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
s680
P24941
[CH0][=Branch1][C][=OH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][CH2][CH2][SH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][C@@H1][Branch1][P][C@][Branch1][C][CH3][Branch1][C][CH3][CH2][OH0][PH0][Branch1][Ring1][OH...
CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)O
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ATTPLDPRVLDAMLPYLINYWESEAAMERARQQVASLIGADPREIIFTSGATESNNIAIKGVARFYRSRKKHLITTQTEHKCVLDSCRSLEAEGFQVTYLPVQKSGIIDLKELEAAIQPDTSLVSVMTVNNEIGVKQPIAEIGRICSSRKVYFHTDAAQAVGKIPLDVNDMKIDLMSISGHKIYGPKGVGAIYIRRRPTVPTPLVVGLGAACEVAQQEMEYDHKRISKLSERLIQNIMKSLPDVVMNGDPKHHYPGCINLSFASSIRFGIGRFTTEEEVDYTVEKCIQHVKASSRAQVLALYRAMLRESKRFSAYNYRTY...
5WGB_2_k12
1
-7.7
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s45
Q80WP8
[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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6ENZ_1_k12
2
-6.6
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176
P03300
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5QGZ_2_k12
0
-2.6
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447053
P31947
[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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2J1V_1_k12
0
-4.3
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679
K9N638
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGpKlVfElGlCqMwVkQwVkTaCaGdTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSvEvDcMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgAdGpNhVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsTnPfKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAgMqRwPnNlFrTwIiKqGdSdFhLdNrGrSrCfGnStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GDF_1_k12
0
-2
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5232593
Q31U29
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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1MUN_1_k12
0
-2.7
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s757
P16094
[C@@H1][Branch1][O][OH0][CH2][CH2][NH1][NH1][NH0][Branch1][C][H][H][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][#Branch2]
CC(=O)N[C@H]1[C@@H](OCCNNN)O[C@H](CO)[C@@H](O)[C@@H]1O
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3NBE_2_k12
0
-4.9
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8117
P22756
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR
7DYY_1_k12
0
-4
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753
P24941
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7C62_1_k12
0
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64960
P10372
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7DCH_2_k12
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444205
P27487
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2QJR_2_k12
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753
P15121
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6MGI_1_k12
0
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5288834
A4IYB6
[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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5G1S_1_k12
0
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5288834
U3KRF8
[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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5D9C_1_k12
0
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129931771
O14965
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COc1ccc2c(c1)NC(N)S2
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7H3W_1_k12
2
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444205
P0DTC2
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7LDJ_3_k12
0
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s1012
P00388
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7Q3A_6_k12
1
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90655273
Q6P9V9
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5288834
P0DOX7
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3O0D_3_k12
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135074
P02699
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s352
P9WQA9
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4LJB_1_k12
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8117
P18031
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8E60_2_k12
0
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838564
Q26474
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NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
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6V9N_3_k12
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71082
P31808
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCC[C@@H](N)C(=O)O
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MPKRTDIKSILILGAGPIVIGQACEFDYSGAQACKALREEGYRVILVNSNPATIMTDPEMADATYIEPIHWEVVRKIIEKERPDAVLPTMGGQTALNCALELERQGVLEEFGVTMIGATADAIDKAEDRRRFDVAMKKIGLETARSGIAHTMEEALAVAADVGFPCIIRPSFTMGGSGGGIAYNREEFEEICARGLDLSPTKELLIDESLIGWKEYEMEVVRDKNDNCIIVCSIENFDAMGIHTGDSITVAPAQTLTDKEYQIMRNASMAVLREIGVETGGSNVQFAVNPKNGRLIVIEMNPRVSRSSALASKATGFPIA...
1C3O_3_k12
2
-5
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s276
P0DTC1
[CH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][=CH0][Branch1][C][FH0][CH1][=CH0][NH0][Branch1][C][H][CH1][Branch2][Ring1][O][CH0][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][=N][OH0][C@@H1][C@@H1][Branch1][C][CH3][CH2][CH2][CH2][CH2][Ring1][#Branch1][=CH1][CH1][=CH1][Ring1][S...
C[C@H]1CCCC[C@@H]1Oc1cccc(C2Nc3cc(F)c(C(N)=[NH2+])cc3N2)c1O
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
1O2R_1_k12
1
-9.6
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGpKlVqElGlCqMwVkQwVkTaCaGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDcMqLaNpPpNdYsEvDvLsLvIvRpKdSdNqHvNnFiLwVmQgAdGpNpVdQtLwRgVfIdGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIcDdYpDrCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7GLM_1_k12
0
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s818
P54132
[NH0][Branch1][C][H][CH0][Branch2][Ring1][S][CH0][=CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][Ring1][#C][=CH1][CH1][Branch1][P][NH0][CH0][=Branch1][C][=OH0][OH0][C@H1][Branch1][C][CH3][C@@H1][Ring1][#Bra...
C[C@H]1OC(=O)N(C2C=C(C3=C(C(F)(F)F)NC(N)NC3)NC(N3CCOCC3)N2)[C@H]1CO
PdPfRaPpSaSlGaElLeWaGvIhHnLdMdPdPqRkIdLwVaEwCeLqLePpNvGgMdItVdTtLdEiCdLgRqEfAdTfLqIvTvIvKlHvEvLvFlKvEvAcRvKvYdPpLpHnQvLvLdQdDdEsSvSqYkIfFkVwSaVqTaQsElArEdRgEaEtFcFpDpErTrRgRtLsCsDpLrRrLgFhQdPrFyLiKyViIdEgPdVdGdNdRpEvEqKrIvLlNqRvElIlGcFlAlIlGrMhPrVcCvEvFlDvMvVdKpDdPpEqVsQlDvFcRlRqNvIlLcNvVlClKvEvAlVlDcLqRcDpLvNdSdPlHlSs...
PPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRRISTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRT...
7TZ7_1_k12
1
-7.9
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174
Q8I8I2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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NSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIFHNHKEFYREDKFTRLGIQVQDIFEKNFRNIFAIQETS
5PXH_2_k12
0
-2.1
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6857384
P23901
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OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O
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6A8H_1_k12
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174
O60885
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6OVI_2_k12
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174
Q5RD88
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5FYI_1_k12
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Q65CJ7
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4UXZ_1_k12
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753
Q8Y8D7
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8P9M_1_k12
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174
P47811
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6ZWR_2_k12
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447315
Q49W60
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O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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NETVALVVEATTEAEAKKSLREGGLVPAAHEIMIPVGNMILAVDTQVLDKCALALAASDDPGRWFAENESLIHSTVFAPVAKGLHRVYPLLSVRPEVPAGYEASWPTQDHMPGLHLVVGGTGAGKSSYLASQDLTLVIRWGEPAERFDVEGATHAVSDLNEALAVAFVMARAGYRPAIDSFRNLVFGIEGISTALYSAMTAINNVCSRLGIVVMVVVNPMATEAKAELVYNNMAASVAGMTVLMDGAVSKQTVRTLSGRTETVALVVEATTEAEAKKSLREGGLVPAAHEIMIPVGNMILAVDTQVLDKCALALAASDDP...
7ESP_1_k12
0
-4.9
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444885
P23141
[C@][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@H1][Branch1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][Ring2][Ring1][N]
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@@H]1O
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SSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERN...
2DQZ_3_k12
2
-6.4
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60795
P26613
[CH2][Branch2][Ring1][#Branch2][CH2][NH0][CH2][CH2][NH0][Branch1][#C][CH0][=CH0][Branch1][C][ClH0][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][Branch2][CH2][CH2][Ring1][=C][CH2][CH2][OH0][CH0][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][CH2][CH2][CH0][=Branch1][C][=OH0][NH0][Ring1][=Branch2][H]
O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
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KNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTAKIWHLCAISLDRYVAIQNPSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEAQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNEDVIGALLNVFVWIGYLNSAVNPLVYTLFNKTYRSAFSRYIQCQYKEADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAGDILVG...
7VOE_4_k12
1
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8117
P14925
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5WKW_1_k12
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8200
Q4WW81
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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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CTVTIEVLGHELDFAQDPNSKHLGTTVWDASMVFAKYLGKNSRKGRFSSSKLKGKRAIELGAGCGVAGFALAMLGCDVVTTDQKEVLPLLKRNVEWNTSRIVQMNPGSAFGSLRVAELDWGNEDHITAVEPPFDYVIGTDVVYSEQLLEPLLRTILALSGPKTTVMLGYEIRSTVVHEKMLQMWKDNFEVKTIPRSKMDGEYQDPSIHLYIMAQKS
7OAS_2_k12
1
-9
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s262
P25774
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Cn1c(=O)n(C2CCN(CCCN3C=CNC(c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)C3=O)CC2)c2cc(Cl)ccc21
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5QBZ_1_k12
1
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444205
Q27793
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7R02_2_k12
0
-4.9
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5486800
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753
P32816
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7FGJ_1_k12
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11391643
O15382
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7FTC_2_k12
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753
Q9X6P4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR
7T60_2_k12
0
-2.9
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965
Q57664
[CH2][Branch1][=N][CH2][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)O
CdDvAlFpVaGaTkWwKkLwVdSdSkEfNcFpDlDvYlMcKvElVvGpVqGdFdAvTvRsKvVvAvGvMvAwKtPwNiMwIhIwSdVqNdGdDqLwViTkIiRwSiEdStTpFvKdNiTaEiIdSiFdKgLaGaVdEwFdDwEgIqTdApDsDgRdKtVwKiSkIhIwThLqDdGpGqAkLtVwQiVwQtKdWdDpGnKaSiTkTiIwKiRwKhRdDdGpDqKwLiVwViEwCiVdMgKpGhVrTiSmTiRiViYiEhRhAd
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDLVTIRSESTFKNTEISFKLGVEFDEITADDRKVKSIITLDGGALVQVQKWDGKSTTIKRKRDGDKLVVECVMKGVTSTRVYERA
1LID_1_k12
2
-5.6
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75038
Q6DPU3
[CH2][Branch2][Ring2][=Branch1][CH2][CH0][=Branch2][Ring1][S][=CH1][CH2][CH2][CH0][=Branch2][Ring1][Branch2][=CH1][CH2][CH0][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][Ring1][N][=OH0][CH3][CH3][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][C...
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O
MdYdHpGfAdLdApQdHrLdDgIpAvQnLvVvWvYvAvQvWvLcVvIvWvTcVcVvLlLvYnLpRvRqEvDvRqRqEeGcYpPpLdVpEcEvLhPdYdPwKdTkFdVqLdPlHpGgGdTiVdTiVtPpRdRdRdPpEdTdRdEdLqKqLwAaQfTpDdGpFdEsGpAgPdLtQdPgTdGdNqPcLlVlDsAqVdGdPlArSnYfAdEpRdAdEqVdVaDdAaTaVnDvGgKdAgKfIkVwPwLvRvVvAvTvDvFdSdIdAdEpGpDdVaDdPqRaGfLaPfVeVaAeAqDvGrVdEgAqGwTgVfThDiLwWiVaDgRp...
MYHGALAQHLDIAQLVWYAQWLVIWTVVLLYLRREDRREGYPLVEELPYPKTFVLPHGGTVTVPRRRPETRELKLAQTDGFEGAPLQPTGNPLVDAVGPASYAERAEVVDATVDGKAKIVPLRVATDFSIAEGDVDPRGLPVVAADGVEAGTVTDLWVDRSEHYFRYLELSVAGSARTALIPLGFCDVKKDKIVVTSILSEQFANVPRLQSRDQITLREEDKVSAYYAGGLLYATPERAESLLALLSFERKYRVRGGTLIGGDLFDFWVGPYFVGFFGVSAIFFIFLGVSLIGYAASQGPTWDPFAISINPPDLKYGLGA...
2X5U_2_k12
1
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448009
Q60362
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Branch1][CH2][CH2][OH0][H][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
NC(CCO)(CCO)CCO
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MIELSLAEALFLILFTGVISMLISRRTGISYVPIFILTGLVIGPLLKLIPRDLAHEIFDFVRVFGLVIILFTEGHNLSWRLLKKNMPTIVTLDTIGLILTALIAGFIFKVVFNSSFLLGFLFGAIIGATDPATLIPLFRQYRVKQDIETVIVTESIFNDPLGIVLTLIAISMLVPGYGGGIFSTLSEKLGIYAGGVIYFLYNVSVSISLGIFLGILGYKFIKRTGIFDFPEIEAFSLSLAFLGFFIGERLDASGYLVATVTGIVLGNYKLLKPRENIRILKRLQRAIEKEVHFNDTLAALATIFIFVLLGAEMNLEVIWS...
4CZA_2_k12
0
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444205
P02945
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6RNE_3_k12
0
-3.5
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445184
Q91MA7
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5VTZ_2_k12
0
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s423
P0A6I8
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NC1=C2NCN([C@H]3O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]3O)C2NCN1
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4RVN_3_k12
2
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s640
Q8JZL3
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5K18_2_k12
1
-7.3
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444205
P24268
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5UX4_2_k12
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156451642
O00408
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CNC1=C2NCNC2NCN1
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7S98_1_k12
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176
Q2FV22
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3AG6_2_k12
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s1014
P9WJJ3
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)C[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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3SEQ_1_k12
1
-7.9
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11146
P00396
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CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
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MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKV...
7THU_8_k12
2
-5.5
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174
P02945
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3UPK_1_k12
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7456
Q8JUX6
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COC(=O)c1ccc(O)cc1
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7HIK_5_k12
2
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176
Q5R774
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3AVN_1_k12
0
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s77
P29373
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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3NQR_1_k12
2
-6.7
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8200
Q12866
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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3OM4_3_k12
0
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s1067
P75510
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2YY5_1_k12
1
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12000813
P05154
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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@H](C(=O)O)C[C@@H]1O
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4WVW_2_k12
2
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s632
Q5GT41
[CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Branch1][#C][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH0][Branch1][C][FH0][=CH1][Ring1][Branch2][=CH1][SH0][Ring1][P]
NC1NC(c2ccc(F)c(F)c2)=CS1
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TKIALIGSGQIGAIVGELCLLENLGDLILYDVVPGIPQGKALDLKHFSTILGVNRNILGTNQIEDIKDADIIVITAGVQRKEGMTREDLIGVNGKIMKSVAESVKLHCSKAFVICVSNPLDIMVNVFHKFSNLPHEKICGMAGILDTSRYCSLIADKLKVSAEDVNAVILGGHGDLMVPLQRYTSVNGVPLSEFVKKNMISQNEIQEIIQKTRNMGAEIIKLAKASAAFAPAAAITKMIKSYLYNENNLFTCAVYLNGHYNCSNLFVGSTAKINNKGAHPVEFPLTKEEQDLYTESIASVQSNTQKAFDLIKTKIALIGS...
6R8G_1_k12
1
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17472
Q8I5R7
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OCCOCCOCCOCCOCCOCCO
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8BHH_7_k12
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54294271
P0C0Y9
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7Q7J_6_k12
2
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s919
P01008
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CO[C@H]1[C@H](O)[C@H](C(=O)O)OC[C@@H]1OS(O)(O)O
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3KCG_4_k12
0
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3B1N_1_k12
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867
Q59140
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
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6SE8_2_k12
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444205
P04062
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1Y7V_2_k12
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s85
Q04609
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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DCPPDREELGRHSWAVLHTLAAYYPDLPTPEQQQDMAQFIHLFSKFYPCEECAEDLRKRLARNHPDTRTRAAFTQWLCHLHNEVNRKLGKPDFDCSKVDERWRDGWKDGSCDDCPPDREELGRHSWAVLHTLAAYYPDLPTPEQQQDMAQFIHLFSKFYPCEECAEDLRKRLARNHPDTRTRAAFTQWLCHLHNEVNRKLGKPDFDCSKVDERWRDGWKDGSCD
3MBG_2_k12
1
-10.8
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174
P72827
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4B83_2_k12
0
-2.8
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174
P12497
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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DAVMPTGPAIDVLAFGDSLFAGYRLDRDESYPARLQAALRERGLNVNVTNAGVSGDTTAAGLQRIDFVLDSMAGEPDLVLLELGANDMLRGLPAEEARRNLDTILQRLDQRDIPVMVYGMRAAPNLGGDYGRSFDSIFPDLADKYDAELVPFFIEPLIFDRSLVQQDQLHPTAQGVDAMVEQTVEQVEDRIDDLDAVMPTGPAIDVLAFGDSLFAGYRLDRDESYPARLQAALRERGLNVNVTNAGVSGDTTAAGLQRIDFVLDSMAGEPDLVLLELGANDMLRGLPAEEARRNLDTILQRLDQRDIPVMVYGMRAAPNL...
7C23_2_k12
0
-3.2
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444205
P29473
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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KTTLFCASDAKAYEKEVHNVWATHACVPTDPNPQEMVLANVTENFNMWKNDMVEQMHEDIISLWDESLKPCVKLTGGSAITQACPKVSFDPIPLHYCAPAGFAILKCNNKTFNGTGPCRNVSTVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNESVNIVCTRPNNIRQAHCNINESKWNNTLQKVGEELAKHFPSKTIKFEPSSGGDLEITTHSFNCRGEFFYCNTSDLFNGTYRNGTYNHTGRSSNGTITLQCKIKQIINMWQEVGRAIYAPPIEGEITCNSNITGLLLLRDDTETFRPGGGDM...
8FM5_1_k12
2
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20245926
P00157
[CH2][Branch1][=C][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
CCOCCOCCOCCOCCOCCOCCOCCOCCOC
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5TVY_1_k12
2
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177
Q9BY41
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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7JVV_1_k12
0
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P35247
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1ZM6_1_k12
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s499
P03369
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3MSS_2_k12
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s422
P40709
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CC1=C(O)[C@@H](C)NC=C1COP(=O)(O)O
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2PRJ_3_k12
2
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s11
P16083
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5LBT_1_k12
1
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447315
O34153
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4AHK_1_k12
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1567
Q7JK39
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
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2O48_1_k12
0
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445395
Q97VT7
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6EBQ_1_k12
1
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176
P00396
[CH0][Branch1][C][OH1][Branch1][C][CH3][=OH0]
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12374
P14350
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][CH2][OH0][H]
OCCCCCCO
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5MMA_3_k12
0
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31275
P52139
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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4COS_1_k12
0
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18609349
A1SZA3
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CC(=O)N[C@H]1CO[C@H](CO)[C@H](O)[C@@H]1O
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7VAC_1_k12
0
-3.9
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176
O95180
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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6MWD_2_k12
0
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s420
P00338
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4JNK_3_k12
1
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767
O60341
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1W80_2_k12
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