLAGWISPGGNDGNSVKLQVNSLKKALEELKEKYKDKPLYPANNTVSQEQANKWLTELGGTIGKVSQKNGGYVVSINMTPIDNMLKSLDNLGGNGEVVLDNAKYQAWNAGFSAEDETMKNNLQTLVQKYSNANSIFDNLVKVLSSTISLDGDQMISHRELWAKIANSINDINEQYLKVYEHAVSSYTQMYQDFSAVLSSLAGQVNSLKKALEELKEKYKDKPLYPANNTVSQEQANKWLTELGGTIGKVSQKNGGYVVSINMTPIDNML...
8V5C_2_k12
0
-3
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s14
P03437
[C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=Branch2][OH0][C@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][=N][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@H1][Ring2][Ring1][=N][OH0][CH2][CH2][CH2][CH2]...
CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O
SdRpRfFpAcPvFvVvLlAvAvLlAvIvLlMlGvAvMlSlVvVvAqLlCcVdGdAqYpRhIdPhLvAvElAvWvAcAlLvSvGpDpPpAvAsQvQvAvRvAcVcLsLaDwIqRrApPlRlVlVvLlAlLlLlVqGqGlGlFlGqAlTlGlAlAlMqQcAlLlFvRvNhPlLpAgDgPlGcLlVlGvVlSqSlGqAlAlLlGqAqTlTvLvIlVqLdGdHdAdSdAdAlAsLqPlVvAsAsFlAvGrGsLvAvVsAsAvLqVlYqRvLqAqAaSdRvGhRdLhAdLvPvLsLsLnLvAsGsIvAvIvNsAvLvVsGvAvAs...
SRRFAPFVLAALAILMGAMSVVALCVGAYRIPLAEAWAALSGDPAAQQARAVLLDIRAPRVVLALLVGGGFGATGAAMQALFRNPLADPGLVGVSSGAALGATTLIVLGHASAAALPVAAFAGGLAVAALVYRLAASRGRLALPLLLLAGIAINALVGAAIGLLTFVADDAQLRSLTFWSLGSLGGAQWPTLAAVAPCVALGGVLLVRERDALNALQLGETEALHLGVPVQRLKRRVLVAVALAVGALVSCAGIIGFIGLVAPHCVRLACGPDQRIVLPGAALLGALLTLAADLAARTVAAPADIPLGVLTALLGAPFFL...
5B57_1_k12
2
-5.3
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s591
A0QUZ2
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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KHTVRAAGAVLWRDAPATVEVAVIHRPRYDDWSLPKGKLDQGETEPVAAAREIHEETGHTAVLGRRLGRVTYPIPQGTKRVWYWAAKSTGGDFSPNDEVDKLVWLPVDAAMDQLQYPDDRKVLRRFVKRPVDTKTVLVVRHGTAGRRSRYKGDDRKRPLDKRGRAQAEALVAQLMAFGATTLYAADRVRCHQTIEPLAQELDQLIHNEPLLTEEAYAADHKAARKRLLEIAGRPGNPVICTQGKVIPGLIEWWCERAKVRPETTGNRKGSTWVLSLSDGELVGADYLSPPDEK
5XD4_2_k12
1
-8.9
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s670
P12497
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5KU1_1_k12
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s2
Q9KGN8
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OCCN1CCN(CCS(O)(O)O)CC1
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4JPW_1_k12
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176
P0DTC1
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TQLTREQVLELFHQRSSTRYYDPTKKISDEDFECILECGRLSPSSVGSEPWKFLVIQNKTLREKMKPFSWGMINQLDNCSHLVVILAKKNARYDSPFFVDVMARKGLNAEQQQAALTKYKALQEEDMKLLENDRTLFDWCSKQTYIALANMLTGASALGIDSCPIEGFHYDKMNECLAEEGLFDPQEYAVSVAATFGYRSRDIAKKSRKGLDEVVKWVGTQLTREQVLELFHQRSSTRYYDPTKKISDEDFECILECGRLSPSSVGSEPWKFLVIQNKTLREKMKPFSWGMINQLDNCSHLVVILAKKNARYDSPFFVDV...
7T2Z_1_k12
0
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s778
P0C0Y9
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CCC=CC=CCCCCCCCCC(=O)O[C@H](COC(=O)CCCC=CCCCCCCCC)CO[P@@](=O)(O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC
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MVGVTAFGNFDLASLAIYSFWIFLAGLIYYLQTENMREGYPLENEDGTPAANQGPFPLPKPKTFILPHGRGTLTVPGPESEDRPIALARTAVSEGFPHAPTGDPMKDGVGPASWVARRDLPELDGHGHNKIKPMKAAAGFHVSAGKNPIGLPVRGCDLEIAGKVVDIWVDIPEQMARFLEVELKDGSTRLLPMQMVKVQSNRVHVNALSSDLFAGIPTIKSPTEVTLLEEDKICGYVAGGLMYAAPKRKSVVAAMLAEYAALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWN...
2J8D_7_k12
1
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42618031
P16083
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COc1cc(OC)c2c(c1)c(C)cc(=O)n2C
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3NFR_2_k12
1
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8117
A0A4P8DY91
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
EdEcEvAvCvMvFvAvMvQcLvAvSpAvSvVlLlPlMvVlLlKlSvAcIvEvLqDvLvLlEvSvIlAvKvAvGdPpGpAdYwVaSaPlSvEvLsAqAvKpLgPpShSdQdPpDcTrPsVvMvLsDvRvIsLvRvLvLcAcSvYvSqVqLwKpCwKdVwQaDaLdPpQvGgGdViEtRiLtYiAhLgAgPpVqCcKvFqLvTaKqNdSpDvGgVaShMqAvPlLlLsLnMqNcQpDpKpIlLnMvEqSlWvYvHcLlKvDvAcVvLvDpGnGdIaPsFsNcKvAvYpGvMdTfAvFvEvYvHlGvKvDdPpRvFnNvKvVs...
EEEACMFAMQLASASVLPMVLKSAIELDLLESIAKAGPGAYVSPSELAAKLPSSQPDTPVMLDRILRLLASYSVLKCKVQDLPQGGVERLYALAPVCKFLTKNSDGVSMAPLLLMNQDKILMESWYHLKDAVLDGGIPFNKAYGMTAFEYHGKDPRFNKVFNLGMSNHSTITMKKILQTYNGFAGLKTVVDVGGGTGATLNMIISKYPNIKGINFDLPHVVEDAPSYPGVEHVGGDMFVSVPEGDAIFMKWICHDWSDAHCLSFLKNCYKALPQNGKVILAECILPEAPDSKLTTKNVIHIDVIMLAHNPGGKERTEKEF...
6IWT_1_k12
0
-3.6
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79734
Q8NK89
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCCOCCO
MdGfPlCqDvIlYcEvAvGlDvTwPgCfVqAfAwHfSfTqTwRwAdLrYdSqSqFqSfGdAfLqYfQkLkQaRwGlSpDvDrTdTiTdTtIwStPaLpTdAgGrGhItAtDpAvSvAvQvDcTvFvChAaNlTtTwCmLfItTaIwIgYaDgQrSpGpNqGgNqHiLkTgQfAaPqPaGfGlFhDfGfPaDfTpDnGsYtDfNdLtAfStAqIqGlAfPwVkTaLfNvGrQhKiAtYgGwVgFwMaSfPfGrTgGkYiRkNfNlEpAtTdGaTfAdTfGfDqEfAkEkGkMkYkAfVkLwDfGqTqHaYkNeDqAfCaCf...
MGPCDIYEAGDTPCVAAHSTTRALYSSFSGALYQLQRGSDDTTTTISPLTAGGIADASAQDTFCANTTCLITIIYDQSGNGNHLTQAPPGGFDGPDTDGYDNLASAIGAPVTLNGQKAYGVFMSPGTGYRNNEATGTATGDEAEGMYAVLDGTHYNDACCFDYGNAETSSTDTGAGHMEAIYLGNSTTWGYGAGDGPWIMVDMQNNLFSGADEGYNSGDPSISYRFVTAAVKGGADKWAIRGANAASGSLSTYYSGARPDYSGYNPMSKEGAIILGIGGDNSNGAQGTFYEGVMTSGYPSDDTENSVQENIVAAKYVVGS...
6SXR_4_k12
0
-2.8
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8076
P0C024
[CH2][Branch1][Ring2][OH0][CH2][CH3][CH2][OH0][H]
CCOCCO
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7E6P_2_k12
0
-3.1
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1567
339070
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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3L2X_3_k12
0
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444279
P39793
[CH2][Branch1][=N][CH2][CH2][CH2][N@+1][Branch1][C][CH3][Branch1][C][CH3][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC[N+](C)(C)O
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3DWK_1_k12
2
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s715
P43912
[NH0][Branch1][C][H][CH2][CH0][Branch1][C][CH3][=CH0][NH0][Branch1][=Branch1][C@H1][Ring1][Branch2][CH2][CH3][NH0][Branch1][C][H][CH1][Branch2][Ring1][#Branch2][CH2][CH2][C@@H1][NH0][Branch1][C][CH3][NH0][Branch1][C][H][CH1][Branch1][Branch2][NH0][CH2][CH2][CH2][CH2][Ring1][Branch1][NH0][Ring1][N][H][NH0][Ring2][Ring1]...
CC[C@H]1NCC(C)=C2NC(CC[C@H]3NC(N4CCCC4)NN3C)NN21
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GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEE
5SFW_1_k12
1
-9.3
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s997
O60678
[CH0][Branch1][#C][NH0][Branch1][C][H][CH2][CH2][CH0][=CH1][CH2][CH2][CH2][CH2][Ring1][=Branch1][Branch2][Ring1][Branch2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][SH0][NH0][Branch1][C][H][NH0][Ring1][#Branch1][H][=OH0]
O=C(NCCC1=CCCCC1)Nc1ccc2c(c1)SNN2
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HYGIHEEMLKDKIRTESYRDFIYQNPHIFKDKVVLDVGCGTGILSMFAAKAGAKKVLGVDQSEILYQAMDIIRLNKLEDTITLIKGKIEEVHLPVEKVDVIISEWMGYFLLFESMLDSVLYAKNKYLAKGGSVYPDICTISLVAVSDVNKHADRIAFWDDVYGFKMSCMKKAVIPEAVVEVLDPKTLISEPCGIKHIDCHTTSISDLEFSSDFTLKITRTSMCTAIAGYFDIYFEKNCHNRVVFSTGPQSTKTHWKQTVFLLEKPFSVKAGEALKGKVTVHKSLTVTLTLNNSTQTYGL
3SMQ_1_k12
1
-7.5
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176
P20932
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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MAELILNQRPYPRDLGKIVCVGRNYAAHAKELNNPIPSSPILFIKPASSAVPFGPVFSIPKDQGSVHHELEIAILIGKALSRASTEQVAESIAGIGLGLDLTLRDVQDQLKEKGHPWERAKSFDGACPLTEFVAVNLASEDEWQAIGLTLEKNGQFQQQGSSAEMLFPILPLIAHMSEHFSLQPGDVILTGTPAGVGPLEVGDSLSAKLSLEDNVLLTCDGVVI
3V77_1_k12
0
-3.6
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107758
P02699
[C@H1][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][O][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@@H1][Branch1][O][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][O][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@H...
O=P(O)(O)O[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
GdHdHdHdHdHdHpGvSvTvTvQvRlNvAvQqIlAvMvGlRqKvKvFcNqMvDpPvKvKvGsIvQvFsLcIcEvNvDvLvLfQpSdSaPlElDrVvAlQvFvLlYqKvGqEvGsLhNdKqTqVsIvGlDvYqLcGlEdRpDdDpFsNsIlKsVnLlQlAnFnVvEvLvHqEqFqAaDpLhNaLlVvQrAsLvRlQsFlLqWaSsFhRaLhPhGqEaAlQsKsInDvRsMnMlElAsFsAlSvRsYnCcLvCnNpPpGpVqFaQlSdTsDlTlCsYsVlLvSsFvAlIlIlMqLlNlTqSqLqHpNpHpNlVhRdDdKnPa...
GHHHHHHGSTTQRNAQIAMGRKKFNMDPKKGIQFLIENDLLQSSPEDVAQFLYKGEGLNKTVIGDYLGERDDFNIKVLQAFVELHEFADLNLVQALRQFLWSFRLPGEAQKIDRMMEAFASRYCLCNPGVFQSTDTCYVLSFAIIMLNTSLHNHNVRDKPTAERFITMNRGINEGGDLPEELLRNLYESIKNEPFKIPEDDGNDLTYTFFNPDREGWLLKLGGRVKTWKRRWFILTDNCLYYFEYTTDKEPRGIIPLENLSIREVEDPRKPNCFELYNPSHKGQVIKACKTEADGRVVEGNHVVYRISAPSPEEKEEWMK...
2R09_3_k12
1
-7.1
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53932567
P02945
[C@H1][Branch2][Ring1][#C][CH2][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][Branch2][Ring1][=C][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][C...
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
IdTvGvRdPlElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAsFnTvMlYsLvScMvLnLvGpYnGqLwTdMfVaPaFaGpGnEdQtNfPiIdYrWlAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVlDvAhDdQpGvTvIsLvAlLlVnGvAlDsGnIlMlIsGvTlGlLsVvGlAlLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFvGpFrTlSvKsAlEvSpMd...
ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
5H2O_7_k12
2
-5.6
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974
Q27797
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][OH0][H]
NC(=O)C(=O)O
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MTKRKKISLIGSGMIGGTMAYLCAQKELGDVVLFDVVKNMPQGKALDLSHSSSIADTNVKVTGTNSYEDIKGSDVVIITAGLTKAPGKSDKEWSRDDLLPFNAKIMREVGENIKKYCPNAFVIVITNPLDVMVKVLHEHSGLPKNKVCGMAGVLDSSRFRHFIAEKLNVSPRDVQAMVIGAHGDKMVPLTRYVTVNGIPLQEFIKKGRITQEEIDEIVERTKNAGGEIVNLLGQGSAYFAPAASAIEMAEAYLKDKKRVLVCSCYLEGQYGHKDMFVGVPAVIGGNGVEKVIELELTPEEKELFDKSVEEVRKLQKAIKA...
4PLG_2_k12
0
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323
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O75385
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6QAS_3_k12
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s455
Q9Y233
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CN1NC=C(C(=O)NCCO)[C@@H]1C(=O)NC1C=CN2C=C(c3ccccc3)NC2N1
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5SI9_1_k12
1
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753
P17164
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6FZ4_1_k12
0
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53516552
Q9Y3B8
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CN(C1CCCCCC1)S(C)(=O)=O
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7HGU_2_k12
2
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64689
Q9Y233
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4HAQ_2_k12
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68690519
P00157
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Cc1[nH]c(CO)c(-c2ccc(Oc3cccc(OC(F)(F)F)c3)cc2)c(=O)c1Cl
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4D6U_3_k12
1
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8117
O59896
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5NQ9_5_k12
0
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679
P28845
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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6SEX_3_k12
0
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s588
P01857
[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][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][N]
NC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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7X3Z_1_k12
1
-7.5
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278
O14965
[OH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H]
NC(=O)OP(=O)(O)O
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6YVB_2_k12
2
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79015
Q6NAM1
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
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3BAG_1_k12
0
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176
F7E7M3
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3SA5_1_k12
0
-2.3
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s751
P0ACD9
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1RZZ_2_k12
1
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39912
O49686
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CC(C)Cc1ccc([C@H](C)C(=O)O)cc1
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6U4X_2_k12
1
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s505
Q9BYW2
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NC1=CCN([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1
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SQTLPHGHMQTLIFLDLEATGLPSSRPEVTELCLLAVHRRALENTSISQGHPPPVPRPPRVVDKLSLCIAPGKACSPGASEITGLSKAELEVQGRQRFDDNLAILLRAFLQRQPQPCCLVAHNGDRYDFPLLQTELARLSTPSPLDGTFCVDSIAALKALEQASSKSYSLGSIYTRLYWQAPTDSHTAEGDVLTLLSICQWKPQALLQWVDEHARPFSTVKPMYGT
8HCE_2_k12
1
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8146
Q795M6
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCO
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7RF9_6_k12
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174
P83052
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2GO2_1_k12
0
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4369116
P0AEX9
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C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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4UGF_2_k12
2
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s1
Q8DIQ1
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GLPWYRVHTVLINDPGRLIAAHLMHTALVAGWAGSMALYELATFDPSDPVLNPMWRQGMFVLPFMARLGVTGSWSGWSITGETGIDPGFWSFEGVALAHIVLSGLLFLAACWHWVYWDLELFRDPRTGEPALDLPKMFGIHLFLAGLLCFGFGAFHLTGLFGPGMWVSDPYGLTGSVQPVAPEWGPDGFNPYNPGGVVAHHIAAGIVGIIAGLFHILVRPPQRLYKALRMGNIETVLSSSIAAVFFAAFVVAGTMWYGSATTPIELFGPTRYQWDSSYFQQEINRRVQASLASGATLEEAWSAIPEKLAFYDYIGNNPAK...
5V2C_11_k12
2
-6.2
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17472
P68827
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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HSSDDDLLLPYTKSHGPSHSHRYVRDCQPVAHGTVTHETQAASKHSNSPVLESNIFISDITDDSGTHRWVSGHITEVHDPLRSVSVLEPGGPGGCAHNHRELVEVTAKTRKCLVAQNGGYFDTHTGQCLGNIISDGKLVRNSGGIQNAQFGIRKDGTLVFGYLSEDDILDQENPFVQLISGVVWLLRKGEIYINESIQAECDKTQETGNFRHFVDVISARTAVGHDKEGKLILFHVDGQTDVRGMNLWQVAKFLKDQNVMNAINLDGGGSATYVLNGSLASYPSDHCNPSKWRCPRAISTVLCIHER
6PKG_3_k12
0
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5610
Q4WAW9
[CH0][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][=N]
NCCc1ccc(O)cc1
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DTLANEDCFRHESLVPNLDYERFRGSWIIAAGTSEALTQYKCWIDRFSYDDALVSKYTDSQGKNRTTIRGRTKFEGNKFTIDYNDKGKAFSAPYSVLATDYENYAIVEGCPAAANGHVIYVQLRMTLRRFHPKLGDKEMLQHYTLDQVNQNKKAIEEDLKHFNLKYEDLHSTCH
4N7C_1_k12
1
-7.1
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176
Q03736
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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19HC_1_k12
0
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657096
Q15046
[OH0][Branch1][=C][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCCOCCOCCOCCOCCOCCO
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GITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGY
4NAJ_5_k12
0
-3.7
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92332561
P22734
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][C][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][=Branch2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][R...
O=c1ccn([C@@H]2O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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8HJO_1_k12
1
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s687
O14744
[CH2][C@H1][Branch1][N][OH0][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@@H1][Branch1][N][OH0][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][=N][CH2][OH0][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][OH0][Ring2][Ring1][=C]
O[C@H]1[C@H](OS(O)(O)O)[C@@H](OS(O)(O)O)CO[C@@H]1COS(O)(O)O
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2B5T_12_k12
0
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90255
Q46FV4
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCOCCOCCO
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1Z69_2_k12
0
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s744
P45974
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH0][Branch1][C][CH3][CH1][=CH0][Ring1][O][CH2][CH2][CH2][NH0][CH2][C@@][Branch1][C][FH0][Branch1][C][FH0][CH2][Ring1][=Branch1]
CC1=CC(N)NC(CCCN2CC(F)(F)C2)=C1
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7TS2_2_k12
1
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445184
O81395
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4NZD_4_k12
0
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753
Q79LY0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3MMJ_1_k12
0
-3.9
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441302
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C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
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1OV4_1_k12
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174
Q9GZQ8
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OCCO
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s374
Q54277
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C1=CCC2=C(C3=C4NCC(c5ccc(N6CCNCC6)cc5)=CN4NC3)C=CNC2=C1
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MQRTVARQVALVECVGKGRYGEVWRGLWHGESVAVKIFSSRDEQSWFRETEIYNTVLLRHDNILGFIASDMTSTQLWLITHYHEHGSLYDFLQRQTLEPHLALRLAVSAACGLAHLHVEIFGTQGKPAIAHRDFKSRNVLVKSNLQCCIADLGLAVMHSQGSDYLDIGNNPRVGTKRYMAPEVLDEQIRTDCFESYKWTDIWAFGLVLWEIARRTIVNGIVEDYRPPFYDVVPNDPSFEDMKKVVCVDQQTPTIPNRLAADPVLSGLAQMMRECWYPNPSARLTALRIKKTLQKISMQRTVARQVALVECVGKGRYGEVW...
3MY0_1_k12
1
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s186
P31947
[CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=CH1][CH1][=CH0][Branch1][#Branch1][OH0][C@H1][Branch1][C][CH3][CH3][CH0][=CH0][Ring1][=N][CH1][=CH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][SH0][Ring1][N]
CNc1ccc(OC(C)C)c2sc(C(N)=[NH2+])cc12
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6SLV_1_k12
2
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174
P31800
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7B84_1_k12
0
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445395
P00388
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1J9Z_2_k12
1
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81248
P46423
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OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
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5F05_1_k12
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82313
Q6RUF5
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4D6F_3_k12
2
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753
B1VN94
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KILVTGARGSIGSRVAGKLVERGLPVRGGVRDLAAPGLPEGVEAVQADLTRPETLARALEGVDKVFLYTVPEGIAGFVDEARAAGVRHVVLLSSIAVTWPDADRDPIGRMHLAVERPIEESGLGWTFVRPEALATNALGWAPEIRGGDMVRCAYPGAYTTPVHEEDIADVVVAALTTPGHRSAAYALTGPETLTQAEQVALIGEALGRAVRCERMPEQEARAVLEGLYPAEVVDAILAGQAARDGRPAEVLDTIRAVTGRPARTFREWAGDHVAAFRP
5L4L_1_k12
0
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s767
O25094
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NC1=C2NCN([C@H]3O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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2VT2_1_k12
1
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5994
P70085
[CH2][CH2][CH0][=Branch1][C][=OH0][CH1][=CH0][CH2][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][O][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][CH3]
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
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NLPPHLLFTQLSSQYGPLFGLYAGPHLTLVVSEIGLVREVLLQRGREFAGRPKMVTTDLLTQGGKDIAFADYSPLWKNHRRLVHSSFTLFGEGSNKLQTIVQEAADSLCEELQACRGQSSDLSVVLMRAVTNVICRLVFSSSYQPSDPELQTVIQYNDGIVQTIARGGLVDIKDLKRLKECVSIRDQLLYKKLLEHKKSLTPGEPRDLLDALLIGQQRGSGGADDITEDHVLMTAAEAFGAGVETTSTTLLWTIAFLLHHPQLQERVQAELDECVGVDRPPCLSDRPHLPLLDAVLCEVMRIRPVSPILIPHVAMQDTSL...
4R21_1_k12
1
-8.7
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s573
P11387
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1K4T_3_k12
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444205
P35961
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4LAJ_1_k12
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1195
P00720
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3LDW_1_k12
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5281
P00549
[CH2][Branch1][=N][CH2][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCCC(=O)O
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LEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYSNTLRVPDILALVIFAVVFLVGVLGNALVVWVTAFEAKRTINAIWFLNLAVADFLSCLALPILFTSIVQHHHWPFGGAACSILPSLILLNMYASILLLATISADRFLLVFKPIWQNFRGAGLAWIACAVAWGLALLLTIPSFLYRVVREEYFPPKVLCGVDYSHDKRRERAVAIVRLVLGFLWPLLTLTICYTFILLRTWSRRSTKTLKVVVAVVASFFIFWLPYQVTGIMMSFLEPSS...
6C1R_2_k12
0
-4.5
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753
Q5IS73
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KNEDESKYLDQVRYILKNGERIDDRTGAGTISVFGMHSVYSLRNGVVPVLTTKRVYWKGVVEELLWFIRGDTNAKHLSEKGVRIWDANGSRQFLDQCGFSDRSEGDLGPIYGFQWRHCGAEYRGMDTDYTNQGIDQLSEIIDLIKNEPHSRRIILSAWNVKDLKLMALPPCHTLAQFAVRNGELSCQLYQRSGDMGLGVPFNLASYGLLTHMIAHVCGLKTGHLCHVLGDAHVYMNHVDALQEQLKRQPRQFPTVRFIGNIKTIDDFTYESIVLENYQPMPAIKMAM
7DP5_1_k12
0
-2.9
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753
P11172
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4HIB_2_k12
0
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222656
P40875
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O=C(O)C[C@H](O)C(=O)O
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6U2T_1_k12
2
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753
Q9F7E0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2DSI_2_k12
0
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66545759
Q04957
[CH0][Branch2][Ring1][#C][CH2][NH0][CH2][CH2][CH2][C@H1][Branch2][Ring1][Ring1][NH0][CH1][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Ring1][=Branch2][=OH0][CH2][Ring1][S][=CH1][CH0][Branch2][Ring1][Ring2][OH0][CH0][=CH1][CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][=C...
Cc1cn([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(C(F)(F)F)c4)c3)C2)c(=O)[nH]c1=O
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4GSY_1_k12
1
-10.6
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s178
P0C6U8
[C@@H1][Branch2][Ring1][Ring1][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][Branch1][#Branch1][CH2][C@@H1][Branch1][C][CH3][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@H1][Branch1][Ring2][CH2][OH0][H][CH2][C@@H1][CH1][=CH1][NH0][Branch1][C][H][CH0][Ring...
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]1C=CNC1=O
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HHSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGTILGSTILEDEFTPFDVVRQC
7K0G_1_k12
1
-7.7
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s606
Q13976
[CH0][=Branch1][C][=OH0][Branch2][Ring2][O][NH0][Branch1][C][H][C@@H1][CH2][NH0][Branch1][C][H][CH2][C@H1][Ring1][=Branch1][NH0][Branch2][Ring1][Branch2][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Ring1][#Branch1][CH1][=CH1][Ring1][O][H][CH0][=CH1][CH1][=CH0][Branch2][Rin...
CCCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CNC[C@H]2NC(=O)C2=CC3=CNNC3C=C2)cc1
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EDAEAKAKYEAEAAFFANLKLSDFNIIDTLGVGGFGRVELVQLKSEESKTFAMKILKKRHIVDTRQQEHIRSEKQIMQGAHSDFIVRLYRTFKDSKYLYMLMEACLGGELWTILRDRGSFEDSTTRFYTACVVEAFAYLHSKGIIYRDLKPENLILDHRGYAKLVDFGFAKKIGFGKKTWTFCGTPEYVAPEIILNKGHDISADYWSLGILMYELLTGSPPFSGPDPMKTYNIILRGIDMIEFPKKIAKNAANLIKKLCRDNPSERLGNLKNGVKDIQKHKWFEGFNWEGLRKGTLTPPIIPSVASPTDTSNFDSFPEDN...
6C0T_2_k12
1
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s97
P05024
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6LLC_2_k12
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s540
Q3YY33
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3ZID_1_k12
1
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s657
K9N5Q8
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NC1=CCN([C@H]2CC[C@H](COP(O)O)O2)C(=O)N1
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6UOK_1_k12
2
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8117
O34919
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5UDG_1_k12
0
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