SEQ2FUN

BioLiP

Search Ligand

Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

Browse Ligand

  • Click # to view 2D diagram of the ligand.
  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

    • << < 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 > >>
    Go to page
    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    28001
    LD0    		 3 C14 H19 N5 O5 S3 InChI=1S/C14H19N5O5S3/c1-
    24-19-10(8-5-27-14(15)17-
    8)11(21)16-7(2-20)12-18-9
    (13(22)23)6(3-25)4-26-12/
    h2,5-7,9,12,18,25H,3-4H2,
    1H3,(H2,15,17)(H,16,21)(H
    ,22,23)/b19-10-/t6-,7-,9+
    ,12-/m1/s1;
    KKQVBXSQHHBKNE-AZYSTIKISA-N    		 CO/N=C(C(=O)N[C@H](C=O)[C@@H]1N[C@@H]([C
    @H](CS)CS1)C(O)=O)/c2csc(N)n2; CO/N=C(/c
    1csc(n1)N)\C(=O)N[C@H](C=O)[C@@H]2NC([C@
    @H](CS2)CS)C(=O)O; CON=C(C(=O)N[CH](C=O)
    [CH]1N[CH]([CH](CS)CS1)C(O)=O)c2csc(N)n2
    ; SCC1CSC(NC1C(=O)O)C(C=O)NC(=O)C(=N\OC)
    /c1csc(N)n1; CON=C(c1csc(n1)N)C(=O)NC(C=
    O)C2NC(C(CS2)CS)C(=O)O    		 (2R,4S,5R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-(sulfanylmethyl)-1,3-thiazinane-4-carboxylic acid
    28002
    LD1
    ZINC000060292678    		 1 C18 H13 N5 O2 S InChI=1S/C18H13N5O2S/c24-
    15-9-25-14-7-6-12(8-13(14
    )20-15)16-17(11-4-2-1-3-5
    -11)26-18-21-19-10-23(18)
    22-16/h1-8,10,17H,9H2,(H,
    20,24)/t17-/m0/s1;
    PAZOXNQSXSODTC-KRWDZBQOSA-N    		 c1ccc(cc1)C2C(=Nn3cnnc3S2)c4ccc5c(c4)NC(
    =O)CO5; O=C1COc2ccc(cc2N1)C3=Nn4cnnc4S[C
    H]3c5ccccc5; O=C1Nc5c(OC1)ccc(C2=Nn4cnnc
    4SC2c3ccccc3)c5; c1ccc(cc1)[C@H]2C(=Nn3c
    nnc3S2)c4ccc5c(c4)NC(=O)CO5; O=C1COc2ccc
    (cc2N1)C3=Nn4cnnc4S[C@H]3c5ccccc5    		 6-[(7S)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2H-1,4-benzoxazin-3(4H)-one
    28003
    LD2
    ZINC000098209104    		 1 C18 H15 N5 O2 S InChI=1S/C18H15N5O2S/c24-
    17-10-25-16-7-6-13(9-15(1
    6)20-17)14(8-12-4-2-1-3-5
    -12)22-23-11-19-21-18(23)
    26/h1-7,9,11H,8,10H2,(H,2
    0,24)(H,21,26)/b22-14+;
    VWKIYKOULJUXRZ-HYARGMPZSA-N    		 Sc1nncn1/N=C(Cc2ccccc2)/c3ccc4OCC(=O)Nc4
    c3; Sc1nncn1N=C(Cc2ccccc2)c3ccc4OCC(=O)N
    c4c3; c1ccc(cc1)C/C(=N\n2cnnc2S)/c3ccc4c
    (c3)NC(=O)CO4; c1ccc(cc1)CC(=Nn2cnnc2S)c
    3ccc4c(c3)NC(=O)CO4; O=C1Nc4c(OC1)ccc(\C
    (=N\n2cnnc2S)Cc3ccccc3)c4    		 6-[(1E)-2-phenyl-N-(3-sulfanyl-4H-1,2,4-triazol-4-yl)ethanimidoyl]-2H-1,4-benzoxazin-3(4H)-one;
    6-[(1E)-N-(3-mercapto-4H-1,2,4-triazolo-4-yl)-2-phenylethanimidoyl]-2H-1,4-benzooxazin-3(4H)-one
    28004
    LD3    		 1 C5 H8 B10 N O2 S InChI=1S/C5H8B10NO2S/c16-
    19(17,18)3-1-2-5-6-4-7(5,
    6)9(4)10(4)8(4,6)11(5,6)1
    3(5)12(5,7,9)15(9,10,13)1
    4(8,10,11)13/h1-3H2,(H2,1
    6,17,18);
    GZJGPPMPTGFUSA-UHFFFAOYSA-N    		 B1234B567B189B212B33%10B454B656B787C911B
    232B715C4%1062CCCS(=O)(=O)N; N[S](=O)(=O
    )CCC[C]1234[B]567[B]89%10[B]5%11%12[B]8%
    13%14[B]9%15%16[B]16%10[B]2%15%17[B]3%18
    %19[B]%11%13([B]47%12%18)[C]%14%16%17%19    		 meta-carboran-propylsulfonamid
    28005
    LD4
    CHEMBL1391502
    ZINC000000433032    		 1 C11 H17 N3 InChI=1S/C11H17N3/c1-2-4-
    7-10(6-3-1)14-11-12-8-5-9
    -13-11/h5,8-10H,1-4,6-7H2
    ,(H,12,13,14);
    DYFJUGGWBNHTMD-UHFFFAOYSA-N    		 n1c(nccc1)NC2CCCCCC2; c1cnc(nc1)NC2CCCCC
    C2; C1CCCC(CC1)Nc2ncccn2    		 N-cycloheptylpyrimidin-2-amine
    28006
    LD5    		 1 C13 H12 N6 O2 S InChI=1S/C13H12N6O2S/c1-2
    -10-11-12(16-7-15-11)19-1
    3(18-10)17-8-3-5-9(6-4-8)
    22(14,20)21/h2-7H,1H2,(H2
    ,14,20,21)(H2,15,16,17,18
    ,19);
    KGGMBTYAIOMGPI-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(Nc2nc(C=C)c3[nH]cnc3n2
    )cc1; C=Cc1c2c(nc[nH]2)nc(n1)Nc3ccc(cc3)
    S(=O)(=O)N    		 4-[(6-ethenyl-7~{H}-purin-2-yl)amino]benzenesulfonamide
    28007
    LD6    		 4 C18 H17 F N4 O4 S InChI=1S/C18H17FN4O4S/c1-
    22(28(26,27)14-8-3-2-4-9-
    14)15-16(20)23(18(25)21-1
    7(15)24)11-12-6-5-7-13(19
    )10-12/h2-10H,11,20H2,1H3
    ,(H,21,24,25);
    UTULDMQEJDMUBS-UHFFFAOYSA-N    		 CN(C1=C(N(C(=O)NC1=O)Cc2cccc(c2)F)N)S(=O
    )(=O)c3ccccc3; CN(C1=C(N)N(Cc2cccc(F)c2)
    C(=O)NC1=O)[S](=O)(=O)c3ccccc3    		 N-(6-Amino-1-(3-fluorobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide
    28008
    LD7    		 1 C12 H12 F N3 O2 InChI=1S/C12H12FN3O2/c1-2
    -10-15-12(18-16-10)11(17)
    14-7-8-3-5-9(13)6-4-8/h3-
    6H,2,7H2,1H3,(H,14,17);
    FNKOMHDIZVWDKR-UHFFFAOYSA-N    		 n2oc(C(NCc1ccc(F)cc1)=O)nc2CC; CCc1noc(n
    1)C(=O)NCc2ccc(F)cc2; CCc1nc(on1)C(=O)NC
    c2ccc(cc2)F    		 3-ethyl-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
    28009
    LD8
    ZINC000000156811    		 1 C6 H8 N2 O2 InChI=1S/C6H8N2O2/c1-9-5-
    3-4-7-6(8-5)10-2/h3-4H,1-
    2H3;
    KEVRHVMWBKFGLO-UHFFFAOYSA-N    		 COc1ccnc(n1)OC; COc1ccnc(OC)n1 2,4-dimethoxypyrimidine
    28010
    LD9    		 1 C16 H13 N O3 InChI=1S/C16H13NO3/c18-16
    (19)8-11-10-20-15-9-13(6-
    7-14(11)15)17-12-4-2-1-3-
    5-12/h1-7,9-10,17H,8H2,(H
    ,18,19);
    OMQCVWMJZNPZAM-UHFFFAOYSA-N    		 c1ccc(cc1)Nc2ccc3c(c2)occ3CC(=O)O; OC(=O
    )Cc1coc2cc(Nc3ccccc3)ccc12; C(O)(Cc2coc3
    cc(Nc1ccccc1)ccc23)=O    		 [6-(phenylamino)-1-benzofuran-3-yl]acetic acid
    28011
    LDA
    CHEMBL1233973
    DB04147
    ZINC000002039372    		 0 C14 H31 N O InChI=1S/C14H31NO/c1-4-5-
    6-7-8-9-10-11-12-13-14-15
    (2,3)16/h4-14H2,1-3H3;
    SYELZBGXAIXKHU-UHFFFAOYSA-N    		 CCCCCCCCCCCC[N+](C)(C)[O-]; [O-][N+](CCC
    CCCCCCCCC)(C)C    		 LAURYL DIMETHYLAMINE-N-OXIDE
    28012
    LDB
    CHEMBL1650608
    ZINC000005117659    		 1 C4 H4 N2 O S InChI=1S/C4H4N2OS/c7-4-5-
    2-1-3(8)6-4/h1-2H,(H2,5,6
    ,7,8);
    OVONXEQGWXGFJD-UHFFFAOYSA-N    		 C1=CNC(=O)NC1=S; O=C1NC=CC(=S)N1 4-Thiouracil;
    4-sulfanylidene-1~{H}-pyrimidin-2-one
    28013
    LDC
    CHEMBL554563
    ZINC000000004253    		 2 C9 H13 N3 O4 InChI=1S/C9H13N3O4/c10-7-
    1-2-12(9(15)11-7)8-3-5(14
    )6(4-13)16-8/h1-2,5-6,8,1
    3-14H,3-4H2,(H2,10,11,15)
    /t5-,6+,8+/m1/s1;
    CKTSBUTUHBMZGZ-CHKWXVPMSA-N    		 NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO)O2
    ; C1[C@H]([C@@H](O[C@@H]1N2C=CC(=NC2=O)N
    )CO)O; C1C(C(OC1N2C=CC(=NC2=O)N)CO)O; NC
    1=NC(=O)N(C=C1)[C@@H]2C[C@@H](O)[C@H](CO
    )O2; O=C1N=C(N)C=CN1C2OC(C(O)C2)CO    		 4-AMINO-1-(2-DEOXY-BETA-L-ERYTHRO-PENTOFURANOSYL)PYRIMIDIN-2(1H)-ONE;
    L-2'-DEOXYCYTIDINE
    28014
    LDD
    ZINC000000123245    		 1 C14 H19 N O2 InChI=1S/C14H19NO2/c1-17-
    13-8-6-12(7-9-13)14(16)15
    -10-4-2-3-5-11-15/h6-9H,2
    -5,10-11H2,1H3;
    OOKCGNCOULVMQS-UHFFFAOYSA-N    		 N1(CCCCCC1)C(c2ccc(cc2)OC)=O; COc1ccc(cc
    1)C(=O)N2CCCCCC2    		 (azepan-1-yl)(4-methoxyphenyl)methanone
    28015
    LDE
    ZINC000025109584    		 1 C11 H22 N O6 P InChI=1S/C11H22NO6P/c1-7(
    2)5-9(12)19(17,18)6-8(11(
    15)16)3-4-10(13)14/h7-9H,
    3-6,12H2,1-2H3,(H,13,14)(
    H,15,16)(H,17,18)/t8-,9+/
    m0/s1;
    GANKYZVDRZVCGT-DTWKUNHWSA-N    		 CC(C)C[C@H](N)P(=O)(C[C@H](CCC(=O)O)C(=O
    )O)O; CC(C)C[CH](N)[P](O)(=O)C[CH](CCC(O
    )=O)C(O)=O; CC(C)C[C@H](N)[P](O)(=O)C[C@
    H](CCC(O)=O)C(O)=O; O=P(O)(CC(C(=O)O)CCC
    (=O)O)C(N)CC(C)C; CC(C)CC(N)P(=O)(CC(CCC
    (=O)O)C(=O)O)O    		 (2R)-2-{[(S)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]methyl}pentanedioic acid;
    L-LEU-D-GLU PHOSPHINATE PSEUDODIPEPTIDE
    28016
    LDG    		 0 C27 H26 N5 O11 P InChI=1S/C27H26N5O11P/c1-
    40-17-7-14-20(23(35)13-6-
    4-3-5-12(13)22(14)34)24(4
    1-2)15(17)9-28-27-30-25-2
    1(26(36)31-27)29-11-32(25
    )19-8-16(33)18(43-19)10-4
    2-44(37,38)39/h3-7,11,16,
    18-19,33H,8-10H2,1-2H3,(H
    2,37,38,39)(H2,28,30,31,3
    6)/t16-,18+,19+/m0/s1;
    DZJXUNLGRPPLSY-QXAKKESOSA-N    		 COc1cc2c(c(c1CNC3=Nc4c(ncn4C5CC(C(O5)COP
    (=O)(O)O)O)C(=O)N3)OC)C(=O)c6ccccc6C2=O;
    COc1cc2C(=O)c3ccccc3C(=O)c2c(OC)c1CNC4=
    Nc5n(cnc5C(=O)N4)[C@H]6C[C@H](O)[C@@H](C
    O[P](O)(O)=O)O6; O=C5c1c(cc(c(c1OC)CNC4=
    Nc3n(C2CC(C(COP(O)(=O)O)O2)O)cnc3C(N4)=O
    )OC)C(=O)c6c5cccc6; COc1cc2c(c(c1CNC3=Nc
    4c(ncn4[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)
    O)O)C(=O)N3)OC)C(=O)c6ccccc6C2=O; COc1cc
    2C(=O)c3ccccc3C(=O)c2c(OC)c1CNC4=Nc5n(cn
    c5C(=O)N4)[CH]6C[CH](O)[CH](CO[P](O)(O)=
    O)O6    		 2'-deoxy-N-[(1,3-dimethoxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl]guanosine 5'-(dihydrogen phosphate)
    28017
    LDH
    ZINC000001672447    		 0 C8 H18 N2 O2 InChI=1S/C8H18N2O2/c1-2-1
    0-6-4-3-5-7(9)8(11)12/h7,
    10H,2-6,9H2,1H3,(H,11,12)
    /t7-/m0/s1;
    PJWAKMZYPDSMFR-ZETCQYMHSA-N    		 CCNCCCC[CH](N)C(O)=O; O=C(O)C(N)CCCCNCC;
    CCNCCCCC(C(=O)O)N; CCNCCCC[C@@H](C(=O)O
    )N; CCNCCCC[C@H](N)C(O)=O    		 N~6~-ETHYL-L-LYSINE
    28018
    LDI    		 1 C15 H23 N3 O2 InChI=1S/C15H23N3O2/c19-1
    5(17-20)14-6-9-18(10-7-14
    )11-8-16-12-13-4-2-1-3-5-
    13/h1-5,14,16,20H,6-12H2,
    (H,17,19);
    IKRHDIZZKCLEPC-UHFFFAOYSA-N    		 c1ccc(cc1)CNCCN2CCC(CC2)C(=O)NO; ONC(=O)
    C1CCN(CCNCc2ccccc2)CC1    		 1-[2-(benzylamino)ethyl]-N-hydroxypiperidine-4-carboxamide
    28019
    LDJ
    ZINC000000150322    		 1 C10 H15 N3 O2 S InChI=1S/C10H15N3O2S/c1-6
    (2)8(14)11-10-13-12-9(16-
    10)7-4-3-5-15-7/h6-7H,3-5
    H2,1-2H3,(H,11,13,14)/t7-
    /m0/s1;
    UBZAQRIGLKOVAH-ZETCQYMHSA-N    		 CC(C)C(=O)N=C1NN=C(S1)[CH]2CCCO2; CC(C)C
    (=O)N=C1NN=C(S1)C2CCCO2; N(/C(C(C)C)=O)=
    C2\NN=C(C1OCCC1)S2; CC(C)C(=O)/N=C\1/NN=
    C(S1)[C@@H]2CCCO2; CC(C)C(=O)N=C1NN=C(S1
    )[C@@H]2CCCO2    		 2-methyl-N-{5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2(3H)-ylidene}propanamide
    28020
    LDK    		 1 C10 H16 N2 O10 S InChI=1S/C10H16N2O10S/c13
    -7(14)3-1-5(9(17)18)11-23
    (21,22)12-6(10(19)20)2-4-
    8(15)16/h5-6,11-12H,1-4H2
    ,(H,13,14)(H,15,16)(H,17,
    18)(H,19,20)/t5-,6-/m0/s1;
    VLYWUCXOEFVQPS-WDSKDSINSA-N    		 C(CC(=O)O)[C@@H](C(=O)O)NS(=O)(=O)N[C@@H
    ](CCC(=O)O)C(=O)O; OC(=O)CC[C@H](N[S](=O
    )(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O; C(C
    C(=O)O)C(C(=O)O)NS(=O)(=O)NC(CCC(=O)O)C(
    =O)O; OC(=O)CC[CH](N[S](=O)(=O)N[CH](CCC
    (O)=O)C(O)=O)C(O)=O    		 (2~{S})-2-[[(2~{S})-1,5-bis(oxidanyl)-1,5-bis(oxidanylidene)pentan-2-yl]sulfamoylamino]pentanedioic acid
    28021
    LDL    		 2 C19 H20 N8 O InChI=1S/C19H20N8O/c20-24
    -18(28)15-3-1-13(2-4-15)1
    1-27-12-17(25-26-27)14-5-
    7-16(8-6-14)23-19-21-9-10
    -22-19/h1-8,12H,9-11,20H2
    ,(H,24,28)(H2,21,22,23);
    FNWSHZHKFUFPQJ-UHFFFAOYSA-N    		 c1cc(ccc1Cn2cc(nn2)c3ccc(cc3)N=C4NCCN4)C
    (=O)NN; NNC(=O)c1ccc(Cn2cc(nn2)c3ccc(cc3
    )N=C4NCCN4)cc1    		 4-[[4-[4-(imidazolidin-2-ylideneamino)phenyl]-1,2,3-triazol-1-yl]methyl]benzohydrazide
    28022
    LDM
    DB01736
    ZINC000053683257    		 2 C17 H36 N2 O2 InChI=1S/C17H36N2O2/c1-4-
    5-6-7-8-9-10-11-12-14-17(
    20)18-15-13-16-19(2,3)21/
    h4-16H2,1-3H3,(H,18,20);
    JNGWKQJZIUZUPR-UHFFFAOYSA-N    		 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)[O-]; [O-]
    [N+](C)(CCCNC(=O)CCCCCCCCCCC)C    		 3-LAURYLAMIDO-N,N'-DIMETHYLPROPYLAMINOXYDE;
    [3-(DODECANOYLAMINO)PROPYL](HYDROXY)DIMETHYLAMMONIUM
    28023
    LDN
    CHEMBL513147
    DB18051
    ZINC000040880920    		 33 C25 H22 N6 InChI=1S/C25H22N6/c1-2-4-
    24-22(3-1)21(9-10-27-24)2
    3-16-29-31-17-19(15-28-25
    (23)31)18-5-7-20(8-6-18)3
    0-13-11-26-12-14-30/h1-10
    ,15-17,26H,11-14H2;
    CDOVNWNANFFLFJ-UHFFFAOYSA-N    		 C1CN(CCN1)c2ccc(cc2)c3cnc4n(c3)ncc4c5ccn
    c6ccccc56; c1ccc2c(c1)c(ccn2)c3cnn4c3ncc
    (c4)c5ccc(cc5)N6CCNCC6; n1cc(cn2ncc(c12)
    c3c4ccccc4ncc3)c6ccc(N5CCNCC5)cc6    		 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
    28024
    LDO
    CHEMBL1233976
    DB03412
    ZINC000001747033    		 5 C6 H13 N O3 InChI=1S/C6H13NO3/c7-5(6(
    9)10)3-1-2-4-8/h5,8H,1-4,
    7H2,(H,9,10)/t5-/m0/s1;
    OLUWXTFAPJJWPL-YFKPBYRVSA-N    		 N[CH](CCCCO)C(O)=O; C(CCO)C[C@@H](C(=O)O
    )N; O=C(O)C(N)CCCCO; C(CCO)CC(C(=O)O)N;
    N[C@@H](CCCCO)C(O)=O    		 6-HYDROXY-L-NORLEUCINE
    28025
    LDP
    CHEMBL59
    DB00988
    ZINC000000033882    		 55 C8 H11 N O2 InChI=1S/C8H11NO2/c9-4-3-
    6-1-2-7(10)8(11)5-6/h1-2,
    5,10-11H,3-4,9H2;
    VYFYYTLLBUKUHU-UHFFFAOYSA-N    		 NCCc1ccc(O)c(O)c1; c1cc(c(cc1CCN)O)O; Oc
    1ccc(cc1O)CCN    		 L-DOPAMINE;
    DOPAMINE
    28026
    LDQ    		 11 C15 H20 N2 O InChI=1S/C15H20N2O/c1-9-6
    -13-11-8-17-12(4-3-5-14(1
    7)18)10(15(9)11)7-16(13)2
    /h3-5,9-11,13,15H,6-8H2,1
    -2H3/t9-,10-,11-,13-,15-/
    m1/s1;
    PDPSDBUFNKLMBE-FPVNZWGXSA-N    		 CC1CC2C3C1C(CN2C)C4=CC=CC(=O)N4C3; C[CH]
    1C[CH]2[CH]3CN4C(=O)C=CC=C4[CH](CN2C)[CH
    ]13; C[C@@H]1C[C@@H]2[C@@H]3[C@H]1[C@H](
    CN2C)C4=CC=CC(=O)N4C3; C[C@@H]1C[C@@H]2[
    C@H]3CN4C(=O)C=CC=C4[C@@H](CN2C)[C@@H]13    		 Hosieine
    28027
    LDR
    CHEMBL45245
    ZINC000008580818    		 6 C13 H9 N O InChI=1S/C13H9NO/c15-13-1
    1-7-2-1-5-9(11)10-6-3-4-8
    -12(10)14-13/h1-8H,(H,14,
    15);
    RZFVLEJOHSLEFR-UHFFFAOYSA-N    		 O=C1Nc2ccccc2c3ccccc13; O=C2c3c(c1c(cccc
    1)N2)cccc3; c1ccc2c(c1)-c3ccccc3NC2=O    		 phenanthridin-6(5H)-one
    28028
    LDS
    CHEMBL1498470
    ZINC000000418316    		 1 C13 H13 N3 O2 InChI=1S/C13H13N3O2/c1-2-
    18-11-5-3-10(4-6-11)16-13
    (17)12-9-14-7-8-15-12/h3-
    9H,2H2,1H3,(H,16,17);
    QLRHMFFHGZFFID-UHFFFAOYSA-N    		 CCOc1ccc(NC(=O)c2cnccn2)cc1; CCOc1ccc(cc
    1)NC(=O)c2cnccn2; n2ccnc(C(Nc1ccc(cc1)OC
    C)=O)c2    		 N-(4-ethoxyphenyl)pyrazine-2-carboxamide
    28029
    LDT
    CHEMBL395347
    DB08084
    ZINC000013137482    		 18 C16 H12 Br F2 N O3 S InChI=1S/C16H12BrF2NO3S/c
    17-10-2-1-9(13(19)5-10)7-
    20-16(24)12-4-3-11(18)6-1
    4(12)23-8-15(21)22/h1-6H,
    7-8H2,(H,20,24)(H,21,22);
    JCZUIWYXULSXSW-UHFFFAOYSA-N    		 Brc1cc(F)c(cc1)CNC(=S)c2ccc(F)cc2OCC(=O)
    O; OC(=O)COc1cc(F)ccc1C(=S)NCc2ccc(Br)cc
    2F; c1cc(c(cc1F)OCC(=O)O)C(=S)NCc2ccc(cc
    2F)Br    		 IDD594;
    [2-(4-BROMO-2-FLUORO-BENZYLTHIOCARBAMOYL)-5-FLUORO-PHENOXY]-ACETIC ACID
    28030
    LDU
    CHEMBL1289018
    ZINC000026187408    		 1 C5 H11 N O3 InChI=1S/C5H11NO3/c7-2-3-
    5(9)4(8)1-6-3/h3-9H,1-2H2
    /t3-,4-,5+/m1/s1;
    OQEBIHBLFRADNM-WDCZJNDASA-N    		 C1[C@H]([C@H]([C@H](N1)CO)O)O; C1C(C(C(N
    1)CO)O)O; OC[CH]1NC[CH](O)[CH]1O; OC[C@H
    ]1NC[C@@H](O)[C@H]1O    		 DIDEOXY-IMINO-LYXITOL
    28031
    LDV
    CHEMBL57478
    ZINC000000142608    		 4 C15 H20 N2 InChI=1S/C15H20N2/c1-12-6
    -8-17(9-7-12)11-13-10-16-
    15-5-3-2-4-14(13)15/h2-5,
    10,12,16H,6-9,11H2,1H3;
    DGCGMYNLCDVYMB-UHFFFAOYSA-N    		 CC1CCN(CC1)Cc2c[nH]c3c2cccc3; CC1CCN(CC1
    )Cc2c[nH]c3ccccc23; N1(CCC(CC1)C)Cc3c2c(
    cccc2)nc3    		 3-[(4-methylpiperidin-1-yl)methyl]-1H-indole
    28032
    LDW
    ZINC000019869091    		 2 C11 H9 F N2 O InChI=1S/C11H9FN2O/c12-8-
    1-3-9(4-2-8)15-10-5-6-11(
    13)14-7-10/h1-7H,(H2,13,1
    4);
    GJYQBDCLIHYVSB-UHFFFAOYSA-N    		 c1cc(ccc1Oc2ccc(nc2)N)F; Nc1ccc(Oc2ccc(F
    )cc2)cn1    		 5-(4-fluoranylphenoxy)pyridin-2-amine
    28033
    LDX    		 1 C15 H15 F N2 O InChI=1S/C15H15FN2O/c1-11
    -8-9-17-10-14(11)18-15(19
    )7-6-12-4-2-3-5-13(12)16/
    h2-5,8-10H,6-7H2,1H3,(H,1
    8,19);
    QOFPSTBMBIOUPW-UHFFFAOYSA-N    		 Cc1ccncc1NC(=O)CCc2ccccc2F; O=C(Nc1cnccc
    1C)CCc1ccccc1F    		 3-(2-fluorophenyl)-N-(4-methylpyridin-3-yl)propanamide
    28034
    LDY
    CHEMBL1159661
    ZINC000003861573    		 2 C5 H10 O5 InChI=1S/C5H10O5/c6-2-1-1
    0-5(9)4(8)3(2)7/h2-9H,1H2
    /t2-,3+,4+,5+/m1/s1;
    SRBFZHDQGSBBOR-STGXQOJASA-N    		 C1C(C(C(C(O1)O)O)O)O; C1[C@H]([C@@H]([C@
    @H]([C@H](O1)O)O)O)O; O[CH]1CO[CH](O)[CH
    ](O)[CH]1O; O[C@@H]1CO[C@H](O)[C@@H](O)[
    C@H]1O; OC1C(O)COC(O)C1O    		 alpha-D-lyxopyranose;
    alpha-D-lyxose;
    D-lyxose;
    lyxose
    28035
    LDZ
    CHEMBL64925
    ZINC000013476439    		 35 C26 H41 N3 O5 InChI=1S/C26H41N3O5/c1-17
    (2)12-21(15-30)27-24(31)2
    2(13-18(3)4)28-25(32)23(1
    4-19(5)6)29-26(33)34-16-2
    0-10-8-7-9-11-20/h7-11,15
    ,17-19,21-23H,12-14,16H2,
    1-6H3,(H,27,31)(H,28,32)(
    H,29,33)/t21-,22-,23-/m0/
    s1;
    TZYWCYJVHRLUCT-VABKMULXSA-N    		 CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](
    CC(C)C)NC(=O)OCc1ccccc1)C=O; CC(C)C[C@H]
    (NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N
    C(=O)OCc1ccccc1)C=O; CC(C)CC(C=O)NC(=O)C
    (CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1;
    CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(
    =O)[C@H](CC(C)C)NC(=O)OCc1ccccc1; O=CC(N
    C(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)C
    C(C)C)CC(C)C    		 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-L-leucinamide
    28036
    LE0    		 2 C11 H9 F3 O4 InChI=1S/C11H9F3O4/c12-11
    (13,14)7-3-1-2-6(4-7)5-8(
    9(15)16)10(17)18/h1-4,8H,
    5H2,(H,15,16)(H,17,18);
    XSRNMILKEJWHAP-UHFFFAOYSA-N    		 OC(=O)C(Cc1cccc(c1)C(F)(F)F)C(O)=O; FC(F
    )(F)c1cccc(CC(C(=O)O)C(=O)O)c1; c1cc(cc(
    c1)C(F)(F)F)CC(C(=O)O)C(=O)O    		 {[3-(trifluoromethyl)phenyl]methyl}propanedioic acid
    28037
    LE1
    CHEMBL207222
    ZINC000000114124    		 0 C5 H11 N O2 S InChI=1S/C5H11NO2S/c1-5(2
    ,9)3(6)4(7)8/h3,9H,6H2,1-
    2H3,(H,7,8)/t3-/m1/s1;
    VVNCNSJFMMFHPL-GSVOUGTGSA-N    		 CC(C)([C@@H](C(=O)O)N)S; O=C(O)C(N)C(S)(
    C)C; CC(C)(S)[CH](N)C(O)=O; CC(C)(C(C(=O
    )O)N)S; CC(C)(S)[C@H](N)C(O)=O    		 3-sulfanyl-L-valine;
    L-LE1ICILLAMINE;
    L-Penicillamine
    28038
    LE2
    ZINC000082123400    		 6 C9 H11 N S InChI=1S/C9H11NS/c11-8-10
    -7-6-9-4-2-1-3-5-9/h1-5,8
    H,6-7H2,(H,10,11);
    WVJCPUDEWCGDGL-UHFFFAOYSA-N    		 S=CNCCc1ccccc1; c1ccc(cc1)CCNC=S N-(2-phenylethyl)thioformamide;
    Phenylethyl isothiocyanate, bound form;
    N-(2-phenylethyl)thiocarbamyl group
    28039
    LE3    		 3 C6 H13 N O S2 InChI=1S/C6H13NOS2/c1-10(
    8)5-3-2-4-7-6-9/h6H,2-5H2
    ,1H3,(H,7,9)/t10-/m1/s1;
    ZWRKPZDQBQKJAE-SNVBAGLBSA-N    		 CS(=O)CCCCNC=S; C[S@@](=O)CCCCNC=S; O=S(
    CCCCNC=S)C; C[S](=O)CCCCNC=S    		 N-{4-[(R)-methylsulfinyl]butyl}thioformamide;
    L-Sulforaphane, bound form
    28040
    LE4    		 1 C12 H19 N3 O InChI=1S/C12H19N3O/c16-9-
    11-7-8-13-12(15-11)14-10-
    5-3-1-2-4-6-10/h7-8,10,16
    H,1-6,9H2,(H,13,14,15);
    PZZOPLADVYBJMO-UHFFFAOYSA-N    		 c1cnc(nc1CO)NC2CCCCCC2; OCc1ccnc(NC2CCCC
    CC2)n1; n1c(nc(CO)cc1)NC2CCCCCC2    		 [2-(cycloheptylamino)pyrimidin-4-yl]methanol
    28041
    LE5
    ZINC000101496155    		 1 C18 H14 Cl N5 O InChI=1S/C18H14ClN5O/c19-
    13-6-8-14(9-7-13)20-11-15
    -10-16(25)24-18(21-15)22-
    17(23-24)12-4-2-1-3-5-12/
    h1-10,20H,11H2,(H,21,22,2
    3);
    WFVVVUVTAKJMMN-UHFFFAOYSA-N    		 c1ccc(cc1)c2nc3n(n2)C(=O)C=C(N3)CNc4ccc(
    cc4)Cl; Clc1ccc(cc1)NCC1=CC(=O)n2nc(nc2N
    1)c1ccccc1; Clc1ccc(NCC2=CC(=O)n3nc(nc3N
    2)c4ccccc4)cc1    		 (8S)-5-[(4-chloroanilino)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    28042
    LE6
    CHEMBL429910
    DB06292
    ZINC000003819138    		 1 C21 H25 Cl O6 InChI=1S/C21H25ClO6/c1-2-
    27-15-6-3-12(4-7-15)9-14-
    10-13(5-8-16(14)22)21-20(
    26)19(25)18(24)17(11-23)2
    8-21/h3-8,10,17-21,23-26H
    ,2,9,11H2,1H3/t17-,18-,19
    +,20-,21+/m1/s1;
    JVHXJTBJCFBINQ-ADAARDCZSA-N    		 CCOc1ccc(cc1)Cc2cc(ccc2Cl)[C@H]3[C@@H]([
    C@H]([C@@H]([C@H](O3)CO)O)O)O; CCOc1ccc(
    Cc2cc(ccc2Cl)[C@@H]3O[C@H](CO)[C@@H](O)[
    C@H](O)[C@H]3O)cc1; CCOc1ccc(Cc2cc(ccc2C
    l)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc1
    ; CCOc1ccc(cc1)Cc2cc(ccc2Cl)C3C(C(C(C(O3
    )CO)O)O)O    		 (2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;
    Dapagliflozin
    28043
    LE7    		 1 C14 H16 F N3 O InChI=1S/C14H16FN3O/c1-2-
    3-12-8-13(18-17-12)14(19)
    16-9-10-4-6-11(15)7-5-10/
    h4-8H,2-3,9H2,1H3,(H,16,1
    9)(H,17,18);
    KKFBJVYZUOHAJE-UHFFFAOYSA-N    		 CCCc1cc([nH]n1)C(=O)NCc2ccc(F)cc2; n1c(c
    c(CCC)n1)C(NCc2ccc(cc2)F)=O; CCCc1cc([nH
    ]n1)C(=O)NCc2ccc(cc2)F    		 N-[(4-fluorophenyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide
    28044
    LE8
    CHEMBL1089776
    ZINC000049067135    		 1 C17 H10 Cl F2 N3 O InChI=1S/C17H10ClF2N3O/c1
    8-14-6-11(5-4-10(14)8-21)
    23-17-22-9-12(24-17)7-13-
    15(19)2-1-3-16(13)20/h1-6
    ,9H,7H2,(H,22,23);
    XMNGPECGUKASMW-UHFFFAOYSA-N    		 c1cc(c(c(c1)F)Cc2cnc(o2)Nc3ccc(c(c3)Cl)C
    #N)F; Fc1cccc(F)c1Cc2oc(Nc3ccc(C#N)c(Cl)
    c3)nc2; Fc1cccc(F)c1Cc1cnc(Nc2cc(Cl)c(C#
    N)cc2)o1    		 2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile
    28045
    LE9
    CHEMBL5183297
    ZINC000012395922    		 2 C4 H3 Br F3 N3 InChI=1S/C4H3BrF3N3/c5-1-
    2(4(6,7)8)10-11-3(1)9/h(H
    3,9,10,11);
    ZHAMWMKUYVFDJH-UHFFFAOYSA-N    		 Nc1n[nH]c(c1Br)C(F)(F)F; c1(c([nH]nc1N)C
    (F)(F)F)Br    		 4-bromanyl-5-(trifluoromethyl)-1H-pyrazol-3-amine;
    4-bromo-5-(trifluoromethyl)-1H-pyrazol-3-amine
    28046
    LEA
    CHEMBL268736
    DB02406
    ZINC000031500905    		 11 C5 H10 O2 InChI=1S/C5H10O2/c1-2-3-4
    -5(6)7/h2-4H2,1H3,(H,6,7);
    NQPDZGIKBAWPEJ-UHFFFAOYSA-N    		 O=C(O)CCCC; CCCCC(=O)O; CCCCC(O)=O PENTANOIC ACID;
    VALERIC ACID
    28047
    LEB    		 2 C16 H14 Br F3 N2 InChI=1S/C16H14BrF3N2/c1-
    21-8-10-2-5-14-13(6-10)12
    -4-3-11(17)7-15(12)22(14)
    9-16(18,19)20/h2-7,21H,8-
    9H2,1H3;
    CSLYGNIMFCLAJX-UHFFFAOYSA-N    		 CNCc1ccc2n(CC(F)(F)F)c3cc(Br)ccc3c2c1; C
    NCc1ccc2c(c1)c3ccc(cc3n2CC(F)(F)F)Br    		 1-[7-bromanyl-9-[2,2,2-tris(fluoranyl)ethyl]carbazol-3-yl]-~{N}-methyl-methanamine
    28048
    LEC
    CHEMBL595014
    DB18294
    ZINC000002150875    		 14 C14 H18 N2 O8 InChI=1S/C14H18N2O8/c1-7(
    18)15-11-13(20)12(19)10(6
    -17)24-14(11)23-9-4-2-8(3
    -5-9)16(21)22/h2-5,10-14,
    17,19-20H,6H2,1H3,(H,15,1
    8)/t10-,11-,12-,13-,14-/m
    1/s1;
    OMRLTNCLYHKQCK-DHGKCCLASA-N    		 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1
    Oc2ccc(cc2)[N+]([O-])=O; CC(=O)N[C@@H]1[
    C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2ccc(
    cc2)[N+]([O-])=O; CC(=O)NC1C(C(C(OC1Oc2c
    cc(cc2)[N+](=O)[O-])CO)O)O; CC(=O)N[C@@H
    ]1[C@H]([C@@H]([C@H](O[C@H]1Oc2ccc(cc2)[
    N+](=O)[O-])CO)O)O; [O-][N+](=O)c2ccc(OC
    1OC(C(O)C(O)C1NC(=O)C)CO)cc2    		 4-nitrophenyl 2-acetamido-2-deoxy-beta-D-glucopyranoside;
    N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]ethanamide;
    4-nitrophenyl 2-acetamido-2-deoxy-beta-D-glucoside;
    4-nitrophenyl 2-acetamido-2-deoxy-D-glucoside;
    4-nitrophenyl 2-acetamido-2-deoxy-glucoside
    28049
    LED
    ZINC000034870132    		 0 C6 H11 N O3 InChI=1S/C6H11NO3/c1-4(3-
    8)2-5(7)6(9)10/h3-5H,2,7H
    2,1H3,(H,9,10)/t4-,5+/m1/
    s1;
    ALVALNHXAQAJAM-UHNVWZDZSA-N    		 C[CH](C[CH](N)C(O)=O)C=O; CC(CC(C(=O)O)N
    )C=O; C[C@H](C[C@@H](C(=O)O)N)C=O; C[C@H
    ](C[C@H](N)C(O)=O)C=O; O=CC(C)CC(N)C(=O)
    O    		 (4R)-5-OXO-L-LEUCINE
    28050
    LEE
    CHEMBL345292
    DB04132
    ZINC000003874923    		 2 C16 H29 N3 O6 S InChI=1S/C16H29N3O6S/c1-2
    -3-4-5-8-26-10-12(15(23)1
    8-9-14(21)22)19-13(20)7-6
    -11(17)16(24)25/h11-12H,2
    -10,17H2,1H3,(H,18,23)(H,
    19,20)(H,21,22)(H,24,25)/
    t11-,12-/m0/s1;
    HXJDWCWJDCOHDG-RYUDHWBXSA-N    		 CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O
    )N; O=C(NC(C(=O)NCC(=O)O)CSCCCCCC)CCC(C(
    =O)O)N; CCCCCCSC[CH](NC(=O)CC[CH](N)C(O)
    =O)C(=O)NCC(O)=O; CCCCCCSC[C@H](NC(=O)CC
    [C@H](N)C(O)=O)C(=O)NCC(O)=O; CCCCCCSC[C
    @@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O
    )N    		 L-gamma-glutamyl-S-hexyl-L-cysteinylglycine
    28051
    LEF
    DB02542    		 0 C6 H12 F N O2 InChI=1S/C6H12FNO2/c1-4(3
    -7)2-5(8)6(9)10/h4-5H,2-3
    ,8H2,1H3,(H,9,10)/t4-,5-/
    m0/s1;
    FHOARJRQRXAPOF-WHFBIAKZSA-N    		 C[C@@H](C[C@@H](C(=O)O)N)CF; CC(CC(C(=O)
    O)N)CF; C[CH](CF)C[CH](N)C(O)=O; FCC(CC(
    N)C(=O)O)C; C[C@H](CF)C[C@H](N)C(O)=O    		 (4S)-5-FLUORO-L-LEUCINE
    28052
    LEG
    CHEMBL237600
    DB08085
    ZINC000013829389    		 2 C15 H20 O InChI=1S/C15H20O/c1-3-5-6
    -7-8-13-9-11-14(12-10-13)
    15(16)4-2/h4,9-12H,2-3,5-
    8H2,1H3;
    IINHTEWASPUCMH-UHFFFAOYSA-N    		 O=C(c1ccc(cc1)CCCCCC)\C=C; CCCCCCc1ccc(c
    c1)C(=O)C=C    		 1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE
    28053
    LEH
    DB08086
    ZINC000053683360    		 2 C21 H37 N3 O3 InChI=1S/C21H37N3O3/c1-18
    (2)16-19(21(26)27)23-20(2
    5)12-10-8-6-4-3-5-7-9-11-
    14-24-15-13-22-17-24/h13,
    15,17-19H,3-12,14,16H2,1-
    2H3,(H,23,25)(H,26,27)/t1
    9-/m0/s1;
    PSJOKLGFODYIHJ-IBGZPJMESA-N    		 O=C(O)C(NC(=O)CCCCCCCCCCCn1ccnc1)CC(C)C;
    CC(C)CC(C(=O)O)NC(=O)CCCCCCCCCCCn1ccnc1
    ; CC(C)C[CH](NC(=O)CCCCCCCCCCCn1ccnc1)C(
    O)=O; CC(C)C[C@@H](C(=O)O)NC(=O)CCCCCCCC
    CCCn1ccnc1; CC(C)C[C@H](NC(=O)CCCCCCCCCC
    Cn1ccnc1)C(O)=O    		 N-[12-(1H-imidazol-1-yl)dodecanoyl]-L-leucine
    28054
    LEI
    CHEMBL1430
    DB00859
    ZINC000000114127    		 0 C5 H11 N O2 S InChI=1S/C5H11NO2S/c1-5(2
    ,9)3(6)4(7)8/h3,9H,6H2,1-
    2H3,(H,7,8)/t3-/m0/s1;
    VVNCNSJFMMFHPL-VKHMYHEASA-N    		 O=C(O)C(N)C(S)(C)C; CC(C)([C@H](C(=O)O)N
    )S; CC(C)(S)[CH](N)C(O)=O; CC(C)(S)[C@@H
    ](N)C(O)=O; CC(C)(C(C(=O)O)N)S    		 3-sulfanyl-D-valine;
    D-PENICILLAMINE
    28055
    LEJ    		 1 C12 H10 F3 N3 O InChI=1S/C12H10F3N3O/c13-
    9-3-1-8(2-4-9)7-16-11(19)
    10-5-6-18(17-10)12(14)15/
    h1-6,12H,7H2,(H,16,19);
    VWUCCGXVOAIBBR-UHFFFAOYSA-N    		 n2(ccc(C(NCc1ccc(F)cc1)=O)n2)C(F)F; c1cc
    (ccc1CNC(=O)c2ccn(n2)C(F)F)F; FC(F)n1ccc
    (n1)C(=O)NCc2ccc(F)cc2    		 1-(difluoromethyl)-N-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide
    28056
    LEK    		 4 C19 H19 N3 S InChI=1S/C19H19N3S/c1-3-2
    2-18-7-4-13(10-20-2)8-16(
    18)15-6-5-14(9-19(15)22)1
    7-11-23-12-21-17/h4-9,11-
    12,20H,3,10H2,1-2H3;
    BYZRRANZUUJGLQ-UHFFFAOYSA-N    		 CCn1c2ccc(CNC)cc2c3ccc(cc13)c4cscn4; CCn
    1c2ccc(cc2c3c1cc(cc3)c4cscn4)CNC    		 1-[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]-~{N}-methyl-methanamine
    28057
    LEL
    CHEMBL3621851
    ZINC000230584273    		 2 C8 H6 N4 O2 InChI=1S/C8H6N4O2/c13-8(1
    4)5-1-2-9-6(3-5)7-4-10-12
    -11-7/h1-4H,(H,13,14)(H,1
    0,11,12);
    XGBRXPYFGYDEMS-UHFFFAOYSA-N    		 O=C(O)c2ccnc(c1nnnc1)c2; c1cnc(cc1C(=O)O
    )c2cn[nH]n2; OC(=O)c1ccnc(c1)c2cn[nH]n2    		 2-(2H-1,2,3-triazol-4-yl)pyridine-4-carboxylic acid
    28058
    LEM    		 0 C7 H15 N O InChI=1S/C7H15NO/c1-5(2)4
    -7(8)6(3)9/h5,7H,4,8H2,1-
    3H3/t7-/m0/s1;
    RVCJZAGFTBLSSU-ZETCQYMHSA-N    		 CC(C)C[CH](N)C(C)=O; CC(C)CC(C(=O)C)N; O
    =C(C)C(N)CC(C)C; CC(C)C[C@@H](C(=O)C)N;
    CC(C)C[C@H](N)C(C)=O    		 (3S)-3-amino-5-methylhexan-2-one;
    Deoxy-methyl-leucine
    28059
    LEN
    CHEMBL42003
    ZINC000004658584    		 2 C5 H13 N InChI=1S/C5H13N/c1-5(2)3-
    4-6/h5H,3-4,6H2,1-2H3;
    BMFVGAAISNGQNM-UHFFFAOYSA-N    		 CC(C)CCN; NCCC(C)C 3-METHYLBUTAN-1-AMINE
    28060
    LEO
    ZINC000004097365    		 11 C10 H16 O InChI=1S/C10H16O/c1-7(2)8
    -4-5-10(3)9(6-8)11-10/h8-
    9H,1,4-6H2,2-3H3/t8-,9-,1
    0+/m1/s1;
    CCEFMUBVSUDRLG-BBBLOLIVSA-N    		 CC(=C)[C@@H]1CC[C@]2([C@@H](C1)O2)C; CC(
    =C)C1CCC2(C(C1)O2)C; CC(=C)[CH]1CC[C]2(C
    )O[CH]2C1; CC(=C)[C@@H]1CC[C@]2(C)O[C@@H
    ]2C1; O1C2(C)CCC(/C(=C)C)CC12    		 D-LIMONENE 1,2-EPOXIDE
    28061
    LEP    		 0 C6 H15 N2 O4 P InChI=1S/C6H15N2O4P/c1-4(
    2)3-5(6(7)9)8-13(10,11)12
    /h4-5H,3H2,1-2H3,(H2,7,9)
    (H3,8,10,11,12)/t5-/m0/s1;
    LHNDGZQCKJAVRF-YFKPBYRVSA-N    		 CC(C)CC(C(=O)N)NP(=O)(O)O; CC(C)C[C@@H](
    C(=O)N)NP(=O)(O)O; CC(C)C[CH](N[P](O)(O)
    =O)C(N)=O; CC(C)C[C@H](N[P](O)(O)=O)C(N)
    =O; O=P(O)(O)NC(C(=O)N)CC(C)C    		 N~2~-phosphono-L-leucinamide;
    P-Leu-NH2
    28062
    LEQ
    ZINC000040539343    		 1 C14 H14 N2 O2 S InChI=1S/C14H14N2O2S/c1-1
    5-8-11(2-3-13(15)17)14(18
    )16-6-4-12-10(9-16)5-7-19
    -12/h2-3,5,7-8H,4,6,9H2,1
    H3;
    PXCRFQLKGNEWBG-UHFFFAOYSA-N    		 CN1C=C(C=CC1=O)C(=O)N2CCc3c(ccs3)C2; CN1
    C=C(C=CC1=O)C(=O)N2CCc3sccc3C2    		 5-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-ylcarbonyl)-1-methyl-pyridin-2-one
    28063
    LER
    ZINC000000901231    		 9 C4 H8 O4 InChI=1S/C4H8O4/c5-1-3(7)
    4(8)2-6/h3,5-7H,1-2H2/t3-
    /m0/s1;
    UQPHVQVXLPRNCX-VKHMYHEASA-N    		 C(O)C(C(CO)O)=O; C([C@@H](C(=O)CO)O)O; O
    C[CH](O)C(=O)CO; C(C(C(=O)CO)O)O; OC[C@H
    ](O)C(=O)CO    		 L-Erythrulose;
    (3S)-1,3,4-trihydroxybutan-2-one
    28064
    LES    		 1 C10 H16 N4 InChI=1S/C10H16N4/c1-2-5-
    11-8-9(4-1)14-10-12-6-3-7
    -13-10/h3,6-7,9,11H,1-2,4
    -5,8H2,(H,12,13,14)/t9-/m
    0/s1;
    PFXDAYBNPUUKPB-VIFPVBQESA-N    		 C1CC[C@@H](CNC1)Nc2ncccn2; C1CC[CH](CNC1
    )Nc2ncccn2; c1cnc(nc1)NC2CCCCNC2; N(C1CN
    CCCC1)c2ncccn2; c1cnc(nc1)N[C@H]2CCCCNC2    		 (3S)-N-(pyrimidin-2-yl)azepan-3-amine
    28065
    LET
    ZINC000058649650    		 0 C16 H26 N2 O8 InChI=1S/C16H26N2O8/c17-1
    3(16(24)25)3-1-2-8-18-11(
    4-6-14(20)21)9-26-10-12(1
    9)5-7-15(22)23/h13H,1-10,
    17H2,(H,20,21)(H,22,23)(H
    ,24,25)/b18-11+/t13-/m0/s
    1;
    CAXNMAPFZIWDHX-FHXOWUIVSA-N    		 C(CC/N=C(\CCC(=O)O)/COCC(=O)CCC(=O)O)C[C
    @@H](C(=O)O)N; N[CH](CCCCN=C(CCC(O)=O)CO
    CC(=O)CCC(O)=O)C(O)=O; N[C@@H](CCCCN=C(C
    CC(O)=O)COCC(=O)CCC(O)=O)C(O)=O; C(CCN=C
    (CCC(=O)O)COCC(=O)CCC(=O)O)CC(C(=O)O)N;
    O=C(COC/C(=N/CCCCC(C(=O)O)N)CCC(=O)O)CCC
    (=O)O    		 (Z)-N^6-{3-CARBOXY-1-[(4-CARBOXY-2-OXOBUTOXY)METHYL]PROPYLIDENE}-L-LYSINE;
    2-AMINO-6-[3-CARBOXY-1-(4-CARBOXY-2-OXO-BUTOXYMETHYL)-PROPYLIDENEAMINO]-HEXANOIC ACID
    28066
    LEU
    CHEMBL291962
    DB00149
    ZINC000003645145    		 254 C6 H13 N O2 InChI=1S/C6H13NO2/c1-4(2)
    3-5(7)6(8)9/h4-5H,3,7H2,1
    -2H3,(H,8,9)/t5-/m0/s1;
    ROHFNLRQFUQHCH-YFKPBYRVSA-N    		 CC(C)C[C@@H](C(=O)O)N; CC(C)C[C@H](N)C(O
    )=O; CC(C)CC(C(=O)O)N; O=C(O)C(N)CC(C)C;
    CC(C)C[CH](N)C(O)=O    		 LEUCINE
    28067
    LEV
    CHEMBL1289601
    DB09078
    ZINC000003816292    		 3 C21 H19 Cl N4 O4 InChI=1S/C21H19ClN4O4/c1-
    29-19-10-17-13(9-14(19)20
    (23)27)18(6-7-24-17)30-12
    -4-5-16(15(22)8-12)26-21(
    28)25-11-2-3-11/h4-11H,2-
    3H2,1H3,(H2,23,27)(H2,25,
    26,28);
    WOSKHXYHFSIKNG-UHFFFAOYSA-N    		 COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)
    c2cc1C(N)=O; COc1cc2c(cc1C(=O)N)c(ccn2)O
    c3ccc(c(c3)Cl)NC(=O)NC4CC4; COc2cc1nccc(
    c1cc2C(N)=O)Oc3cc(c(cc3)NC(=O)NC4CC4)Cl    		 4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxamide;
    lenvatinib
    28068
    LEW
    CHEMBL600202
    ZINC000045373802    		 1 C18 H19 N3 O5 InChI=1S/C18H19N3O5/c22-9
    -14-15(23)16(24)17(25)18(
    26-14)21-8-13(19-20-21)12
    -7-3-5-10-4-1-2-6-11(10)1
    2/h1-8,14-18,22-25H,9H2/t
    14-,15-,16+,17-,18-/m1/s1;
    ZQSWMZLNZOWSSB-UYTYNIKBSA-N    		 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O
    )n2cc(nn2)c3cccc4ccccc34; n1nn(cc1c3c2cc
    ccc2ccc3)C4OC(C(O)C(O)C4O)CO; c1ccc2c(c1
    )cccc2c3cn(nn3)C4C(C(C(C(O4)CO)O)O)O; c1
    ccc2c(c1)cccc2c3cn(nn3)[C@H]4[C@@H]([C@H
    ]([C@@H]([C@H](O4)CO)O)O)O; OC[CH]1O[CH]
    ([CH](O)[CH](O)[CH]1O)n2cc(nn2)c3cccc4cc
    ccc34    		 1-beta-D-glucopyranosyl-4-naphthalen-1-yl-1H-1,2,3-triazole
    28069
    LEX    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-5(2)
    3-6(8)7(10)4-9/h5-6,9H,3-
    4,8H2,1-2H3/t6-/m0/s1;
    VEROGSXUMLPXMN-LURJTMIESA-N    		 CC(C)C[C@H](N)C(=O)CO; CC(C)C[CH](N)C(=O
    )CO; O=C(C(N)CC(C)C)CO; CC(C)CC(C(=O)CO)
    N; CC(C)C[C@@H](C(=O)CO)N    		 (3S)-3-amino-1-hydroxy-5-methylhexan-2-one
    28070
    LEY
    CHEMBL4921316    		 1 C14 H16 F N3 O InChI=1S/C14H16FN3O/c1-9(
    2)13-16-8-12(18-13)14(19)
    17-7-10-3-5-11(15)6-4-10/
    h3-6,8-9H,7H2,1-2H3,(H,16
    ,18)(H,17,19);
    TURNDZZBBPNUCW-UHFFFAOYSA-N    		 CC(C)c1[nH]c(cn1)C(=O)NCc2ccc(cc2)F; CC(
    C)c1[nH]c(cn1)C(=O)NCc2ccc(F)cc2; n2c(C(
    NCc1ccc(cc1)F)=O)cnc2C(C)C    		 N-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1H-imidazole-5-carboxamide
    28071
    LEZ    		 1 C21 H24 Cl N3 InChI=1S/C21H24ClN3/c22-1
    8-5-3-4-16(12-18)13-23-19
    -8-10-25(11-9-19)15-17-14
    -24-21-7-2-1-6-20(17)21/h
    1-7,12,14,19,23-24H,8-11,
    13,15H2;
    ZBFRXMWMJAMISF-UHFFFAOYSA-N    		 Clc1cccc(CNC2CCN(CC2)Cc3c[nH]c4ccccc34)c
    1; c1ccc2c(c1)c(c[nH]2)CN3CCC(CC3)NCc4cc
    cc(c4)Cl    		 ~{N}-[(3-chlorophenyl)methyl]-1-(1~{H}-indol-3-ylmethyl)piperidin-4-amine
    28072
    LF0
    CHEMBL3287908
    ZINC000095921378    		 9 C25 H27 N O4 InChI=1S/C25H27NO4/c1-15-
    21(23(24(27)28)30-25(2,3)
    4)22(18-9-5-6-10-19(18)26
    -15)17-11-12-20-16(14-17)
    8-7-13-29-20/h5-6,9-12,14
    ,23H,7-8,13H2,1-4H3,(H,27
    ,28)/t23-/m0/s1;
    ZFERZAMPQIXCPM-QHCPKHFHSA-N    		 Cc1c(c(c2ccccc2n1)c3ccc4c(c3)CCCO4)C(C(=
    O)O)OC(C)(C)C; Cc1c(c(c2ccccc2n1)c3ccc4c
    (c3)CCCO4)[C@@H](C(=O)O)OC(C)(C)C; O=C(O
    )C(OC(C)(C)C)c4c(nc1c(cccc1)c4c3ccc2OCCC
    c2c3)C; Cc1nc2ccccc2c(c3ccc4OCCCc4c3)c1[
    C@H](OC(C)(C)C)C(O)=O; Cc1nc2ccccc2c(c3c
    cc4OCCCc4c3)c1[CH](OC(C)(C)C)C(O)=O    		 (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid
    28073
    LF1
    CHEMBL3828191
    ZINC000575623806    		 5 C22 H27 N5 O3 InChI=1S/C22H27N5O3/c1-14
    -13-23-9-10-27(14)17-12-1
    9-18(25(2)22(29)26(19)3)1
    1-16(17)24-21(28)15-7-5-6
    -8-20(15)30-4/h5-8,11-12,
    14,23H,9-10,13H2,1-4H3,(H
    ,24,28)/t14-/m1/s1;
    FQWDVNSBYDXPIO-CQSZACIVSA-N    		 CC1CNCCN1c2cc3c(cc2NC(=O)c4ccccc4OC)N(C(
    =O)N3C)C; COc1ccccc1C(=O)Nc2cc3N(C)C(=O)
    N(C)c3cc2N4CCNC[C@H]4C; COc1ccccc1C(=O)N
    c2cc3N(C)C(=O)N(C)c3cc2N4CCNC[CH]4C; C[C
    @@H]1CNCCN1c2cc3c(cc2NC(=O)c4ccccc4OC)N(
    C(=O)N3C)C    		 N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxidanylidene-benzimidazol-5-yl]-2-methoxy-benzamide
    28074
    LF2
    CHEMBL3259895
    ZINC000098209106    		 2 C22 H21 Br Cl N O3 InChI=1S/C22H21BrClNO3/c1
    -12-18(20(21(26)27)28-22(
    2,3)4)19(13-5-8-15(24)9-6
    -13)16-11-14(23)7-10-17(1
    6)25-12/h5-11,20H,1-4H3,(
    H,26,27)/t20-/m0/s1;
    UXIVWMINNPGARX-FQEVSTJZSA-N    		 Cc1c(c(c2cc(ccc2n1)Br)c3ccc(cc3)Cl)C(C(=
    O)O)OC(C)(C)C; Cc1c(c(c2cc(ccc2n1)Br)c3c
    cc(cc3)Cl)[C@@H](C(=O)O)OC(C)(C)C; O=C(O
    )C(OC(C)(C)C)c1c(c2cc(Br)ccc2nc1C)c3ccc(
    Cl)cc3; Cc1nc2ccc(Br)cc2c(c3ccc(Cl)cc3)c
    1[C@H](OC(C)(C)C)C(O)=O; Cc1nc2ccc(Br)cc
    2c(c3ccc(Cl)cc3)c1[CH](OC(C)(C)C)C(O)=O    		 (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](tert-butoxy)ethanoic acid
    28075
    LF3    		 1 C16 H14 Cl N3 O3 InChI=1S/C16H14ClN3O3/c1-
    10-4-5-18-7-12(10)19-15(2
    1)8-20-13-6-11(17)2-3-14(
    13)23-9-16(20)22/h2-7H,8-
    9H2,1H3,(H,19,21);
    SHDRXRMTUQTXFE-UHFFFAOYSA-N    		 Cc1ccncc1NC(=O)CN2c3cc(ccc3OCC2=O)Cl; Cc
    1ccncc1NC(=O)CN2C(=O)COc3ccc(Cl)cc23; Cc
    1ccncc1NC(=O)CN1c2cc(Cl)ccc2OCC1=O    		 2-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(4-methylpyridin-3-yl)acetamide
    28076
    LF4    		 1 C14 H16 F N3 O InChI=1S/C14H16FN3O/c1-9(
    2)12-7-13(18-17-12)14(19)
    16-8-10-3-5-11(15)6-4-10/
    h3-7,9H,8H2,1-2H3,(H,16,1
    9)(H,17,18);
    JIIFDIPYTRJFHZ-UHFFFAOYSA-N    		 n1c(cc(n1)C(C)C)C(NCc2ccc(cc2)F)=O; CC(C
    )c1cc([nH]n1)C(=O)NCc2ccc(F)cc2; CC(C)c1
    cc([nH]n1)C(=O)NCc2ccc(cc2)F    		 N-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
    28077
    LF5    		 5 C12 H13 Cl N2 O S InChI=1S/C12H13ClN2OS/c1-
    6(2)16-9-4-3-8(13)7-5-10(
    12(14)15)17-11(7)9/h3-6H,
    1-2H3,(H3,14,15);
    RFZOPKHHJPMIJW-UHFFFAOYSA-N    		 [H]/N=C(/c1cc2c(ccc(c2s1)OC(C)C)Cl)\N; C
    C(C)Oc1ccc(c2c1sc(c2)C(=N)N)Cl; CC(C)Oc1
    ccc(Cl)c2cc(sc12)C(N)=N    		 4-chloranyl-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide
    28078
    LF6
    ZINC000195531027    		 3 C9 H15 N3 O S InChI=1S/C9H15N3OS/c1-6-1
    0-9(14-12-6)11-8-4-2-3-7(
    8)5-13/h7-8,13H,2-5H2,1H3
    ,(H,10,11,12)/t7-,8+/m0/s
    1;
    QUKZXHGECCPEIZ-JGVFFNPUSA-N    		 CC1=NC(SN1)=N[C@@H]2CCC[C@H]2CO; CC1=N/C
    (=N/[C@@H]2CCC[C@H]2CO)/SN1; CC1=NC(SN1)
    =N[CH]2CCC[CH]2CO; CC1=NC(=NC2CCCC2CO)SN
    1; CC1=N\C(=N\C2CCCC2CO)SN1    		 {(1R,2R)-2-[(Z)-(3-methyl-1,2,4-thiadiazol-5(2H)-ylidene)amino]cyclopentyl}methanol
    28079
    LF7    		 4 C17 H27 N3 O2 InChI=1S/C17H27N3O2/c18-9
    -14-2-1-3-20(14)15(21)10-
    19-16-5-12-4-13(6-16)8-17
    (22,7-12)11-16/h9,12-14,1
    8-19,22H,1-8,10-11H2/b18-
    9+/t12-,13+,14-,16+,17-/m
    0/s1;
    LUWVSODOPBYGON-FEZPVXCISA-N    		 [H]/N=C/[C@@H]1CCCN1C(=O)CNC23C[C@H]4C[C
    @@H](C2)CC(C4)(C3)O; OC12C[C@H]3C[C@@H](
    C1)CC(C3)(C2)NCC(=O)N4CCC[C@H]4C=N; C1CC
    (N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C=N
    ; OC12C[CH]3C[CH](C1)CC(C3)(C2)NCC(=O)N4
    CCC[CH]4C=N; O=C(N1C(CCC1)\C=N)CNC24CC3C
    C(C2)CC(C3)(O)C4    		 2-{[(1r,3s,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]amino}-1-{(2S)-2-[(E)-iminomethyl]pyrrolidin-1-yl}ethan-1-o ne;
    Vildagliptin, bound form
    28080
    LF8
    CHEMBL3287924
    ZINC000098209107    		 1 C27 H30 Cl N O3 InChI=1S/C27H30ClNO3/c1-1
    5-8-9-20(14-16(15)2)24-17
    (3)22(19-10-12-21(28)13-1
    1-19)23(18(4)29-24)25(26(
    30)31)32-27(5,6)7/h8-14,2
    5H,1-7H3,(H,30,31)/t25-/m
    0/s1;
    DQQCEFPUGHRAEE-VWLOTQADSA-N    		 Cc1ccc(cc1C)c2c(c(c(c(n2)C)C(C(=O)O)OC(C
    )(C)C)c3ccc(cc3)Cl)C; O=C(O)C(OC(C)(C)C)
    c1c(c(c(nc1C)c2ccc(c(c2)C)C)C)c3ccc(Cl)c
    c3; Cc1ccc(cc1C)c2nc(C)c([C@H](OC(C)(C)C
    )C(O)=O)c(c2C)c3ccc(Cl)cc3; Cc1ccc(cc1C)
    c2nc(C)c([CH](OC(C)(C)C)C(O)=O)c(c2C)c3c
    cc(Cl)cc3; Cc1ccc(cc1C)c2c(c(c(c(n2)C)[C
    @@H](C(=O)O)OC(C)(C)C)c3ccc(cc3)Cl)C    		 (2S)-tert-butoxy[4-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-2,5-dimethylpyridin-3-yl]ethanoic acid
    28081
    LF9
    ZINC000098209108    		 2 C26 H26 Cl N3 O3 InChI=1S/C26H26ClN3O3/c1-
    14-20(16-9-7-6-8-10-16)21
    (23(25(31)32)33-26(3,4)5)
    15(2)28-22(14)24-29-18-12
    -11-17(27)13-19(18)30-24/
    h6-13,23H,1-5H3,(H,29,30)
    (H,31,32)/t23-/m0/s1;
    CTTJHLOYHQRQKO-QHCPKHFHSA-N    		 Cc1nc(c(C)c(c2ccccc2)c1[CH](OC(C)(C)C)C(
    O)=O)c3[nH]c4ccc(Cl)cc4n3; O=C(O)C(OC(C)
    (C)C)c2c(c1ccccc1)c(c(nc2C)c4nc3cc(Cl)cc
    c3n4)C; Cc1c(c(c(nc1c2[nH]c3ccc(cc3n2)Cl
    )C)C(C(=O)O)OC(C)(C)C)c4ccccc4; Cc1c(c(c
    (nc1c2[nH]c3ccc(cc3n2)Cl)C)[C@@H](C(=O)O
    )OC(C)(C)C)c4ccccc4; Cc1nc(c(C)c(c2ccccc
    2)c1[C@H](OC(C)(C)C)C(O)=O)c3[nH]c4ccc(C
    l)cc4n3    		 (2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid
    28082
    LFA
    ZINC000015638542    		 0 C20 H42 InChI=1S/C20H42/c1-3-5-7-
    9-11-13-15-17-19-20-18-16
    -14-12-10-8-6-4-2/h3-20H2
    ,1-2H3;
    CBFCDTFDPHXCNY-UHFFFAOYSA-N    		 C(CCCCCCCCCCCCCCCCC)CC; CCCCCCCCCCCCCCCC
    CCCC    		 EICOSANE;
    LIPID FRAGMENT
    28083
    LFB    		 1 C10 H10 N2 O S InChI=1S/C10H10N2OS/c1-13
    -7-4-2-3-6-5-8(10(11)12)1
    4-9(6)7/h2-5H,1H3,(H3,11,
    12);
    ZWUNRCDOCDRURS-UHFFFAOYSA-N    		 COc1cccc2c1sc(c2)C(=N)N; COc1cccc2cc(sc1
    2)C(N)=N; [H]/N=C(\c1cc2cccc(c2s1)OC)/N    		 7-methoxy-1-benzothiophene-2-carboximidamide
    28084
    LFC
    ZINC000000901090    		 3 C6 H12 O6 InChI=1S/C6H12O6/c1-2(7)3
    (8)4(9)5(10)6(11)12/h2-5,
    7-10H,1H3,(H,11,12)/t2-,3
    +,4+,5-/m0/s1;
    NBFWIISVIFCMDK-RSJOWCBRSA-N    		 C[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O; CC(
    C(C(C(C(=O)O)O)O)O)O; C[C@H](O)[C@@H](O)
    [C@@H](O)[C@H](O)C(O)=O; C[C@@H]([C@H]([
    C@H]([C@@H](C(=O)O)O)O)O)O; O=C(O)C(O)C(
    O)C(O)C(O)C    		 6-deoxy-L-galactonic acid
    28085
    LFD
    CHEMBL3318325
    ZINC000098209109    		 2 C28 H25 Cl4 N5 O2 InChI=1S/C28H25Cl4N5O2/c2
    9-19-1-7-23(25(31)15-19)2
    7(17-35-10-9-33-18-35)39-
    28(38)34-20-2-4-21(5-3-20
    )36-11-13-37(14-12-36)22-
    6-8-24(30)26(32)16-22/h1-
    10,15-16,18,27H,11-14,17H
    2,(H,34,38)/t27-/m0/s1;
    RKYWJGOKHMLHHS-MHZLTWQESA-N    		 c1cc(ccc1NC(=O)OC(Cn2ccnc2)c3ccc(cc3Cl)C
    l)N4CCN(CC4)c5ccc(c(c5)Cl)Cl; Clc1ccc([C
    @H](Cn2ccnc2)OC(=O)Nc3ccc(cc3)N4CCN(CC4)
    c5ccc(Cl)c(Cl)c5)c(Cl)c1; Clc1ccc(cc1Cl)
    N5CCN(c2ccc(cc2)NC(=O)OC(c3ccc(Cl)cc3Cl)
    Cn4ccnc4)CC5; c1cc(ccc1NC(=O)O[C@@H](Cn2
    ccnc2)c3ccc(cc3Cl)Cl)N4CCN(CC4)c5ccc(c(c
    5)Cl)Cl; Clc1ccc([CH](Cn2ccnc2)OC(=O)Nc3
    ccc(cc3)N4CCN(CC4)c5ccc(Cl)c(Cl)c5)c(Cl)
    c1    		 (1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl {4-[4-(3,4-dichlorophenyl)piperazin-1-yl]phenyl}carbamate
    28086
    LFE    		 4 C54 H70 Cl N9 O11 S2 InChI=1S/C54H70ClN9O11S2/
    c1-31-33(3)77-53-46(31)47
    (35-10-12-38(55)13-11-35)
    59-41(50-62-61-34(4)64(50
    )53)24-44(66)58-39-27-72-
    17-14-70-16-19-74-29-45(6
    7)60-49(54(5,6)7)52(69)63
    -26-40(65)23-42(63)51(68)
    56-25-37-9-8-36(48-32(2)5
    7-30-76-48)22-43(37)75-21
    -20-71-15-18-73-28-39/h8-
    13,22,30,39-42,47,49,59,6
    5H,14-21,23-29H2,1-7H3,(H
    ,56,68)(H,58,66)(H,60,67)
    /t39-,40+,41-,42-,47-,49+
    /m0/s1;
    VFKKFUVFBVEDJY-NXSSZGKESA-N    		 Cc1c(sc-2c1C(NC(c3n2c(nn3)C)CC(=O)NC4COC
    COCCOCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(
    cc6OCCOCCOC4)c7c(ncs7)C)O)C(C)(C)C)c8ccc
    (cc8)Cl)C; Cc1c(sc-2c1[C@@H](N[C@H](c3n2
    c(nn3)C)CC(=O)N[C@H]4COCCOCCOCC(=O)N[C@H
    ](C(=O)N5C[C@@H](C[C@H]5C(=O)NCc6ccc(cc6
    OCCOCCOC4)c7c(ncs7)C)O)C(C)(C)C)c8ccc(cc
    8)Cl)C; Cc1sc2n3c(C)nnc3[CH](CC(=O)N[CH]
    4COCCOCCOCC(=O)N[CH](C(=O)N5C[CH](O)C[CH
    ]5C(=O)NCc6ccc(cc6OCCOCCOC4)c7scnc7C)C(C
    )(C)C)N[CH](c8ccc(Cl)cc8)c2c1C; Cc1sc2n3
    c(C)nnc3[C@H](CC(=O)N[C@H]4COCCOCCOCC(=O
    )N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6
    ccc(cc6OCCOCCOC4)c7scnc7C)C(C)(C)C)N[C@@
    H](c8ccc(Cl)cc8)c2c1C    		 ~{N}-[(5~{S},7~{R},11~{S},23~{S})-11-~{tert}-butyl-34-(4-methyl-1,3-thiazol-5-yl)-7-oxidanyl-4,10,13-tris(oxidanylidene)-15,18,21,25,28,31-hexaoxa-3,9,12-triazatricyclo[30.4.0.0^{5,9}]hexatriaconta-1(32),33,35-trien-23-yl]-2-[(7~{S},9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanamide
    28087
    LFF
    CHEMBL4460840
    ZINC000014976267    		 2 C26 H35 N2 O6 P InChI=1S/C26H35N2O6P/c1-1
    8(2)14-23(27-19(3)29)25(3
    0)28-24(16-21-12-8-5-9-13
    -21)35(33,34)17-22(26(31)
    32)15-20-10-6-4-7-11-20/h
    4-13,18,22-24H,14-17H2,1-
    3H3,(H,27,29)(H,28,30)(H,
    31,32)(H,33,34)/t22-,23+,
    24-/m1/s1;
    GRMCSCYPDCPNRA-TZRRMPRUSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)P(=O
    )(C[C@@H](Cc2ccccc2)C(=O)O)O)NC(=O)C; CC
    (C)C[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)[P
    ](O)(=O)C[CH](Cc2ccccc2)C(O)=O; CC(C)CC(
    C(=O)NC(Cc1ccccc1)P(=O)(CC(Cc2ccccc2)C(=
    O)O)O)NC(=O)C; CC(C)C[C@H](NC(C)=O)C(=O)
    N[C@@H](Cc1ccccc1)[P](O)(=O)C[C@@H](Cc2c
    cccc2)C(O)=O; O=C(O)C(Cc1ccccc1)CP(=O)(O
    )C(NC(=O)C(NC(=O)C)CC(C)C)Cc2ccccc2    		 (2S)-3-[(R)-{(1R)-1-[(N-acetyl-L-leucyl)amino]-2-phenylethyl}(hydroxy)phosphoryl]-2-benzylpropanoic acid;
    ACETYL-LEU-PHE-Y(PO2CH2)-PHE-OH
    28088
    LFG    		 2 C12 H19 N3 O InChI=1S/C12H19N3O/c1-2-4
    -6-10(5-3-1)13-12-15-14-1
    1(16-12)9-7-8-9/h9-10H,1-
    8H2,(H,13,15);
    JVKMRHJNTQEBIV-UHFFFAOYSA-N    		 C1CCCC(CC1)Nc2nnc(o2)C3CC3; C1CCCC(CC1)N
    c2oc(nn2)C3CC3; n2nc(NC1CCCCCC1)oc2C3CC3    		 N-cycloheptyl-5-cyclopropyl-1,3,4-oxadiazol-2-amine
    28089
    LFH    		 2 C7 H5 Fe2 N3 O3 S3 InChI=1S/C2H6NS2.2CN.3CO.
    2Fe.H2S/c4-1-3-2-5;5*1-2;
    ;;/h3-4H,1-2H2;;;;;;;;1H2
    /q;;;;2*+1;;+1;/p-2;
    VVXMKEXCTCBOII-UHFFFAOYSA-L    		 S.O=C1[Fe](C#N)(C#[O+])[S-]2CNCS[Fe]12(C
    #N)C#[O+]; C1NC[S]2[Fe]3([S-]1[Fe]2(C3=O
    )(C#N)(C#[O+])[S])(C#N)C#[O+]    		 dicarbonyl[bis(cyanide-kappaC)]-mu-(iminodimethanethiolatato-1kappaS:2kappaS)-mu-(oxomethylidene)diiron(2+) sulphide
    28090
    LFI    		 1 C12 H18 Br3 N3 O3 InChI=1S/C12H18Br3N3O3/c1
    3-4-1-10(19)16-7-17(11(20
    )2-5-14)9-18(8-16)12(21)3
    -6-15/h1-9H2;
    UYNTZRFVDTZUQI-UHFFFAOYSA-N    		 C1N(CN(CN1C(=O)CCBr)C(=O)CCBr)C(=O)CCBr;
    BrCCC(=O)N1CN(CN(C1)C(=O)CCBr)C(=O)CCBr    		 1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one;
    Chemical crosslinker
    28091
    LFJ    		 1 C15 H16 N2 O4 InChI=1S/C15H16N2O4/c1-11
    (18)16-5-2-6-17(8-7-16)15
    (19)12-3-4-13-14(9-12)21-
    10-20-13/h2-5,9H,6-8,10H2
    ,1H3;
    BVVWUNAJSHTQLD-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC=C1)C(=O)c2ccc3c(c2)OCO3;
    CC(=O)N1CCN(CC=C1)C(=O)c2ccc3OCOc3c2; N1
    (CCN(C=CC1)C(C)=O)C(=O)c2cc3c(cc2)OCO3    		 1-[4-(2H-1,3-benzodioxole-5-carbonyl)-2,3,4,5-tetrahydro-1H-1,4-diazepin-1-yl]ethan-1-one
    28092
    LFK    		 2 C14 H10 O5 InChI=1S/C14H10O5/c15-11-
    5-1-4-10(7-11)14(18)19-12
    -6-2-3-9(8-12)13(16)17/h1
    -8,15H,(H,16,17);
    IZVHEBMVWHVUFW-UHFFFAOYSA-N    		 c1cc(cc(c1)O)C(=O)Oc2cccc(c2)C(=O)O; OC(
    =O)c1cccc(OC(=O)c2cccc(O)c2)c1    		 3-(3-hydroxyphenyl)carbonyloxybenzoic acid
    28093
    LFL
    CHEMBL3039507
    DB12713
    ZINC000095641922    		 1 C21 H25 Cl O5 S InChI=1S/C21H25ClO5S/c1-3
    -26-15-7-4-12(5-8-15)10-1
    4-11-13(6-9-16(14)22)20-1
    8(24)17(23)19(25)21(27-20
    )28-2/h4-9,11,17-21,23-25
    H,3,10H2,1-2H3/t17-,18-,1
    9+,20+,21-/m1/s1;
    QKDRXGFQVGOQKS-CRSSMBPESA-N    		 CCOc1ccc(cc1)Cc2cc(ccc2Cl)[C@H]3[C@@H]([
    C@H]([C@@H]([C@H](O3)SC)O)O)O; CCOc1ccc(
    Cc2cc(ccc2Cl)[C@@H]3O[C@H](SC)[C@@H](O)[
    C@H](O)[C@H]3O)cc1; CCOc1ccc(cc1)Cc2cc(c
    cc2Cl)C3C(C(C(C(O3)SC)O)O)O; CCOc1ccc(Cc
    2cc(ccc2Cl)[CH]3O[CH](SC)[CH](O)[CH](O)[
    CH]3O)cc1    		 (2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyl-oxane-3,4,5-triol;
    Sotagliflozin
    28094
    LFM
    CHEMBL4961169    		 1 C14 H14 F N3 O2 InChI=1S/C14H14FN3O2/c15-
    11-4-2-10(3-5-11)8-16-13(
    19)12-9-17-18-6-1-7-20-14
    (12)18/h2-5,9H,1,6-8H2,(H
    ,16,19);
    GWOXVNOLEPNQGX-UHFFFAOYSA-N    		 c1cc(ccc1CNC(=O)c2cnn3c2OCCC3)F; N(Cc1cc
    c(F)cc1)C(=O)c2cnn3c2OCCC3; Fc1ccc(CNC(=
    O)c2cnn3CCCOc23)cc1    		 N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
    28095
    LFN
    CHEMBL1233985
    DB04726
    ZINC000000391159    		 1 C13 H12 N4 O2 InChI=1S/C13H12N4O2/c1-6-
    4-8-9(5-7(6)2)17(3)11-10(
    14-8)12(18)16-13(19)15-11
    /h4-5H,1-3H3,(H,16,18,19);
    KPDQZGKJTJRBGU-UHFFFAOYSA-N    		 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C; C
    N1c2cc(C)c(C)cc2N=C3C(=O)NC(=O)N=C13; O=
    C2N=C1N(c3cc(c(cc3N=C1C(=O)N2)C)C)C    		 LUMIFLAVIN;
    7,8,10-TRIMETHYLBENZO[G]PTERIDINE-2,4(3H,10H)-DIONE
    28096
    LFO
    ZINC000004054174    		 7 C11 H12 N2 O InChI=1S/C11H12N2O/c1-12-
    11(14)9-7-13(2)10-6-4-3-5
    -8(9)10/h3-7H,1-2H3,(H,12
    ,14);
    OHXYWSIWHXTWCT-UHFFFAOYSA-N    		 CNC(=O)c1cn(c2c1cccc2)C; CNC(=O)c1cn(C)c
    2ccccc12; CNC(=O)c1cn(C)c2ccccc21    		 N,1-dimethyl-1H-indole-3-carboxamide
    28097
    LFP    		 1 C12 H11 Cl F N3 O InChI=1S/C12H11ClFN3O/c1-
    17-11(13)10(7-16-17)12(18
    )15-6-8-2-4-9(14)5-3-8/h2
    -5,7H,6H2,1H3,(H,15,18);
    HYVAEYATDXVPMU-UHFFFAOYSA-N    		 Cn1c(c(cn1)C(=O)NCc2ccc(cc2)F)Cl; Cn1ncc
    (C(=O)NCc2ccc(F)cc2)c1Cl; n2(c(c(C(NCc1c
    cc(cc1)F)=O)cn2)Cl)C    		 5-chloro-N-[(4-fluorophenyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide
    28098
    LFQ    		 2 C12 H12 N2 S InChI=1S/C12H12N2S/c1-8-1
    0(7-11(15-8)12(13)14)9-5-
    3-2-4-6-9/h2-7H,1H3,(H3,1
    3,14);
    HUQORXRDKCJHHJ-UHFFFAOYSA-N    		 Cc1sc(cc1c2ccccc2)C(N)=N; [H]/N=C(/c1cc(
    c(s1)C)c2ccccc2)\N; Cc1c(cc(s1)C(=N)N)c2
    ccccc2    		 5-methyl-4-phenyl-thiophene-2-carboximidamide
    28099
    LFR
    DB04173    		 3 C6 H12 O6 InChI=1S/C6H12O6/c7-1-3-4
    (9)5(10)6(11,2-8)12-3/h3-
    5,7-11H,1-2H2/t3-,4-,5+,6
    -/m0/s1;
    RFSUNEUAIZKAJO-AZGQCCRYSA-N    		 OC1C(O)C(OC1(O)CO)CO; OC[CH]1O[C](O)(CO)
    [CH](O)[CH]1O; C(C1C(C(C(O1)(CO)O)O)O)O;
    OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O;
    C([C@H]1[C@@H]([C@H]([C@@](O1)(CO)O)O)O)
    O    		 beta-L-fructofuranose;
    beta-L-fructose;
    L-fructose;
    fructose;
    BETA-L-FRUCTO-FURANOSE
    28100
    LFS
    CHEMBL3318310
    ZINC000073387306    		 1 C21 H22 F N3 O2 InChI=1S/C21H22FN3O2/c1-1
    5(2)16-5-9-19(10-6-16)24-
    21(26)27-20(13-25-12-11-2
    3-14-25)17-3-7-18(22)8-4-
    17/h3-12,14-15,20H,13H2,1
    -2H3,(H,24,26)/t20-/m1/s1;
    OMXCIRVMHPGVCD-HXUWFJFHSA-N    		 CC(C)c1ccc(NC(=O)O[CH](Cn2ccnc2)c3ccc(F)
    cc3)cc1; CC(C)c1ccc(NC(=O)O[C@H](Cn2ccnc
    2)c3ccc(F)cc3)cc1; CC(C)c1ccc(cc1)NC(=O)
    O[C@H](Cn2ccnc2)c3ccc(cc3)F; CC(C)c1ccc(
    cc1)NC(=O)OC(Cn2ccnc2)c3ccc(cc3)F; Fc1cc
    c(cc1)C(OC(=O)Nc2ccc(cc2)C(C)C)Cn3ccnc3    		 (1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 4-isopropylphenylcarbamate
    28101
    LFT
    CHEMBL2385091
    ZINC000073199308    		 1 C21 H22 Cl N3 O2 InChI=1S/C21H22ClN3O2/c1-
    15(2)16-5-9-19(10-6-16)24
    -21(26)27-20(13-25-12-11-
    23-14-25)17-3-7-18(22)8-4
    -17/h3-12,14-15,20H,13H2,
    1-2H3,(H,24,26)/t20-/m1/s
    1;
    JBMGTRUHKILUNG-HXUWFJFHSA-N    		 CC(C)c1ccc(cc1)NC(=O)O[C@H](Cn2ccnc2)c3c
    cc(cc3)Cl; CC(C)c1ccc(NC(=O)O[CH](Cn2ccn
    c2)c3ccc(Cl)cc3)cc1; CC(C)c1ccc(cc1)NC(=
    O)OC(Cn2ccnc2)c3ccc(cc3)Cl; CC(C)c1ccc(N
    C(=O)O[C@H](Cn2ccnc2)c3ccc(Cl)cc3)cc1; C
    lc1ccc(cc1)C(OC(=O)Nc2ccc(cc2)C(C)C)Cn3c
    cnc3    		 (1S)-1-(4-chlorophenyl)-2-(1H-imidazol-1-yl)ethyl [4-(propan-2-yl)phenyl]carbamate
    28102
    LFU
    ZINC000013511460    		 1 C5 H12 N2 O InChI=1S/C5H12N2O/c1-5(8)
    7-4-2-3-6/h2-4,6H2,1H3,(H
    ,7,8);
    YFZBPSXRYCOKCW-UHFFFAOYSA-N    		 CC(=O)NCCCN ~{N}-(3-azanylpropyl)ethanamide
    28103
    LFV
    CHEMBL4128885    		 2 C28 H19 Cl2 F4 N5 O3 InChI=1S/C28H19Cl2F4N5O3/
    c29-18-5-7-20(22(30)11-18
    )24(13-39-10-9-35-15-39)3
    6-25(40)16-1-3-17(4-2-16)
    26-37-38-27(42-26)21-8-6-
    19(12-23(21)31)41-14-28(3
    2,33)34/h1-12,15,24H,13-1
    4H2,(H,36,40)/t24-/m0/s1;
    PFDAIZREODDAGQ-DEOSSOPVSA-N    		 Fc1cc(OCC(F)(F)F)ccc1c2oc(nn2)c3ccc(cc3)
    C(=O)N[C@@H](Cn4ccnc4)c5ccc(Cl)cc5Cl; c1
    cc(ccc1c2nnc(o2)c3ccc(cc3F)OCC(F)(F)F)C(
    =O)NC(Cn4ccnc4)c5ccc(cc5Cl)Cl; c5(ccc(c1
    oc(nn1)c4ccc(C(=O)NC(c2ccc(Cl)cc2Cl)Cn3c
    cnc3)cc4)c(c5)F)OCC(F)(F)F; Fc1cc(OCC(F)
    (F)F)ccc1c2oc(nn2)c3ccc(cc3)C(=O)N[CH](C
    n4ccnc4)c5ccc(Cl)cc5Cl; c1cc(ccc1c2nnc(o
    2)c3ccc(cc3F)OCC(F)(F)F)C(=O)N[C@@H](Cn4
    ccnc4)c5ccc(cc5Cl)Cl    		 N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazol-2-yl}benzamide
    28104
    LFW    		 13 C17 H11 I O4 InChI=1S/C17H11IO4/c1-10-
    5-6-15-11(7-10)8-14(17(20
    )22-15)16(19)21-13-4-2-3-
    12(18)9-13/h2-9H,1H3;
    OUKFXYLCMXELAC-UHFFFAOYSA-N    		 Cc1ccc2c(c1)C=C(C(=O)O2)C(=O)Oc3cccc(c3)
    I; Cc1ccc2OC(=O)C(=Cc2c1)C(=O)Oc3cccc(I)
    c3    		 (3-iodanylphenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate
    28105
    LFX
    CHEMBL33
    DB01137
    ZINC000000538273    		 3 C18 H20 F N3 O4 InChI=1S/C18H20FN3O4/c1-1
    0-9-26-17-14-11(16(23)12(
    18(24)25)8-22(10)14)7-13(
    19)15(17)21-5-3-20(2)4-6-
    21/h7-8,10H,3-6,9H2,1-2H3
    ,(H,24,25)/t10-/m0/s1;
    GSDSWSVVBLHKDQ-JTQLQIEISA-N    		 C[CH]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=C
    N1c24)C(O)=O; C[C@H]1COc2c(N3CCN(C)CC3)c
    (F)cc4C(=O)C(=CN1c24)C(O)=O; CC1COc2c3c(
    cc(c2N4CCN(CC4)C)F)C(=O)C(=CN31)C(=O)O;
    O=C(O)C=1C(=O)c4c2N(C=1)C(COc2c(N3CCN(C)
    CC3)c(F)c4)C; C[C@H]1COc2c3c(cc(c2N4CCN(
    CC4)C)F)C(=O)C(=CN31)C(=O)O    		 (3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid;
    Levofloxacin
    28106
    LFY
    CHEMBL5027263    		 1 C13 H14 F N3 O InChI=1S/C13H14FN3O/c1-2-
    17-8-12(16-9-17)13(18)15-
    7-10-3-5-11(14)6-4-10/h3-
    6,8-9H,2,7H2,1H3,(H,15,18
    );
    IQYMOCPZCUBALG-UHFFFAOYSA-N    		 CCn1cc(nc1)C(=O)NCc2ccc(cc2)F; n2(cnc(C(
    NCc1ccc(F)cc1)=O)c2)CC; CCn1cnc(c1)C(=O)
    NCc2ccc(F)cc2    		 1-ethyl-N-[(4-fluorophenyl)methyl]-1H-imidazole-4-carboxamide
    28107
    LFZ
    CHEMBL4451817    		 1 C16 H10 F6 O2 InChI=1S/C16H10F6O2/c17-1
    5(18,19)12-6-11(7-13(8-12
    )16(20,21)22)10-3-1-9(2-4
    -10)5-14(23)24/h1-4,6-8H,
    5H2,(H,23,24);
    QXUJSELRLOECDC-UHFFFAOYSA-N    		 OC(=O)Cc1ccc(cc1)c2cc(cc(c2)C(F)(F)F)C(F
    )(F)F; c1cc(ccc1CC(=O)O)c2cc(cc(c2)C(F)(
    F)F)C(F)(F)F    		 2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethanoic acid
    28108
    LG    		 0 C10 H14 N5 O8 P InChI=1/C10H14N5O8P/c11-1
    0-13-7-4(8(18)14-10)12-2-
    15(7)9-6(17)5(16)3(23-9)1
    -22-24(19,20)21/h2-3,5-6,
    9,16-17H,1H2,(H2,19,20,21
    )(H3,11,13,14,18)/t3-,5-,
    6-,9-/m0/s1/f/h14,19-20H,
    11H2;
    RQFCJASXJCIDSX-XJTIDQAEDL    		 c1nc2c(n1[C@@H]3[C@H]([C@H]([C@@H](O3)CO
    P(=O)(O)O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2
    C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)
    [CH]3O; NC1=Nc2n(cnc2C(=O)N1)[C@H]3O[C@@
    H](CO[P](O)(O)=O)[C@H](O)[C@@H]3O; O=C1c
    2ncn(c2N=C(N)N1)C3OC(C(O)C3O)COP(=O)(O)O
    ; c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=
    C(NC2=O)N    		 L-GUANOSINE-5'-MONOPHOSPHATE
    28109
    LG0
    CHEMBL461091
    ZINC000024980026    		 1 C28 H29 F3 N4 O2 InChI=1S/C28H29F3N4O2/c1-
    37-22-10-8-21(9-11-22)35-
    24-23(25(32-35)28(29,30)3
    1)12-17-34(26(24)36)20-6-
    4-19(5-7-20)27(13-14-27)1
    8-33-15-2-3-16-33/h4-11H,
    2-3,12-18H2,1H3;
    VNHRSGCBTKUBAX-UHFFFAOYSA-N    		 COc1ccc(cc1)n2c3c(c(n2)C(F)(F)F)CCN(C3=O
    )c4ccc(cc4)C5(CC5)CN6CCCC6; COc1ccc(cc1)
    n2nc(c3CCN(C(=O)c23)c4ccc(cc4)C5(CC5)CN6
    CCCC6)C(F)(F)F; FC(F)(F)c6nn(c1ccc(OC)cc
    1)c5C(=O)N(c2ccc(cc2)C3(CC3)CN4CCCC4)CCc
    56    		 1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one
    28110
    LG1
    CHEMBL1181174
    ZINC000001551456    		 0 C22 H17 F2 N2 InChI=1S/C22H17F2N2/c1-12
    -8-16-15-10-13(23)4-6-18(
    15)26(3)22-17-11-14(24)5-
    7-19(17)25(2)20(9-12)21(1
    6)22/h4-11H,1-3H3/q+1;
    FJUYVGXXNUNWDT-UHFFFAOYSA-N    		 CN1c2ccc(F)cc2c3c4c1cc(C)cc4c5cc(F)ccc5[
    n+]3C; Cc1cc2c3cc(ccc3[n+](c-4c2c(c1)N(c
    5c4cc(cc5)F)C)C)F; Fc5cc4c2c1c(cc(cc1c3c
    ([n+]2C)ccc(F)c3)C)N(c4cc5)C    		 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM
    28111
    LG2
    CHEMBL288436
    DB01941
    ZINC000003873121    		 8 C24 H29 N O2 InChI=1S/C24H29NO2/c1-15-
    12-18-19(23(4,5)9-8-22(18
    ,2)3)13-17(15)24(10-11-24
    )20-7-6-16(14-25-20)21(26
    )27/h6-7,12-14H,8-11H2,1-
    5H3,(H,26,27);
    SLXTWXQUEZSSTJ-UHFFFAOYSA-N    		 Cc1cc2c(cc1C3(CC3)c4ccc(cn4)C(=O)O)C(CCC
    2(C)C)(C)C; Cc1cc2c(cc1C3(CC3)c4ccc(cn4)
    C(O)=O)C(C)(C)CCC2(C)C; O=C(O)c1cnc(cc1)
    C4(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC4    		 6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)CYCLOPROPYL]PYRIDINE-3-CARBOXYLIC ACID
    28112
    LG3
    CHEMBL1233987
    ZINC000001661391    		 13 C4 H6 N4 InChI=1S/C4H6N4/c5-3-1-2-
    7-4(6)8-3/h1-2H,(H4,5,6,7
    ,8);
    YAAWASYJIRZXSZ-UHFFFAOYSA-N    		 c1cnc(nc1N)N; n1c(N)ccnc1N; Nc1ccnc(N)n1 PYRIMIDINE-2,4-DIAMINE
    28113
    LG4
    CHEMBL61990
    ZINC000000164623    		 3 C6 H8 N2 InChI=1S/C6H8N2/c1-5-2-3-
    6(7)8-4-5/h2-4H,1H3,(H2,7
    ,8);
    CMBSSVKZOPZBKW-UHFFFAOYSA-N    		 Cc1ccc(N)nc1; Cc1ccc(nc1)N; n1cc(ccc1N)C 5-METHYLPYRIDIN-2-AMINE;
    2-AMINO-5-PICOLINE
    28114
    LG5
    ZINC000103548388    		 2 C6 H10 N2 InChI=1S/C6H10N2/c1-8-4-2
    -3-6(7)5-8/h2-3,5H,4,7H2,
    1H3;
    NJIDBKRVRJXCLL-UHFFFAOYSA-N    		 NC=1C=CCN(C=1)C; CN1CC=CC(=C1)N 1-METHYL-1,6-DIHYDROPYRIDIN-3-AMINE;
    1-METHYL-1-LAMBDA-5-PYRIDIN-3-YL-AMINE
    28115
    LG6
    DB01655
    ZINC000002047359    		 4 C6 H13 O10 P InChI=1S/C6H13O10P/c7-2(1
    -16-17(13,14)15)3(8)4(9)5
    (10)6(11)12/h2-5,7-10H,1H
    2,(H,11,12)(H2,13,14,15)/
    t2-,3+,4-,5-/m0/s1;
    BIRSGZKFKXLSJQ-QTBDOELSSA-N    		 C([C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)
    O)O)OP(=O)(O)O; O=P(O)(O)OCC(O)C(O)C(O)C
    (O)C(=O)O; C(C(C(C(C(C(=O)O)O)O)O)O)OP(=
    O)(O)O; O[C@@H](CO[P](O)(O)=O)[C@@H](O)[
    C@H](O)[C@H](O)C(O)=O; O[CH](CO[P](O)(O)
    =O)[CH](O)[CH](O)[CH](O)C(O)=O    		 L-GULURONIC ACID 6-PHOSPHATE
    28116
    LG7
    CHEMBL425646
    DB08087
    ZINC000014967191    		 1 C17 H13 N3 O3 InChI=1S/C17H13N3O3/c18-9
    -10-5-6-13(12-4-2-1-3-11(
    10)12)20-16(22)15-14(21)7
    -8-19(15)17(20)23/h1-6,14
    -15,21H,7-8H2/t14-,15+/m1
    /s1;
    NHBIWLQQJPSMNP-CABCVRRESA-N    		 O[C@@H]1CCN2[C@@H]1C(=O)N(C2=O)c3ccc(C#N
    )c4ccccc34; N#Cc1c4c(c(cc1)N2C(=O)C3N(C2
    =O)CCC3O)cccc4; c1ccc2c(c1)c(ccc2N3C(=O)
    [C@@H]4[C@@H](CCN4C3=O)O)C#N; O[CH]1CCN2
    [CH]1C(=O)N(C2=O)c3ccc(C#N)c4ccccc34; c1
    ccc2c(c1)c(ccc2N3C(=O)C4C(CCN4C3=O)O)C#N    		 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE
    28117
    LG8
    ZINC000103548401    		 2 C28 H28 N4 O2 InChI=1S/C28H27N4O2/c1-30
    (2)15-17-12-13-32-22-11-7
    -5-9-19(22)24(23(32)14-17
    )26-25(27(33)29-28(26)34)
    20-16-31(3)21-10-6-4-8-18
    (20)21/h4-11,16-17H,12-15
    H2,1-3H3/q+1/p+1/b25-20+,
    26-24+/t17-/m1/s1;
    OYDDKWPGAIBVKO-JQQWWDHGSA-O    		 C[N+]1=CC(=C2C(=C3c4ccccc4[N+]5=C3C[C@@H
    ](CC5)CN(C)C)C(=O)NC2=O)c6c1cccc6; O=C3C
    (=C1\C=[N+](c2ccccc12)C)C(\C(=O)N3)=C5\c
    4ccccc4[N+]6=C5CC(CN(C)C)CC6; C[N+]1=CC(
    =C2C(=C3c4ccccc4[N+]5=C3CC(CC5)CN(C)C)C(
    =O)NC2=O)c6c1cccc6; CN(C)C[CH]1CC[N+]2=C
    (C1)C(c3ccccc23)=C4C(=O)NC(=O)C4=C5C=[N+
    ](C)c6ccccc56; CN(C)C[C@@H]1CC[N+]2=C(C1
    )\C(c3ccccc23)=C/4C(=O)NC(=O)C/4=C5/C=[N
    +](C)c6ccccc56    		 3-(8-DIMETHYLAMINOMETHYL-6,7,8,9-TETRAHYDRO-PYRIDO[1,2-A]INDOL-10-YL)-4-(1-METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE
    28118
    LG9
    ZINC000058649776    		 4 C9 H17 N O5 InChI=1S/C9H17NO5/c11-2-4
    -6(13)1-10-5(3-12)8(14)9(
    15)7(4)10/h4-9,11-15H,1-3
    H2/t4-,5-,6+,7-,8-,9-/m1/
    s1;
    WQQQECZSNNTNJJ-FJYMVOSHSA-N    		 OC[CH]1[CH](O)CN2[CH](CO)[CH](O)[CH](O)[
    CH]12; C1C(C(C2N1C(C(C2O)O)CO)CO)O; C1[C
    @@H]([C@H]([C@H]2[N@@]1[C@@H]([C@H]([C@@
    H]2O)O)CO)CO)O; OC2C(C1N(C(C(O)C1O)CO)C2
    )CO; OC[C@@H]1[C@@H](O)CN2[C@H](CO)[C@@H
    ](O)[C@H](O)[C@@H]12    		 (1R,2R,3R,6R,7R,7AR)-3,7-BIS(HYDROXYMETHYL)HEXAHYDRO-1H-PYRROLIZINE-1,2,6-TRIOL;
    CASUARINE ANALOGUE
    28119
    LGA
    CHEMBL88580
    ZINC000000967472    		 14 C4 H5 N3 InChI=1S/C4H5N3/c5-4-6-2-
    1-3-7-4/h1-3H,(H2,5,6,7);
    LJXQPZWIHJMPQQ-UHFFFAOYSA-N    		 Nc1ncccn1; n1cccnc1N; c1cnc(nc1)N PYRIMIDIN-2-AMINE
    28120
    LGB
    CHEMBL484726
    DB08088
    ZINC000013982536    		 1 C15 H13 Cl F3 N3 O2 InChI=1S/C15H13ClF3N3O2/c
    1-7-9(3-2-8(6-20)11(7)16)
    21-14-22-5-4-10(23)12(22)
    13(24-14)15(17,18)19/h2-3
    ,10,12-13,23H,4-5H2,1H3/b
    21-14-/t10-,12-,13+/m0/s1;
    KALFKWQLCWAXJO-RNSKTZJQSA-N    		 Cc1c(ccc(c1Cl)C#N)N=C2N3CCC(C3C(O2)C(F)(
    F)F)O; Cc1c(Cl)c(ccc1N=C2O[CH]([CH]3[CH]
    (O)CCN23)C(F)(F)F)C#N; Cc1c(Cl)c(ccc1N=C
    2O[C@H]([C@@H]3[C@@H](O)CCN23)C(F)(F)F)C
    #N; N#Cc3ccc(/N=C1\OC(C(F)(F)F)C2N1CCC2O
    )c(c3Cl)C; Cc1c(ccc(c1Cl)C#N)/N=C\2/N3CC
    [C@@H]([C@H]3[C@@H](O2)C(F)(F)F)O    		 2-chloro-4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-3-met hylbenzonitrile;
    3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM
    28121
    LGC
    CHEMBL1200829
    DB04564
    ZINC000002539702    		 26 C6 H10 O6 InChI=1S/C6H10O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    5,7-10H,1H2/t2-,3-,4+,5-/
    m1/s1;
    PHOQVHQSTUBQQK-SQOUGZDYSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)
    O)O; OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@
    H]1O; OC[CH]1OC(=O)[CH](O)[CH](O)[CH]1O;
    O=C1OC(CO)C(O)C(O)C1O; C(C1C(C(C(C(=O)O
    1)O)O)O)O    		 D-glucono-1,5-lactone;
    (3S,4R,5R,6S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-ONE;
    GLUCONOLACTONE
    28122
    LGD
    CHEMBL436784
    DB08089
    ZINC000014968232    		 1 C14 H9 F9 N2 O InChI=1S/C14H9F9N2O/c15-1
    2(16,17)5-25(6-13(18,19)2
    0)7-1-2-10-8(3-7)9(14(21,
    22)23)4-11(26)24-10/h1-4H
    ,5-6H2,(H,24,26);
    ULBPQWIGZUGPHU-UHFFFAOYSA-N    		 c1cc2c(cc1N(CC(F)(F)F)CC(F)(F)F)C(=CC(=O
    )N2)C(F)(F)F; FC(F)(F)CN(CC(F)(F)F)c1ccc
    2NC(=O)C=C(c2c1)C(F)(F)F; FC(F)(F)CN(c2c
    cc1c(C(=CC(=O)N1)C(F)(F)F)c2)CC(F)(F)F    		 6-[BIS(2,2,2-TRIFLUOROETHYL)AMINO]-4-(TRIFLUOROMETHYL)QUINOLIN-2(1H)-ONE;
    1,2-DIHYDRO-6-N,N-BIS(2,2,2-TRIFLUOROETHYL)AMINO-4-TRIFLUOROMETHYL-2-QUINOLINONE
    28123
    LGE
    CHEMBL1910111
    ZINC000034804610    		 2 C18 H17 Cl2 N3 O3 InChI=1S/C18H17Cl2N3O3/c1
    -9-12(6-21)16(11-4-3-10(1
    9)5-14(11)20)13-7-23(8-15
    (24)26-2)18(25)17(13)22-9
    /h3-5H,6-8,21H2,1-2H3;
    ZPJLWUGRTVIDEI-UHFFFAOYSA-N    		 Cc1c(c(c2c(n1)C(=O)N(C2)CC(=O)OC)c3ccc(c
    c3Cl)Cl)CN; COC(=O)CN1Cc2c(nc(C)c(CN)c2c
    3ccc(Cl)cc3Cl)C1=O; Clc3ccc(c1c(c(nc2C(=
    O)N(Cc12)CC(=O)OC)C)CN)c(Cl)c3    		 methyl [3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]acetate
    28124
    LGF
    ZINC000016052434    		 1 C27 H24 F2 N6 O5 InChI=1S/C27H24F2N6O5/c1-
    40-25-19(9-18-20(11-30-23
    (18)32-25)22(37)27(39)33-
    5-4-16(36)13-33)26(38)34-
    6-7-35-15(12-34)10-31-24(
    35)17-3-2-14(28)8-21(17)2
    9/h2-3,8-11,16,36H,4-7,12
    -13H2,1H3,(H,30,32)/t16-/
    m1/s1;
    GRRHHDRNCLEFSY-MRXNPFEDSA-N    		 COc1c(cc2c(c[nH]c2n1)C(=O)C(=O)N3CC[C@H]
    (C3)O)C(=O)N4CCn5c(cnc5c6ccc(cc6F)F)C4;
    COc1nc2[nH]cc(C(=O)C(=O)N3CC[C@@H](O)C3)
    c2cc1C(=O)N4CCn5c(C4)cnc5c6ccc(F)cc6F; C
    Oc1c(cc2c(c[nH]c2n1)C(=O)C(=O)N3CCC(C3)O
    )C(=O)N4CCn5c(cnc5c6ccc(cc6F)F)C4; COc1n
    c2[nH]cc(C(=O)C(=O)N3CC[CH](O)C3)c2cc1C(
    =O)N4CCn5c(C4)cnc5c6ccc(F)cc6F    		 1-[5-[[3-[2,4-bis(fluoranyl)phenyl]-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazin-7-yl]carbonyl]-6-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]ethane-1,2-dione;
    3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM
    28125
    LGG
    ZINC000024903829    		 2 C34 H51 N7 O11 InChI=1S/C34H51N7O11/c1-1
    9(2)17-25(33(51)38-22(9-1
    3-27(35)43)10-15-29(45)46
    )40-32(50)24(11-14-28(36)
    44)39-34(52)26(18-21-7-5-
    4-6-8-21)41-31(49)23(37-2
    0(3)42)12-16-30(47)48/h4-
    8,19,22-26H,9-18H2,1-3H3,
    (H2,35,43)(H2,36,44)(H,37
    ,42)(H,38,51)(H,39,52)(H,
    40,50)(H,41,49)(H,45,46)(
    H,47,48)/t22-,23-,24-,25-
    ,26-/m0/s1;
    IDWPNCOZKNRFJZ-LROMGURASA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)N)CCC(=
    O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](Cc1
    ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)C; CC(
    C)C[CH](NC(=O)[CH](CCC(N)=O)NC(=O)[CH](C
    c1ccccc1)NC(=O)[CH](CCC(O)=O)NC(C)=O)C(=
    O)N[CH](CCC(N)=O)CCC(O)=O; CC(C)CC(C(=O)
    NC(CCC(=O)N)CCC(=O)O)NC(=O)C(CCC(=O)N)NC
    (=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C
    ; CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O
    )[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC
    (C)=O)C(=O)N[C@@H](CCC(N)=O)CCC(O)=O; O=
    C(N)CCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(
    NC(=O)C)CCC(=O)O)Cc1ccccc1)CCC(=O)N)CC(C
    )C)CCC(=O)O    		 N-ACETYL-L-ALPHA-GLUTAMYL-L-PHENYLALANYL-L-GLUTAMINYL-N-[(1S)-4-AMINO-1-(2-CARBOXYETHYL)-4-OXOBUTYL]-L-LEUCINAMIDE
    28126
    LGH
    ZINC000098209110    		 4 C22 H21 Cl N4 O5 InChI=1S/C22H21ClN4O5/c1-
    14-20(21(24-32-14)16-5-3-
    4-6-19(16)31-2)22(28)26-1
    1-9-25(10-12-26)18-8-7-15
    (27(29)30)13-17(18)23/h3-
    8,13H,9-12H2,1-2H3;
    OQYUKAFYGKRXTK-UHFFFAOYSA-N    		 Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4c
    cc(cc4Cl)[N+](=O)[O-]; [O-][N+](=O)c1ccc
    (c(Cl)c1)N4CCN(C(=O)c3c(onc3c2c(OC)cccc2
    )C)CC4; COc1ccccc1c2noc(C)c2C(=O)N3CCN(C
    C3)c4ccc(cc4Cl)[N+]([O-])=O    		 [4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
    28127
    LGJ
    CHEMBL591955
    ZINC000001551487    		 1 C26 H18 F4 N6 O4 S InChI=1S/C26H18F4N6O4S/c1
    -41(39,40)21-8-3-2-7-17(2
    1)14-9-10-19(18(27)12-14)
    31-24(37)20-13-22(26(28,2
    9)30)35-36(20)16-6-4-5-15
    (11-16)23-32-25(38)34-33-
    23/h2-13H,1H3,(H,31,37)(H
    2,32,33,34,38);
    YIHPFOJBRPDMES-UHFFFAOYSA-N    		 CS(=O)(=O)c1ccccc1c2ccc(c(c2)F)NC(=O)c3c
    c(nn3c4cccc(c4)C5=NNC(=O)N5)C(F)(F)F; C[
    S](=O)(=O)c1ccccc1c2ccc(NC(=O)c3cc(nn3c4
    cccc(c4)C5=NNC(=O)N5)C(F)(F)F)c(F)c2    		 N-(3-FLUORO-2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE
    28128
    LGK
    CHEMBL578474
    ZINC000001494451    		 1 C28 H21 F3 N6 O4 S InChI=1S/C28H21F3N6O4S/c1
    -42(40,41)22-8-3-2-7-20(2
    2)16-9-11-18(12-10-16)36-
    14-13-21-23(26(36)38)37(3
    5-24(21)28(29,30)31)19-6-
    4-5-17(15-19)25-32-27(39)
    34-33-25/h2-12,15H,13-14H
    2,1H3,(H2,32,33,34,39);
    LOIQROHBNJYIKB-UHFFFAOYSA-N    		 C[S](=O)(=O)c1ccccc1c2ccc(cc2)N3CCc4c(n(
    nc4C(F)(F)F)c5cccc(c5)C6=NNC(=O)N6)C3=O;
    CS(=O)(=O)c1ccccc1c2ccc(cc2)N3CCc4c(n(n
    c4C(F)(F)F)c5cccc(c5)C6=NNC(=O)N6)C3=O    		 6-(2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE
    28129
    LGL
    CHEMBL578098
    ZINC000001494449    		 1 C32 H28 F3 N7 O2 InChI=1S/C32H28F3N7O2/c33
    -32(34,35)28-26-14-17-41(
    23-12-10-20(11-13-23)25-9
    -2-1-6-22(25)19-40-15-3-4
    -16-40)30(43)27(26)42(39-
    28)24-8-5-7-21(18-24)29-3
    6-31(44)38-37-29/h1-2,5-1
    3,18H,3-4,14-17,19H2,(H2,
    36,37,38,44);
    QNPOXJFBWDKXGC-UHFFFAOYSA-N    		 c1ccc(c(c1)CN2CCCC2)c3ccc(cc3)N4CCc5c(n(
    nc5C(F)(F)F)c6cccc(c6)C7=NNC(=O)N7)C4=O;
    FC(F)(F)c1nn(c2cccc(c2)C3=NNC(=O)N3)c4C
    (=O)N(CCc14)c5ccc(cc5)c6ccccc6CN7CCCC7    		 1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-6-(2'-(PYRROLIDIN-1-YLMETHYL)BIPHENYL-4-YL)-3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE
    28130
    LGM
    CHEMBL578906
    ZINC000049710357    		 1 C32 H31 N7 O2 InChI=1S/C32H31N7O2/c1-21
    -27-15-18-38(25-13-11-22(
    12-14-25)28-10-3-2-7-24(2
    8)20-37-16-4-5-17-37)31(4
    0)29(27)39(36-21)26-9-6-8
    -23(19-26)30-33-32(41)35-
    34-30/h2-3,6-14,19H,4-5,1
    5-18,20H2,1H3,(H2,33,34,3
    5,41);
    DBOPERRYUICVTA-UHFFFAOYSA-N    		 Cc1c2c(n(n1)c3cccc(c3)C4=NNC(=O)N4)C(=O)
    N(CC2)c5ccc(cc5)c6ccccc6CN7CCCC7; Cc1nn(
    c2cccc(c2)C3=NNC(=O)N3)c4C(=O)N(CCc14)c5
    ccc(cc5)c6ccccc6CN7CCCC7    		 3-METHYL-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-6-(2'-(PYRROLIDIN-1-YLMETHYL)BIPHENYL-4-YL)-5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE
    28131
    LGN
    CHEMBL413472    		 4 C62 H117 N O18 InChI=1S/C62H117NO18/c1-3
    -5-7-9-11-13-15-17-18-19-
    20-21-22-23-24-25-26-28-3
    0-32-34-36-38-40-50(68)63
    -45(46(67)39-37-35-33-31-
    29-27-16-14-12-10-8-6-4-2
    )44-76-60-56(74)54(72)58(
    49(43-66)79-60)80-62-57(7
    5)59(52(70)48(42-65)78-62
    )81-61-55(73)53(71)51(69)
    47(41-64)77-61/h37,39,45-
    49,51-62,64-67,69-75H,3-3
    6,38,40-44H2,1-2H3,(H,63,
    68)/b39-37+/t45-,46+,47+,
    48+,49+,51-,52-,53-,54+,5
    5+,56+,57+,58+,59-,60+,61
    +,62-/m0/s1;
    JMENXJYBCQFIRK-KRJDXUSZSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO
    [C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C
    O)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O
    )[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O
    )[C@H](O)\C=C\CCCCCCCCCCCCC; O=C(NC(COC3
    OC(C(OC2OC(CO)C(O)C(OC1OC(CO)C(O)C(O)C1O
    )C2O)C(O)C3O)CO)C(O)/C=C/CCCCCCCCCCCCC)C
    CCCCCCCCCCCCCCCCCCCCCCCC; CCCCCCCCCCCCCC
    CCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[C
    H](O[CH]2O[CH](CO)[CH](O)[CH](O[CH]3O[CH
    ](CO)[CH](O)[CH](O)[CH]3O)[CH]2O)[CH](O)
    [CH]1O)[CH](O)C=CCCCCCCCCCCCCC; CCCCCCCC
    CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)
    CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O
    )O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O; CCCCCCC
    CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[
    C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C
    @@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[
    C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)
    O)[C@@H](/C=C/CCCCCCCCCCCCC)O    		 N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide;
    Isoglobotrihexosylceramide
    28132
    LGO    		 1 C22 H20 N6 O5 S2 InChI=1S/C22H20N6O5S2/c23
    -34(30,31)18-10-6-16(7-11
    -18)26-22(29)27-20-14-25-
    28(21(20)15-4-2-1-3-5-15)
    17-8-12-19(13-9-17)35(24,
    32)33/h1-14H,(H2,23,30,31
    )(H2,24,32,33)(H2,26,27,2
    9);
    ZOOBJKVJHXVCFM-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(NC(=O)Nc2cnn(c3ccc(cc3
    )[S](N)(=O)=O)c2c4ccccc4)cc1; c1ccc(cc1)
    c2c(cnn2c3ccc(cc3)S(=O)(=O)N)NC(=O)Nc4cc
    c(cc4)S(=O)(=O)N; NS(=O)(=O)c1ccc(cc1)NC
    (=O)Nc1cnn(c2ccc(cc2)S(N)(=O)=O)c1c1cccc
    c1    		 4-{5-phenyl-4-[(4-sulfamoylphenyl)carbamamido]-1H-pyrazol-1-yl}benzene-1-sulfonamide
    28133
    LGP    		 4 C9 H14 N5 O7 P InChI=1S/C9H14N5O7P/c10-9
    -12-7-6(8(16)13-9)11-3-14
    (7)4-20-5(1-15)2-21-22(17
    ,18)19/h3,5,15H,1-2,4H2,(
    H2,17,18,19)(H3,10,12,13,
    16)/t5-/m0/s1;
    LSJIZCGOXSEZNF-YFKPBYRVSA-N    		 NC1=Nc2n(CO[C@@H](CO)CO[P](O)(O)=O)cnc2C
    (=O)N1; c1nc2c(n1CO[C@@H](CO)COP(=O)(O)O
    )N=C(NC2=O)N; c1nc2c(n1COC(CO)COP(=O)(O)
    O)N=C(NC2=O)N; NC1=Nc2n(CO[CH](CO)CO[P](
    O)(O)=O)cnc2C(=O)N1; O=P(O)(O)OCC(OCn1c2
    N=C(NC(=O)c2nc1)N)CO    		 N9-1-HYDROXY-PROP-2-OXYMETHYL-GUANINE-3'-MONOPHOSPHATE;
    LINEAR DECARBON-C2* GUANOSINE-5'-MONOPHOSPHATE
    28134
    LGQ
    CHEMBL4469987    		 1 C18 H13 F3 N6 InChI=1S/C18H13F3N6/c19-1
    8(20,21)11-6-8-12(9-7-11)
    23-16-13-14(22)24-15(25-1
    7(13)27-26-16)10-4-2-1-3-
    5-10/h1-9H,(H4,22,23,24,2
    5,26,27);
    HYUDDHSPJFCULQ-UHFFFAOYSA-N    		 Nc1nc(nc2[nH]nc(Nc3ccc(cc3)C(F)(F)F)c12)
    c4ccccc4; c1ccc(cc1)c2nc(c3c(n2)[nH]nc3N
    c4ccc(cc4)C(F)(F)F)N    		 6-phenyl-~{N}3-[4-(trifluoromethyl)phenyl]-1~{H}-pyrazolo[3,4-d]pyrimidine-3,4-diamine
    28135
    LGR
    ZINC000000294875    		 1 C10 H11 N O3 InChI=1S/C10H11NO3/c1-7(1
    2)11(2)9-6-4-3-5-8(9)10(1
    3)14/h3-6H,1-2H3,(H,13,14
    );
    VCOQVAJFXPHUAM-UHFFFAOYSA-N    		 CN(C(C)=O)c1ccccc1C(O)=O; CC(=O)N(C)c1cc
    ccc1C(=O)O; CN(C(C)=O)c1ccccc1C(=O)O    		 2-[acetyl(methyl)amino]benzoic acid
    28136
    LGS
    DB08090
    ZINC000053683362    		 6 C15 H28 N2 O5 InChI=1S/C15H28N2O5/c1-2-
    3-4-5-6-7-8-16-15-17-10(9
    -22-15)11(18)12(19)13(20)
    14(17)21/h10-14,18-21H,2-
    9H2,1H3/b16-15-/t10-,11-,
    12+,13-,14+/m1/s1;
    QJILQIWQVOAQBB-KRIYVDMXSA-N    		 CCCCCCCC/N=C\1/N2[C@H](CO1)[C@H]([C@@H](
    [C@H]([C@@H]2O)O)O)O; N(=C1\OCC2N1C(O)C(
    O)C(O)C2O)\CCCCCCCC; CCCCCCCCN=C1OC[CH]2
    [CH](O)[CH](O)[CH](O)[CH](O)N12; CCCCCCC
    CN=C1OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)
    [C@H](O)N12; CCCCCCCCN=C1N2C(CO1)C(C(C(C
    2O)O)O)O    		 (3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
    28137
    LGT
    ZINC000013533920    		 7 C6 H10 O8 InChI=1S/C6H10O8/c7-1(3(9
    )5(11)12)2(8)4(10)6(13)14
    /h1-4,7-10H,(H,11,12)(H,1
    3,14)/t1-,2-,3-,4+/m1/s1;
    DSLZVSRJTYRBFB-AJSXGEPRSA-N    		 C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O; O=C(O)C(
    O)C(O)C(O)C(O)C(=O)O; O[C@H]([C@@H](O)[C
    @@H](O)C(O)=O)[C@H](O)C(O)=O; O[CH]([CH]
    (O)[CH](O)C(O)=O)[CH](O)C(O)=O; [C@@H]([
    C@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O    		 L-GLUCARIC ACID
    28138
    LGU
    ZINC000004097166    		 50 C6 H10 O7 InChI=1S/C6H10O7/c7-1-2(8
    )4(5(10)11)13-6(12)3(1)9/
    h1-4,6-9,12H,(H,10,11)/t1
    -,2-,3-,4+,6+/m0/s1;
    AEMOLEFTQBMNLQ-AZLKCVHYSA-N    		 C1(C(C(OC(C1O)O)C(=O)O)O)O; O[CH]1O[CH](
    [CH](O)[CH](O)[CH]1O)C(O)=O; [C@@H]1([C@
    @H]([C@@H](O[C@H]([C@H]1O)O)C(=O)O)O)O;
    O=C(O)C1OC(O)C(O)C(O)C1O; O[C@@H]1O[C@H]
    ([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O    		 alpha-L-gulopyranuronic acid;
    alpha-L-guluronic acid;
    L-guluronic acid;
    guluronic acid;
    ALPHA-L-GULURONATE
    28139
    LGV
    CHEMBL1222855
    ZINC000058591398    		 1 C19 H17 F N8 O InChI=1S/C19H17FN8O/c20-1
    5-6-5-12(9-21-15)19(29)22
    -10-17-24-18(14-2-1-7-28(
    14)27-17)23-16-8-13(25-26
    -16)11-3-4-11/h1-2,5-9,11
    H,3-4,10H2,(H,22,29)(H2,2
    3,24,25,26,27);
    FQECDJFBKXFTIW-UHFFFAOYSA-N    		 Fc1ncc(cc1)C(=O)NCc3nn2c(ccc2)c(n3)Nc4cc
    (nn4)C5CC5; c1cc2c(nc(nn2c1)CNC(=O)c3ccc
    (nc3)F)Nc4cc(n[nH]4)C5CC5; Fc1ccc(cn1)C(
    =O)NCc2nn3cccc3c(Nc4[nH]nc(c4)C5CC5)n2    		 N-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}methyl)-6-fluoropyridine-3-carboxamide
    28140
    LGW
    CHEMBL1222710
    ZINC000043200503    		 1 C22 H21 F N8 O InChI=1S/C22H21FN8O/c23-1
    8-8-7-14(12-24-18)22(32)3
    0-9-1-3-16(30)21-26-20(17
    -4-2-10-31(17)29-21)25-19
    -11-15(27-28-19)13-5-6-13
    /h2,4,7-8,10-13,16H,1,3,5
    -6,9H2,(H2,25,26,27,28,29
    )/t16-/m0/s1;
    XXGADWBTSMHVDF-INIZCTEOSA-N    		 Fc1ccc(cn1)C(=O)N2CCC[C@H]2c3nn4cccc4c(N
    c5cc([nH]n5)C6CC6)n3; Fc1ccc(cn1)C(=O)N2
    CCC[CH]2c3nn4cccc4c(Nc5cc([nH]n5)C6CC6)n
    3; Fc1ncc(cc1)C(=O)N6CCCC6c4nc(Nc2nnc(c2
    )C3CC3)c5cccn5n4; c1cc2c(nc(nn2c1)C3CCCN
    3C(=O)c4ccc(nc4)F)Nc5cc([nH]n5)C6CC6; c1
    cc2c(nc(nn2c1)[C@@H]3CCCN3C(=O)c4ccc(nc4
    )F)Nc5cc([nH]n5)C6CC6    		 N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-{(2S)-1-[(6-fluoropyridin-3-yl)carbonyl]pyrrolidin-2-yl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
    28141
    LGX
    CHEMBL1222711
    ZINC000058592424    		 1 C22 H21 F N8 O InChI=1S/C22H21FN8O/c23-1
    8-8-7-14(12-24-18)22(32)3
    0-9-1-3-16(30)21-26-20(17
    -4-2-10-31(17)29-21)25-19
    -11-15(27-28-19)13-5-6-13
    /h2,4,7-8,10-13,16H,1,3,5
    -6,9H2,(H2,25,26,27,28,29
    )/t16-/m1/s1;
    XXGADWBTSMHVDF-MRXNPFEDSA-N    		 c1cc2c(nc(nn2c1)[C@H]3CCCN3C(=O)c4ccc(nc
    4)F)Nc5cc([nH]n5)C6CC6; Fc1ccc(cn1)C(=O)
    N2CCC[CH]2c3nn4cccc4c(Nc5cc([nH]n5)C6CC6
    )n3; Fc1ncc(cc1)C(=O)N6CCCC6c4nc(Nc2nnc(
    c2)C3CC3)c5cccn5n4; Fc1ccc(cn1)C(=O)N2CC
    C[C@@H]2c3nn4cccc4c(Nc5cc([nH]n5)C6CC6)n
    3; c1cc2c(nc(nn2c1)C3CCCN3C(=O)c4ccc(nc4
    )F)Nc5cc([nH]n5)C6CC6    		 N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-{(2R)-1-[(6-fluoropyridin-3-yl)carbonyl]pyrrolidin-2-yl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
    28142
    LGY
    ZINC000098209111    		 0 C10 H18 N2 O3 InChI=1S/C10H18N2O3/c11-9
    (10(14)15)5-1-2-6-12-7-3-
    4-8-13/h7-9H,1-6,11H2,(H,
    14,15)/b12-7+/t9-/m0/s1;
    QHNKFGZIDRMVOP-SZUMLMDFSA-N    		 C(CC/N=C/CCC=O)C[C@@H](C(=O)O)N; O=C(O)C
    (N)CCCC/N=C/CCC=O; N[CH](CCCCN=CCCC=O)C(
    O)=O; N[C@@H](CCCCN=CCCC=O)C(O)=O; C(CCN
    =CCCC=O)CC(C(=O)O)N    		 (E)-N~6~-(4-oxobutylidene)-L-lysine
    28143
    LGZ
    ZINC000103548459    		 2 C36 H39 N3 O7 InChI=1S/C36H39N3O7/c37-3
    4(42)46-31-18-25-13-7-8-1
    4-27(25)32(31)28-21-38-36
    (33(28)41,19-24-11-5-2-6-
    12-24)20-30(40)29(17-23-9
    -3-1-4-10-23)39-35(43)45-
    26-15-16-44-22-26/h1-14,2
    1,26,29-32,38,40H,15-20,2
    2H2,(H2,37,42)(H,39,43)/t
    26-,29+,30+,31-,32-,36+/m
    1/s1;
    LIIUTXFOEDWJEK-HQJNJJHVSA-N    		 c1ccc(cc1)C[C@@H]([C@H](C[C@]2(C(=O)C(=C
    N2)[C@H]3c4ccccc4C[C@H]3OC(=O)N)Cc5ccccc
    5)O)NC(=O)OC6CCOC6; NC(=O)O[CH]1Cc2ccccc
    2[CH]1C3=CN[C](C[CH](O)[CH](Cc4ccccc4)NC
    (=O)O[CH]5CCOC5)(Cc6ccccc6)C3=O; NC(=O)O
    [C@@H]1Cc2ccccc2[C@@H]1C3=CN[C@](C[C@H](
    O)[C@H](Cc4ccccc4)NC(=O)O[C@@H]5CCOC5)(C
    c6ccccc6)C3=O; O=C(OC1CCOC1)NC(Cc2ccccc2
    )C(O)CC3(C(=O)C(=CN3)C5c4ccccc4CC5OC(=O)
    N)Cc6ccccc6; c1ccc(cc1)CC(C(CC2(C(=O)C(=
    CN2)C3c4ccccc4CC3OC(=O)N)Cc5ccccc5)O)NC(
    =O)OC6CCOC6    		 CARBAMIC ACID 1-{5-BENZYL-5-[2-HYDROXY-4-PHENYL-3-(TETRAHYDRO-FURAN- 3-YLOXYCARBONYLAMINO)-BUTYL]-4-OXO-4,5-DIHYDRO-1H-PYRROL-3-YL}- INDAN-2-YL ESTER;
    LGZ479 INHIBITOR
    28144
    LH0
    CHEMBL2141887
    ZINC000072232826    		 5 C17 H14 Cl2 F2 N4 O S InChI=1S/C17H14Cl2F2N4OS/
    c1-8(2)16(26)23-17-22-7-1
    3(27-17)12-6-11(15(20)21)
    24-25(12)14-9(18)4-3-5-10
    (14)19/h3-8,15H,1-2H3,(H,
    22,23,26);
    IVUGBSGLHRJSSP-UHFFFAOYSA-N    		 CC(C)C(=O)Nc1sc(cn1)c2cc(nn2c3c(Cl)cccc3
    Cl)C(F)F; CC(C)C(=O)Nc1ncc(s1)c2cc(nn2c3
    c(cccc3Cl)Cl)C(F)F    		 ~{N}-[5-[2-[2,6-bis(chloranyl)phenyl]-5-[bis(fluoranyl)methyl]pyrazol-3-yl]-1,3-thiazol-2-yl]-2-methyl-propanamide
    28145
    LH2    		 2 C16 H18 B N3 O2 InChI=1S/C16H18BN3O2/c18-
    16(19)11-5-7-13(8-6-11)20
    -10-14-9-12-3-1-2-4-15(12
    )17(21)22-14/h1-8,14,20-2
    1H,9-10H2,(H3,18,19)/t14-
    /m0/s1;
    GGBMYYYFHLXGRH-AWEZNQCLSA-N    		 [H]/N=C(\c1ccc(cc1)NC[C@@H]2Cc3ccccc3B(O
    2)O)/N; B1(c2ccccc2CC(O1)CNc3ccc(cc3)C(=
    N)N)O; NC(=N)c1ccc(NC[CH]2Cc3ccccc3B(O)O
    2)cc1; NC(=N)c1ccc(NC[C@@H]2Cc3ccccc3B(O
    )O2)cc1    		 4-[[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]methylamino]benzenecarboximidamide
    28146
    LH3
    ZINC000098209113    		 1 C32 H34 N4 O6 S InChI=1S/C32H34N4O6S/c1-4
    1-30(38)21-14-10-19(11-15
    -21)23-6-5-7-24(20-12-16-
    22(17-13-20)31(39)42-2)28
    (23)36-35-27(37)9-4-3-8-2
    6-29-25(18-43-26)33-32(40
    )34-29/h5-7,10-17,25-26,2
    9,36H,3-4,8-9,18H2,1-2H3,
    (H,35,37)(H2,33,34,40)/t2
    5-,26-,29-/m0/s1;
    LVYKNIDQFONGOK-ZEZDXWPOSA-N    		 COC(=O)c1ccc(cc1)c2cccc(c2NNC(=O)CCCC[CH
    ]3SC[CH]4NC(=O)N[CH]34)c5ccc(cc5)C(=O)OC
    ; COC(=O)c1ccc(cc1)c2cccc(c2NNC(=O)CCCC[
    C@@H]3SC[C@@H]4NC(=O)N[C@H]34)c5ccc(cc5)
    C(=O)OC; O=C1NC2C(SCC2N1)CCCCC(=O)NNc5c(
    c3ccc(C(=O)OC)cc3)cccc5c4ccc(C(=O)OC)cc4
    ; COC(=O)c1ccc(cc1)c2cccc(c2NNC(=O)CCCC[
    C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)c5ccc(cc5
    )C(=O)OC; COC(=O)c1ccc(cc1)c2cccc(c2NNC(
    =O)CCCCC3C4C(CS3)NC(=O)N4)c5ccc(cc5)C(=O
    )OC    		 methyl 4-(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H- thieno[3,4-d]imidazolidin-4-yl]pentanehydrazido}-3- [4-(methoxycarbonyl)phenyl]phenyl)benzoate
    28147
    LH4
    ZINC000098209114    		 6 C36 H44 N6 O8 S3 InChI=1S/C36H44N6O8S3/c43
    -33(7-2-1-6-32-35-31(24-5
    1-32)37-36(44)38-35)39-40
    -34-29(25-8-12-27(13-9-25
    )52(45,46)41-16-20-49-21-
    17-41)4-3-5-30(34)26-10-1
    4-28(15-11-26)53(47,48)42
    -18-22-50-23-19-42/h3-5,8
    -15,31-32,35,40H,1-2,6-7,
    16-24H2,(H,39,43)(H2,37,3
    8,44)/t31-,32-,35-/m0/s1;
    VJIGZSIHTAESLS-QVXXBSHFSA-N    		 O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NNc3c(
    cccc3c4ccc(cc4)[S](=O)(=O)N5CCOCC5)c6ccc
    (cc6)[S](=O)(=O)N7CCOCC7; c1cc(c(c(c1)c2
    ccc(cc2)S(=O)(=O)N3CCOCC3)NNC(=O)CCCC[C@
    H]4[C@@H]5[C@H](CS4)NC(=O)N5)c6ccc(cc6)S
    (=O)(=O)N7CCOCC7; c1cc(c(c(c1)c2ccc(cc2)
    S(=O)(=O)N3CCOCC3)NNC(=O)CCCCC4C5C(CS4)N
    C(=O)N5)c6ccc(cc6)S(=O)(=O)N7CCOCC7; O=C
    (CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NNc3
    c(cccc3c4ccc(cc4)[S](=O)(=O)N5CCOCC5)c6c
    cc(cc6)[S](=O)(=O)N7CCOCC7; O=C1NC2C(SCC
    2N1)CCCCC(=O)NNc7c(c3ccc(cc3)S(=O)(=O)N4
    CCOCC4)cccc7c5ccc(cc5)S(=O)(=O)N6CCOCC6    		 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4- d]imidazolidin-4-yl]-N'-{2,6-bis[4-(morpholine-4- sulfonyl)phenyl]phenyl}pentanehydrazide
    28148
    LH5    		 3 C21 H20 B N3 O3 InChI=1S/C21H20BN3O3/c23-
    21(24)17-8-7-16(11-20(17)
    27-13-14-4-3-9-25-12-14)1
    9-10-15-5-1-2-6-18(15)22(
    26)28-19/h1-9,11-12,19,26
    H,10,13H2,(H3,23,24)/t19-
    /m0/s1;
    YENXZRUMZHNJKP-IBGZPJMESA-N    		 NC(=N)c1ccc(cc1OCc2cccnc2)[CH]3Cc4ccccc4
    B(O)O3; [H]/N=C(/c1ccc(cc1OCc2cccnc2)[C@
    @H]3Cc4ccccc4B(O3)O)\N; NC(=N)c1ccc(cc1O
    Cc2cccnc2)[C@@H]3Cc4ccccc4B(O)O3; B1(c2c
    cccc2CC(O1)c3ccc(c(c3)OCc4cccnc4)C(=N)N)
    O    		 4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
    28149
    LH6    		 2 C17 H20 N2 O2 InChI=1S/C17H20N2O2/c1-11
    (2)7-8-12-5-4-6-14-16(12)
    13(10-19-14)9-15(18-3)17(
    20)21/h4-8,10,15,18-19H,1
    ,9H2,2-3H3,(H,20,21)/b8-7
    +/t15-/m0/s1;
    SSFGPAKLEHOKFT-KIUWMYQTSA-N    		 CC(=C)/C=C/c1cccc2c1c(c[nH]2)C[C@@H](C(=
    O)O)NC; CN[CH](Cc1c[nH]c2cccc(C=CC(C)=C)
    c12)C(O)=O; CC(=C)C=Cc1cccc2c1c(c[nH]2)C
    C(C(=O)O)NC; CN[C@@H](Cc1c[nH]c2cccc(/C=
    C/C(C)=C)c12)C(O)=O    		 (2~{S})-2-(methylamino)-3-[4-[(1~{E})-3-methylbuta-1,3-dienyl]-1~{H}-indol-3-yl]propanoic acid
    28150
    LH7
    CHEMBL4906424    		 1 C16 H18 F N3 O3 S InChI=1S/C16H18FN3O3S/c1-
    11-15(9-19-20(11)14-6-7-2
    4(22,23)10-14)16(21)18-8-
    12-2-4-13(17)5-3-12/h2-5,
    9,14H,6-8,10H2,1H3,(H,18,
    21)/t14-/m0/s1;
    CCMSFWYJLMKKKU-AWEZNQCLSA-N    		 Cc1c(cnn1C2CCS(=O)(=O)C2)C(=O)NCc3ccc(cc
    3)F; Cc1n(ncc1C(=O)NCc2ccc(F)cc2)[C@H]3C
    C[S](=O)(=O)C3; Cc1c(cnn1[C@H]2CCS(=O)(=
    O)C2)C(=O)NCc3ccc(cc3)F; Cc1n(ncc1C(=O)N
    Cc2ccc(F)cc2)[CH]3CC[S](=O)(=O)C3; n2n(C
    1CCS(C1)(=O)=O)c(C)c(c2)C(NCc3ccc(cc3)F)
    =O    		 1-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxamide
    28151
    LH8    		 1 C15 H15 B N2 O2 InChI=1S/C15H15BN2O2/c17-
    15(18)11-7-5-10(6-8-11)14
    -9-12-3-1-2-4-13(12)16(19
    )20-14/h1-8,14,19H,9H2,(H
    3,17,18)/t14-/m0/s1;
    CSHJPLOWTAYIGQ-AWEZNQCLSA-N    		 [H]/N=C(/c1ccc(cc1)[C@@H]2Cc3ccccc3B(O2)
    O)\N; B1(c2ccccc2CC(O1)c3ccc(cc3)C(=N)N)
    O; NC(=N)c1ccc(cc1)[CH]2Cc3ccccc3B(O)O2;
    NC(=N)c1ccc(cc1)[C@@H]2Cc3ccccc3B(O)O2    		 4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]benzenecarboximidamide
    28152
    LH9    		 16 C20 H38 O4 InChI=1S/C20H38O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-20(23)24-18-19(22
    )17-21/h8-9,19,21-22H,2-7
    ,10-18H2,1H3/t19-/m0/s1;
    NXAQGVNJNZDCNZ-IBGZPJMESA-N    		 CCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO; CCCCC
    CC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO; CCCCCC
    CC=CCCCCCCCC(=O)OCC(CO)O; CCCCCCCC=CCCCC
    CCCC(=O)OC[C@H](CO)O    		 [(2~{S})-2,3-bis(oxidanyl)propyl] heptadec-9-enoate
    28153
    LHA
    ZINC000263620646    		 0 C37 H65 N7 O16 InChI=1S/C37H65N7O16/c38-
    8-6-19(47)34(53)44-18-12-
    17(40)30(58-36-24(42)29(5
    2)27(50)21(14-45)56-36)32
    (25(18)48)60-37-33(54-11-
    10-43-9-7-16-4-2-1-3-5-16
    )31(22(15-46)57-37)59-35-
    23(41)28(51)26(49)20(13-3
    9)55-35/h1-5,17-33,35-37,
    43,45-52H,6-15,38-42H2,(H
    ,44,53)/t17-,18+,19-,20-,
    21+,22+,23+,24+,25-,26+,2
    7+,28+,29+,30+,31+,32+,33
    +,35+,36+,37-/m0/s1;
    KITFYJSEQIOMTC-AFTVZRPJSA-N    		 c1ccc(cc1)CCNCCO[C@@H]2[C@@H]([C@H](O[C@
    H]2O[C@@H]3[C@H]([C@@H](C[C@@H]([C@H]3O[
    C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)
    O)N)N)NC(=O)[C@H](CCN)O)O)CO)O[C@@H]5[C@
    @H]([C@H]([C@@H]([C@@H](O5)CN)O)O)N; NCC
    [CH](O)C(=O)N[CH]1C[CH](N)[CH](O[CH]2O[C
    H](CO)[CH](O)[CH](O)[CH]2N)[CH](O[CH]3O[
    CH](CO)[CH](O[CH]4O[CH](CN)[CH](O)[CH](O
    )[CH]4N)[CH]3OCCNCCc5ccccc5)[CH]1O; NCC[
    C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@
    H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C
    @H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@
    @H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3OC
    CNCCc5ccccc5)[C@H]1O; c1ccc(cc1)CCNCCOC2
    C(C(OC2OC3C(C(CC(C3OC4C(C(C(C(O4)CO)O)O)
    N)N)NC(=O)C(CCN)O)O)CO)OC5C(C(C(C(O5)CN)
    O)O)N; O=C(NC5C(O)C(OC3OC(C(OC1OC(CN)C(O
    )C(O)C1N)C3OCCNCCc2ccccc2)CO)C(OC4OC(CO)
    C(O)C(O)C4N)C(N)C5)C(O)CCN    		 DOUBLY FUNCTIONALIZED PAROMOMYCIN PM-II-162;
    (2S)-4-AMINO-N-[(1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-3-{[3-O-(2,6-DIAMINO-2,6-DIDEO XY-BETA-L-IDOPYRANOSYL)-2-O-{2-[(2-PHENYLETHYL)AMINO]ETHYL}-BETA-D-RIBOFURANOSYL]OXY}-2-HYDROXYCYCLOHEXYL]-2-HYDROXYBUTA NAMIDE
    28154
    LHB    		 4 C17 H23 N9 O5 InChI=1S/C17H23N9O5/c1-30
    -7-25-4-8(13(18)24-17(25)
    29)2-20-3-9-11(27)12(28)1
    6(31-9)26-6-23-10-14(19)2
    1-5-22-15(10)26/h4-6,9,11
    -12,16,20,27-28H,2-3,7H2,
    1H3,(H2,18,24,29)(H2,19,2
    1,22)/t9-,11-,12-,16-/m1/
    s1;
    XNIWXZNBHJGVPA-UBEDBUPSSA-N    		 COCN1C=C(C(=NC1=O)N)CNCC2C(C(C(O2)n3cnc4
    c3ncnc4N)O)O; COCN1C=C(CNC[C@H]2O[C@H]([
    C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(=NC1=
    O)N; COCN1C=C(C(=NC1=O)N)CNC[C@@H]2[C@H]
    ([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O; COC
    N1C=C(CNC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4
    c(N)ncnc34)C(=NC1=O)N    		 5-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]methyl]-4-azanyl-1-(methoxymethyl)pyrimidin-2-one
    28155
    LHC
    ZINC000058639014    		 0 C8 H12 N4 O3 InChI=1S/C8H12N4O3/c9-5(7
    (13)14)1-3-12-4-2-6(10)11
    -8(12)15/h2,4-5H,1,3,9H2,
    (H,13,14)(H2,10,11,15)/t5
    -/m0/s1;
    FKWFMIJKLRYFAG-YFKPBYRVSA-N    		 C1=CN(C(=O)N=C1N)CCC(C(=O)O)N; N[CH](CCN
    1C=CC(=NC1=O)N)C(O)=O; N[C@@H](CCN1C=CC(
    =NC1=O)N)C(O)=O; O=C1N=C(C=CN1CCC(C(=O)O
    )N)N; C1=CN(C(=O)N=C1N)CC[C@@H](C(=O)O)N    		 (2S)-2-amino-4-(4-amino-2-oxopyrimidin-1(2H)-yl)butanoic acid
    28156
    LHD    		 4 C18 H26 N9 O5 InChI=1S/C18H25N9O5/c1-31
    -8-26-5-9(14(19)25-18(26)
    30)4-21-3-2-10-12(28)13(2
    9)17(32-10)27-7-24-11-15(
    20)22-6-23-16(11)27/h5-7,
    10,12-13,17,21,28-29H,2-4
    ,8H2,1H3,(H2,19,25,30)(H2
    ,20,22,23)/p+1/t10-,12-,1
    3-,17-/m1/s1;
    YHTQXGJBVFZAQM-CNEMSGBDSA-O    		 COCN1C=C(C(=NC1=O)N)C[NH2+]CC[C@@H]2[C@H
    ]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O; CO
    CN1C=C(C[NH2+]CC[CH]2O[CH]([CH](O)[CH]2O
    )n3cnc4c(N)ncnc34)C(=NC1=O)N; COCN1C=C(C
    (=NC1=O)N)C[NH2+]CCC2C(C(C(O2)n3cnc4c3nc
    nc4N)O)O; COCN1C=C(C[NH2+]CC[C@H]2O[C@H]
    ([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(=NC
    1=O)N    		 2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]azanium
    28157
    LHE
    ZINC000263621173    		 0 C12 H26 N2 O3 InChI=1S/C12H26N2O3/c1-4-
    5-10(12(16)17)14-7-11(15)
    9(13)6-8(2)3/h8-11,14-15H
    ,4-7,13H2,1-3H3,(H,16,17)
    /t9-,10-,11+/m0/s1;
    WENKKRZBAKQUEN-GARJFASQSA-N    		 CCC[CH](NC[CH](O)[CH](N)CC(C)C)C(O)=O; C
    CCC(C(=O)O)NCC(C(CC(C)C)N)O; O=C(O)C(NCC
    (O)C(N)CC(C)C)CCC; CCC[C@@H](C(=O)O)NC[C
    @H]([C@H](CC(C)C)N)O; CCC[C@H](NC[C@@H](
    O)[C@@H](N)CC(C)C)C(O)=O    		 N-[(2R,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-norvaline
    28158
    LHF    		 2 C24 H28 Br N9 O5 InChI=1S/C24H28BrN9O5/c25
    -14-1-3-15(4-2-14)38-8-7-
    33-10-13(20(26)32-24(33)3
    7)9-28-6-5-16-18(35)19(36
    )23(39-16)34-12-31-17-21(
    27)29-11-30-22(17)34/h1-4
    ,10-12,16,18-19,23,28,35-
    36H,5-9H2,(H2,26,32,37)(H
    2,27,29,30)/t16-,18-,19-,
    23-/m1/s1;
    AFEXDGZCVHONJJ-DYVMYPEFSA-N    		 NC1=NC(=O)N(CCOc2ccc(Br)cc2)C=C1CNCC[CH]
    3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45; c
    1cc(ccc1OCCN2C=C(C(=NC2=O)N)CNCCC3C(C(C(
    O3)n4cnc5c4ncnc5N)O)O)Br; c1cc(ccc1OCCN2
    C=C(C(=NC2=O)N)CNCC[C@@H]3[C@H]([C@H]([C
    @@H](O3)n4cnc5c4ncnc5N)O)O)Br; NC1=NC(=O
    )N(CCOc2ccc(Br)cc2)C=C1CNCC[C@H]3O[C@H](
    [C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45    		 5-[[2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethylamino]methyl]-4-azanyl-1-[2-(4-bromanylphenoxy)ethyl]pyrimidin-2-one
    28159
    LHG
    ZINC000032838271    		 0 C38 H75 O10 P InChI=1S/C38H75O10P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    3-25-27-29-37(41)45-33-36
    (34-47-49(43,44)46-32-35(
    40)31-39)48-38(42)30-28-2
    6-24-22-20-18-16-14-12-10
    -8-6-4-2/h35-36,39-40H,3-
    34H2,1-2H3,(H,43,44)/t35-
    ,36+/m0/s1;
    BIABMEZBCHDPBV-MPQUPPDSSA-N    		 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO
    )O)OC(=O)CCCCCCCCCCCCCCC; O=C(OC(COP(=O)
    (OCC(O)CO)O)COC(=O)CCCCCCCCCCCCCCC)CCCCC
    CCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H](
    CO[P@@](=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC
    CCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[CH](CO[
    P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCCCCCCCC
    CC; CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O
    )(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC    		 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE
    28160
    LHH    		 0 C12 H18 N3 O9 P InChI=1S/C12H18N3O9P/c1-6
    (16)13-8-3-4-15(12(18)14-
    8)11-10(22-2)9(17)7(24-11
    )5-23-25(19,20)21/h3-4,7,
    9-11,17H,5H2,1-2H3,(H2,19
    ,20,21)(H,13,14,16,18)/t7
    -,9-,10-,11-/m1/s1;
    XSIWUOJELZFTTR-QCNRFFRDSA-N    		 CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N
    2C=CC(=NC2=O)NC(C)=O; CO[C@@H]1[C@H](O)[
    C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O
    )NC(C)=O; CC(=O)NC1=NC(=O)N(C=C1)C2C(C(C
    (O2)COP(=O)(O)O)O)OC; CC(=O)NC1=NC(=O)N(
    C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O
    )(O)O)O)OC    		 [(2~{R},3~{R},4~{R},5~{R})-5-(4-acetamido-2-oxidanylidene-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    28161
    LHI    		 1 C93 H155 N7 O23 P2 S InChI=1S/C93H155N7O23P2S/
    c1-62(2)29-19-30-63(3)31-
    20-32-64(4)33-21-34-65(5)
    35-22-36-66(6)37-23-38-67
    (7)39-24-40-68(8)41-25-42
    -69(9)43-26-44-70(10)45-2
    7-46-71(11)47-28-48-72(12
    )51-54-117-124(111,112)12
    3-125(113,114)122-92-84(9
    8-76(16)104)88(87(79(60-1
    02)120-92)121-91-83(97-75
    (15)103)86(107)85(106)78(
    59-101)119-91)118-74(14)9
    0(109)96-73(13)89(108)95-
    53-56-116-58-57-115-55-52
    -94-81(105)50-18-17-49-80
    -82-77(61-126-80)99-93(11
    0)100-82/h29,31,33,35,37,
    39,41,43,45,47,51,73-74,7
    7-80,82-88,91-92,101-102,
    106-107H,17-28,30,32,34,3
    6,38,40,42,44,46,48-50,52
    -61H2,1-16H3,(H,94,105)(H
    ,95,108)(H,96,109)(H,97,1
    03)(H,98,104)(H,111,112)(
    H,113,114)(H2,99,100,110)
    /b63-31-,64-33?,65-35?,66
    -37?,67-39-,68-41-,69-43-
    ,70-45?,71-47?,72-51-/t73
    -,74+,77-,78+,79+,80-,82-
    ,83+,84+,85-,86+,87+,88+,
    91-,92+/m0/s1;
    WLFSVWBINOGDFX-PARYEQGPSA-N    		 CC(C(=O)NCCOCCOCCNC(=O)CCCCC1C2C(CS1)NC(
    =O)N2)NC(=O)C(C)OC3C(C(OC(C3OC4C(C(C(C(O
    4)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OC
    C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CC
    C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CC
    C=C(C)C)NC(=O)C; C[C@H](NC(=O)[C@@H](C)O
    [C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C
    @H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C
    @H]2NC(C)=O)O[P](O)(=O)O[P](O)(=O)OC\C=C
    (C)/CC/C=C(C)/CC/C=C(C)/CC\C=C(C)/CC\C=C
    (C)/CC\C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C
    (C)/CC\C=C(C)/CCC=C(C)C)C(=O)NCCOCCOCCNC
    (=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34;
    C[CH](NC(=O)[CH](C)O[CH]1[CH](NC(C)=O)[C
    H](O[CH](CO)[CH]1O[CH]2O[CH](CO)[CH](O)[
    CH](O)[CH]2NC(C)=O)O[P](O)(=O)O[P](O)(=O
    )OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C
    )CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C
    )CCC=C(C)C)C(=O)NCCOCCOCCNC(=O)CCCC[CH]3
    SC[CH]4NC(=O)N[CH]34; C[C@@H](C(=O)NCCOC
    COCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(
    =O)N2)NC(=O)[C@@H](C)O[C@@H]3[C@H]([C@H]
    (O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@H]
    ([C@H](O4)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(
    =O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CC
    C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CC
    C=C(C)CCC=C(C)C)NC(=O)C    		 [(2R,3R,4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]oxy-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl] [oxidanyl(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy)phosphoryl] hydrogen phosphate
    28162
    LHJ
    CHEMBL1091199
    ZINC000043200944    		 1 C24 H20 F2 N4 O2 InChI=1S/C24H20F2N4O2/c1-
    13-3-4-14(22(31)28-17-6-7
    -17)9-18(13)19-10-15-12-2
    7-30(23(15)29(2)24(19)32)
    21-8-5-16(25)11-20(21)26/
    h3-5,8-12,17H,6-7H2,1-2H3
    ,(H,28,31);
    XQRUWZMHPKNIDA-UHFFFAOYSA-N    		 Cc1ccc(cc1C2=Cc3cnn(c3N(C2=O)C)c4ccc(cc4
    F)F)C(=O)NC5CC5; CN1C(=O)C(=Cc2cnn(c3ccc
    (F)cc3F)c12)c4cc(ccc4C)C(=O)NC5CC5    		 N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-4-methylbenzamide
    28163
    LHK    		 1 C9 H14 N2 O10 S InChI=1S/C9H14N2O10S/c12-
    6(13)2-1-4(8(16)17)10-22(
    20,21)11-5(9(18)19)3-7(14
    )15/h4-5,10-11H,1-3H2,(H,
    12,13)(H,14,15)(H,16,17)(
    H,18,19)/t4-,5-/m0/s1;
    YMLMAINCBMGBCN-WHFBIAKZSA-N    		 C(CC(=O)O)[C@@H](C(=O)O)NS(=O)(=O)N[C@@H
    ](CC(=O)O)C(=O)O; OC(=O)CC[C@H](N[S](=O)
    (=O)N[C@@H](CC(O)=O)C(O)=O)C(O)=O; C(CC(
    =O)O)C(C(=O)O)NS(=O)(=O)NC(CC(=O)O)C(=O)
    O; OC(=O)CC[CH](N[S](=O)(=O)N[CH](CC(O)=
    O)C(O)=O)C(O)=O    		 (2~{S})-2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]sulfamoylamino]pentanedioic acid
    28164
    LHL
    CHEMBL1234002
    ZINC000058639016    		 3 C25 H28 Cl2 N6 O2 InChI=1S/C25H28Cl2N6O2/c1
    -4-32(5-2)13-14-35-19-11-
    9-18(10-12-19)29-24-28-15
    -17-16-33(25(34)31(3)23(1
    7)30-24)22-20(26)7-6-8-21
    (22)27/h6-12,15H,4-5,13-1
    4,16H2,1-3H3,(H,28,29,30);
    LQYPBKQMDVWUGO-UHFFFAOYSA-N    		 CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)N
    (C3)c4c(cccc4Cl)Cl)C; CCN(CC)CCOc1ccc(Nc
    2ncc3CN(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1    		 3-(2,6-dichlorophenyl)-7-({4-[2-(diethylamino)ethoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
    28165
    LHM    		 1 C15 H16 F N3 O InChI=1S/C15H16FN3O/c16-1
    2-6-4-11(5-7-12)9-17-15(2
    0)13-10-18-19-8-2-1-3-14(
    13)19/h4-7,10H,1-3,8-9H2,
    (H,17,20);
    HVMSJMIBUMLXDJ-UHFFFAOYSA-N    		 c1cc(ccc1CNC(=O)c2cnn3c2CCCC3)F; Fc1ccc(
    CNC(=O)c2cnn3CCCCc23)cc1; N(Cc1ccc(cc1)F
    )C(=O)c2cnn3c2CCCC3    		 N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
    28166
    LHO
    ZINC000098209115    		 0 C15 H18 N O6 P S InChI=1S/C15H18NO6PS/c1-9
    -2-3-11-10(6-9)4-5-16(15(
    11)24)14-7-12(17)13(22-14
    )8-21-23(18,19)20/h2-6,12
    -14,17H,7-8H2,1H3,(H2,18,
    19,20)/t12-,13+,14+/m0/s1;
    VWYVWCCRRCEFQM-BFHYXJOUSA-N    		 O=P(O)(O)OCC3OC(N2C(=S)c1c(cc(cc1)C)C=C2
    )CC3O; Cc1ccc2C(=S)N(C=Cc2c1)[CH]3C[CH](
    O)[CH](CO[P](O)(O)=O)O3; Cc1ccc2C(=S)N(C
    =Cc2c1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)
    =O)O3; Cc1ccc2c(c1)C=CN(C2=S)C3CC(C(O3)C
    OP(=O)(O)O)O; Cc1ccc2c(c1)C=CN(C2=S)[C@H
    ]3C[C@@H]([C@H](O3)COP(=O)(O)O)O    		 2-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-methylisoquinoline-1(2H)-thione
    28167
    LHP
    ZINC000095921179    		 1 C27 H44 O4 InChI=1S/C27H44O4/c1-5-25
    (30)31-19-12-14-26(3)18(1
    6-19)7-8-20-22-10-9-21(17
    (2)6-11-24(28)29)27(22,4)
    15-13-23(20)26/h17-23H,5-
    16H2,1-4H3,(H,28,29)/t17-
    ,18-,19-,20+,21-,22+,23+,
    26+,27-/m1/s1;
    RDIKLWFVJHJCMN-RMXYKXGFSA-N    		 CCC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C
    )CCC(=O)O)C)C; CCC(=O)O[C@@H]1CC[C@]2([C
    @@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC
    [C@@H]4[C@H](C)CCC(=O)O)C)C; O=C(O)CCC(C
    4C3(C(C2C(C1(CCC(OC(=O)CC)CC1CC2)C)CC3)C
    C4)C)C; CCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](
    CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(O)=O)
    [C@@]4(C)CC[C@H]23)C1; CCC(=O)O[CH]1CC[C
    ]2(C)[CH](CC[CH]3[CH]4CC[CH]([CH](C)CCC(
    O)=O)[C]4(C)CC[CH]23)C1    		 (3beta,5beta,9beta)-3-(propanoyloxy)cholan-24-oic acid;
    Lithocholic acid propionate
    28168
    LHQ    		 7 C29 H44 N7 O18 P3 S InChI=1S/C29H44N7O18P3S/c
    1-29(2,24(40)27(41)32-8-7
    -19(37)31-9-11-58-20(38)1
    2-17-6-4-3-5-10-49-17)14-
    51-57(47,48)54-56(45,46)5
    0-13-18-23(53-55(42,43)44
    )22(39)28(52-18)36-16-35-
    21-25(30)33-15-34-26(21)3
    6/h3,5-6,15-16,18,22-24,2
    8,39-40H,4,7-14H2,1-2H3,(
    H,31,37)(H,32,41)(H,45,46
    )(H,47,48)(H2,30,33,34)(H
    2,42,43,44)/t18-,22-,23-,
    24+,28-/m1/s1;
    GQJGZLQATBGDEV-CECATXLMSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](
    [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(
    O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4=CCC=
    CCO4)O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[
    C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)
    n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)N
    CCSC(=O)CC4=CCC=CCO4; CC(C)(CO[P](O)(=O)
    O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P]
    (O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NC
    CC(=O)NCCSC(=O)CC4=CCC=CCO4; CC(C)(COP(=
    O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3
    N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C
    C4=CCC=CCO4)O    		 ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-(2,5-dihydrooxepin-7-yl)ethanethioate
    28169
    LHR
    ZINC000005291601    		 4 C9 H9 N3 O InChI=1S/C9H9N3O/c1-6(13)
    11-8-3-2-7-5-10-12-9(7)4-
    8/h2-5H,1H3,(H,10,12)(H,1
    1,13);
    HOQHKYACTYMRFK-UHFFFAOYSA-N    		 CC(=O)Nc1ccc2cn[NH]c2c1; CC(=O)Nc1ccc2cn
    [nH]c2c1    		 N-(1H-indazol-6-yl)acetamide
    28170
    LHS    		 1 C12 H12 F N3 O3 InChI=1S/C12H12FN3O3/c1-1
    8-7-10-15-11(16-19-10)12(
    17)14-6-8-2-4-9(13)5-3-8/
    h2-5H,6-7H2,1H3,(H,14,17);
    ABEBQQLGINUBLA-UHFFFAOYSA-N    		 n2c(C(NCc1ccc(F)cc1)=O)noc2COC; COCc1nc(
    no1)C(=O)NCc2ccc(cc2)F; COCc1onc(n1)C(=O
    )NCc2ccc(F)cc2    		 N-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole-3-carboxamide
    28171
    LHT    		 3 C22 H27 N3 O8 S InChI=1S/C22H27N3O8S/c1-9
    -16(15(10(2)26)21(30)31)2
    5-17(22(32)33)18(9)34-13-
    7-14(23-8-13)19(27)24-12-
    5-3-4-11(6-12)20(28)29/h3
    -6,9-10,13-16,23,25-26H,7
    -8H2,1-2H3,(H,24,27)(H,28
    ,29)(H,30,31)(H,32,33)/t9
    -,10-,13+,14+,15-,16-/m1/
    s1;
    LMDXYCKWMWUYCV-ANEDZVCMSA-N    		 C[C@@H](O)[C@H]([C@@H]1NC(=C(S[C@@H]2CN[
    C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C
    )C(O)=O)C(O)=O; C[C@@H]1[C@@H](NC(=C1S[C
    @H]2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O)C(
    =O)O)[C@@H]([C@@H](C)O)C(=O)O; CC1C(NC(=
    C1SC2CC(NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)
    O)C(C(C)O)C(=O)O; C[CH](O)[CH]([CH]1NC(=
    C(S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=O
    )[CH]1C)C(O)=O)C(O)=O    		 hydrolysed ertapenem
    28172
    LHU    		 0 C9 H13 N2 O9 P InChI=1/C9H13N2O9P/c12-5-
    1-2-11(9(15)10-5)8-7(14)6
    (13)4(20-8)3-19-21(16,17)
    18/h1-2,4,6-8,13-14H,3H2,
    (H,10,12,15)(H2,16,17,18)
    /t4-,6-,7-,8-/m0/s1/f/h10
    ,16-17H;
    DJJCXFVJDGTHFX-BNODKPKQDS    		 O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)
    O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O
    )N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)C2C(C
    (C(O2)COP(=O)(O)O)O)O; C1=CN(C(=O)NC1=O)
    [C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)O
    )O)O; O[C@@H]1[C@H](O)[C@H](O[C@H]1CO[P]
    (O)(O)=O)N2C=CC(=O)NC2=O    		 L-URIDINE-5'-MONOPHOSPHATE
    28173
    LHV
    CHEMBL1162480
    ZINC000000389853    		 6 C5 H10 O3 InChI=1S/C5H10O3/c1-3(2)4
    (6)5(7)8/h3-4,6H,1-2H3,(H
    ,7,8)/t4-/m0/s1;
    NGEWQZIDQIYUNV-BYPYZUCNSA-N    		 CC(C)[C@H](O)C(O)=O; CC(C)C(C(=O)O)O; CC
    (C)[CH](O)C(O)=O; CC(C)[C@@H](C(=O)O)O;
    O=C(O)C(O)C(C)C    		 (2S)-2-hydroxy-3-methylbutanoic acid
    28174
    LHW    		 6 H16 Mo10 O35 InChI=1S/10Mo.16H2O.19O/h
    ;;;;;;;;;;16*1H2;;;;;;;;;
    ;;;;;;;;;;/q4*+1;6*+2;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;3*+1;+2/p-16;
    QLJDKXQFXYWLGK-UHFFFAOYSA-A    		 O[Mo]123[O+]4[Mo]56(O[Mo]47(O[Mo]89([O+]
    1[Mo]1(O8)(O[Mo]48([O+]2[Mo](O4)(O5)(O[M
    o]24(O6)([O+2]33[Mo](O7)(O9)(O2)(O[Mo]3(
    O8)(O1)(O4)O)O)O)(O)O)(O)O)(O)O)(O)O)(O)
    O)(O)O; O[Mo]123[O+]4[Mo]56(O)(O)O[Mo]47
    (O)(O)O[Mo]89(O)(O)O[Mo]%10(O)(O)(O[Mo]%
    11%12(O)(O)O[Mo](O)(O)(O5)(O[Mo]%13%14(O
    )(O6)O[Mo]%15(O)(O7)(O8)O[Mo](O)(O%11)(O
    %10)(O%13)[O++]1%14%15)[O+]2%12)[O+]39    		 MO(10)-O(35) Cluster
    28175
    LHX
    CHEMBL592378    		 1 C17 H20 O6 InChI=1S/C17H20O6/c1-22-1
    5-7-10(3-5-13(15)19)12(9-
    18)17(21)11-4-6-14(20)16(
    8-11)23-2/h3-8,12,17-21H,
    9H2,1-2H3/t12-,17-/m0/s1;
    DFUOJBWSSSODTR-SJCJKPOMSA-N    		 COc1cc(ccc1O)[CH](O)[CH](CO)c2ccc(O)c(OC
    )c2; COc1cc(ccc1O)[C@H](CO)[C@H](c2ccc(c
    (c2)OC)O)O; COc1cc(ccc1O)C(CO)C(c2ccc(c(
    c2)OC)O)O; COc1cc(ccc1O)[C@H](O)[C@@H](C
    O)c2ccc(O)c(OC)c2    		 (1R,2R)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol
    28176
    LHY
    DB02652
    ZINC000003581318    		 12 C10 H12 N2 O4 InChI=1S/C10H12N2O4/c13-9
    (14)8(11-10(15)12-16)6-7-
    4-2-1-3-5-7/h1-5,8,16H,6H
    2,(H,13,14)(H2,11,12,15)/
    t8-/m0/s1;
    IOFPEOPOAMOMBE-QMMMGPOBSA-N    		 c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)NO; c1ccc
    (cc1)CC(C(=O)O)NC(=O)NO; ONC(=O)N[C@@H](
    Cc1ccccc1)C(O)=O; ONC(=O)N[CH](Cc1ccccc1
    )C(O)=O; O=C(O)C(NC(=O)NO)Cc1ccccc1    		 L-[(N-HYDROXYAMINO)CARBONYL]PHENYLALANINE
    28177
    LHZ
    CHEMBL4482864    		 1 C24 H24 F2 N8 O2 InChI=1S/C24H24F2N8O2/c1-
    14-9-27-24(30-20-6-7-28-3
    2(20)2)31-21(14)19-12-33-
    11-16(13-36-3)34(23(35)22
    (33)29-19)10-15-4-5-17(25
    )18(26)8-15/h4-9,12,16H,1
    0-11,13H2,1-3H3,(H,27,30,
    31)/t16-/m1/s1;
    HVIGNZUDBVLTLU-MRXNPFEDSA-N    		 COC[C@H]1Cn2cc(nc2C(=O)N1Cc3ccc(F)c(F)c3
    )c4nc(Nc5ccnn5C)ncc4C; Cc1cnc(nc1c2cn3c(
    n2)C(=O)N(C(C3)COC)Cc4ccc(c(c4)F)F)Nc5cc
    nn5C; COC[CH]1Cn2cc(nc2C(=O)N1Cc3ccc(F)c
    (F)c3)c4nc(Nc5ccnn5C)ncc4C; Cc1cnc(nc1c2
    cn3c(n2)C(=O)N([C@H](C3)COC)Cc4ccc(c(c4)
    F)F)Nc5ccnn5C    		 (6~{R})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one;
    AZD0364
    28178
    LI
    CHEMBL1234004
    DB01356    		 5 Li InChI=1S/Li/q+1;
    HBBGRARXTFLTSG-UHFFFAOYSA-N    		 [Li+] LITHIUM ION
    28179
    LI0
    CHEMBL218222
    ZINC000049942337    		 2 C36 H40 N4 O6 S2 InChI=1S/C36H40N4O6S2/c1-
    35(2,26-47-30-12-8-5-9-13
    -30)37-32-19-18-31(24-33(
    32)40(42)43)48(44,45)38-3
    4(41)28-14-16-29(17-15-28
    )39-22-20-36(46-3,21-23-3
    9)25-27-10-6-4-7-11-27/h4
    -19,24,37H,20-23,25-26H2,
    1-3H3,(H,38,41);
    REQAXYXBBHHBCA-UHFFFAOYSA-N    		 COC1(CCN(CC1)c2ccc(cc2)C(=O)N[S](=O)(=O)
    c3ccc(NC(C)(C)CSc4ccccc4)c(c3)[N+]([O-])
    =O)Cc5ccccc5; [O-][N+](=O)c2cc(ccc2NC(C)
    (C)CSc1ccccc1)S(=O)(=O)NC(=O)c3ccc(cc3)N
    4CCC(OC)(CC4)Cc5ccccc5; CC(C)(CSc1ccccc1
    )Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c
    3ccc(cc3)N4CCC(CC4)(Cc5ccccc5)OC    		 4-(4-BENZYL-4-METHOXYPIPERIDIN-1-YL)-N-[(4-{[1,1-DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BENZAMIDE
    28180
    LI1    		 0 C42 H86 O3 InChI=1S/C42H86O3/c1-35(2
    )19-13-11-10-12-14-21-37(
    5)23-17-28-41(9)30-32-45-
    42(33-43)34-44-31-29-40(8
    )27-18-26-39(7)25-16-24-3
    8(6)22-15-20-36(3)4/h35-4
    3H,10-34H2,1-9H3/t37-,38+
    ,39?,40+,41-,42-/m1/s1;
    YERVUJAKCNBGCR-BIHSMRAKSA-N    		 CC(C)CCCCCCCC(C)CCCC(C)CCOC(CO)COCCC(C)C
    CCC(C)CCCC(C)CCCC(C)C; OCC(OCCC(CCCC(CCC
    CCCCC(C)C)C)C)COCCC(C)CCCC(C)CCCC(C)CCCC
    (C)C; CC(C)CCCCCCC[C@@H](C)CCC[C@@H](C)C
    CO[C@H](CO)COCC[C@@H](C)CCC[C@H](C)CCC[C
    @@H](C)CCCC(C)C; CC(C)CCCCCCC[CH](C)CCC[
    CH](C)CCO[CH](CO)COCC[CH](C)CCC[CH](C)CC
    C[CH](C)CCCC(C)C    		 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL;
    LIPID FRAGMENT
    28181
    LI2
    CHEMBL365776
    DB08091
    ZINC000003818635    		 1 C26 H25 F N4 O2 InChI=1S/C26H25FN4O2/c27-
    21-13-20(14-23(15-21)31-9
    -11-33-12-10-31)26(32)30-
    22-3-4-25-24(16-22)19(17-
    29-25)2-1-18-5-7-28-8-6-1
    8/h3-8,13-17,29H,1-2,9-12
    H2,(H,30,32);
    HIUFYIOMUILESI-UHFFFAOYSA-N    		 O=C(Nc2cc1c(cnc1cc2)CCc3ccncc3)c4cc(cc(F
    )c4)N5CCOCC5; c1cc2c(cc1NC(=O)c3cc(cc(c3
    )F)N4CCOCC4)c(c[nH]2)CCc5ccncc5; Fc1cc(c
    c(c1)C(=O)Nc2ccc3[nH]cc(CCc4ccncc4)c3c2)
    N5CCOCC5    		 3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-YL]BENZAMIDE
    28182
    LI3
    CHEMBL195450
    DB08092    		 1 C19 H18 F N3 O2 InChI=1S/C19H18FN3O2/c20-
    15-9-14(11-17(12-15)23-5-
    7-25-8-6-23)19(24)22-16-1
    -2-18-13(10-16)3-4-21-18/
    h1-4,9-12,21H,5-8H2,(H,22
    ,24);
    VMLSXFMXUNVCSK-UHFFFAOYSA-N    		 Fc1cc(cc(c1)C(=O)Nc2ccc3[nH]ccc3c2)N4CCO
    CC4; O=C(Nc2cc1ccnc1cc2)c3cc(cc(F)c3)N4C
    COCC4; c1cc2c(cc[nH]2)cc1NC(=O)c3cc(cc(c
    3)F)N4CCOCC4    		 3-FLUORO-N-1H-INDOL-5-YL-5-MORPHOLIN-4-YLBENZAMIDE
    28183
    LI4
    CHEMBL195393
    DB08093    		 1 C16 H14 N2 O InChI=1S/C16H14N2O/c17-16
    -15(9-4-10-18-16)19-11-13
    -7-3-6-12-5-1-2-8-14(12)1
    3/h1-10H,11H2,(H2,17,18);
    SZANYTFSQVBOBA-UHFFFAOYSA-N    		 c1ccc2c(c1)cccc2COc3cccnc3N; Nc1ncccc1OC
    c2cccc3ccccc23; O(c1cccnc1N)Cc3c2ccccc2c
    cc3    		 3-(1-NAPHTHYLMETHOXY)PYRIDIN-2-AMINE
    28184
    LI5
    ZINC000058650597    		 2 C7 H13 O6 P InChI=1S/C7H13O6P/c1-2-6(
    9)7(10)3-5(8)4-13-14(11)1
    2/h5,8,14H,2-4H2,1H3,(H,1
    1,12)/t5-/m1/s1;
    PYYIHKXJWNSAKF-RXMQYKEDSA-N    		 CCC(=O)C(=O)C[C@H](CO[P@H](=O)O)O; CCC(=
    O)C(=O)C[C@@H](O)CO[P@@H](O)=O; O=P(O)OC
    C(O)CC(=O)C(=O)CC; CCC(=O)C(=O)CC(COP(=O
    )O)O; CCC(=O)C(=O)C[CH](O)CO[PH](O)=O    		 2-HYDROXY-4,5-DIOXOHEPTYL HYDROGEN PHOSPHONATE
    28185
    LI6
    DB01754
    ZINC000100031141    		 1 C10 H9 N O3 InChI=1S/C10H9NO3/c1-11-7
    -5-3-2-4-6(7)8(12)9(13)10
    (11)14/h2-5,12-13H,1H3;
    BDLJEQMXDNMETQ-UHFFFAOYSA-N    		 CN1C(=O)C(=C(O)c2ccccc12)O; O=C2C(O)=C(O
    )c1c(cccc1)N2C; CN1c2ccccc2C(=C(C1=O)O)O    		 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
    28186
    LI7
    DB03650
    ZINC000018137759    		 1 C14 H10 N2 O2 InChI=1S/C14H10N2O2/c17-1
    0-7-5-9(6-8-10)15-13-11-3
    -1-2-4-12(11)16-14(13)18/
    h1-8,17H,(H,15,16,18);
    ZJASRZFZRYISET-UHFFFAOYSA-N    		 O=C3C(=N/c1ccc(O)cc1)\c2ccccc2N3; c1ccc2
    c(c1)/C(=N/c3ccc(cc3)O)/C(=O)N2; Oc1ccc(
    cc1)N=C2C(=O)Nc3ccccc23; c1ccc2c(c1)C(=N
    c3ccc(cc3)O)C(=O)N2    		 (3E)-3-[(4-HYDROXYPHENYL)IMINO]-1H-INDOL-2(3H)-ONE
    28187
    LI8
    CHEMBL573108
    ZINC000003986667    		 1 C23 H31 Br N8 O3 InChI=1S/C23H31BrN8O3/c1-
    23(2,19(25)33)20(34)27-10
    -6-9-26-18-17(24)14-28-21
    (31-18)29-15-7-5-8-16(13-
    15)30-22(35)32-11-3-4-12-
    32/h5,7-8,13-14H,3-4,6,9-
    12H2,1-2H3,(H2,25,33)(H,2
    7,34)(H,30,35)(H2,26,28,2
    9,31);
    ZNSULAZTNWFKEW-UHFFFAOYSA-N    		 O=C(Nc2cccc(Nc1nc(NCCCNC(=O)C(C(=O)N)(C)
    C)c(Br)cn1)c2)N3CCCC3; CC(C)(C(=O)N)C(=O
    )NCCCNc1c(cnc(n1)Nc2cccc(c2)NC(=O)N3CCCC
    3)Br; CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2ccc
    c(NC(=O)N3CCCC3)c2)ncc1Br    		 N-(3-{[5-BROMO-2-({3-[(PYRROLIDIN-1-YLCARBONYL)AMINO]PHENYL}AMINO)PYRIMIDIN-4-YL]AMINO}PROPYL)-2,2-DIMETHYLMALONAMIDE
    28188
    LI9
    CHEMBL1184822
    ZINC000012153011    		 1 C27 H29 F N6 O InChI=1S/C27H29FN6O/c1-18
    (19-6-4-3-5-7-19)31-27-30
    -17-14-23(32-27)25-24(20-
    8-10-21(28)11-9-20)26(35)
    34(33(25)2)22-12-15-29-16
    -13-22/h3-11,14,17-18,22,
    29H,12-13,15-16H2,1-2H3,(
    H,30,31,32)/t18-/m0/s1;
    OYTOWRNFVUUVHK-SFHVURJKSA-N    		 C[C@@H](c1ccccc1)Nc2nccc(n2)C3=C(C(=O)N(
    N3C)C4CCNCC4)c5ccc(cc5)F; C[C@H](Nc1nccc
    (n1)C2=C(C(=O)N(C3CCNCC3)N2C)c4ccc(F)cc4
    )c5ccccc5; CC(c1ccccc1)Nc2nccc(n2)C3=C(C
    (=O)N(N3C)C4CCNCC4)c5ccc(cc5)F; C[CH](Nc
    1nccc(n1)C2=C(C(=O)N(C3CCNCC3)N2C)c4ccc(
    F)cc4)c5ccccc5; Fc1ccc(cc1)C2=C(N(N(C2=O
    )C3CCNCC3)C)c4nc(ncc4)NC(c5ccccc5)C    		 4-(4-FLUOROPHENYL)-1-METHYL-5-(2-{[(1S)-1-PHENYLETHYL]AMINO}PYRIMIDIN-4-YL)-2-PIPERIDIN-4-YL-1,2-DIHYDRO-3H-PYRAZOL-3-ONE
    28189
    LIA
    CHEMBL384304
    DB08094
    ZINC000013983251    		 1 C18 H21 F2 N5 O4 S InChI=1S/C18H21F2N5O4S/c1
    -29-13-4-3-12(19)15(20)14
    (13)16(26)11-9-22-18(24-1
    7(11)21)23-10-5-7-25(8-6-
    10)30(2,27)28/h3-4,9-10H,
    5-8H2,1-2H3,(H3,21,22,23,
    24);
    JRNJNYBQQYBCLE-UHFFFAOYSA-N    		 COc1ccc(c(c1C(=O)c2cnc(nc2N)NC3CCN(CC3)S
    (=O)(=O)C)F)F; COc1ccc(F)c(F)c1C(=O)c2cn
    c(NC3CCN(CC3)[S](C)(=O)=O)nc2N; O=S(=O)(
    N3CCC(Nc2nc(N)c(C(=O)c1c(F)c(F)ccc1OC)cn
    2)CC3)C    		 (4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYRIMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)METHANONE
    28190
    LIB
    CHEMBL379760
    DB08095
    ZINC000016052060    		 1 C23 H26 Cl N5 O3 InChI=1S/C23H26ClN5O3/c1-
    15(23(2,3)31)26-21-25-14-
    13-20(28-21)29(16-9-11-17
    (32-4)12-10-16)22(30)27-1
    9-8-6-5-7-18(19)24/h5-15,
    31H,1-4H3,(H,27,30)(H,25,
    26,28)/t15-/m0/s1;
    ZWYFTKPEHRQCCW-HNNXBMFYSA-N    		 COc1ccc(cc1)N(C(=O)Nc2ccccc2Cl)c3ccnc(N[
    CH](C)C(C)(C)O)n3; CC(C(C)(C)O)Nc1nccc(n
    1)N(c2ccc(cc2)OC)C(=O)Nc3ccccc3Cl; COc1c
    cc(cc1)N(C(=O)Nc2ccccc2Cl)c3ccnc(N[C@@H]
    (C)C(C)(C)O)n3; Clc1ccccc1NC(=O)N(c2nc(n
    cc2)NC(C(O)(C)C)C)c3ccc(OC)cc3; C[C@@H](
    C(C)(C)O)Nc1nccc(n1)N(c2ccc(cc2)OC)C(=O)
    Nc3ccccc3Cl    		 3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA;
    3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
    28191
    LIC
    CHEMBL208963
    ZINC000013985996    		 1 C24 H28 Cl N5 O3 InChI=1S/C24H28ClN5O3/c1-
    16(24(2,3)32)28-22-26-14-
    13-21(29-22)30(18-9-11-19
    (33-4)12-10-18)23(31)27-1
    5-17-7-5-6-8-20(17)25/h5-
    14,16,32H,15H2,1-4H3,(H,2
    7,31)(H,26,28,29)/t16-/m0
    /s1;
    ZHBOBAJCKHPQBT-INIZCTEOSA-N    		 CC(C(C)(C)O)Nc1nccc(n1)N(c2ccc(cc2)OC)C(
    =O)NCc3ccccc3Cl; COc1ccc(cc1)N(C(=O)NCc2
    ccccc2Cl)c3ccnc(N[CH](C)C(C)(C)O)n3; Clc
    1ccccc1CNC(=O)N(c2nc(ncc2)NC(C(O)(C)C)C)
    c3ccc(OC)cc3; C[C@@H](C(C)(C)O)Nc1nccc(n
    1)N(c2ccc(cc2)OC)C(=O)NCc3ccccc3Cl; COc1
    ccc(cc1)N(C(=O)NCc2ccccc2Cl)c3ccnc(N[C@@
    H](C)C(C)(C)O)n3    		 3-(2-CHLOROBENZYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA;
    3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
    28192
    LID
    CHEMBL425616
    DB08096
    ZINC000016052082    		 1 C19 H15 Cl F2 N6 InChI=1S/C19H15ClF2N6/c1-
    2-28-17-15(25-19(28)24-14
    -9-4-3-6-11(14)20)10-23-1
    8(27-17)26-16-12(21)7-5-8
    -13(16)22/h3-10H,2H2,1H3,
    (H,24,25)(H,23,26,27);
    ZWKOUFZHPNIQSH-UHFFFAOYSA-N    		 CCn1c(Nc2ccccc2Cl)nc3cnc(Nc4c(F)cccc4F)n
    c13; Fc1cccc(F)c1Nc2ncc3nc(n(c3n2)CC)Nc4
    ccccc4Cl; CCn1c2c(cnc(n2)Nc3c(cccc3F)F)n
    c1Nc4ccccc4Cl    		 8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-ETHYL-9H-PURINE-1,7-DIIUM;
    3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
    28193
    LIE
    CHEMBL380373
    DB08097
    ZINC000016052083    		 1 C20 H16 F3 N5 O InChI=1S/C20H16F3N5O/c1-1
    1(2)28-18-16(26-19(28)25-
    15-9-4-3-6-12(15)21)10-24
    -20(27-18)29-17-13(22)7-5
    -8-14(17)23/h3-11H,1-2H3,
    (H,25,26);
    OGWSGDLIXOEZJG-UHFFFAOYSA-N    		 CC(C)n1c(Nc2ccccc2F)nc3cnc(Oc4c(F)cccc4F
    )nc13; Fc4cccc(F)c4Oc1ncc2nc(n(c2n1)C(C)
    C)Nc3ccccc3F; CC(C)n1c2c(cnc(n2)Oc3c(ccc
    c3F)F)nc1Nc4ccccc4F    		 2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-9H-PURIN-8-AMINE
    28194
    LIF
    CHEMBL194911
    DB04727
    ZINC000003988862    		 1 C27 H19 F4 N5 O3 InChI=1S/C27H19F4N5O3/c1-
    38-18-9-4-15(5-10-18)23-2
    1(22-24(32)33-13-34-25(22
    )39-23)14-2-7-17(8-3-14)3
    5-26(37)36-20-12-16(27(29
    ,30)31)6-11-19(20)28/h2-1
    3H,1H3,(H2,32,33,34)(H2,3
    5,36,37);
    FGZIONRFHVNRJB-UHFFFAOYSA-N    		 COc1ccc(cc1)c2c(c3c(ncnc3o2)N)c4ccc(cc4)
    NC(=O)Nc5cc(ccc5F)C(F)(F)F; FC(F)(F)c1cc
    (c(F)cc1)NC(=O)Nc5ccc(c2c4c(ncnc4oc2c3cc
    c(OC)cc3)N)cc5; COc1ccc(cc1)c2oc3ncnc(N)
    c3c2c4ccc(NC(=O)Nc5cc(ccc5F)C(F)(F)F)cc4    		 N-{4-[4-AMINO-6-(4-METHOXYPHENYL)FURO[2,3-D]PYRIMIDIN-5-YL]PHENYL}-N'-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]UREA;
    N-(4-{4-AMINO-6-[4-(METHYLOXY)PHENYL]FURO[2,3-D]PYRIMIDIN-5-YL}PHENYL)-N'-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]UREA
    28195
    LIG    		 0 C15 H11 N3 InChI=1S/C15H11N3/c1-2-4-
    12-11(3-1)9-13-14(17-18-1
    5(12)13)10-5-7-16-8-6-10/
    h1-8H,9H2,(H,17,18);
    NHOACLCXCKJMAK-UHFFFAOYSA-N    		 C1c2ccccc2c3n[nH]c(c13)c4ccncc4; c1ccc-2
    c(c1)Cc3c2n[nH]c3c4ccncc4; n4ccc(c1c3c(n
    n1)c2ccccc2C3)cc4    		 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
    28196
    LIH
    CHEMBL151958
    DB03351
    ZINC000012503486    		 1 C18 H17 N7 InChI=1S/C18H17N7/c1-10-1
    1(9-23-17-15(10)16(19)24-
    18(20)25-17)8-22-14-6-2-5
    -13-12(14)4-3-7-21-13/h2-
    7,9,22H,8H2,1H3,(H4,19,20
    ,23,24,25);
    KMSATRJZEXNGDP-UHFFFAOYSA-N    		 Cc1c(cnc2c1c(nc(n2)N)N)CNc3cccc4c3cccn4;
    n1cc(c(c2c1nc(nc2N)N)C)CNc4c3cccnc3ccc4
    ; Cc1c(CNc2cccc3ncccc23)cnc4nc(N)nc(N)c1
    4    		 6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE;
    SRI-9439
    28197
    LII
    DB03060
    ZINC000005891398    		 1 C18 H19 N5 O2 InChI=1S/C18H19N5O2/c1-10
    -12(9-21-17-15(10)16(19)2
    2-18(20)23-17)5-4-11-8-13
    (24-2)6-7-14(11)25-3/h4-9
    H,1-3H3,(H4,19,20,21,22,2
    3)/b5-4-;
    WNDJHUNKXPAREB-PLNGDYQASA-N    		 Cc1c(cnc2c1c(nc(n2)N)N)\C=C/c3cc(ccc3OC)
    OC; n1cc(c(c2c1nc(nc2N)N)C)/C=C\c3cc(OC)
    ccc3OC; Cc1c(cnc2c1c(nc(n2)N)N)C=Cc3cc(c
    cc3OC)OC; COc1ccc(OC)c(C=Cc2cnc3nc(N)nc(
    N)c3c2C)c1; COc1ccc(OC)c(\C=C/c2cnc3nc(N
    )nc(N)c3c2C)c1    		 (Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE;
    SRI-9662
    28198
    LIJ
    ZINC000024813442    		 3 C36 H49 N3 O7 S InChI=1S/C36H49N3O7S/c1-4
    -13-31(14-5-2)47(43,44)26
    -33(39-36(42)46-25-28-17-
    10-7-11-18-28)35(41)38-32
    (22-27-15-8-6-9-16-27)34(
    40)24-37-23-29-19-12-20-3
    0(21-29)45-3/h6-12,15-21,
    31-34,37,40H,4-5,13-14,22
    -26H2,1-3H3,(H,38,41)(H,3
    9,42)/t32-,33+,34+/m0/s1;
    FJYALDRNDKNYKU-LBFZIJHGSA-N    		 CCCC(CCC)S(=O)(=O)CC(C(=O)NC(Cc1ccccc1)C
    (CNCc2cccc(c2)OC)O)NC(=O)OCc3ccccc3; CCC
    C(CCC)[S](=O)(=O)C[CH](NC(=O)OCc1ccccc1)
    C(=O)N[CH](Cc2ccccc2)[CH](O)CNCc3cccc(OC
    )c3; CCCC(CCC)[S](=O)(=O)C[C@@H](NC(=O)O
    Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O
    )CNCc3cccc(OC)c3; O=S(=O)(C(CCC)CCC)CC(N
    C(=O)OCc1ccccc1)C(=O)NC(Cc2ccccc2)C(O)CN
    Cc3cc(OC)ccc3; CCCC(CCC)S(=O)(=O)C[C@H](
    C(=O)N[C@@H](Cc1ccccc1)[C@@H](CNCc2cccc(
    c2)OC)O)NC(=O)OCc3ccccc3    		 BENZYL [(1S)-2-({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)-2-OXO-1-{[(1-PROPYLBUTYL)SULFONYL]METHYL}ETHYL]CARBAMATE
    28199
    LIK
    ZINC000016052130    		 1 C12 H20 O2 InChI=1S/C12H20O2/c1-4-5-
    6-10(2)7-8-11(3)9-12(13)1
    4/h2-9H2,1H3,(H,13,14);
    YOHXQMVSYCADHX-UHFFFAOYSA-N    		 CCCCC(=C)CCC(=C)CC(O)=O; O=C(O)CC(=C)\CC
    /C(=C)CCCC; CCCCC(=C)CCC(=C)CC(=O)O    		 3,6-BIS(METHYLENE)DECANOIC ACID
    28200
    LIL
    DB01814
    ZINC000014880077    		 4 C28 H54 O4 InChI=1S/C28H54O4/c1-3-5-
    7-9-11-13-15-17-19-21-23-
    26(25-27(29)30)32-28(31)2
    4-22-20-18-16-14-12-10-8-
    6-4-2/h26H,3-25H2,1-2H3,(
    H,29,30)/t26-/m0/s1;
    WLKQLKMXKFGMQI-SANMLTNESA-N    		 CCCCCCCCCCCC[C@@H](CC(O)=O)OC(=O)CCCCCCC
    CCCCC; O=C(O)CC(OC(=O)CCCCCCCCCCCC)CCCCC
    CCCCCCC; CCCCCCCCCCCC[CH](CC(O)=O)OC(=O)
    CCCCCCCCCCCC; CCCCCCCCCCCCC(CC(=O)O)OC(=
    O)CCCCCCCCCCCC; CCCCCCCCCCCC[C@@H](CC(=O
    )O)OC(=O)CCCCCCCCCCCC    		 2-TRIDECANOYLOXY-PENTADECANOIC ACID
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).