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  • 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 ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    24401
    IFC
    ZINC000020149011    		 1 C23 H18 F3 N5 O3 InChI=1S/C23H18F3N5O3/c1-
    13-3-4-17(10-19(13)30-22(
    33)20-5-6-28-34-20)29-21(
    32)15-7-16(23(24,25)26)9-
    18(8-15)31-11-14(2)27-12-
    31/h3-12H,1-2H3,(H,29,32)
    (H,30,33);
    IYUFHBXMTTXZBE-UHFFFAOYSA-N    		 Cc1cn(cn1)c2cc(cc(c2)C(F)(F)F)C(=O)Nc3cc
    c(C)c(NC(=O)c4oncc4)c3; Cc1ccc(cc1NC(=O)
    c2ccno2)NC(=O)c3cc(cc(c3)n4cc(nc4)C)C(F)
    (F)F; O=C(Nc3cc(NC(=O)c2cc(n1cc(nc1)C)cc
    (c2)C(F)(F)F)ccc3C)c4oncc4    		 N-[2-methyl-5-({[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]carbonyl}amino)phenyl]isoxazole-5-carboxamide;
    N-(2-methyl-5-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzamido)phenyl)isoxazole-5-carboxamide
    24402
    IFE    		 4 C15 H16 Cl N7 InChI=1S/C15H16ClN7/c1-21
    -13(18-15(20-21)22-8-2-3-
    9-22)7-5-12-17-14-6-4-11(
    16)10-23(14)19-12/h4-7,10
    H,2-3,8-9H2,1H3;
    PUNKGEQWLHDUQV-UHFFFAOYSA-N    		 Cn1c(nc(n1)N2CCCC2)C=Cc3nc4ccc(cn4n3)Cl;
    Cn1c(nc(n1)N2CCCC2)/C=C/c3nc4ccc(cn4n3)
    Cl; Cn1nc(nc1\C=C\c2nn3cc(Cl)ccc3n2)N4CC
    CC4; Cn1nc(nc1C=Cc2nn3cc(Cl)ccc3n2)N4CCC
    C4; Cn1nc(nc1/C=C/c1nc2ccc(Cl)cn2n1)N1CC
    CC1    		 (4R)-6-chloro-2-{(E)-2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyridine
    24403
    IFF    		 2 C53 H62 Br F N8 O5 S InChI=1S/C53H62BrFN8O5S/c
    1-31-45(69-30-56-31)34-16
    -14-33(15-17-34)39(57-47(
    65)43-28-37(64)29-61(43)4
    9(67)46(52(2,3)4)58-50(68
    )53(55)22-23-53)12-8-24-6
    0-25-20-32(21-26-60)35-18
    -19-40-42(27-35)62(36-9-5
    -6-10-36)51-59-48(66)44-3
    8(54)11-7-13-41(44)63(40)
    51/h7,11,13-19,27,30,32,3
    6-37,39,43,46,64H,5-6,8-1
    0,12,20-26,28-29H2,1-4H3,
    (H,57,65)(H,58,68)/t37-,3
    9+,43+,46-/m1/s1;
    DUPGTSRNDUFWBT-BYIGUQMMSA-N    		 Cc1c(scn1)c2ccc(cc2)C(CCCN3CCC(CC3)c4ccc
    5c(c4)N(C6=NC(=O)c7c(cccc7Br)N56)C8CCCC8
    )NC(=O)C9CC(CN9C(=O)C(C(C)(C)C)NC(=O)C1(
    CC1)F)O; Cc1c(scn1)c2ccc(cc2)[C@H](CCCN3
    CCC(CC3)c4ccc5c(c4)N(C6=NC(=O)c7c(cccc7B
    r)N56)C8CCCC8)NC(=O)[C@@H]9C[C@H](CN9C(=
    O)[C@H](C(C)(C)C)NC(=O)C1(CC1)F)O; Cc1nc
    sc1c2ccc(cc2)[CH](CCCN3CCC(CC3)c4ccc5N6c
    7cccc(Br)c7C(=O)N=C6N(C8CCCC8)c5c4)NC(=O
    )[CH]9C[CH](O)CN9C(=O)[CH](NC(=O)C%10(F)
    CC%10)C(C)(C)C; Cc1ncsc1c2ccc(cc2)[C@H](
    CCCN3CCC(CC3)c4ccc5N6c7cccc(Br)c7C(=O)N=
    C6N(C8CCCC8)c5c4)NC(=O)[C@@H]9C[C@@H](O)
    CN9C(=O)[C@@H](NC(=O)C%10(F)CC%10)C(C)(C
    )C    		 (2~{S},4~{R})-~{N}-[(1~{S})-4-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    24404
    IFG
    DB03861    		 3 C8 H16 N2 O4 InChI=1S/C8H16N2O4/c1-4(1
    2)10-8-7(14)6(13)5(3-11)2
    -9-8/h5-9,11,13-14H,2-3H2
    ,1H3,(H,10,12)/t5-,6+,7+,
    8-/m1/s1;
    IWVRQJNSUOIUFV-VGRMVHKJSA-N    		 CC(=O)NC1C(C(C(CN1)CO)O)O; O=C(NC1NCC(CO
    )C(O)C1O)C; CC(=O)N[C@H]1NC[C@H](CO)[C@H
    ](O)[C@@H]1O; CC(=O)N[C@@H]1[C@H]([C@H](
    [C@H](CN1)CO)O)O; CC(=O)N[CH]1NC[CH](CO)
    [CH](O)[CH]1O    		 (2R,3R,4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5-HYDROXYMETHYL-PIPERIDINE
    24405
    IFH    		 1 C15 H12 N6 O4 InChI=1S/C15H12N6O4/c16-1
    5-20-11-10(13(23)21-15)17
    -6-8(18-11)12(22)19-9(14(
    24)25)7-4-2-1-3-5-7/h1-6,
    9H,(H,19,22)(H,24,25)(H3,
    16,18,20,21,23);
    CKTFFRDVMHUKQB-UHFFFAOYSA-N    		 c1ccc(cc1)C(C(=O)O)NC(=O)c2cnc3c(n2)N=C(
    NC3=O)N; c1ccc(cc1)[C@H](C(=O)O)NC(=O)c2
    cnc3c(n2)N=C(NC3=O)N; NC1=Nc2nc(cnc2C(=O
    )N1)C(=O)NC(C(O)=O)c3ccccc3    		 (2R)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-2-phenyl-ethanoic acid;
    (R)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-2-phenylacetic acid
    24406
    IFI    		 4 C19 H22 N8 O3 InChI=1S/C19H22N8O3/c1-24
    -16(14(12-20-24)18(29)25-
    4-2-5-25)17(28)21-13-3-6-
    27-15(11-13)22-19(23-27)2
    6-7-9-30-10-8-26/h3,6,11-
    12H,2,4-5,7-10H2,1H3,(H,2
    1,28);
    XCQNFTGVTQAWMZ-UHFFFAOYSA-N    		 Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn4c(c3)
    nc(n4)N5CCOCC5; Cn1ncc(C(=O)N2CCC2)c1C(=
    O)Nc3ccn4nc(nc4c3)N5CCOCC5; O=C(N1CCC1)c
    1cnn(C)c1C(=O)Nc1cc2nc(nn2cc1)N1CCOCC1    		 4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-(morpholin-4-yl)[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
    24407
    IFJ    		 2 C56 H70 Br N9 O6 S InChI=1S/C56H70BrN9O6S/c1
    -33(29-63-25-21-35(22-26-
    63)38-19-20-43-45(27-38)6
    5(39-11-8-9-12-39)54-61-5
    1(69)47-41(57)13-10-14-44
    (47)66(43)54)72-31-42(36-
    15-17-37(18-16-36)48-34(2
    )58-32-73-48)59-50(68)46-
    28-40(67)30-64(46)52(70)4
    9(55(3,4)5)60-53(71)56(23
    -24-56)62(6)7/h10,13-20,2
    7,32-33,35,39-40,42,46,49
    ,67H,8-9,11-12,21-26,28-3
    1H2,1-7H3,(H,59,68)(H,60,
    71)/t33-,40-,42+,46+,49-/
    m1/s1;
    AYSNCSVZNJFPCS-JAHFJGENSA-N    		 C[C@H](CN1CCC(CC1)c2ccc3N4c5cccc(Br)c5C(
    =O)N=C4N(C6CCCC6)c3c2)OC[C@H](NC(=O)[C@@
    H]7C[C@@H](O)CN7C(=O)[C@@H](NC(=O)C8(CC8
    )N(C)C)C(C)(C)C)c9ccc(cc9)c%10scnc%10C;
    Cc1c(scn1)c2ccc(cc2)[C@H](CO[C@H](C)CN3C
    CC(CC3)c4ccc5c(c4)N(C6=NC(=O)c7c(cccc7Br
    )N56)C8CCCC8)NC(=O)[C@@H]9C[C@H](CN9C(=O
    )[C@H](C(C)(C)C)NC(=O)C1(CC1)N(C)C)O; C[
    CH](CN1CCC(CC1)c2ccc3N4c5cccc(Br)c5C(=O)
    N=C4N(C6CCCC6)c3c2)OC[CH](NC(=O)[CH]7C[C
    H](O)CN7C(=O)[CH](NC(=O)C8(CC8)N(C)C)C(C
    )(C)C)c9ccc(cc9)c%10scnc%10C; Cc1c(scn1)
    c2ccc(cc2)C(COC(C)CN3CCC(CC3)c4ccc5c(c4)
    N(C6=NC(=O)c7c(cccc7Br)N56)C8CCCC8)NC(=O
    )C9CC(CN9C(=O)C(C(C)(C)C)NC(=O)C1(CC1)N(
    C)C)O    		 (2~{S},4~{R})-~{N}-[(1~{R})-2-[(2~{R})-1-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propan-2-yl]oxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{S})-2-[[1-(dimethylamino)cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    24408
    IFK    		 1 C29 H48 O3 InChI=1S/C29H48O3/c1-20(1
    0-8-16-28(3,4)32)24-12-6-
    7-13-25-23(11-9-17-29(24,
    25)5)15-14-22-18-26(30)21
    (2)27(31)19-22/h14-15,20,
    24-27,30-32H,2,6-13,16-19
    H2,1,3-5H3/b23-15+/t20-,2
    4+,25+,26-,27-,29-/m1/s1;
    NRMYHYALZGOEHF-NTXJFZDQSA-N    		 C[CH](CCCC(C)(C)O)[CH]1CCCC[CH]2C(CCC[C]
    12C)=CC=C3C[CH](O)C(=C)[CH](O)C3; CC(CCC
    C(C)(C)O)C1CCCCC2C1(CCCC2=CC=C3CC(C(=C)C
    (C3)O)O)C; C[C@H](CCCC(C)(C)O)[C@@H]1CCC
    C[C@H]2C(/CCC[C@]12C)=C/C=C3\C[C@@H](O)C
    (=C)[C@H](O)C3; C[C@H](CCCC(C)(C)O)[C@@H
    ]1CCCC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H]
    (C(=C)[C@@H](C3)O)O)C    		 (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{R},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,8,9,9~{a}-hexahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
    24409
    IFL
    CHEMBL1213445    		 8 C6 H11 N O4 InChI=1S/C6H11NO4/c8-2-3-
    1-7-6(11)5(10)4(3)9/h3-5,
    8-10H,1-2H2,(H,7,11)/t3-,
    4-,5+/m1/s1;
    ARBXEMIAJIJEQI-WDCZJNDASA-N    		 O=C1NCC(CO)C(O)C1O; C1C(C(C(C(=O)N1)O)O)
    CO; OC[CH]1CNC(=O)[CH](O)[CH]1O; OC[C@H]
    1CNC(=O)[C@@H](O)[C@@H]1O; C1[C@@H]([C@H
    ]([C@@H](C(=O)N1)O)O)CO    		 (3S,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PIPERIDIN-2-ONE;
    ISOFAGOMINE LACTAM
    24410
    IFM
    CHEMBL206468
    DB04545
    ZINC000003813668    		 48 C6 H13 N O3 InChI=1S/C6H13NO3/c8-3-4-
    1-7-2-5(9)6(4)10/h4-10H,1
    -3H2/t4-,5-,6-/m1/s1;
    QPYJXFZUIJOGNX-HSUXUTPPSA-N    		 OC[CH]1CNC[CH](O)[CH]1O; C1[C@@H]([C@H](
    [C@@H](CN1)O)O)CO; OC1C(CO)CNCC1O; OC[C@
    H]1CNC[C@@H](O)[C@@H]1O; C1C(C(C(CN1)O)O
    )CO    		 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE;
    Afegostat;
    isofagomine;
    (3R,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-3,4-DIOL
    24411
    IFN    		 4 C24 H20 Br N5 O4 InChI=1S/C24H20BrN5O4/c1-
    30-10-14(25)7-17(24(30)33
    )23(32)29-18-9-20-19(8-16
    (18)22(31)26-15-11-34-12-
    15)27-21(28-20)13-5-3-2-4
    -6-13/h2-10,15H,11-12H2,1
    H3,(H,26,31)(H,27,28)(H,2
    9,32);
    WXPYFTHDDRZTRR-UHFFFAOYSA-N    		 CN1C=C(C=C(C1=O)C(=O)Nc2cc3c(cc2C(=O)NC4
    COC4)[nH]c(n3)c5ccccc5)Br; O=C(NC1COC1)c
    1cc2[NH]c(nc2cc1NC(=O)C1=CC(Br)=CN(C)C1=
    O)c1ccccc1; CN1C=C(Br)C=C(C(=O)Nc2cc3nc(
    [nH]c3cc2C(=O)NC4COC4)c5ccccc5)C1=O    		 5-[(5-bromo-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)amino]-N-(oxetan-3-yl)-2-phenyl-1H-benzimidazole-6-carboxamide
    24412
    IFO    		 1 C23 H24 F2 N2 O7 S InChI=1S/C23H24F2N2O7S/c1
    -23(2,35(31)32)21(22(30)3
    4-13-15-8-9-16(24)10-19(1
    5)25)26-11-17(12-28)27-20
    (29)14-33-18-6-4-3-5-7-18
    /h3-12,21,26H,13-14H2,1-2
    H3,(H,27,29)(H,31,32)/b17
    -11-/t21-/m0/s1;
    YLWXTKUTNLREPM-LRJKXPEMSA-N    		 CC(C)([CH](NC=C(NC(=O)COc1ccccc1)C=O)C(=
    O)OCc2ccc(F)cc2F)[S](O)=O; CC(C)([C@H](C
    (=O)OCc1ccc(cc1F)F)N/C=C(/C=O)\NC(=O)COc
    2ccccc2)S(=O)O; CC(C)([C@@H](N\C=C(NC(=O
    )COc1ccccc1)\C=O)C(=O)OCc2ccc(F)cc2F)[S]
    (O)=O; CC(C)(C(C(=O)OCc1ccc(cc1F)F)NC=C(
    C=O)NC(=O)COc2ccccc2)S(=O)O    		 (3S)-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(Z)-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid;
    penicillin derivative (open form)
    24413
    IFP
    DB02885    		 9 C6 H4 F3 N3 InChI=1S/C6H4F3N3/c1-3-2-
    11-5(6(7,8)9)12-4(3)10/h2
    ,10H,1H2;
    YKFRUALXTUDSBW-UHFFFAOYSA-N    		 FC(F)(F)C1=NC(=N)C(=C)C=N1; FC(F)(F)C=1N
    =CC(=C)/C(=[N@H])N=1; C=C1C=NC(=NC1=N)C(
    F)(F)F    		 2-TRIFLUOROMETHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMINE;
    4-IMINO-5-METHIDYL-2-TRIFLUOROMETHYLPYRIMIDINE
    24414
    IFQ
    CHEMBL4789697    		 2 C17 H16 N6 O4 InChI=1S/C17H16N6O4/c18-1
    7-22-13-12(15(25)23-17)19
    -8-11(20-13)14(24)21-10(1
    6(26)27)7-6-9-4-2-1-3-5-9
    /h1-5,8,10H,6-7H2,(H,21,2
    4)(H,26,27)(H3,18,20,22,2
    3,25)/t10-/m0/s1;
    CHPGDIWMRACXGP-JTQLQIEISA-N    		 c1ccc(cc1)CC[C@@H](C(=O)O)NC(=O)c2cnc3c(
    n2)N=C(NC3=O)N; NC1=Nc2nc(cnc2C(=O)N1)C(
    =O)N[CH](CCc3ccccc3)C(O)=O; NC1=Nc2nc(cn
    c2C(=O)N1)C(=O)N[C@@H](CCc3ccccc3)C(O)=O
    ; c1ccc(cc1)CCC(C(=O)O)NC(=O)c2cnc3c(n2)
    N=C(NC3=O)N    		 (2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-4-phenyl-butanoic acid;
    (S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-4-phenylbutanoic acid
    24415
    IFR
    CHEMBL3975467    		 4 C17 H24 N8 InChI=1S/C17H24N8/c1-11-1
    2(2)18-13(3)25-16(11)19-1
    4(21-25)7-8-15-20-17(22-2
    3(15)4)24-9-5-6-10-24/h5-
    10H2,1-4H3;
    GSUJGEYMUQOWQA-UHFFFAOYSA-N    		 Cc1c(nc(n2c1nc(n2)CCc3nc(nn3C)N4CCCC4)C)
    C; Cn1nc(nc1CCc1nc2c(C)c(C)nc(C)n2n1)N1C
    CCC1; Cn1nc(nc1CCc2nn3c(C)nc(C)c(C)c3n2)
    N4CCCC4    		 (4R)-5,7,8-trimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine
    24416
    IFS
    CHEMBL1173337
    ZINC000053296834    		 1 C13 H21 O3 P S InChI=1S/C13H21O3PS/c1-10
    (2)15-17(14,16-11(3)4)13-
    8-6-5-7-12(13)9-18/h5-8,1
    0-11,18H,9H2,1-4H3;
    JFZVPWMZPZJUTE-UHFFFAOYSA-N    		 CC(C)OP(=O)(c1ccccc1CS)OC(C)C; O=P(OC(C)
    C)(OC(C)C)c1ccccc1CS; CC(C)O[P](=O)(OC(C
    )C)c1ccccc1CS    		 bis(1-methylethyl) [2-(sulfanylmethyl)phenyl]phosphonate;
    Diisopropyl 2-(sulfanylmethyl)phenylphosphonate
    24417
    IFT    		 3 C20 H22 N4 O2 InChI=1S/C20H22N4O2/c1-12
    -19(22-13(2)21-12)15-9-7-
    14(8-10-15)11-18(25)23-20
    -16-5-3-4-6-17(16)26-24-2
    0/h7-10H,3-6,11H2,1-2H3,(
    H,21,22)(H,23,24,25);
    UAGJJYCCNWOONA-UHFFFAOYSA-N    		 Cc1[nH]c(c(C)n1)c2ccc(CC(=O)Nc3noc4CCCCc
    34)cc2; Cc1c([nH]c(n1)C)c2ccc(cc2)CC(=O)
    Nc3c4c(on3)CCCC4    		 2-[4-(2,4-dimethyl-1~{H}-imidazol-5-yl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide
    24418
    IFU    		 1 C28 H48 O3 InChI=1S/C28H48O3/c1-20(9
    -7-15-27(2,3)31)25-11-5-6
    -12-26-22(10-8-16-28(25,2
    6)4)14-13-21-17-23(29)19-
    24(30)18-21/h13-14,20,23-
    26,29-31H,5-12,15-19H2,1-
    4H3/b22-14+/t20-,23-,24-,
    25+,26+,28-/m1/s1;
    XEWIJHYWJALCQQ-UBGSZRSCSA-N    		 C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@@H]\2[C
    @@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)
    C; C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@H]2C
    (/CCC[C@]12C)=C/[CH]=[C@]3C[C@@H](O)[CH2
    ][C@H](O)C3; C[CH](CCCC(C)(C)O)[CH]1CCCC
    [CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH2
    ][CH](O)C3; CC(CCCC(C)(C)O)C1CCCCC2C1(CC
    CC2=CC=C3CC(CC(C3)O)O)C    		 (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]cyclohexane-1,3-diol
    24419
    IFV
    CHEMBL3956406    		 4 C15 H18 Cl N7 InChI=1S/C15H18ClN7/c1-21
    -13(18-15(20-21)22-8-2-3-
    9-22)7-5-12-17-14-6-4-11(
    16)10-23(14)19-12/h4,6,10
    H,2-3,5,7-9H2,1H3;
    JWWFKKRFLPBIRO-UHFFFAOYSA-N    		 Cn1nc(nc1CCc1nc2ccc(Cl)cn2n1)N1CCCC1; Cn
    1c(nc(n1)N2CCCC2)CCc3nc4ccc(cn4n3)Cl; Cn
    1nc(nc1CCc2nn3cc(Cl)ccc3n2)N4CCCC4    		 (4R)-6-chloro-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyridine
    24420
    IFW    		 1 C20 H28 N6 O5 InChI=1S/C20H28N6O5/c1-13
    (2)10-16(20(29)24-30)19(2
    8)21-8-9-26-11-15(23-25-2
    6)12-31-18-7-5-4-6-17(18)
    22-14(3)27/h4-7,11,13,16,
    30H,8-10,12H2,1-3H3,(H,21
    ,28)(H,22,27)(H,24,29)/t1
    6-/m1/s1;
    OJABORXYWINGBT-MRXNPFEDSA-N    		 CC(C)CC(C(=O)NCCn1cc(nn1)COc2ccccc2NC(=O
    )C)C(=O)NO; CC(C)C[CH](C(=O)NO)C(=O)NCCn
    1cc(COc2ccccc2NC(C)=O)nn1; CC(C)C[C@@H](
    C(=O)NO)C(=O)NCCn1cc(COc2ccccc2NC(C)=O)n
    n1; CC(C)C[C@H](C(=O)NCCn1cc(nn1)COc2ccc
    cc2NC(=O)C)C(=O)NO    		 (2~{R})-~{N}-[2-[4-[(2-acetamidophenoxy)methyl]-1,2,3-triazol-1-yl]ethyl]-2-(2-methylpropyl)-~{N}'-oxidanyl-propanediamide
    24421
    IFX    		 2 C16 H16 N6 O3 InChI=1S/C16H16N6O3/c17-1
    6-21-13-12(15(25)22-16)18
    -7-11(20-13)14(24)19-10(8
    -23)6-9-4-2-1-3-5-9/h1-5,
    7,10,23H,6,8H2,(H,19,24)(
    H3,17,20,21,22,25)/t10-/m
    0/s1;
    KWFPHGVJBSZTTG-JTQLQIEISA-N    		 c1ccc(cc1)CC(CO)NC(=O)c2cnc3c(n2)N=C(NC3
    =O)N; c1ccc(cc1)C[C@@H](CO)NC(=O)c2cnc3c
    (n2)N=C(NC3=O)N; NC1=Nc2nc(cnc2C(=O)N1)C
    (=O)N[C@H](CO)Cc3ccccc3; NC1=Nc2nc(cnc2C
    (=O)N1)C(=O)N[CH](CO)Cc3ccccc3    		 2-azanyl-4-oxidanylidene-N-[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]-3H-pteridine-7-carboxamide;
    (S)-2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-4-oxo-3,4-dihydropteridine-7-carboxamide
    24422
    IFY    		 4 C21 H20 N4 InChI=1S/C21H20N4/c1-15-1
    7(23-19-11-7-6-10-18(19)2
    2-15)12-13-21-24-20(14-25
    (21)2)16-8-4-3-5-9-16/h3-
    11,14H,12-13H2,1-2H3;
    UAOCQIAPVSVHRD-UHFFFAOYSA-N    		 Cn1cc(nc1CCc1nc2ccccc2nc1C)c1ccccc1; Cc1
    c(nc2ccccc2n1)CCc3nc(cn3C)c4ccccc4; Cn1c
    c(nc1CCc2nc3ccccc3nc2C)c4ccccc4    		 2-methyl-3-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]quinoxaline
    24423
    IFZ
    CHEMBL5192389    		 2 C6 H6 Br N5 InChI=1S/C6H6BrN5/c1-8-6-
    4-3(9-2-10-6)5(7)12-11-4/
    h2H,1H3,(H,11,12)(H,8,9,1
    0);
    AOVWLHFPQGGIAW-UHFFFAOYSA-N    		 CNc1ncnc2c(Br)[nH]nc12; CNc1c2c(c([nH]n2
    )Br)ncn1    		 3-bromanyl-~{N}-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
    24424
    IG
    ZINC000013544314    		 0 C10 H14 N5 O8 P InChI=1S/C10H14N5O8P/c11-
    7-4-8(14-10(18)13-7)15(2-
    12-4)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-/m1/s1;
    CGCGQFDYTLYDPF-UUOKFMHZSA-N    		 NC1=C2N=CN([CH]3O[CH](CO[P](O)(O)=O)[CH]
    (O)[CH]3O)C2=NC(=O)N1; O=C3N=C1C(N=CN1C2
    OC(C(O)C2O)COP(=O)(O)O)=C(N)N3; C1=NC2=C
    (NC(=O)N=C2N1C3C(C(C(O3)COP(=O)(O)O)O)O)
    N; C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@
    @H]([C@H](O3)COP(=O)(O)O)O)O)N; NC1=C2N=
    CN([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)
    [C@H]3O)C2=NC(=O)N1    		 ISOGUANOSINE-5'-MONOPHOSPHATE
    24425
    IG0    		 1 C29 H50 O3 InChI=1S/C29H50O3/c1-20(1
    0-8-16-28(3,4)32)24-12-6-
    7-13-25-23(11-9-17-29(24,
    25)5)15-14-22-18-26(30)21
    (2)27(31)19-22/h14-15,20-
    21,24-27,30-32H,6-13,16-1
    9H2,1-5H3/b22-14-,23-15+/
    t20-,21-,24+,25+,26-,27-,
    29-/m1/s1;
    AVNUSPMNPZNONM-DHXJDUGVSA-N    		 CC1[C@@H](CC(=C/C=C/2\CCC[C@]3([C@H]2CCC
    C[C@H]3[C@H](C)CCCC(C)(C)O)C)C[C@H]1O)O;
    C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@H]2C(/
    CCC[C@]12C)=C/[CH]=[C@]3C[C@@H](O)[CH](C
    )[C@H](O)C3; C[CH](CCCC(C)(C)O)[CH]1CCCC
    [CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH]
    (C)[CH](O)C3; CC1C(CC(=CC=C2CCCC3(C2CCCC
    C3C(C)CCCC(C)(C)O)C)CC1O)O    		 (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{R},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,8,9,9~{a}-hexahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methyl-cyclohexane-1,3-diol
    24426
    IG1    		 4 C18 H19 N7 O2 InChI=1S/C18H19N7O2/c1-23
    -15(10-14(22-23)13-6-3-4-
    7-19-13)21-17(26)16-12(11
    -20-24(16)2)18(27)25-8-5-
    9-25/h3-4,6-7,10-11H,5,8-
    9H2,1-2H3,(H,21,26);
    NSPOMBFWRXNIDE-UHFFFAOYSA-N    		 Cn1nc(cc1NC(=O)c1c(cnn1C)C(=O)N1CCC1)c1n
    cccc1; Cn1c(cc(n1)c2ccccn2)NC(=O)c3c(cnn
    3C)C(=O)N4CCC4; Cn1ncc(C(=O)N2CCC2)c1C(=
    O)Nc3cc(nn3C)c4ccccn4    		 4-(azetidine-1-carbonyl)-1-methyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-1H-pyrazole-5-carboxamide
    24427
    IG2    		 25 C6 H11 N2 O6 P InChI=1S/C6H11N2O6P/c9-5(
    2-14-15(11,12)13)6(10)4-1
    -7-3-8-4/h1,3,5-6,9-10H,2
    H2,(H,7,8)(H2,11,12,13)/t
    5-,6-/m0/s1;
    HFYBTHCYPKEDQQ-WDSKDSINSA-N    		 c1c([nH]cn1)C(C(COP(=O)(O)O)O)O; c1c([nH
    ]cn1)[C@@H]([C@H](COP(=O)(O)O)O)O; O[CH]
    (CO[P](O)(O)=O)[CH](O)c1[nH]cnc1; O[C@@H
    ](CO[P](O)(O)=O)[C@@H](O)c1[nH]cnc1; O=P
    (O)(O)OCC(O)C(O)c1cncn1    		 (2S,3S)-2,3-dihydroxy-3-(1H-imidazol-5-yl)propyl dihydrogen phosphate
    24428
    IG3    		 1 C26 H23 N7 O4 S3 InChI=1S/C26H23N7O4S3/c1-
    40(36,37)32-19-9-5-8-18(1
    4-19)20-15-38-25(29-20)30
    -21(34)16-39-26-31-23-22(
    27-11-12-28-23)24(35)33(2
    6)13-10-17-6-3-2-4-7-17/h
    2-9,11-12,14-15,32H,10,13
    ,16H2,1H3,(H,29,30,34);
    ZQUVBPXCXCKORU-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1cccc(c1)c2csc(n2)NC(=O)CSC3
    =Nc4c(nccn4)C(=O)N3CCc5ccccc5; C[S](=O)(
    =O)Nc1cccc(c1)c2csc(NC(=O)CSC3=Nc4nccnc4
    C(=O)N3CCc5ccccc5)n2    		 ~{N}-[4-[3-(methylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide
    24429
    IG5    		 1 C31 H52 O4 InChI=1S/C31H52O4/c1-22(1
    0-7-17-30(2,3)35)26-13-5-
    6-14-27-24(11-8-18-31(26,
    27)4)16-15-23-20-28(33)25
    (12-9-19-32)29(34)21-23/h
    12,15-16,22,26-29,32-35H,
    5-11,13-14,17-21H2,1-4H3/
    b23-15-,24-16+,25-12+/t22
    -,26+,27+,28-,29-,31-/m1/
    s1;
    UMSSGYONEBAMGL-DNSSBSRKSA-N    		 C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@H]2C(/C
    CC[C@]12C)=C/C=C3/C[C@@H](O)\C(=C/CCO)[C
    @H](O)C3; C[CH](CCCC(C)(C)O)[CH]1CCCC[CH
    ]2C(CCC[C]12C)=CC=C3C[CH](O)C(=CCCO)[CH]
    (O)C3; CC(CCCC(C)(C)O)C1CCCCC2C1(CCCC2=C
    C=C3CC(C(=CCCO)C(C3)O)O)C; C[C@H](CCCC(C
    )(C)O)[C@@H]1CCCC[C@@H]\2[C@@]1(CCC/C2=C
    \C=C3C[C@H](C(=CCCO)[C@@H](C3)O)O)C    		 (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-(3-oxidanylpropylidene)cyclohexane-1,3-diol
    24430
    IG6    		 4 C20 H18 F3 N5 InChI=1S/C20H18F3N5/c1-13
    -19(20(21,22)23)25-18-11-
    9-15(26-28(13)18)8-10-17-
    24-16(12-27(17)2)14-6-4-3
    -5-7-14/h3-7,9,11-12H,8,1
    0H2,1-2H3;
    KCTAYNOHWHMWOI-UHFFFAOYSA-N    		 Cn1cc(nc1CCc2ccc3nc(c(C)n3n2)C(F)(F)F)c4
    ccccc4; FC(F)(F)c1nc2ccc(nn2c1C)CCc1nc(c
    n1C)c1ccccc1; Cc1c(nc2n1nc(cc2)CCc3nc(cn
    3C)c4ccccc4)C(F)(F)F    		 (4S)-3-methyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
    24431
    IG7    		 3 C54 H104 N2 O6 S InChI=1S/C54H104N2O6S/c1-
    4-7-10-13-16-19-22-25-28-
    31-34-37-40-43-51(57)56-5
    0(54(55)60)48-63-47-49(62
    -53(59)45-42-39-36-33-30-
    27-24-21-18-15-12-9-6-3)4
    6-61-52(58)44-41-38-35-32
    -29-26-23-20-17-14-11-8-5
    -2/h49-50H,4-48H2,1-3H3,(
    H2,55,60)(H,56,57)/t49-,5
    0+/m0/s1;
    YHUVNRUCZVBSAB-LOYCUKJKSA-N    		 CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCC
    CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N;
    CCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@H](COC
    (=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
    C)C(N)=O; CCCCCCCCCCCCCCCC(=O)N[C@H](CSC
    [C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCC
    CCCCCCCCCC)C(=O)N; CCCCCCCCCCCCCCCC(=O)N
    [CH](CSC[CH](COC(=O)CCCCCCCCCCCCCCC)OC(=
    O)CCCCCCCCCCCCCCC)C(N)=O    		 [(2~{S})-3-[(2~{S})-3-azanyl-2-(hexadecanoylamino)-3-oxidanylidene-propyl]sulfanyl-2-hexadecanoyloxy-propyl] hexadecanoate
    24432
    IG8    		 0 C10 H20 O3 InChI=1S/C10H20O3/c1-2-3-
    4-5-6-7-9(11)8-10(12)13/h
    9,11H,2-8H2,1H3,(H,12,13)
    /t9-/m1/s1;
    FYSSBMZUBSBFJL-SECBINFHSA-N    		 CCCCCCC[C@@H](O)CC(O)=O; CCCCCCC[C@H](CC
    (=O)O)O; CCCCCCC[CH](O)CC(O)=O; CCCCCCCC
    (CC(=O)O)O    		 (3~{R})-3-oxidanyldecanoic acid
    24433
    IG9    		 4 C21 H19 N7 O2 InChI=1S/C21H19N7O2/c1-26
    -19(15(11-23-26)21(30)27-
    9-4-10-27)20(29)25-17-12-
    28(13-22-17)18-8-7-14-5-2
    -3-6-16(14)24-18/h2-3,5-8
    ,11-13H,4,9-10H2,1H3,(H,2
    5,29);
    HLOIHBUUYVDORH-UHFFFAOYSA-N    		 O=C(c1cnn(C)c1C(=O)Nc1cn(cn1)c1ccc2ccccc
    2n1)N1CCC1; Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc
    3cn(cn3)c4ccc5ccccc5n4; Cn1c(c(cn1)C(=O)
    N2CCC2)C(=O)Nc3cn(cn3)c4ccc5ccccc5n4    		 4-(azetidine-1-carbonyl)-1-methyl-N-[1-(quinolin-2-yl)-1H-imidazol-4-yl]-1H-pyrazole-5-carboxamide
    24434
    IGA
    CHEMBL506639
    ZINC000084403374    		 1 C5 H5 N5 O InChI=1S/C5H5N5O/c6-3-2-4
    (8-1-7-2)10-5(11)9-3/h1H,
    (H4,6,7,8,9,10,11);
    DRAVOWXCEBXPTN-UHFFFAOYSA-N    		 c1[nH]c2c(n1)NC(=O)N=C2N; NC1=NC(=O)Nc2n
    c[nH]c12; O=C2N=C(c1c(ncn1)N2)N    		 6-amino-3,7-dihydro-2H-purin-2-one;
    Isoguanine
    24435
    IGB
    ZINC000059222212    		 2 C6 H F11 O3 InChI=1S/C6HF11O3/c7-2(1(
    18)19,4(10,11)12)20-6(16,
    17)3(8,9)5(13,14)15/h(H,1
    8,19)/t2-/m0/s1;
    CSEBNABAWMZWIF-REOHCLBHSA-N    		 C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)
    F)F)O; OC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)
    (F)F)C(F)(F)F; C(=O)([C@@](C(F)(F)F)(OC(
    C(C(F)(F)F)(F)F)(F)F)F)O; OC(=O)[C](F)(O
    C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F    		 (2R)-2,3,3,3-tetrakis(fluoranyl)-2-[1,1,2,2,3,3,3-heptakis(fluoranyl)propoxy]propanoic acid;
    2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoic acid
    24436
    IGC    		 2 C44 H81 N O18 InChI=1S/C44H81NO18/c1-3-
    5-7-9-10-11-12-13-14-15-1
    6-18-19-21-28(49)27(45-32
    (50)22-20-17-8-6-4-2)26-5
    8-42-38(56)36(54)40(31(25
    -48)61-42)62-44-39(57)41(
    34(52)30(24-47)60-44)63-4
    3-37(55)35(53)33(51)29(23
    -46)59-43/h19,21,27-31,33
    -44,46-49,51-57H,3-18,20,
    22-26H2,1-2H3,(H,45,50)/b
    21-19+/t27-,28+,29?,30+,3
    1+,33?,34-,35?,36+,37?,38
    +,39+,40+,41-,42+,43?,44-
    /m0/s1;
    RWHPBLFPAUXKDB-WOYQYECOSA-N    		 CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC
    2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)
    O)O)O)NC(=O)CCCCCCC)O; CCCCCCCCCCCCCC=C[
    CH](O)[CH](CO[CH]1O[CH](CO)[CH](O[CH]2O[
    CH](CO)[CH](O)[CH](OC3OC(CO)C(O)C(O)C3O)
    [CH]2O)[CH](O)[CH]1O)NC(=O)CCCCCCC; CCCC
    CCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[
    C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O
    )[C@H](OC3OC(CO)C(O)C(O)C3O)[C@H]2O)[C@H
    ](O)[C@H]1O)NC(=O)CCCCCCC; CCCCCCCCCCCCC
    /C=C/[C@H]([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)OC3C(C(C(C(O3)CO)O)O)O)
    O)O)O)NC(=O)CCCCCCC)O; O=C(NC(COC3OC(C(O
    C2OC(CO)C(O)C(OC1OC(CO)C(O)C(O)C1O)C2O)C
    (O)C3O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCC    		 N-[(1S,2R,3E)-1-({[ALPHA-D-GALACTOPYRANOSYL-(1->3)-BETA-D-GALACTOPYRANOSYL-(1->4)-BETA-D-GLUCOPYRANOSYL]OXY}METHYL)-2-H YDROXYHEPTADEC-3-EN-1-YL]OCTANAMIDE;
    ISOGLOBOTRIHEXOSYLCERAMIDE
    24437
    IGD
    CHEMBL372199
    ZINC000100420057    		 1 C19 H17 Cl F5 N O4 S2 InChI=1S/C19H17ClF5NO4S2/
    c20-12-1-4-15(5-2-12)31(2
    7,28)18(16-11-13(21)3-6-1
    7(16)22)9-7-14(8-10-18)26
    -32(29,30)19(23,24)25/h1-
    6,11,14,26H,7-10H2/t14-,1
    8+;
    WDZVWDXOIGQJIO-UJKQEGAGSA-N    		 Fc1ccc(F)c(c1)[C@]2(CC[C@@H](CC2)N[S](=O
    )(=O)C(F)(F)F)[S](=O)(=O)c3ccc(Cl)cc3; F
    c1ccc(F)c(c1)[C]2(CC[CH](CC2)N[S](=O)(=O
    )C(F)(F)F)[S](=O)(=O)c3ccc(Cl)cc3; c1cc(
    ccc1S(=O)(=O)C2(CCC(CC2)NS(=O)(=O)C(F)(F
    )F)c3cc(ccc3F)F)Cl    		 ~{N}-[4-[2,5-bis(fluoranyl)phenyl]-4-(4-chlorophenyl)sulfonyl-cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide
    24438
    IGE    		 4 C20 H17 N3 O2 InChI=1S/C20H17N3O2/c1-13
    -17(22-18(21-13)14-7-3-2-
    4-8-14)11-12-23-19(24)15-
    9-5-6-10-16(15)20(23)25/h
    2-10H,11-12H2,1H3,(H,21,2
    2);
    BIDCGVLZDMVKQX-UHFFFAOYSA-N    		 Cc1nc([nH]c1CCN2C(=O)c3ccccc3C2=O)c4cccc
    c4; Cc1c([nH]c(n1)c2ccccc2)CCN3C(=O)c4cc
    ccc4C3=O; Cc1nc([NH]c1CCN1C(=O)c2ccccc2C
    1=O)c1ccccc1    		 2-[2-(4-methyl-2-phenyl-1H-imidazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione
    24439
    IGF    		 4 C7 H11 N O2 S2 InChI=1S/C7H11NO2S2/c1-5-
    4-7(6(2)11-5)12(9,10)8-3/
    h4,8H,1-3H3;
    MQZNMDAQVFXGMG-UHFFFAOYSA-N    		 CN[S](=O)(=O)c1cc(C)sc1C; Cc1cc(c(s1)C)S
    (=O)(=O)NC    		 N,2,5-trimethyl-3-thiophenesulfonamide
    24440
    IGI    		 4 C18 H24 N6 InChI=1S/C18H24N6/c1-12-1
    0-19-13(2)18-21-16(22-24(
    12)18)8-9-17-20-15(11-23(
    17)3)14-6-4-5-7-14/h10-11
    ,14H,4-9H2,1-3H3;
    IHMORQYQBFBCKC-UHFFFAOYSA-N    		 Cn1cc(nc1CCc1nc2c(C)ncc(C)n2n1)C1CCCC1;
    Cn1cc(nc1CCc2nn3c(C)cnc(C)c3n2)C4CCCC4;
    Cc1cnc(c2n1nc(n2)CCc3nc(cn3C)C4CCCC4)C    		 (4S)-2-[2-(4-cyclopentyl-1-methyl-1H-imidazol-2-yl)ethyl]-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine
    24441
    IGJ
    CHEMBL5170489    		 1 C20 H20 F N7 O InChI=1S/C20H20FN7O/c1-11
    -6-15-12(4-3-5-23-15)7-14
    (11)25-19-24-10-17-18(26-
    19)28(20(29)27(17)2)16-9-
    22-8-13(16)21/h3-7,10,13,
    16,22H,8-9H2,1-2H3,(H,24,
    25,26)/t13-,16-/m1/s1;
    VHGGSMHLKWIQAF-CZUORRHYSA-N    		 Cc1cc2c(cccn2)cc1Nc3ncc4c(n3)N(C(=O)N4C)
    C5CNCC5F; Cc1cc2c(cccn2)cc1Nc3ncc4c(n3)N
    (C(=O)N4C)[C@@H]5CNC[C@H]5F; CN1C(=O)N([
    CH]2CNC[CH]2F)c3nc(Nc4cc5cccnc5cc4C)ncc1
    3; CN1C(=O)N([C@@H]2CNC[C@H]2F)c3nc(Nc4c
    c5cccnc5cc4C)ncc13    		 9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
    24442
    IGL
    CHEMBL434785
    DB04061
    ZINC000006117201    		 0 C11 H13 N O2 InChI=1S/C11H13NO2/c12-10
    (11(13)14)9-5-7-3-1-2-4-8
    (7)6-9/h1-4,9-10H,5-6,12H
    2,(H,13,14)/t10-/m1/s1;
    GUDHMDVRURNAHL-SNVBAGLBSA-N    		 N[CH](C1Cc2ccccc2C1)C(O)=O; N[C@H](C1Cc2
    ccccc2C1)C(O)=O; O=C(O)C(N)C2Cc1ccccc1C2
    ; c1ccc2c(c1)CC(C2)C(C(=O)O)N; c1ccc2c(c
    1)CC(C2)[C@H](C(=O)O)N    		 ALPHA-AMINO-2-INDANACETIC ACID
    24443
    IGM
    CHEMBL2408268
    ZINC000096913648    		 1 C26 H24 Cl2 N4 O5 S2 InChI=1S/C26H24Cl2N4O5S2/
    c27-21-12-22(28)24(39(35,
    36)32-7-9-37-10-8-32)11-1
    9(21)25(34)30-26-20(13-29
    )18-5-6-31(15-23(18)38-26
    )14-16-1-3-17(33)4-2-16/h
    1-4,11-12,33H,5-10,14-15H
    2,(H,30,34);
    VSLIZFRORGVSOU-UHFFFAOYSA-N    		 Oc1ccc(CN2CCc3c(C2)sc(NC(=O)c4cc(c(Cl)cc
    4Cl)[S](=O)(=O)N5CCOCC5)c3C#N)cc1; O=S(=
    O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c
    (c3C#N)CCN(C4)Cc5ccc(O)cc5; c1cc(ccc1CN2
    CCc3c(sc(c3C#N)NC(=O)c4cc(c(cc4Cl)Cl)S(=
    O)(=O)N5CCOCC5)C2)O    		 2,4-bis(chloranyl)-N-[3-cyano-6-[(4-hydroxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-morpholin-4-ylsulfonyl-benzamide
    24444
    IGN
    CHEMBL114715
    ZINC000003794149    		 2 C21 H38 N6 O4 InChI=1S/C21H38N6O4/c22-2
    1(23)25-11-6-10-24-19(30)
    17-9-4-5-12-27(17)20(31)1
    6(26-14-18(28)29)13-15-7-
    2-1-3-8-15/h15-17,26H,1-1
    4H2,(H,24,30)(H,28,29)(H4
    ,22,23,25)/t16-,17+/m1/s1;
    CDPROXZBMHOBTQ-SJORKVTESA-N    		 C1CCC(CC1)CC(C(=O)N2CCCCC2C(=O)NCCCNC(=N
    )N)NCC(=O)O; O=C(N1C(C(=O)NCCCNC(=[N@H])
    N)CCCC1)C(NCC(=O)O)CC2CCCCC2; NC(=N)NCCC
    NC(=O)[CH]1CCCCN1C(=O)[CH](CC2CCCCC2)NCC
    (O)=O; C1CCC(CC1)C[C@H](C(=O)N2CCCC[C@H]
    2C(=O)NCCCNC(=N)N)NCC(=O)O; NC(=N)NCCCNC
    (=O)[C@@H]1CCCCN1C(=O)[C@@H](CC2CCCCC2)N
    CC(O)=O    		 {[(1R)-2-((2S)-2-{[(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)AMINO]CARBONYL}PIPERIDINYL)-1-(CYCLOHEXYLMETHYL)-2-OXOETHYL]AMINO}ACETIC ACID;
    INOGATRAN (ASTRA-ZENECA)
    24445
    IGO
    CHEMBL3912952    		 4 C17 H24 N8 InChI=1S/C17H24N8/c1-11-1
    3(3)25-16(12(2)18-11)19-1
    4(21-25)7-8-15-20-17(22-2
    3(15)4)24-9-5-6-10-24/h5-
    10H2,1-4H3;
    OLLMHJKEIBORDO-UHFFFAOYSA-N    		 Cn1nc(nc1CCc1nc2c(C)nc(C)c(C)n2n1)N1CCCC
    1; Cn1nc(nc1CCc2nn3c(C)c(C)nc(C)c3n2)N4C
    CCC4; Cc1c(n2c(c(n1)C)nc(n2)CCc3nc(nn3C)
    N4CCCC4)C    		 (4S)-5,6,8-trimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine
    24446
    IGP
    DB04143    		 7 C11 H14 N O6 P InChI=1S/C11H14NO6P/c13-1
    0(6-18-19(15,16)17)11(14)
    8-5-12-9-4-2-1-3-7(8)9/h1
    -5,10-14H,6H2,(H2,15,16,1
    7)/t10-,11+/m1/s1;
    NQEQTYPJSIEPHW-MNOVXSKESA-N    		 c1ccc2c(c1)c(c[nH]2)C(C(COP(=O)(O)O)O)O;
    O[CH](CO[P](O)(O)=O)[CH](O)c1c[nH]c2ccc
    cc12; c1ccc2c(c1)c(c[nH]2)[C@@H]([C@@H](
    COP(=O)(O)O)O)O; O[C@H](CO[P](O)(O)=O)[C
    @@H](O)c1c[nH]c2ccccc12; O=P(O)(O)OCC(O)
    C(O)c2c1ccccc1nc2    		 INDOLE-3-GLYCEROL PHOSPHATE
    24447
    IGQ    		 3 C16 H16 N2 O2 InChI=1S/C16H16N2O2/c19-1
    6(13-9-10-5-1-2-6-11(10)1
    3)17-15-12-7-3-4-8-14(12)
    20-18-15/h1-2,5-6,13H,3-4
    ,7-9H2,(H,17,18,19)/t13-/
    m1/s1;
    TVCMRADHQQGKOS-CYBMUJFWSA-N    		 c1ccc2c(c1)C[C@H]2C(=O)Nc3c4c(on3)CCCC4;
    O=C(Nc1noc2CCCCc12)[C@@H]3Cc4ccccc34; O
    =C(Nc1noc2CCCCc12)[CH]3Cc4ccccc34; c1ccc
    2c(c1)CC2C(=O)Nc3c4c(on3)CCCC4    		 (7~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
    24448
    IGS    		 4 C32 H28 F2 N8 O4 S InChI=1S/C32H28F2N8O4S/c1
    -2-28(43)35-14-7-15-46-32
    -24-17-22(18-36-31(24)38-
    39-32)27-19-42(41-37-27)3
    0-25(33)12-13-26(29(30)34
    )40-47(44,45)23-11-6-10-2
    1(16-23)20-8-4-3-5-9-20/h
    3-6,8-13,16-19,40H,2,7,14
    -15H2,1H3,(H,35,43)(H,36,
    38,39);
    CWIXDXZUNUCBPW-UHFFFAOYSA-N    		 CCC(=O)NCCCOc1n[nH]c2ncc(cc12)c3cn(nn3)c
    4c(F)ccc(N[S](=O)(=O)c5cccc(c5)c6ccccc6)
    c4F; CCC(=O)NCCCOc1c2cc(cnc2[nH]n1)c3cn(
    nn3)c4c(ccc(c4F)NS(=O)(=O)c5cccc(c5)c6cc
    ccc6)F    		 ~{N}-[3-[[5-[1-[2,6-bis(fluoranyl)-3-[(3-phenylphenyl)sulfonylamino]phenyl]-1,2,3-triazol-4-yl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]oxy]propyl]propanamide
    24449
    IGT
    CHEMBL5175323    		 2 C6 H9 N3 O2 InChI=1S/C6H9N3O2/c1-3-4(
    7)5(10)9(2)6(11)8-3/h7H2,
    1-2H3,(H,8,11);
    DMYXWQPNMMVHBF-UHFFFAOYSA-N    		 CC1=C(C(=O)N(C(=O)N1)C)N; CN1C(=O)NC(=C(
    N)C1=O)C    		 5-azanyl-3,6-dimethyl-1H-pyrimidine-2,4-dione
    24450
    IGU
    ZINC000038321450    		 2 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    8-7-9(14-10(17)13-8)15(3-
    12-7)6-1-4(16)5(22-6)2-21
    -23(18,19)20/h3-6,16H,1-2
    H2,(H2,18,19,20)(H3,11,13
    ,14,17)/t4-,5+,6+/m0/s1;
    GEQDRKVFKBSPSW-KVQBGUIXSA-N    		 C1C(C(OC1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)
    (O)O)O; C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(
    NC(=O)N=C32)N)COP(=O)(O)O)O; P(=O)(O)(O)
    OCC1OC(CC1O)N2C=NC3=C(N)NC(=O)N=C23; NC1
    =C2N=CN([C@H]3C[C@H](O)[C@@H](CO[P](O)(O
    )=O)O3)C2=NC(=O)N1; NC1=C2N=CN([CH]3C[CH
    ](O)[CH](CO[P](O)(O)=O)O3)C2=NC(=O)N1    		 2'-DEOXYISOGUANINE-5'-MONOPHOSPHATE
    24451
    IGV    		 1 C33 H28 F2 N8 O4 S InChI=1S/C33H28F2N8O4S/c1
    -2-29(44)42-14-13-23(18-4
    2)47-33-25-16-22(17-36-32
    (25)38-39-33)28-19-43(41-
    37-28)31-26(34)11-12-27(3
    0(31)35)40-48(45,46)24-10
    -6-9-21(15-24)20-7-4-3-5-
    8-20/h3-12,15-17,19,23,40
    H,2,13-14,18H2,1H3,(H,36,
    38,39)/t23-/m0/s1;
    MKXHLTDMQUDXEC-QHCPKHFHSA-N    		 CCC(=O)N1CC[CH](C1)Oc2n[nH]c3ncc(cc23)c4
    cn(nn4)c5c(F)ccc(N[S](=O)(=O)c6cccc(c6)c
    7ccccc7)c5F; CCC(=O)N1CCC(C1)Oc2c3cc(cnc
    3[nH]n2)c4cn(nn4)c5c(ccc(c5F)NS(=O)(=O)c
    6cccc(c6)c7ccccc7)F; CCC(=O)N1CC[C@@H](C
    1)Oc2n[nH]c3ncc(cc23)c4cn(nn4)c5c(F)ccc(
    N[S](=O)(=O)c6cccc(c6)c7ccccc7)c5F; CCC(
    =O)N1CC[C@@H](C1)Oc2c3cc(cnc3[nH]n2)c4cn
    (nn4)c5c(ccc(c5F)NS(=O)(=O)c6cccc(c6)c7c
    cccc7)F    		 ~{N}-[2,4-bis(fluoranyl)-3-[4-[3-[(3~{S})-1-propanoylpyrrolidin-3-yl]oxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl]-1,2,3-triazol-1-yl]phenyl]-3-phenyl-benzenesulfonamide
    24452
    IGW    		 4 C21 H20 F N7 O2 InChI=1S/C21H20FN7O2/c1-2
    7(11-9-22)21(31)16-13-23-
    28(2)18(16)20(30)24-15-8-
    10-29-17(12-15)25-19(26-2
    9)14-6-4-3-5-7-14/h3-8,10
    ,12-13H,9,11H2,1-2H3,(H,2
    4,30);
    IOYJTSXZJKAYPP-UHFFFAOYSA-N    		 CN(CCF)C(=O)c1cnn(C)c1C(=O)Nc2ccn3nc(nc3
    c2)c4ccccc4; FCCN(C)C(=O)c1cnn(C)c1C(=O)
    Nc1ccn2nc(nc2c1)c1ccccc1; Cn1c(c(cn1)C(=
    O)N(C)CCF)C(=O)Nc2ccn3c(c2)nc(n3)c4ccccc
    4    		 N~4~-(2-fluoroethyl)-N~4~,1-dimethyl-N~5~-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
    24453
    IGX
    CHEMBL5172278
    ZINC000000332734    		 1 C5 H6 N2 O3 InChI=1S/C5H6N2O3/c1-10-4
    -2-3(8)6-5(9)7-4/h2H,1H3,
    (H2,6,7,8,9);
    SWNDNOHEVRPIDI-UHFFFAOYSA-N    		 COC1=CC(=O)NC(=O)N1 6-methoxy-1H-pyrimidine-2,4-dione
    24454
    IGZ    		 4 C22 H24 N6 O2 InChI=1S/C22H24N6O2/c1-26
    -20(17(13-23-26)22(30)27-
    9-5-10-27)21(29)24-16-8-1
    1-28-14-18(25-19(28)12-16
    )15-6-3-2-4-7-15/h2-4,6-7
    ,13-14,16H,5,8-12H2,1H3,(
    H,24,29)/t16-/m1/s1;
    PYCDRSOLEDQJEN-MRXNPFEDSA-N    		 O=C(c1cnn(C)c1C(=O)NC1Cc2nc(cn2CC1)c1ccc
    cc1)N1CCC1; Cn1c(c(cn1)C(=O)N2CCC2)C(=O)
    NC3CCn4cc(nc4C3)c5ccccc5; Cn1ncc(C(=O)N2
    CCC2)c1C(=O)N[C@@H]3CCn4cc(nc4C3)c5ccccc
    5; Cn1c(c(cn1)C(=O)N2CCC2)C(=O)N[C@@H]3C
    Cn4cc(nc4C3)c5ccccc5; Cn1ncc(C(=O)N2CCC2
    )c1C(=O)N[CH]3CCn4cc(nc4C3)c5ccccc5    		 4-(azetidine-1-carbonyl)-1-methyl-N-[(4R,7R)-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
    24455
    IH0
    ZINC000003787942    		 2 C7 H8 O S InChI=1S/C7H8OS/c1-9(8)7-
    5-3-2-4-6-7/h2-6H,1H3/t9-
    /m0/s1;
    JXTGICXCHWMCPM-VIFPVBQESA-N    		 C[S@](=O)c1ccccc1; CS(=O)c1ccccc1; C[S](
    =O)c1ccccc1    		 [(S)-methylsulfinyl]benzene;
    (S)-methyl phenylsulfoxide
    24456
    IH1    		 1 C23 H29 Br N6 O5 S InChI=1S/C23H29BrN6O5S/c2
    4-17-7-9-18(10-8-17)36(34
    ,35)13-12-28-22(32)29-11-
    1-2-19(30(29)23(28)33)21(
    31)27-14-15-3-5-16(6-4-15
    )20(25)26/h1-2,7-10,15-16
    ,19H,3-6,11-14H2,(H3,25,2
    6)(H,27,31)/t15-,16-,19-/
    m0/s1;
    CAGDDDRYEVLPOJ-BXWFABGCSA-N    		 NC(=N)[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]2C
    =CCN3N2C(=O)N(CC[S](=O)(=O)c4ccc(Br)cc4)
    C3=O; NC(=N)[CH]1CC[CH](CC1)CNC(=O)[CH]2
    C=CCN3N2C(=O)N(CC[S](=O)(=O)c4ccc(Br)cc4
    )C3=O; c1cc(ccc1S(=O)(=O)CCN2C(=O)N3CC=C
    C(N3C2=O)C(=O)NCC4CCC(CC4)C(=N)N)Br; Brc
    1ccc(cc1)S(=O)(=O)CCN2C(=O)N4N(C2=O)CC=C
    C4C(=O)NCC3CCC(C(=[N@H])N)CC3; c1cc(ccc1
    S(=O)(=O)CCN2C(=O)N3CC=C[C@H](N3C2=O)C(=
    O)NCC4CCC(CC4)C(=N)N)Br    		 2-[2-(4-BROMO-BENZENESULFONYL)-ETHYL]-1-3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE
    24457
    IH2    		 1 C30 H36 N6 O3 InChI=1S/C30H36N6O3/c1-20
    -16-26(28(37)33-17-21-12-
    14-24(15-13-21)27(31)32)3
    6-30(39)34(29(38)35(36)18
    -20)19-25(22-8-4-2-5-9-22
    )23-10-6-3-7-11-23/h2-11,
    16,21,24-26H,12-15,17-19H
    2,1H3,(H3,31,32)(H,33,37)
    /t21-,24-,26-/m0/s1;
    HKVVMQTWGPLJEV-CVJWPJSTSA-N    		 O=C(NCC1CCC(C(=[N@H])N)CC1)C3C=C(CN2C(=O
    )N(C(=O)N23)CC(c4ccccc4)c5ccccc5)C; CC1=
    C[CH](N2N(C1)C(=O)N(CC(c3ccccc3)c4ccccc4
    )C2=O)C(=O)NC[CH]5CC[CH](CC5)C(N)=N; CC1
    =C[C@H](N2N(C1)C(=O)N(CC(c3ccccc3)c4cccc
    c4)C2=O)C(=O)NC[C@H]5CC[C@@H](CC5)C(N)=N
    ; [H]/N=C(\C1CCC(CC1)CNC(=O)[C@@H]2C=C(C
    N3N2C(=O)N(C3=O)CC(c4ccccc4)c5ccccc5)C)/
    N; [H]N=C(C1CCC(CC1)CNC(=O)C2C=C(CN3N2C(
    =O)N(C3=O)CC(c4ccccc4)c5ccccc5)C)N    		 2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO [1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE
    24458
    IH3    		 1 C31 H35 N7 O3 InChI=1S/C31H35N7O3/c1-20
    -16-27(28(39)34-24-14-12-
    23(13-15-24)26-17-33-29(3
    2)35-26)38-31(41)36(30(40
    )37(38)18-20)19-25(21-8-4
    -2-5-9-21)22-10-6-3-7-11-
    22/h2-11,16-17,23-25,27H,
    12-15,18-19H2,1H3,(H,34,3
    9)(H3,32,33,35)/t23-,24-,
    27-/m0/s1;
    OVMGNVGMEOUGCS-DPZBCOQUSA-N    		 CC1=CC(N2C(=O)N(C(=O)N2C1)CC(c3ccccc3)c4
    ccccc4)C(=O)NC5CCC(CC5)c6cnc([nH]6)N; O=
    C1N(C(=O)N2N1C(C=C(C)C2)C(=O)NC4CCC(c3cn
    c(N)n3)CC4)CC(c5ccccc5)c6ccccc6; CC1=C[C
    @H](N2N(C1)C(=O)N(CC(c3ccccc3)c4ccccc4)C
    2=O)C(=O)N[C@@H]5CC[C@H](CC5)c6[nH]c(N)n
    c6; CC1=C[C@H](N2C(=O)N(C(=O)N2C1)CC(c3c
    cccc3)c4ccccc4)C(=O)NC5CCC(CC5)c6cnc([nH
    ]6)N; CC1=C[CH](N2N(C1)C(=O)N(CC(c3ccccc
    3)c4ccccc4)C2=O)C(=O)N[CH]5CC[CH](CC5)c6
    [nH]c(N)nc6    		 2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4] TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID [4-(2-AMINO-3H-IMIDAZOL-4-YL)-CYCLOHEXYL]-AMIDE
    24459
    IH4
    CHEMBL1233569
    DB02505
    ZINC000014880389    		 2 C37 H44 N4 O3 InChI=1S/C37H44N4O3/c1-3-
    4-5-6-28-7-17-33(18-8-28)
    37(43)41(34-19-23-40(24-2
    0-34)27-35-38-21-22-39-35
    )26-30-11-15-32(16-12-30)
    31-13-9-29(10-14-31)25-36
    (42)44-2/h7-18,21-22,34H,
    3-6,19-20,23-27H2,1-2H3,(
    H,38,39);
    JJVQUUYZGJWBPW-UHFFFAOYSA-N    		 CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)c3ccc(C
    C(=O)OC)cc3)C4CCN(CC4)Cc5[nH]ccn5; CCCCC
    c1ccc(cc1)C(=O)N(Cc2ccc(cc2)c3ccc(cc3)CC
    (=O)OC)C4CCN(CC4)Cc5[nH]ccn5; O=C(OC)Cc1
    ccc(cc1)c2ccc(cc2)CN(C(=O)c3ccc(cc3)CCCC
    C)C5CCN(Cc4nccn4)CC5    		 N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)
    24460
    IH5
    CHEMBL41036
    DB03176
    ZINC000003816405    		 2 C17 H16 Cl2 O4 InChI=1S/C17H16Cl2O4/c1-9
    (2)12-8-11(3-4-15(12)20)2
    3-17-13(18)5-10(6-14(17)1
    9)7-16(21)22/h3-6,8-9,20H
    ,7H2,1-2H3,(H,21,22);
    OZYQIQVPUZANTM-UHFFFAOYSA-N    		 CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
    ; CC(C)c1cc(ccc1O)Oc2c(cc(cc2Cl)CC(=O)O)
    Cl; Clc2cc(cc(Cl)c2Oc1cc(c(O)cc1)C(C)C)C
    C(=O)O    		 {3,5-DICHLORO-4-[4-HYDROXY-3-(PROPAN-2-YL)PHENOXY]PHENYL}ACETIC ACID;
    3,5-DICHLORO-4-[(4-HYDROXY-3-ISOPROPYLPHENOXY)PHENYL]ACETIC ACID
    24461
    IH6
    CHEMBL207729
    DB07964
    ZINC000003817227    		 2 C17 H22 N2 O5 S2 InChI=1S/C17H22N2O5S2/c1-
    4-5-11-24-13-6-8-14(9-7-1
    3)26(22,23)19-10-12-25-17
    (2,3)15(19)16(20)18-21/h6
    -9,15,21H,10-12H2,1-3H3,(
    H,18,20)/t15-/m0/s1;
    CVZIHNYAZLXRRS-HNNXBMFYSA-N    		 O=S(=O)(N1C(C(=O)NO)C(SCC1)(C)C)c2ccc(OC
    C#CC)cc2; CC#CCOc1ccc(cc1)S(=O)(=O)[N@@]
    2CCSC([C@@H]2C(=O)NO)(C)C; CC#CCOc1ccc(c
    c1)[S](=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO
    ; CC#CCOc1ccc(cc1)[S](=O)(=O)N2CCSC(C)(C
    )[CH]2C(=O)NO; CC#CCOc1ccc(cc1)S(=O)(=O)
    N2CCSC(C2C(=O)NO)(C)C    		 (3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE
    24462
    IH7
    CHEMBL5220381    		 3 C28 H24 Br Cl2 N7 O4 InChI=1S/C28H24BrCl2N7O4/
    c1-16(26-20(30)12-33-13-2
    1(26)31)42-24-9-25(34-11-
    17(24)10-32)36-28(40)18-1
    4-38(3-2-37-4-6-41-7-5-37
    )23-8-19(29)22(15-39)35-2
    7(18)23/h8-9,11-16H,2-7H2
    ,1H3,(H,34,36,40)/t16-/m1
    /s1;
    CGZXQBNAWSMHFF-MRXNPFEDSA-N    		 C[CH](Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c4cc(B
    r)c(C=O)nc24)ncc1C#N)c5c(Cl)cncc5Cl; C[C
    @@H](Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c4cc(Br
    )c(C=O)nc24)ncc1C#N)c5c(Cl)cncc5Cl; CC(c
    1c(cncc1Cl)Cl)Oc2cc(ncc2C#N)NC(=O)c3cn(c
    4c3nc(c(c4)Br)C=O)CCN5CCOCC5    		 ~{N}-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
    24463
    IH8
    CHEMBL3642181
    ZINC000096167381    		 1 C22 H20 N8 O InChI=1S/C22H20N8O/c1-30-
    20(10-19(29-30)17-4-2-3-9
    -25-17)28-22(31)21-18(26-
    15-11-23-13-24-12-15)8-7-
    16(27-21)14-5-6-14/h2-4,7
    -14,26H,5-6H2,1H3,(H,28,3
    1);
    NDLIIFSQAHMVOB-UHFFFAOYSA-N    		 Cn1nc(cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)
    c5ccccn5; Cn1nc(cc1NC(=O)c1nc(ccc1Nc1cnc
    nc1)C1CC1)c1ncccc1; Cn1c(cc(n1)c2ccccn2)
    NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5    		 6-cyclopropyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    24464
    IH9
    ZINC000083358078    		 1 C9 H13 N O4 S InChI=1S/C9H13NO4S/c11-9-
    3-1-2-8(6-9)7-10-4-5-15(1
    2,13)14/h1-3,6,10-11H,4-5
    ,7H2,(H,12,13,14);
    QKFDBIPXENWQPB-UHFFFAOYSA-N    		 Oc1cccc(CNCC[S](O)(=O)=O)c1; O=S(=O)(O)C
    CNCc1cc(O)ccc1; c1cc(cc(c1)O)CNCCS(=O)(=
    O)O    		 2-[(3-hydroxybenzyl)amino]ethanesulfonic acid
    24465
    IHA
    CHEMBL2312559
    ZINC000095595738    		 4 C21 H19 N5 O5 S InChI=1S/C21H19N5O5S/c1-2
    9-15-4-3-5-16(30-2)20(15)
    14-9-23-26-21(25-14)22-10
    -18-24-13-8-12(31-11-19(2
    7)28)6-7-17(13)32-18/h3-9
    H,10-11H2,1-2H3,(H,27,28)
    (H,22,25,26);
    CNAYNNSUTSXUJE-UHFFFAOYSA-N    		 COc1cccc(c1c2cnnc(n2)NCc3nc4cc(ccc4s3)OC
    C(=O)O)OC; O=C(O)COc1cc2nc(sc2cc1)CNc4nc
    (c3c(OC)cccc3OC)cnn4; COc1cccc(OC)c1c2cn
    nc(NCc3sc4ccc(OCC(O)=O)cc4n3)n2    		 {[2-({[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid
    24466
    IHB
    ZINC000000330968    		 12 C7 H5 I O3 InChI=1S/C7H5IO3/c8-5-3-4
    (7(10)11)1-2-6(5)9/h1-3,9
    H,(H,10,11);
    BJZXBZGGLXHODK-UHFFFAOYSA-N    		 OC(=O)c1ccc(O)c(I)c1; c1cc(c(cc1C(=O)O)I
    )O; Ic1cc(C(=O)O)ccc1O    		 3-IODO-4-HYDROXYBENZOIC ACID
    24467
    IHC
    CHEMBL2312560
    ZINC000095595978    		 2 C19 H13 Cl2 N5 O3 S InChI=1S/C19H13Cl2N5O3S/c
    20-11-2-1-3-12(21)18(11)1
    4-7-23-26-19(25-14)22-8-1
    6-24-13-6-10(29-9-17(27)2
    8)4-5-15(13)30-16/h1-7H,8
    -9H2,(H,27,28)(H,22,25,26
    );
    VNZNZAJGDVEIIU-UHFFFAOYSA-N    		 Clc1cccc(Cl)c1c2nc(nnc2)NCc3nc4cc(OCC(=O
    )O)ccc4s3; OC(=O)COc1ccc2sc(CNc3nncc(n3)
    c4c(Cl)cccc4Cl)nc2c1; c1cc(c(c(c1)Cl)c2c
    nnc(n2)NCc3nc4cc(ccc4s3)OCC(=O)O)Cl    		 {[2-({[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid
    24468
    IHD
    CHEMBL1233571
    ZINC000006845604    		 1 C16 H33 I InChI=1S/C16H33I/c1-2-3-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17/h2-16H2,1H3;
    KMWHQYDMBYABKL-UHFFFAOYSA-N    		 ICCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCI 1-IODOHEXADECANE
    24469
    IHE
    CHEMBL363847
    DB07965
    ZINC000022932245    		 1 C19 H28 N8 InChI=1S/C19H28N8/c1-25-7
    -9-26(10-8-25)11-12-27-14
    -21-17-18(22-15-5-3-2-4-6
    -15)23-16(13-20)24-19(17)
    27/h14-15H,2-12H2,1H3,(H,
    22,23,24);
    OGODDSLNRULSMM-UHFFFAOYSA-N    		 CN1CCN(CC1)CCn2cnc3c2nc(nc3NC4CCCCC4)C#N
    ; N#Cc2nc1n(cnc1c(n2)NC3CCCCC3)CCN4CCN(C
    C4)C; CN1CCN(CC1)CCn2cnc3c(NC4CCCCC4)nc(
    nc23)C#N    		 6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL]-9H-PURINE-2-CARBONITRILE;
    NVP-ABE854
    24470
    IHF
    CHEMBL5180402    		 2 C6 H9 N3 O2 InChI=1S/C6H9N3O2/c1-2-3-
    4(7)5(10)9-6(11)8-3/h2,7H
    2,1H3,(H2,8,9,10,11);
    NHAGBFNQWVFUGY-UHFFFAOYSA-N    		 CCC1=C(N)C(=O)NC(=O)N1; CCC1=C(C(=O)NC(=
    O)N1)N    		 5-azanyl-6-ethyl-1H-pyrimidine-2,4-dione
    24471
    IHG
    CHEMBL72434
    DB02143
    ZINC000013535998    		 2 C4 H11 N3 O InChI=1S/C4H11N3O/c1-3(2)
    6-4(5)7-8/h3,8H,1-2H3,(H3
    ,5,6,7);
    OITVEDMMUMUWTL-UHFFFAOYSA-N    		 CC(C)NC(=N)NO; [N@H]=C(NC(C)C)NO N-ISOPROPYL-N'-HYDROXYGUANIDINE
    24472
    IHH
    DB07966
    ZINC000016052549    		 5 C22 H19 N7 InChI=1S/C22H19N7/c23-12-
    11-14-5-9-16(10-6-14)24-2
    2-25-18-4-2-1-3-17(18)21(
    27-22)26-20-13-19(28-29-2
    0)15-7-8-15/h1-6,9-10,13,
    15H,7-8,11H2,(H3,24,25,26
    ,27,28,29);
    NVMCVWOODOWOLT-UHFFFAOYSA-N    		 N#CCc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccc
    cc5n2)cc1; c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3
    )CC#N)Nc4cc([nH]n4)C5CC5; N#CCc1ccc(cc1)
    Nc3nc2c(cccc2)c(n3)Nc4nnc(c4)C5CC5    		 [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile
    24473
    IHI
    CHEMBL188865
    DB07967
    ZINC000013584947    		 1 C23 H24 N8 O InChI=1S/C23H24N8O/c24-14
    -20-28-22(21-23(29-20)31(
    16-26-21)17-6-1-2-7-17)27
    -18-8-3-4-9-19(18)32-13-5
    -11-30-12-10-25-15-30/h3-
    4,8-10,12,15-17H,1-2,5-7,
    11,13H2,(H,27,28,29);
    JJNKDTWKWYLERH-UHFFFAOYSA-N    		 N#Cc1nc(Nc2ccccc2OCCCn3ccnc3)c4ncn(C5CCC
    C5)c4n1; c1ccc(c(c1)Nc2c3c(nc(n2)C#N)n(c
    n3)C4CCCC4)OCCCn5ccnc5; N#Cc3nc1c(ncn1C2
    CCCC2)c(n3)Nc5ccccc5OCCCn4ccnc4    		 9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE;
    NVP-ABI491
    24474
    IHJ
    CHEMBL188139
    ZINC000022932248    		 1 C25 H32 N8 O InChI=1S/C25H32N8O/c1-31-
    12-14-32(15-13-31)11-6-16
    -34-21-10-5-4-9-20(21)28-
    24-23-25(30-22(17-26)29-2
    4)33(18-27-23)19-7-2-3-8-
    19/h4-5,9-10,18-19H,2-3,6
    -8,11-16H2,1H3,(H,28,29,3
    0);
    VWGLHPDSAYQVRM-UHFFFAOYSA-N    		 CN1CCN(CC1)CCCOc2ccccc2Nc3c4c(nc(n3)C#N)
    n(cn4)C5CCCC5; N#Cc3nc1c(ncn1C2CCCC2)c(n
    3)Nc5ccccc5OCCCN4CCN(CC4)C; CN1CCN(CCCOc
    2ccccc2Nc3nc(nc4n(cnc34)C5CCCC5)C#N)CC1    		 9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE;
    NVP-ABJ688
    24475
    IHL    		 4 C16 H18 F3 N7 InChI=1S/C16H18F3N7/c1-24
    -13(21-15(23-24)25-8-2-3-
    9-25)7-5-12-20-14-6-4-11(
    16(17,18)19)10-26(14)22-1
    2/h4,6,10H,2-3,5,7-9H2,1H
    3;
    GHKYTTYTAJJINL-UHFFFAOYSA-N    		 Cn1c(nc(n1)N2CCCC2)CCc3nc4ccc(cn4n3)C(F)
    (F)F; Cn1nc(nc1CCc2nn3cc(ccc3n2)C(F)(F)F
    )N4CCCC4; FC(F)(F)c1cn2nc(nc2cc1)CCc1nc(
    nn1C)N1CCCC1    		 (4R)-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-6-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyridine
    24476
    IHM
    ZINC000098209022    		 4 C29 H28 F2 N4 O4 InChI=1S/C29H28F2N4O4/c1-
    19(36)32-24-4-2-3-22(16-2
    4)25-11-14-35(33-25)26(15
    -20-9-12-34(37)13-10-20)2
    3-7-8-27(39-29(30)31)28(1
    7-23)38-18-21-5-6-21/h2-4
    ,7-14,16-17,21,26,29H,5-6
    ,15,18H2,1H3,(H,32,36)/t2
    6-/m0/s1;
    QEFVLMGONWRDJH-SANMLTNESA-N    		 CC(=O)Nc1cccc(c1)c2ccn(n2)C(Cc3cc[n+](cc
    3)[O-])c4ccc(c(c4)OCC5CC5)OC(F)F; CC(=O)
    Nc1cccc(c1)c2ccn(n2)[CH](Cc3cc[n+]([O-])
    cc3)c4ccc(OC(F)F)c(OCC5CC5)c4; CC(=O)Nc1
    cccc(c1)c2ccn(n2)[C@@H](Cc3cc[n+](cc3)[O
    -])c4ccc(c(c4)OCC5CC5)OC(F)F; CC(=O)Nc1c
    ccc(c1)c2ccn(n2)[C@@H](Cc3cc[n+]([O-])cc
    3)c4ccc(OC(F)F)c(OCC5CC5)c4; FC(F)Oc2ccc
    (cc2OCC1CC1)C(n3nc(cc3)c4cccc(NC(=O)C)c4
    )Cc5cc[n+]([O-])cc5    		 N-(3-{1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-4-yl)ethyl]-1H-pyrazol-3-yl}phenyl)acetamide
    24477
    IHP
    CHEMBL1233511
    DB14981
    ZINC000169289809    		 453 C6 H18 O24 P6 InChI=1S/C6H18O24P6/c7-31
    (8,9)25-1-2(26-32(10,11)1
    2)4(28-34(16,17)18)6(30-3
    6(22,23)24)5(29-35(19,20)
    21)3(1)27-33(13,14)15/h1-
    6H,(H2,7,8,9)(H2,10,11,12
    )(H2,13,14,15)(H2,16,17,1
    8)(H2,19,20,21)(H2,22,23,
    24)/t1-,2-,3-,4+,5-,6-;
    IMQLKJBTEOYOSI-GPIVLXJGSA-N    		 O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](
    O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P]
    (O)(O)=O)[CH]1O[P](O)(O)=O; C1(C(C(C(C(C
    1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)
    (O)O)OP(=O)(O)O)OP(=O)(O)O; O[P](O)(=O)O
    [C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(
    O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O
    )=O)[C@H]1O[P](O)(O)=O    		 INOSITOL HEXAKISPHOSPHATE;
    MYO-INOSITOL HEXAKISPHOSPHATE;
    INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE
    24478
    IHQ    		 2 C16 H20 I N O2 InChI=1S/C16H20INO2/c1-2-
    3-4-5-6-11-14-15(17)16(19
    )12-9-7-8-10-13(12)18(14)
    20/h7-10,20H,2-6,11H2,1H3;
    KWUZRGREQVAAQR-UHFFFAOYSA-N    		 CCCCCCCC1=C(I)C(=O)c2ccccc2N1O; CCCCCCCC
    1=C(C(=O)c2ccccc2N1O)I    		 2-heptyl-3-iodanyl-1-oxidanyl-quinolin-4-one
    24479
    IHR
    CHEMBL5208578    		 3 C9 H11 N5 InChI=1S/C9H11N5/c1-5-7-8
    (14-13-5)9(11-4-10-7)12-6
    -2-3-6/h4,6H,2-3H2,1H3,(H
    ,13,14)(H,10,11,12);
    CTRMXAARLMLINT-UHFFFAOYSA-N    		 Cc1c2c(c(ncn2)NC3CC3)n[nH]1; Cc1[nH]nc2c
    (NC3CC3)ncnc12    		 ~{N}-cyclopropyl-3-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
    24480
    IHS
    CHEMBL3945401
    DB01666    		 37 C6 H12 O24 S6 InChI=1S/C6H12O24S6/c7-31
    (8,9)25-1-2(26-32(10,11)1
    2)4(28-34(16,17)18)6(30-3
    6(22,23)24)5(29-35(19,20)
    21)3(1)27-33(13,14)15/h1-
    6H,(H,7,8,9)(H,10,11,12)(
    H,13,14,15)(H,16,17,18)(H
    ,19,20,21)(H,22,23,24)/t1
    -,2-,3-,4+,5-,6-;
    NBTMNFYXJYCQHQ-GPIVLXJGSA-N    		 O[S](=O)(=O)O[CH]1[CH](O[S](O)(=O)=O)[CH
    ](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH](
    O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O; C1(C(C
    (C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O
    )O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O;
    O[S](=O)(=O)O[C@@H]1[C@H](O[S](O)(=O)=O)
    [C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O
    )[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O
    ; O=S(=O)(O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O
    )O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(
    =O)O    		 D-MYO-INOSITOL-HEXASULPHATE
    24481
    IHT
    ZINC000085925696    		 108 C40 H54 O InChI=1S/C40H54O/c1-30(18
    -13-20-32(3)23-25-37-34(5
    )22-15-27-39(37,7)8)16-11
    -12-17-31(2)19-14-21-33(4
    )24-26-38-35(6)28-36(41)2
    9-40(38,9)10/h11-14,16-21
    ,23,25,36,41H,15,22,27-29
    H2,1-10H3/b12-11+,18-13+,
    19-14+,25-23+,30-16+,31-1
    7+,32-20+,33-21+/t36-/m1/
    s1;
    UNJKJDIRJWIHLL-BQLQDKTLSA-N    		 CC(=CC=CC=C(C)C=CC=C(C)C#CC1=C(C)C[CH](O
    )CC1(C)C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C; C
    C(=C\C=C\C=C(C)\C=C\C=C(C)\C#CC1=C(C)C[C
    @@H](O)CC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)CC
    CC2(C)C; CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=
    CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)
    C)C)C; CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C
    (=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C[C@
    H](CC2(C)C)O)C)/C)/C    		 (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol;
    Allobetaxanthin
    24482
    IHU
    CHEMBL198408
    DB07968
    ZINC000013673951    		 4 C15 H12 Cl F N2 O4 InChI=1S/C15H12ClFN2O4/c1
    -23-13-5-3-9(20)7-12(13)1
    8-15(22)19-14(21)10-4-2-8
    (17)6-11(10)16/h2-7,20H,1
    H3,(H2,18,19,21,22);
    RFOBTYLRURSVJE-UHFFFAOYSA-N    		 O=C(c1ccc(F)cc1Cl)NC(=O)Nc2cc(O)ccc2OC;
    COc1ccc(O)cc1NC(=O)NC(=O)c2ccc(F)cc2Cl;
    COc1ccc(cc1NC(=O)NC(=O)c2ccc(cc2Cl)F)O    		 N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA;
    1-(2-CHLORO-4-FLUORO-BENZOYL)-3-(5-HYDROXY-2-METHOXY-PHENYL)-UREA
    24483
    IHV    		 4 C19 H24 N4 InChI=1S/C19H24N4/c1-13-1
    4(2)21-17(15(3)20-13)10-1
    1-19-22-18(12-23(19)4)16-
    8-6-5-7-9-16/h5-9,18H,10-
    12H2,1-4H3/t18-/m1/s1;
    PQAWQFZNQPHNCC-GOSISDBHSA-N    		 Cc1c(nc(c(n1)C)CCC2=NC(CN2C)c3ccccc3)C;
    CN1CC(N=C1CCc1nc(C)c(C)nc1C)c1ccccc1; CN
    1C[C@@H](N=C1CCc2nc(C)c(C)nc2C)c3ccccc3;
    CN1C[CH](N=C1CCc2nc(C)c(C)nc2C)c3ccccc3    		 2,3,5-trimethyl-6-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}pyrazine
    24484
    IHW    		 5 O58 W16 InChI=1S/20H2O.38O.16W/h2
    0*1H2;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;/q;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;13*+1;
    2*+2;+3/p-20;
    VFFFMWDLEIJLLW-UHFFFAOYSA-A    		 [O][W]123(O[W]456(O[W]789(O[W]%10%11(O7)
    (O[W]7%12%13(O[W]%14%15(O7)(O[W](O4)(O5)
    (O[W]45(O%14)(O[W]7(O6)(O8)(O4[W](O%10)(
    O%12)(O7)(O5)[O])[O])[O])(O[W]4(O1)(O2)(
    O[W]12(O%15)(O4[W]45(O[W]6(O3)(O9)(O[W](
    O%11)(O6)(O4)(O[W](O%13)(O5)(O1)(O2)[O])
    [O])[O])([O])([O])[O])([O])[O])[O])[O])[
    O])[O])[O])[O])[O])[O]; O.O.O.O.O.O.O.O.
    O.O.O.O.O.O.O.O.O.O.O.O.O1[W]2O[W]345O[W
    ]16(O[W]78O[W]9%10(O7)O[W]%11%12%13O[W]%
    14%15O[W]%16%17%18O[W](O8)(O%11)(O%12)O[
    W]%19(O6)(O%16)O[W]%20(O3)(O[W](O%14)(O%
    17)(O%18)O[W]%21%22(O[W]%23(O2)(O4)O[W](
    O%23)(O9)(O%10)O[W](O%15)(O%13)(O%21)O%2
    2)O%20)O%19)O5    		 tungstate cluster
    24485
    IHX
    CHEMBL462712
    DB07969
    ZINC000040873944    		 2 C20 H19 F3 N4 O InChI=1S/C20H19F3N4O/c1-2
    6-5-7-27(8-6-26)18-12-24-
    17-11-14(20(21,22)23)10-1
    6(19(17)25-18)13-3-2-4-15
    (28)9-13/h2-4,9-12,28H,5-
    8H2,1H3;
    QNCYYRHIUFGGJX-UHFFFAOYSA-N    		 FC(F)(F)c3cc1ncc(nc1c(c2cccc(O)c2)c3)N4C
    CN(C)CC4; CN1CCN(CC1)c2cnc3cc(cc(c4cccc(
    O)c4)c3n2)C(F)(F)F; CN1CCN(CC1)c2cnc3cc(
    cc(c3n2)c4cccc(c4)O)C(F)(F)F    		 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol
    24486
    IHZ
    CHEMBL552425
    DB07970
    ZINC000020148987    		 1 C21 H17 F3 N4 O2 InChI=1S/C21H17F3N4O2/c1-
    12-5-6-13(8-18(12)27-17-7
    -14(19(25)29)10-26-11-17)
    20(30)28-16-4-2-3-15(9-16
    )21(22,23)24/h2-11,27H,1H
    3,(H2,25,29)(H,28,30);
    SAAYRHKJHDIDPH-UHFFFAOYSA-N    		 FC(F)(F)c1cccc(c1)NC(=O)c2cc(c(cc2)C)Nc3
    cc(cnc3)C(=O)N; Cc1ccc(cc1Nc2cncc(c2)C(N
    )=O)C(=O)Nc3cccc(c3)C(F)(F)F; Cc1ccc(cc1
    Nc2cc(cnc2)C(=O)N)C(=O)Nc3cccc(c3)C(F)(F
    )F    		 5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide
    24487
    II0    		 529 C40 H52 O2 InChI=1S/C40H52O2/c1-29(1
    7-13-19-31(3)21-23-37-33(
    5)25-35(41)27-39(37,7)8)1
    5-11-12-16-30(2)18-14-20-
    32(4)22-24-38-34(6)26-36(
    42)28-40(38,9)10/h11-20,3
    5-36,41-42H,25-28H2,1-10H
    3/b12-11+,17-13+,18-14+,2
    9-15+,30-16+,31-19+,32-20
    +/t35-,36-/m1/s1;
    DVICWXUADSCSLL-DDEWRDOISA-N    		 CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C
    (=C/C=C/C=C(/C=C/C=C(/C#CC2=C(C[C@H](CC2
    (C)C)O)C)\C)\C)/C)/C; CC(=C\C=C\C=C(C)\C
    =C\C=C(C)\C#CC1=C(C)C[C@@H](O)CC1(C)C)/C
    =C/C=C(C)/C#CC2=C(C)C[C@@H](O)CC2(C)C; C
    C1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C
    (C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)C)C)C;
    CC(=CC=CC=C(C)C=CC=C(C)C#CC1=C(C)C[CH](O
    )CC1(C)C)C=CC=C(C)C#CC2=C(C)C[CH](O)CC2(
    C)C    		 (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-ol;
    Alloxanthin
    24488
    II1    		 1 C10 H17 N3 O8 InChI=1S/C10H17N3O8/c11-4
    (8(16)17)2-12-6(10(20)21)
    3-13-5(9(18)19)1-7(14)15/
    h4-6,12-13H,1-3,11H2,(H,1
    4,15)(H,16,17)(H,18,19)(H
    ,20,21)/t4-,5-,6-/m0/s1;
    XFTWUNOVBCHBJR-ZLUOBGJFSA-N    		 C([C@@H](C(=O)O)NC[C@@H](C(=O)O)NC[C@@H]
    (C(=O)O)N)C(=O)O; NC(CNC(CNC(CC(=O)O)C(=
    O)O)C(=O)O)C(=O)O; N[CH](CN[CH](CN[CH](C
    C(O)=O)C(O)=O)C(O)=O)C(O)=O; C(C(C(=O)O)
    NCC(C(=O)O)NCC(C(=O)O)N)C(=O)O; N[C@@H](
    CN[C@@H](CN[C@@H](CC(O)=O)C(O)=O)C(O)=O)
    C(O)=O    		 Aspergillomarasmine A;
    N-[(2S)-2-{[(2S)-2-amino-2-carboxyethyl]amino}-2-carboxyethyl]-L-aspartic acid
    24489
    II2
    DB07971
    ZINC000000969294    		 4 C20 H15 N3 O2 S InChI=1S/C20H15N3O2S/c21-
    12-1-6-15(7-2-12)26-16-8-
    4-14(5-9-16)23-19(24)17-1
    0-3-13(22)11-18(17)20(23)
    25/h1-11H,21-22H2;
    FQQVTDIBUYSVHM-UHFFFAOYSA-N    		 Nc1ccc(Sc2ccc(cc2)N3C(=O)c4ccc(N)cc4C3=O
    )cc1; c1cc(ccc1N)Sc2ccc(cc2)N3C(=O)c4ccc
    (cc4C3=O)N; O=C2c1ccc(cc1C(=O)N2c4ccc(Sc
    3ccc(N)cc3)cc4)N    		 5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOINDOLE-1,3(2H)-DIONE
    24490
    II3
    ZINC000255272544    		 11 C40 H54 O2 InChI=1S/C40H54O2/c1-29(1
    7-13-19-31(3)21-23-37-33(
    5)25-35(41)27-39(37,7)8)1
    5-11-12-16-30(2)18-14-20-
    32(4)22-24-38-34(6)26-36(
    42)28-40(38,9)10/h11-21,2
    3,25,35-37,41-42H,26-28H2
    ,1-10H3/b12-11+,17-13+,18
    -14+,23-21+,29-15+,30-16+
    ,31-19+,32-20+/t35-,36+,3
    7-/m0/s1;
    VAGYSFRRYPPSFX-RLVOMNFVSA-N    		 CC(=C\C=C\C=C(C)\C=C\C=C(C)\C#CC1=C(C)C[
    C@@H](O)CC1(C)C)/C=C/C=C(C)/C=C/[C@H]2C(
    =C[C@H](O)CC2(C)C)C; CC1=C(C(C[C@@H](C1)
    O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C
    /C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)
    C)/C)/C; CC(=CC=CC=C(C)C=CC=C(C)C#CC1=C(
    C)C[CH](O)CC1(C)C)C=CC=C(C)C=C[CH]2C(=C[
    CH](O)CC2(C)C)C; CC1=C(C(CC(C1)O)(C)C)C#
    CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC
    (CC2(C)C)O)C)C)C    		 (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol;
    Monadoxanthin
    24491
    II4
    DB07972
    ZINC000001431382    		 2 C14 H13 N3 InChI=1S/C14H13N3/c1-10-3
    -2-4-12(7-10)17-9-16-13-8
    -11(15)5-6-14(13)17/h2-9H
    ,15H2,1H3;
    VFSVFGIODYZMOF-UHFFFAOYSA-N    		 Cc1cccc(c1)n2cnc3c2ccc(c3)N; n2c1cc(ccc1
    n(c2)c3cc(ccc3)C)N; Cc1cccc(c1)n2cnc3cc(
    N)ccc23    		 1-(3-METHYLPHENYL)-1H-BENZIMIDAZOL-5-AMINE
    24492
    II5
    CHEMBL3685439
    ZINC000140735966    		 1 C21 H24 N8 O3 InChI=1S/C21H24N8O3/c1-22
    -21(31)19-17(11-25-29(19)
    7-8-32-2)28-20(30)18-16(2
    6-14-9-23-12-24-10-14)6-5
    -15(27-18)13-3-4-13/h5-6,
    9-13,26H,3-4,7-8H2,1-2H3,
    (H,22,31)(H,28,30);
    ZWUJHQATHVUVOH-UHFFFAOYSA-N    		 CNC(=O)c1c(cnn1CCOC)NC(=O)c2c(ccc(n2)C3C
    C3)Nc4cncnc4; CNC(=O)c1n(CCOC)ncc1NC(=O)
    c2nc(ccc2Nc3cncnc3)C4CC4; COCCn1ncc(NC(=
    O)c2nc(ccc2Nc2cncnc2)C2CC2)c1C(=O)NC    		 6-cyclopropyl-N-[1-(2-methoxyethyl)-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    24493
    II6
    ZINC000004713437    		 1 C9 H19 N O InChI=1S/C9H19NO/c1-7-2-8
    (5-10)4-9(3-7)6-11/h7-9,1
    1H,2-6,10H2,1H3/t7-,8+,9-
    /m1/s1;
    OCRWQOBBCGSFAT-HRDYMLBCSA-N    		 C[C@@H]1C[C@H](CN)C[C@H](CO)C1; C[C@@H]1
    C[C@@H](C[C@@H](C1)CO)CN; C[CH]1C[CH](CN
    )C[CH](CO)C1; CC1CC(CC(C1)CO)CN    		 [(1R,3S,5R)-3-(aminomethyl)-5-methyl-cyclohexyl]methanol
    24494
    II7
    ZINC000100017139    		 0 C5 H9 N O2 InChI=1S/C5H9NO2/c6-4-1-3
    (2-4)5(7)8/h3-4H,1-2,6H2,
    (H,7,8)/t3-,4+;
    YRGRLZXBOJQQDP-ZXZARUISSA-N    		 N[CH]1C[CH](C1)C(O)=O; C1C(CC1N)C(=O)O;
    N[C@@H]1C[C@@H](C1)C(O)=O    		 cis-3-aminocyclobutane carboxylic acid;
    3-azanylcyclobutane-1-carboxylic acid
    24495
    II9    		 4 C22 H19 N5 O2 InChI=1S/C22H19N5O2/c1-13
    -7-6-10-16(24-13)22(29)27
    -17-12-19-18(11-15(17)21(
    28)23-2)25-20(26-19)14-8-
    4-3-5-9-14/h3-12H,1-2H3,(
    H,23,28)(H,25,26)(H,27,29
    );
    FEZUIXBPOZHUAQ-UHFFFAOYSA-N    		 CNC(=O)c1cc2nc([nH]c2cc1NC(=O)c3cccc(C)n
    3)c4ccccc4; Cc1cccc(n1)C(=O)Nc2cc3c(cc2C
    (=O)NC)nc([nH]3)c4ccccc4; Cc1cccc(n1)C(=
    O)Nc1cc2[NH]c(nc2cc1C(=O)NC)c1ccccc1    		 N-methyl-6-[(6-methylpyridine-2-carbonyl)amino]-2-phenyl-1H-benzimidazole-5-carboxamide
    24496
    IIA
    CHEMBL182746
    ZINC000013646511    		 1 C25 H27 Cl N4 O2 S InChI=1S/C25H27ClN4O2S/c1
    -16(2)29-11-9-18(10-12-29
    )27-25(31)21-13-17-5-3-4-
    6-20(17)30(21)15-19-14-22
    (32-28-19)23-7-8-24(26)33
    -23/h3-8,13-14,16,18H,9-1
    2,15H2,1-2H3,(H,27,31);
    MMGXOGPDBICRQF-UHFFFAOYSA-N    		 Clc5sc(c1onc(c1)Cn4c2ccccc2cc4C(=O)NC3CC
    N(C(C)C)CC3)cc5; CC(C)N1CCC(CC1)NC(=O)c2
    cc3ccccc3n2Cc4cc(on4)c5sc(Cl)cc5; CC(C)N
    1CCC(CC1)NC(=O)c2cc3ccccc3n2Cc4cc(on4)c5
    ccc(s5)Cl    		 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE
    24497
    IIB
    CHEMBL191394
    ZINC000003816191    		 1 C27 H28 Cl N5 O2 S InChI=1S/C27H28ClN5O2S/c1
    -16(2)32-11-9-18(10-12-32
    )30-27(34)26-21(14-29)20-
    6-4-5-17(3)25(20)33(26)15
    -19-13-22(35-31-19)23-7-8
    -24(28)36-23/h4-8,13,16,1
    8H,9-12,15H2,1-3H3,(H,30,
    34);
    MCLVKEPZVPUETD-UHFFFAOYSA-N    		 CC(C)N1CCC(CC1)NC(=O)c2n(Cc3cc(on3)c4sc(
    Cl)cc4)c5c(C)cccc5c2C#N; Cc1cccc2c1n(c(c
    2C#N)C(=O)NC3CCN(CC3)C(C)C)Cc4cc(on4)c5c
    cc(s5)Cl; Clc5sc(c1onc(c1)Cn4c2c(cccc2c(
    C#N)c4C(=O)NC3CCN(C(C)C)CC3)C)cc5    		 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-3-CYANO-N-(1-ISOPROPYLPIPERIDIN-4-YL)-7-METHYL-1H-INDOLE-2-CARBOXAMIDE;
    1-[5-(5-CHLORO-THIOPHEN-2-YL)-ISOXAZOL-3-YLMETHYL]-3-CYANO-7-METHYL-1H-INDOLE-2-CARBOXYLIC ACID (1-ISOPROPYL-PIPERIDIN-4-YL)-AMIDE
    24498
    IIC
    DB02356
    ZINC000103546037    		 0 C11 H15 N5 O4 InChI=1S/C11H15N5O4/c12-7
    (4-17)10-15-8(1-6-2-13-5-
    14-6)11(20)16(10)3-9(18)1
    9/h2,5,7,10,17H,1,3-4,12H
    2,(H,13,14)(H,18,19)/t7-,
    10-/m0/s1;
    ZUHFMWFOPOTPRB-XVKPBYJWSA-N    		 N[C@@H](CO)[C@H]1N=C(Cc2[nH]cnc2)C(=O)N1
    CC(O)=O; O=C1C(=NC(N1CC(=O)O)C(N)CO)Cc2c
    ncn2; N[CH](CO)[CH]1N=C(Cc2[nH]cnc2)C(=O
    )N1CC(O)=O; c1c([nH]cn1)CC2=NC(N(C2=O)CC
    (=O)O)C(CO)N; c1c([nH]cn1)CC2=NC(N(C2=O)
    CC(=O)O)[C@H](CO)N    		 4-IMIDAZOLMETHYLENE-5-IMIDAZOLONE CHROMOPHORE
    24499
    IID
    CHEMBL182323
    DB07973
    ZINC000012355093    		 1 C25 H31 N3 O2 InChI=1S/C25H31N3O2/c1-18
    (2)27-13-11-21(12-14-27)2
    6-25(29)24-16-20-8-4-5-10
    -23(20)28(24)17-19-7-6-9-
    22(15-19)30-3/h4-10,15-16
    ,18,21H,11-14,17H2,1-3H3,
    (H,26,29);
    GIPCBGDQVGKMPO-UHFFFAOYSA-N    		 O=C(NC1CCN(C(C)C)CC1)c3cc2ccccc2n3Cc4ccc
    c(OC)c4; CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc
    3n2Cc4cccc(c4)OC; COc1cccc(Cn2c(cc3ccccc
    23)C(=O)NC4CCN(CC4)C(C)C)c1    		 N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE;
    1-(3-METHOXY-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID (1-ISOPROPYL-PIPERIDIN- 4-YL)-AMIDE
    24500
    IIE
    CHEMBL368238
    DB07974
    ZINC000013646547    		 1 C25 H29 Cl N4 O2 InChI=1S/C25H29ClN4O2/c1-
    17(2)29-13-11-21(12-14-29
    )28-25(32)23-15-18-5-3-4-
    6-22(18)30(23)16-24(31)27
    -20-9-7-19(26)8-10-20/h3-
    10,15,17,21H,11-14,16H2,1
    -2H3,(H,27,31)(H,28,32);
    BDLMBQRBNPDCSS-UHFFFAOYSA-N    		 CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2CC(=O)
    Nc4ccc(cc4)Cl; Clc1ccc(cc1)NC(=O)Cn2c4cc
    ccc4cc2C(=O)NC3CCN(C(C)C)CC3; CC(C)N1CCC
    (CC1)NC(=O)c2cc3ccccc3n2CC(=O)Nc4ccc(Cl)
    cc4    		 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE
    24501
    IIG
    CHEMBL526305
    ZINC000101176322    		 2 C22 H28 F3 N O3 InChI=1S/C22H28F3NO3/c1-2
    0(28,22(23,24)25)15-4-2-1
    4(3-5-15)19(27)26(17-8-9-
    17)18-10-12-21(29,13-11-1
    8)16-6-7-16/h2-5,16-18,28
    -29H,6-13H2,1H3/t18-,20-,
    21+/m0/s1;
    SWXZIRVTPISJMP-SESVDKBCSA-N    		 FC(F)(F)C(O)(c1ccc(cc1)C(=O)N(C3CCC(O)(C
    2CC2)CC3)C4CC4)C; CC(c1ccc(cc1)C(=O)N(C2
    CC2)C3CCC(CC3)(C4CC4)O)(C(F)(F)F)O; C[C@
    ](c1ccc(cc1)C(=O)N(C2CC2)C3CCC(CC3)(C4CC
    4)O)(C(F)(F)F)O; C[C@](O)(c1ccc(cc1)C(=O
    )N(C2CC2)[C@@H]3CC[C@](O)(CC3)C4CC4)C(F)
    (F)F; C[C](O)(c1ccc(cc1)C(=O)N(C2CC2)[CH
    ]3CC[C](O)(CC3)C4CC4)C(F)(F)F    		 N-cyclopropyl-N-(cis-4-cyclopropyl-4-hydroxycyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
    24502
    IIH
    CHEMBL4075903    		 2 C13 H6 Cl I2 N O2 InChI=1S/C13H6ClI2NO2/c14
    -7-2-1-3-10-12(7)19-13(17
    -10)6-4-8(15)11(18)9(16)5
    -6/h1-5,18H;
    VVINERCPKRFEOL-UHFFFAOYSA-N    		 Ic3cc(c1nc2cccc(Cl)c2o1)cc(I)c3O; c1cc2c
    (c(c1)Cl)oc(n2)c3cc(c(c(c3)I)O)I; Oc1c(I
    )cc(cc1I)c2oc3c(Cl)cccc3n2    		 4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol;
    2-(3,5-Diiodo-4-hydroxyphenyl)-7-chlorobenzoxazole
    24503
    III
    ZINC000041147074    		 3 C14 H18 N4 InChI=1S/C14H18N4/c1-17(2
    )13-11-7-3-4-8-12(11)15-1
    4(16-13)18-9-5-6-10-18/h3
    -4,7-8H,5-6,9-10H2,1-2H3;
    VONNLDQOEHSECV-UHFFFAOYSA-N    		 CN(C)c1c2ccccc2nc(n1)N3CCCC3; CN(C)c1nc(
    nc2ccccc12)N3CCCC3    		 ~{N},~{N}-dimethyl-2-pyrrolidin-1-yl-quinazolin-4-amine
    24504
    IIL
    CHEMBL56053
    DB01739
    ZINC000000388312    		 0 C6 H13 N O2 InChI=1S/C6H13NO2/c1-3-4(
    2)5(7)6(8)9/h4-5H,3,7H2,1
    -2H3,(H,8,9)/t4-,5+/m1/s1;
    AGPKZVBTJJNPAG-UHNVWZDZSA-N    		 CC[C@@H](C)[C@@H](C(=O)O)N; CCC(C)C(C(=O
    )O)N; CC[CH](C)[CH](N)C(O)=O; O=C(O)C(N)
    C(C)CC; CC[C@@H](C)[C@H](N)C(O)=O    		 ISO-ISOLEUCINE;
    ALLO-ISOLEUCINE
    24505
    IIM
    ZINC000003815700    		 1 C21 H16 F N3 O S InChI=1S/C21H16FN3OS/c1-2
    7(26)18-8-4-16(5-9-18)21-
    24-19(14-2-6-17(22)7-3-14
    )20(25-21)15-10-12-23-13-
    11-15/h2-13H,1H3,(H,24,25
    )/t27-/m0/s1;
    CDMGBJANTYXAIV-MHZLTWQESA-N    		 C[S@](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2
    )c4ccc(F)cc4; C[S](=O)c1ccc(cc1)c2[nH]c(
    c3ccncc3)c(n2)c4ccc(F)cc4; CS(=O)c1ccc(c
    c1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4    		 4-[4-(4-fluorophenyl)-2-[4-[methyl(oxidanyl)-$l^{3}-sulfanyl]phenyl]-1~{H}-imidazol-5-yl]pyridine
    24506
    IIN
    ZINC000028471878    		 0 C15 H14 N2 O InChI=1S/C15H14N2O/c1-17-
    14(18)12-9-5-6-10-13(12)1
    5(17,16)11-7-3-2-4-8-11/h
    2-10H,16H2,1H3/t15-/m1/s1;
    UFKAZIHEPKPBQF-OAHLLOKOSA-N    		 CN1C(=O)c2ccccc2C1(c3ccccc3)N; CN1C(=O)c
    2ccccc2[C]1(N)c3ccccc3; O=C3c1ccccc1C(c2
    ccccc2)(N)N3C; CN1C(=O)c2ccccc2[C@]1(c3c
    cccc3)N; CN1C(=O)c2ccccc2[C@@]1(N)c3cccc
    c3    		 2-METHYL-3-AMINO-3-PHENYLISOINDOL-1-ONE
    24507
    IIP    		 0 C30 H41 N12 O5 InChI=1S/C30H40N12O5/c1-3
    8(2)12-7-9-31-24(43)8-10-
    33-27(44)21-14-19(16-40(2
    1)4)34-28(45)22-15-20(17-
    41(22)5)35-30(47)26-36-23
    (18-42(26)6)37-29(46)25-3
    2-11-13-39(25)3/h11,13-18
    H,7-10,12H2,1-6H3,(H,31,4
    3)(H,33,44)(H,34,45)(H,35
    ,47)(H,37,46)/p+1;
    IILSDRPSIOPDCJ-UHFFFAOYSA-O    		 Cn1ccnc1C(=O)Nc2cn(c(n2)C(=O)Nc3cc(n(c3)
    C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCC[NH
    +](C)C)C; O=C(c2nc(NC(=O)c1nccn1C)cn2C)N
    c4cc(C(=O)Nc3cc(C(=O)NCCC(=O)NCCC[NH+](C
    )C)n(c3)C)n(c4)C; Cn1ccnc1C(=O)Nc2cn(C)c
    (n2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)
    C(=O)NCCC(=O)NCCC[NH+](C)C    		 IMIDAZOLE-PYRROLE POLYAMIDE
    24508
    IIQ
    CHEMBL5220465    		 1 C21 H22 N6 O3 InChI=1S/C21H22N6O3/c1-3-
    7-27-12-16(20-18(27)5-4-1
    5(13-28)25-20)21(29)26-19
    -9-17(23-6-8-30-2)14(10-2
    2)11-24-19/h4-5,9,11-13H,
    3,6-8H2,1-2H3,(H2,23,24,2
    6,29);
    VENQMPULOCFARJ-UHFFFAOYSA-N    		 CCCn1cc(C(=O)Nc2cc(NCCOC)c(cn2)C#N)c3nc(
    C=O)ccc13; CCCn1cc(c2c1ccc(n2)C=O)C(=O)N
    c3cc(c(cn3)C#N)NCCOC    		 ~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-propyl-pyrrolo[3,2-b]pyridine-3-carboxamide
    24509
    IIR    		 8 C22 H19 N5 O InChI=1S/C22H19N5O/c1-26-
    13-18(15-5-3-2-4-6-15)23-
    20(26)11-9-17-10-12-21-24
    -22(16-7-8-16)19(14-28)27
    (21)25-17/h2-6,10,12-13,1
    6,28H,7-8,14H2,1H3;
    NRZGQNLAJIVVOU-UHFFFAOYSA-N    		 Cn1cc(nc1C#Cc2ccc3nc(c(n3n2)CO)C4CC4)c5c
    cccc5; Cn1cc(nc1C#Cc2ccc3nc(C4CC4)c(CO)n
    3n2)c5ccccc5; Cn1cc(nc1C#Cc1ccc2nc(c(CO)
    n2n1)C1CC1)c1ccccc1    		 {(4S)-2-cyclopropyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazin-3-yl}methanol
    24510
    IIS
    ZINC000014982080    		 2 C5 H5 I N2 InChI=1S/C5H5IN2/c6-4-1-2
    -8-5(7)3-4/h1-3H,(H2,7,8);
    RSMQQONIFJLFAK-UHFFFAOYSA-N    		 c1cnc(cc1I)N; Nc1cc(I)ccn1 4-iodanylpyridin-2-amine
    24511
    IIU    		 4 C20 H16 Cl N5 O InChI=1S/C20H16ClN5O/c1-2
    -15-10-14(11-17(21)22-15)
    20(27)23-16-8-9-26-18(12-
    16)24-19(25-26)13-6-4-3-5
    -7-13/h3-12H,2H2,1H3,(H,2
    3,27);
    OBEWJPYKZLVLHV-UHFFFAOYSA-N    		 CCc1cc(cc(Cl)n1)C(=O)Nc1ccn2nc(nc2c1)c1c
    cccc1; CCc1cc(cc(n1)Cl)C(=O)Nc2ccn3c(c2)
    nc(n3)c4ccccc4; CCc1cc(cc(Cl)n1)C(=O)Nc2
    ccn3nc(nc3c2)c4ccccc4    		 2-chloro-6-ethyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
    24512
    IIV    		 1 C9 H12 Br N3 O3 InChI=1S/C9H12BrN3O3/c1-6
    (14)13-7(5-8(11)15)9(16)1
    2-4-2-3-10/h7H,4-5H2,1H3,
    (H2,11,15)(H,12,16)(H,13,
    14)/t7-/m0/s1;
    JMTFRQZEUVQLRL-ZETCQYMHSA-N    		 CC(=O)N[CH](CC(N)=O)C(=O)NCC#CBr; CC(=O)
    N[C@@H](CC(N)=O)C(=O)NCC#CBr; CC(=O)NC(C
    C(=O)N)C(=O)NCC#CBr; CC(=O)N[C@@H](CC(=O
    )N)C(=O)NCC#CBr    		 (2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)butanediamide
    24513
    IIW
    CHEMBL5220620    		 1 C24 H26 Br N7 O4 InChI=1S/C24H26BrN7O4/c1-
    35-7-2-27-19-11-22(28-13-
    16(19)12-26)30-24(34)17-1
    4-32(4-3-31-5-8-36-9-6-31
    )21-10-18(25)20(15-33)29-
    23(17)21/h10-11,13-15H,2-
    9H2,1H3,(H2,27,28,30,34);
    FNGUXMMZSCMHDU-UHFFFAOYSA-N    		 COCCNc1cc(ncc1C#N)NC(=O)c2cn(c3c2nc(c(c3
    )Br)C=O)CCN4CCOCC4; COCCNc1cc(NC(=O)c2cn
    (CCN3CCOCC3)c4cc(Br)c(C=O)nc24)ncc1C#N    		 6-bromanyl-~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
    24514
    IIX    		 4 C17 H17 N7 O2 InChI=1S/C17H17N7O2/c1-23
    -15(11(10-19-23)17(26)24-
    7-4-8-24)16(25)20-14-9-13
    (21-22-14)12-5-2-3-6-18-1
    2/h2-3,5-6,9-10H,4,7-8H2,
    1H3,(H2,20,21,22,25);
    QDVCDECQBDYFIR-UHFFFAOYSA-N    		 Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cc([nH]n3
    )c4ccccn4; Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3
    cc([nH]n3)c4ccccn4; O=C(Nc1cc([NH]n1)c1c
    cccn1)c1c(cnn1C)C(=O)N1CCC1    		 4-(azetidine-1-carbonyl)-1-methyl-N-[5-(pyridin-2-yl)-1H-pyrazol-3-yl]-1H-pyrazole-5-carboxamide
    24515
    IIY    		 1 C7 H10 N2 O2 InChI=1S/C7H10N2O2/c1-3-4
    -8-7(11)5-9-6(2)10/h3-4H,
    1,5H2,2H3,(H,9,10)/b8-4+;
    DSHANFFIVIVYBG-XBXARRHUSA-N    		 CC(=O)NCC(=O)N=CC=C; CC(=O)NCC(=O)/N=C/C
    =C    		 (~{N}~{E})-2-acetamido-~{N}-prop-2-enylidene-ethanamide
    24516
    IIZ    		 2 C20 H20 F N5 O2 S InChI=1S/C20H20FN5O2S/c1-
    3-8-26(2)10-17-23-16(11-2
    9-17)20(27)9-15(22-12-20)
    19-24-18(25-28-19)13-4-6-
    14(21)7-5-13/h1,4-7,11,15
    ,22,27H,8-10,12H2,2H3/t15
    -,20-/m1/s1;
    IWVIDKYNXZMILL-FOIQADDNSA-N    		 CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3o
    nc(n3)c4ccc(F)cc4; CN(CC#C)Cc1nc(cs1)C2(
    CC(NC2)c3nc(no3)c4ccc(cc4)F)O; CN(CC#C)C
    c1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4cc
    c(cc4)F)O; CN(CC#C)Cc1scc(n1)[C]2(O)CN[C
    H](C2)c3onc(n3)c4ccc(F)cc4    		 (3~{R},5~{R})-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol
    24517
    IJ0    		 4 C20 H15 F2 N5 InChI=1S/C20H15F2N5/c1-13
    -19(20(21)22)24-18-11-9-1
    5(25-27(13)18)8-10-17-23-
    16(12-26(17)2)14-6-4-3-5-
    7-14/h3-7,9,11-12,20H,1-2
    H3;
    QFLLCXKNGXVARH-UHFFFAOYSA-N    		 Cn1cc(nc1C#Cc2ccc3nc(C(F)F)c(C)n3n2)c4cc
    ccc4; Cc1c(nc2n1nc(cc2)C#Cc3nc(cn3C)c4cc
    ccc4)C(F)F; FC(F)c1nc2ccc(nn2c1C)C#Cc1nc
    (cn1C)c1ccccc1    		 (4S)-2-(difluoromethyl)-3-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine
    24518
    IJ1
    CHEMBL5181961
    ZINC000083356884    		 1 C10 H15 N O3 S InChI=1S/C10H15NO3S/c1-9-
    3-2-4-10(7-9)8-11-5-6-15(
    12,13)14/h2-4,7,11H,5-6,8
    H2,1H3,(H,12,13,14);
    KFWFDYYSPMOXBY-UHFFFAOYSA-N    		 Cc1cccc(c1)CNCCS(=O)(=O)O; Cc1cccc(CNCC[
    S](O)(=O)=O)c1; O=S(=O)(O)CCNCc1cccc(c1)
    C    		 2-[(3-methylbenzyl)amino]ethanesulfonic acid
    24519
    IJ2
    ZINC000083344379    		 1 C7 H11 N O4 S InChI=1S/C7H11NO4S/c9-13(
    10,11)5-3-8-6-7-2-1-4-12-
    7/h1-2,4,8H,3,5-6H2,(H,9,
    10,11);
    HKTRCFGIKAIPHE-UHFFFAOYSA-N    		 O[S](=O)(=O)CCNCc1occc1; O=S(=O)(O)CCNCc
    1occc1; c1cc(oc1)CNCCS(=O)(=O)O    		 2-[(furan-2-ylmethyl)amino]ethanesulfonic acid
    24520
    IJ3    		 1 C10 H19 Br N2 O2 InChI=1S/C10H19BrN2O2/c1-
    7(2)9(13-8(3)14)10(15)12-
    6-4-5-11/h7,9H,4-6H2,1-3H
    3,(H,12,15)(H,13,14)/t9-/
    m0/s1;
    IEVYCEWEWALKSB-VIFPVBQESA-N    		 CC(C)[C@@H](C(=O)NCCCBr)NC(=O)C; CC(C)[C
    @H](NC(C)=O)C(=O)NCCCBr; CC(C)[CH](NC(C)
    =O)C(=O)NCCCBr; CC(C)C(C(=O)NCCCBr)NC(=O
    )C    		 (2~{S})-2-acetamido-~{N}-(3-bromanylpropyl)-3-methyl-butanamide
    24521
    IJ4
    ZINC000083376862    		 1 C10 H14 F N O3 S InChI=1S/C10H14FNO3S/c1-8
    -6-9(2-3-10(8)11)7-12-4-5
    -16(13,14)15/h2-3,6,12H,4
    -5,7H2,1H3,(H,13,14,15);
    FDPJRTHZQIQRJH-UHFFFAOYSA-N    		 Cc1cc(ccc1F)CNCCS(=O)(=O)O; Cc1cc(CNCC[S
    ](O)(=O)=O)ccc1F; Fc1ccc(cc1C)CNCCS(=O)(
    =O)O    		 2-[(4-fluoro-3-methylbenzyl)amino]ethanesulfonic acid
    24522
    IJ5    		 6 C8 H6 Cl N O InChI=1S/C8H6ClNO/c9-7-4-
    2-1-3-6(7)8(11)5-10/h1-4,
    8,11H/t8-/m0/s1;
    ZECLJEYAWRQVIB-QMMMGPOBSA-N    		 c1ccc(c(c1)C(C#N)O)Cl; O[CH](C#N)c1ccccc
    1Cl; c1ccc(c(c1)[C@H](C#N)O)Cl; O[C@@H](
    C#N)c1ccccc1Cl    		 (2~{R})-2-(2-chlorophenyl)-2-oxidanyl-ethanenitrile;
    (R)-2-chloromandelonitrile
    24523
    IJ6
    ZINC000083351580    		 1 C9 H19 N O3 S InChI=1S/C9H19NO3S/c11-14
    (12,13)7-6-10-8-9-4-2-1-3
    -5-9/h9-10H,1-8H2,(H,11,1
    2,13);
    UMTSMLKBBCGVNJ-UHFFFAOYSA-N    		 C1CCC(CC1)CNCCS(=O)(=O)O; O[S](=O)(=O)CC
    NCC1CCCCC1; O=S(=O)(O)CCNCC1CCCCC1    		 2-[(cyclohexylmethyl)amino]ethanesulfonic acid
    24524
    IJ7    		 1 C21 H18 N6 O2 InChI=1S/C21H18N6O2/c28-2
    0-16-7-14(4-3-13(16)8-24-
    20)26-21(29)19-18(25-15-9
    -22-11-23-10-15)6-5-17(27
    -19)12-1-2-12/h3-7,9-12,2
    5H,1-2,8H2,(H,24,28)(H,26
    ,29);
    IDHJZGWRFDFBHP-UHFFFAOYSA-N    		 O=C1NCc2ccc(NC(=O)c3nc(ccc3Nc4cncnc4)C5C
    C5)cc12; O=C(Nc1cc2C(=O)NCc2cc1)c1nc(ccc
    1Nc1cncnc1)C1CC1; c1cc2c(cc1NC(=O)c3c(cc
    c(n3)C4CC4)Nc5cncnc5)C(=O)NC2    		 6-cyclopropyl-N-(3-oxo-2,3-dihydro-1H-isoindol-5-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    24525
    IJ8
    ZINC000002025033    		 2 C4 H8 O3 InChI=1S/C4H8O3/c5-3-1-7-
    2-4(3)6/h3-6H,1-2H2/t3-,4
    +;
    SSYDTHANSGMJTP-ZXZARUISSA-N    		 C1[C@H]([C@H](CO1)O)O; O[C@@H]1COC[C@@H]
    1O; C1C(C(CO1)O)O; O[CH]1COC[CH]1O    		 (3~{S},4~{R})-oxolane-3,4-diol
    24526
    IJ9    		 1 C20 H20 Br N5 O2 S InChI=1S/C20H20BrN5O2S/c1
    -3-8-26(2)10-17-23-16(11-
    29-17)20(27)9-15(22-12-20
    )19-24-18(25-28-19)13-4-6
    -14(21)7-5-13/h1,4-7,11,1
    5,22,27H,8-10,12H2,2H3/t1
    5-,20-/m1/s1;
    JXDHMKNOEOYBOX-FOIQADDNSA-N    		 CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc
    (n3)c4ccc(Br)cc4; CN(CC#C)Cc1nc(cs1)C2(C
    C(NC2)c3nc(no3)c4ccc(cc4)Br)O; CN(CC#C)C
    c1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4cc
    c(cc4)Br)O; CN(CC#C)Cc1scc(n1)[C@]2(O)CN
    [C@H](C2)c3onc(n3)c4ccc(Br)cc4    		 (3~{R},5~{R})-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol
    24527
    IJA    		 4 C22 H19 N9 O2 InChI=1S/C22H19N9O2/c1-30
    -19(16(12-25-30)20(32)23-
    11-15-7-9-24-29-15)21(33)
    27-18-8-10-31-13-17(26-22
    (31)28-18)14-5-3-2-4-6-14
    /h2-10,12-13H,11H2,1H3,(H
    ,23,32)(H,24,29)(H,26,27,
    28,33);
    DQNZQJQHFIIAND-UHFFFAOYSA-N    		 Cn1ncc(C(=O)NCc2cc[nH]n2)c1C(=O)Nc3ccn4c
    c(nc4n3)c5ccccc5; Cn1c(c(cn1)C(=O)NCc2cc
    [nH]n2)C(=O)Nc3ccn4cc(nc4n3)c5ccccc5; O=
    C(NCc1cc[NH]n1)c1cnn(C)c1C(=O)Nc1ccn2cc(
    nc2n1)c1ccccc1    		 1-methyl-N~5~-[(4S)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-N~4~-[(1H-pyrazol-3-yl)methyl]-1H-pyrazole-4,5-dicarboxamide
    24528
    IJB    		 1 C16 H12 N2 O3 InChI=1S/C16H12N2O3/c17-1
    1-5-6-12-13(15(19)18-14(1
    2)8-11)7-9-1-3-10(4-2-9)1
    6(20)21/h1-8H,17H2,(H,18,
    19)(H,20,21)/b13-7+;
    ZHACTBVJLNRYNH-NTUHNPAUSA-N    		 c1cc(ccc1/C=C/2\c3ccc(cc3NC2=O)N)C(=O)O;
    Nc1ccc2c(NC(=O)C2=Cc3ccc(cc3)C(O)=O)c1;
    c1cc(ccc1C=C2c3ccc(cc3NC2=O)N)C(=O)O; N
    c1ccc\2c(NC(=O)C\2=C/c3ccc(cc3)C(O)=O)c1    		 4-[(~{E})-(6-azanyl-2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid
    24529
    IJC
    ZINC000031333251    		 9 C13 H11 Cl N4 O6 S InChI=1S/C13H11ClN4O6S/c1
    -24-10-6-9(14)15-12(16-10
    )17-13(21)18-25(22,23)8-5
    -3-2-4-7(8)11(19)20/h2-6H
    ,1H3,(H,19,20)(H2,15,16,1
    7,18,21);
    RIUXZHMCCFLRBI-UHFFFAOYSA-N    		 COc1cc(Cl)nc(NC(=O)N[S](=O)(=O)c2ccccc2C
    (O)=O)n1; COc1cc(nc(n1)NC(=O)NS(=O)(=O)c
    2ccccc2C(=O)O)Cl    		 2-[(4-chloranyl-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
    24530
    IJD
    CHEMBL3639410
    ZINC000096167385    		 4 C25 H27 N9 O InChI=1S/C25H27N9O/c1-33(
    2)11-12-34-23(13-22(32-34
    )20-5-3-4-10-28-20)31-25(
    35)24-21(29-18-14-26-16-2
    7-15-18)9-8-19(30-24)17-6
    -7-17/h3-5,8-10,13-17,29H
    ,6-7,11-12H2,1-2H3,(H,31,
    35);
    YQBHCXNSRTWRPM-UHFFFAOYSA-N    		 CN(C)CCn1nc(cc1NC(=O)c2nc(ccc2Nc3cncnc3)
    C4CC4)c5ccccn5; CN(C)CCn1c(cc(n1)c2ccccn
    2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5; CN(C
    )CCn1nc(cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC
    1)c1ccccn1    		 6-cyclopropyl-N-{1-[2-(dimethylamino)ethyl]-3-(pyridin-2-yl)-1H-pyrazol-5-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    24531
    IJE    		 1 C17 H24 N3 O5 P InChI=1S/C17H24N3O5P/c1-2
    4-15-9-13-14(10-16(15)25-
    2)18-11-19-17(13)20-6-3-1
    2(4-7-20)5-8-26(21,22)23/
    h9-12H,3-8H2,1-2H3,(H2,21
    ,22,23);
    SNLWMWQNJTVWKD-UHFFFAOYSA-N    		 COc1cc2ncnc(N3CCC(CC3)CC[P](O)(O)=O)c2cc
    1OC; OP(O)(CCC1CCN(CC1)c3c2cc(c(cc2ncn3)
    OC)OC)=O; COc1cc2c(cc1OC)ncnc2N3CCC(CC3)
    CCP(=O)(O)O    		 {2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl}phosphonic acid
    24532
    IJF
    ZINC000021303779    		 2 C6 H6 Br N O InChI=1S/C6H6BrNO/c7-5-1-
    2-8-6(3-5)4-9/h1-3,9H,4H2;
    MHVUUSQGWMQSMH-UHFFFAOYSA-N    		 c1cnc(cc1Br)CO; OCc1cc(Br)ccn1 (4-bromanylpyridin-2-yl)methanol
    24533
    IJG    		 1 C21 H22 F3 N5 O2 S InChI=1S/C21H22F3N5O2S/c1
    -3-8-29(2)10-17-26-16(11-
    32-17)20(30)9-15(25-12-20
    )19-27-18(28-31-19)13-4-6
    -14(7-5-13)21(22,23)24/h3
    -7,11,15,25,30H,1,8-10,12
    H2,2H3/t15-,20-/m1/s1;
    ZYECLZZNHRXPLL-FOIQADDNSA-N    		 CN(CC=C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4c
    cc(cc4)C(F)(F)F)O; CN(CC=C)Cc1nc(cs1)[C@
    ]2(C[C@@H](NC2)c3nc(no3)c4ccc(cc4)C(F)(F
    )F)O; CN(CC=C)Cc1scc(n1)[C]2(O)CN[CH](C2
    )c3onc(n3)c4ccc(cc4)C(F)(F)F; CN(CC=C)Cc
    1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4cc
    c(cc4)C(F)(F)F    		 (3~{R},5~{R})-3-[2-[[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
    24534
    IJH    		 4 C20 H21 N5 InChI=1S/C20H21N5/c1-14-1
    5(2)25-20(21-14)12-10-17(
    23-25)9-11-19-22-18(13-24
    (19)3)16-7-5-4-6-8-16/h4-
    8,10,12-13H,9,11H2,1-3H3;
    CJQVUNRRLHJYNZ-UHFFFAOYSA-N    		 Cn1cc(nc1CCc1ccc2nc(C)c(C)n2n1)c1ccccc1;
    Cn1cc(nc1CCc2ccc3nc(C)c(C)n3n2)c4ccccc4
    ; Cc1c(n2c(n1)ccc(n2)CCc3nc(cn3C)c4ccccc
    4)C    		 (4S)-2,3-dimethyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]imidazo[1,2-b]pyridazine
    24535
    IJI    		 1 C11 H19 N5 O2 InChI=1S/C11H19N5O2/c1-3-
    6-14-10(18)9(16-8(2)17)5-
    4-7-15-11(12)13/h3,6,9H,1
    ,4-5,7H2,2H3,(H,16,17)(H4
    ,12,13,15)/b14-6-/t9-/m0/
    s1;
    SPVSLQNYRIRMJN-VYJZUSIPSA-N    		 CC(=O)N[CH](CCCNC(N)=N)C(=O)N=CC=C; CC(=
    O)N[C@@H](CCCNC(N)=N)C(=O)N=CC=C; CC(=O)
    NC(CCCNC(=N)N)C(=O)N=CC=C; [H]/N=C(\N)/N
    CCC[C@@H](C(=O)N=CC=C)NC(=O)C    		 (2~{S})-2-acetamido-5-carbamimidamido-~{N}-prop-2-enyl-pentanamide
    24536
    IJJ
    CHEMBL2097844
    ZINC000001428900    		 2 C21 H23 N3 O6 InChI=1S/C21H23N3O6/c1-26
    -15-7-5-13(11-17(15)28-3)
    9-10-22-20(25)21-23-19(24
    -30-21)14-6-8-16(27-2)18(
    12-14)29-4/h5-8,11-12H,9-
    10H2,1-4H3,(H,22,25);
    GVKZOYXTOVFRQE-UHFFFAOYSA-N    		 COc1ccc(cc1OC)CCNC(=O)c2nc(no2)c3ccc(c(c
    3)OC)OC; COc1ccc(CCNC(=O)c2onc(n2)c3ccc(
    OC)c(OC)c3)cc1OC    		 3-(3,4-dimethoxyphenyl)-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
    24537
    IJK    		 4 C19 H29 N9 InChI=1S/C19H29N9/c1-12(2
    )20-17-18-21-13(3)14(4)28
    (18)24-15(22-17)8-9-16-23
    -19(25-26(16)5)27-10-6-7-
    11-27/h12H,6-11H2,1-5H3,(
    H,20,22,24);
    QSNCXYJSYCNVBS-UHFFFAOYSA-N    		 Cc1c(n2c(n1)c(nc(n2)CCc3nc(nn3C)N4CCCC4)
    NC(C)C)C; Cn1nc(nc1CCc1nc(NC(C)C)c2nc(C)
    c(C)n2n1)N1CCCC1; CC(C)Nc1nc(CCc2nc(nn2C
    )N3CCCC3)nn4c(C)c(C)nc14    		 (8S)-6,7-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-N-(propan-2-yl)imidazo[2,1-f][1,2,4]triazin-4-amine
    24538
    IJL
    ZINC000000567121    		 1 C7 H6 I N O InChI=1S/C7H6INO/c8-6-3-1
    -5(2-4-6)7(9)10/h1-4H,(H2
    ,9,10);
    XRNBLQCAFWFFPM-UHFFFAOYSA-N    		 NC(=O)c1ccc(I)cc1; c1cc(ccc1C(=O)N)I 4-iodanylbenzamide
    24539
    IJM    		 3 C14 H8 F3 N5 O4 InChI=1S/C14H8F3N5O4/c15-
    14(16,17)7-3-5(12-19-21-2
    2-20-12)1-2-6(7)8-4-9(23)
    11(24)10(18-8)13(25)26/h1
    -4,24H,(H,18,23)(H,25,26)
    (H,19,20,21,22);
    CTOQHZRTEVUPLN-UHFFFAOYSA-N    		 c1cc(c(cc1c2[nH]nnn2)C(F)(F)F)C3=CC(=O)C
    (=C(N3)C(=O)O)O; OC(=O)C1=C(O)C(=O)C=C(N
    1)c2ccc(cc2C(F)(F)F)c3[nH]nnn3; O=C(O)C=
    1NC(=CC(=O)C=1O)c1ccc(cc1C(F)(F)F)c1nnn[
    NH]1    		 (6M)-3-hydroxy-4-oxo-6-[(4M)-4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-2-carboxylic acid
    24540
    IJN    		 4 C19 H16 Cl N3 O2 InChI=1S/C19H16ClN3O2/c1-
    11-18-22(2)19(24)14-9-8-1
    2(25-3)10-16(14)23(18)17(
    21-11)13-6-4-5-7-15(13)20
    /h4-10H,1-3H3;
    AHMFLINKVLCXJT-UHFFFAOYSA-N    		 Clc1ccccc1c1nc(C)c2n1c1cc(OC)ccc1C(=O)N2
    C; Cc1c2n(c(n1)c3ccccc3Cl)-c4cc(ccc4C(=O
    )N2C)OC; COc1ccc2C(=O)N(C)c3n(c2c1)c(nc3
    C)c4ccccc4Cl    		 (10S)-1-(2-chlorophenyl)-8-methoxy-3,4-dimethylimidazo[1,5-a]quinazolin-5(4H)-one
    24541
    IJO
    ZINC000008698203    		 1 C6 H6 Br N O InChI=1S/C6H6BrNO/c1-9-6-
    4-5(7)2-3-8-6/h2-4H,1H3;
    YFTGMMXMLPTTAY-UHFFFAOYSA-N    		 COc1cc(ccn1)Br; COc1cc(Br)ccn1 4-bromanyl-2-methoxy-pyridine
    24542
    IJP
    CHEMBL1414
    ZINC000000156386    		 1 C9 H10 O5 InChI=1S/C9H10O5/c1-13-6-
    3-5(9(11)12)4-7(14-2)8(6)
    10/h3-4,10H,1-2H3,(H,11,1
    2);
    JMSVCTWVEWCHDZ-UHFFFAOYSA-N    		 COc1cc(cc(c1O)OC)C(=O)O; COc1cc(cc(OC)c1
    O)C(O)=O    		 3,5-dimethoxy-4-oxidanyl-benzoic acid;
    Syringic acid
    24543
    IJQ
    CHEMBL3649576
    ZINC000144116608    		 4 C24 H24 N8 O2 InChI=1S/C24H24N8O2/c1-30
    -21(18(16-27-30)24(34)31-
    14-7-15-31)23(33)26-13-11
    -20-28-22(17-8-3-2-4-9-17
    )29-32(20)19-10-5-6-12-25
    -19/h2-6,8-10,12,16H,7,11
    ,13-15H2,1H3,(H,26,33);
    JWHPFPPHIBLION-UHFFFAOYSA-N    		 Cn1c(c(cn1)C(=O)N2CCC2)C(=O)NCCc3nc(nn3c
    4ccccn4)c5ccccc5; Cn1ncc(C(=O)N2CCC2)c1C
    (=O)NCCc3nc(nn3c4ccccn4)c5ccccc5; O=C(N1
    CCC1)c1cnn(C)c1C(=O)NCCc1nc(nn1c1ncccc1)
    c1ccccc1    		 4-(azetidine-1-carbonyl)-1-methyl-N-{2-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide
    24544
    IJR    		 2 C8 H11 Br N2 O2 InChI=1S/C8H11BrN2O2/c1-6
    (11-7(2)12)8(13)10-5-3-4-
    9/h6H,5H2,1-2H3,(H,10,13)
    (H,11,12)/t6-/m0/s1;
    LBAQBIGJPXWVEB-LURJTMIESA-N    		 CC(C(=O)NCC#CBr)NC(=O)C; C[CH](NC(C)=O)C
    (=O)NCC#CBr; C[C@@H](C(=O)NCC#CBr)NC(=O)
    C; C[C@H](NC(C)=O)C(=O)NCC#CBr    		 (2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)propanamide
    24545
    IJS    		 1 C21 H19 F3 N6 O4 S InChI=1S/C21H19F3N6O4S/c1
    -3-6-29(2)9-17-26-16(10-3
    5-17)20(31)8-14(25-11-20)
    19-27-18(28-34-19)13-5-4-
    12(21(22,23)24)7-15(13)30
    (32)33/h1,4-5,7,10,14,25,
    31H,6,8-9,11H2,2H3/t14-,2
    0-/m1/s1;
    COBDFCAWUNRFOD-JLTOFOAXSA-N    		 CN(CC#C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4c
    cc(cc4N(=O)=O)C(F)(F)F)O; CN(CC#C)Cc1scc
    (n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc4[
    N](=O)=O)C(F)(F)F; CN(CC#C)Cc1scc(n1)[C@
    ]2(O)CN[C@H](C2)c3onc(n3)c4ccc(cc4[N](=O
    )=O)C(F)(F)F; CN(CC#C)Cc1nc(cs1)[C@]2(C[
    C@@H](NC2)c3nc(no3)c4ccc(cc4N(=O)=O)C(F)
    (F)F)O    		 (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
    24546
    IJT    		 4 C20 H20 N4 O InChI=1S/C20H20N4O/c1-14-
    20(23-17-11-7-6-10-16(17)
    21-14)25-13-19-22-18(12-2
    4(19)2)15-8-4-3-5-9-15/h3
    -11,18H,12-13H2,1-2H3/t18
    -/m0/s1;
    PHLMYYFMVZEYAM-SFHVURJKSA-N    		 Cc1c(nc2ccccc2n1)OCC3=NC(CN3C)c4ccccc4;
    CN1CC(N=C1COc1nc2ccccc2nc1C)c1ccccc1; CN
    1C[CH](N=C1COc2nc3ccccc3nc2C)c4ccccc4; C
    N1C[C@H](N=C1COc2nc3ccccc3nc2C)c4ccccc4    		 2-methyl-3-{[(4R)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}quinoxaline
    24547
    IJU    		 1 C7 H8 Br N O InChI=1S/C7H8BrNO/c1-10-5
    -7-4-6(8)2-3-9-7/h2-4H,5H
    2,1H3;
    ZORPPTKICHKCHP-UHFFFAOYSA-N    		 COCc1cc(Br)ccn1; COCc1cc(ccn1)Br 4-bromanyl-2-(methoxymethyl)pyridine
    24548
    IJV
    CHEMBL225303
    ZINC000000152926    		 1 C9 H10 O4 InChI=1S/C9H10O4/c1-12-7-
    3-6(5-10)4-8(13-2)9(7)11/
    h3-5,11H,1-2H3;
    KCDXJAYRVLXPFO-UHFFFAOYSA-N    		 COc1cc(C=O)cc(OC)c1O; COc1cc(cc(c1O)OC)C
    =O    		 3,5-dimethoxy-4-oxidanyl-benzaldehyde;
    Syringaldehyde
    24549
    IJW    		 4 C23 H27 N5 O3 InChI=1S/C23H27N5O3/c1-28
    -12-19(15-5-3-2-4-6-15)26
    -20(28)14-31-23-21(22(29)
    25-17-9-10-30-13-17)27-18
    (11-24-23)16-7-8-16/h2-6,
    11,16-17,19H,7-10,12-14H2
    ,1H3,(H,25,29)/t17?,19-/m
    1/s1;
    MLECUKPIXKDSAC-WHCXFUJUSA-N    		 CN1CC(N=C1COc2c(nc(cn2)C3CC3)C(=O)NC4CCO
    C4)c5ccccc5; O=C(NC1CCOC1)c1nc(cnc1OCC1=
    NC(CN1C)c1ccccc1)C1CC1; CN1C[CH](N=C1COc
    2ncc(nc2C(=O)N[CH]3CCOC3)C4CC4)c5ccccc5;
    CN1C[C@@H](N=C1COc2ncc(nc2C(=O)N[C@@H]3
    CCOC3)C4CC4)c5ccccc5; CN1CC(N=C1COc2c(nc
    (cn2)C3CC3)C(=O)N[C@H]4CCOC4)c5ccccc5    		 6-cyclopropyl-3-{[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}-N-[(3R)-oxolan-3-yl]pyrazine-2-carboxamide
    24550
    IJX
    CHEMBL59019
    ZINC000000149704    		 1 C8 H8 Br N O InChI=1S/C8H8BrNO/c1-6(11
    )10-8-4-2-7(9)3-5-8/h2-5H
    ,1H3,(H,10,11);
    MSLICLMCQYQNPK-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)Br; CC(=O)Nc1ccc(Br)cc1 ~{N}-(4-bromophenyl)ethanamide
    24551
    IJY    		 1 C17 H15 F3 N4 O3 S InChI=1S/C17H15F3N4O3S/c1
    8-17(19,20)10-3-1-9(2-4-1
    0)14-23-15(27-24-14)11-5-
    16(26,8-21-11)12-7-28-13(
    6-25)22-12/h1-4,7,11,21,2
    5-26H,5-6,8H2/t11-,16-/m1
    /s1;
    CNTLIYFLZNNGNX-BDJLRTHQSA-N    		 OCc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4c
    cc(cc4)C(F)(F)F; c1cc(ccc1c2nc(on2)[C@H]
    3C[C@@](CN3)(c4csc(n4)CO)O)C(F)(F)F; c1c
    c(ccc1c2nc(on2)C3CC(CN3)(c4csc(n4)CO)O)C
    (F)(F)F; OCc1scc(n1)[C@]2(O)CN[C@H](C2)c
    3onc(n3)c4ccc(cc4)C(F)(F)F    		 (3~{R},5~{R})-3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
    24552
    IJZ
    CHEMBL1615017
    ZINC000001861052    		 2 C5 H5 N3 O4 InChI=1S/C5H5N3O4/c6-1-2(
    4(10)11)7-5(12)8-3(1)9/h6
    H2,(H,10,11)(H2,7,8,9,12);
    HWCXJKLFOSBVLH-UHFFFAOYSA-N    		 C1(=C(NC(=O)NC1=O)C(=O)O)N; NC1=C(NC(=O)
    NC1=O)C(O)=O    		 5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid;
    5-aminoorotic acid
    24553
    IK0    		 4 C19 H26 N8 O InChI=1S/C19H26N8O/c1-12-
    13(2)27-17(21-12)15(18(28
    )20-3)11-14(23-27)7-8-16-
    22-19(24-25(16)4)26-9-5-6
    -10-26/h11H,5-10H2,1-4H3,
    (H,20,28);
    QVYSNYAVPXYRGF-UHFFFAOYSA-N    		 Cc1c(n2c(n1)c(cc(n2)CCc3nc(nn3C)N4CCCC4)
    C(=O)NC)C; CNC(=O)c1cc(CCc2nc(nn2C)N3CCC
    C3)nn4c(C)c(C)nc14; Cn1nc(nc1CCc1cc(C(=O
    )NC)c2nc(C)c(C)n2n1)N1CCCC1    		 (4S)-N,2,3-trimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}imidazo[1,2-b]pyridazine-8-carboxamide
    24554
    IK1
    CHEMBL404609
    ZINC000022065874    		 2 C12 H11 N3 O2 S InChI=1S/C12H11N3O2S/c13-
    10(16)8-6-9(7-4-2-1-3-5-7
    )18-11(8)15-12(14)17/h1-6
    H,(H2,13,16)(H3,14,15,17);
    PSVUSJKZJQMCSP-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc(c(s2)NC(=O)N)C(=O)N; O=C(
    Nc1sc(cc1C(=O)N)c2ccccc2)N; NC(=O)Nc1sc(
    cc1C(N)=O)c2ccccc2    		 5-PHENYL-2-UREIDOTHIOPHENE-3-CARBOXAMIDE
    24555
    IK2
    DB02783
    ZINC000002047479    		 26 C10 H15 N2 O8 P InChI=1S/C10H15N2O8P/c1-6
    -10(15)8(3-12-19-5-9(13)1
    4)7(2-11-6)4-20-21(16,17)
    18/h2,12,15H,3-5H2,1H3,(H
    ,13,14)(H2,16,17,18);
    QYKRUCBLHROXCK-UHFFFAOYSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CNOCC(O)=O)c1O; O
    =P(O)(O)OCc1cnc(c(O)c1CNOCC(=O)O)C; Cc1c
    (c(c(cn1)COP(=O)(O)O)CNOCC(=O)O)O    		 4'-DEOXY-4'-ACETYLYAMINO-PYRIDOXAL-5'-PHOSPHATE
    24556
    IK3    		 1 C14 H18 N2 O3 InChI=1S/C14H18N2O3/c1-3-
    8-15-14(19)13(16-10(2)17)
    9-11-4-6-12(18)7-5-11/h3-
    7,13,18H,1,8-9H2,2H3,(H,1
    5,19)(H,16,17)/t13-/m0/s1;
    OVAVZWLRPFXTJT-ZDUSSCGKSA-N    		 CC(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCC=C; CC(
    =O)NC(Cc1ccc(cc1)O)C(=O)NCC=C; CC(=O)N[C
    @@H](Cc1ccc(cc1)O)C(=O)NCC=C; CC(=O)N[C@
    @H](Cc1ccc(O)cc1)C(=O)NCC=C    		 (2~{S})-2-acetamido-3-(4-hydroxyphenyl)-~{N}-prop-2-enyl-propanamide
    24557
    IK4
    CHEMBL458803
    ZINC000040862628    		 1 C23 H20 N2 O7 S InChI=1S/C23H20N2O7S/c24-
    13-15-1-3-16(4-2-15)14-32
    -19-7-5-17-6-8-20(12-18(1
    7)11-19)33(30,31)25-21(23
    (28)29)9-10-22(26)27/h1-8
    ,11-12,21,25H,9-10,14H2,(
    H,26,27)(H,28,29)/t21-/m1
    /s1;
    DRAFRFXITJJMML-OAQYLSRUSA-N    		 OC(=O)CC[C@@H](N[S](=O)(=O)c1ccc2ccc(OCc
    3ccc(cc3)C#N)cc2c1)C(O)=O; c1cc(ccc1COc2
    ccc3ccc(cc3c2)S(=O)(=O)N[C@H](CCC(=O)O)C
    (=O)O)C#N; OC(=O)CC[CH](N[S](=O)(=O)c1cc
    c2ccc(OCc3ccc(cc3)C#N)cc2c1)C(O)=O; c1cc
    (ccc1COc2ccc3ccc(cc3c2)S(=O)(=O)NC(CCC(=
    O)O)C(=O)O)C#N; O=C(O)C(NS(=O)(=O)c3ccc2
    c(cc(OCc1ccc(C#N)cc1)cc2)c3)CCC(=O)O    		 N-({7-[(4-cyanobenzyl)oxy]naphthalen-2-yl}sulfonyl)-D-glutamic acid
    24558
    IK5    		 1 C21 H21 F3 N6 O2 S InChI=1S/C21H21F3N6O2S/c1
    -3-6-30(2)9-17-27-16(10-3
    3-17)20(31)8-15(26-11-20)
    19-28-18(29-32-19)13-5-4-
    12(7-14(13)25)21(22,23)24
    /h1,4-5,7,10,15,26,31H,6,
    8-9,11,25H2,2H3/t15-,20-/
    m1/s1;
    SGWUDBLAHJGXJU-FOIQADDNSA-N    		 CN(CC#C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc
    (no3)c4ccc(cc4N)C(F)(F)F)O; CN(CC#C)Cc1s
    cc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(
    cc4N)C(F)(F)F; CN(CC#C)Cc1scc(n1)[C]2(O)
    CN[CH](C2)c3onc(n3)c4ccc(cc4N)C(F)(F)F;
    CN(CC#C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4c
    cc(cc4N)C(F)(F)F)O    		 (3~{R},5~{R})-5-[3-[2-azanyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol
    24559
    IK6    		 4 C21 H24 N7 O2 InChI=1S/C21H24N7O2/c1-26
    -18(20(30)27-9-5-10-27)15
    (12-22-26)19(29)24-17-8-1
    1-28-13-16(23-21(28)25-17
    )14-6-3-2-4-7-14/h2-4,6-8
    ,11,16,22H,5,9-10,12-13H2
    ,1H3,(H2,23,24,25,29)/t16
    -/m0/s1;
    FJGQIDWDQVPFBV-INIZCTEOSA-N    		 CN1NCC(=C1C(=O)N2CCC2)C(=O)Nc3cc[n]4C[C@
    H](Nc4n3)c5ccccc5; CN1C(=C(CN1)C(=O)NC2=
    CC=[N]3CC(NC3=N2)c4ccccc4)C(=O)N5CCC5; C
    N1NCC(=C1C(=O)N2CCC2)C(=O)Nc3cc[n]4C[CH]
    (Nc4n3)c5ccccc5    		 3-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-(2-phenyl-2,3-dihydro-1~{H}-imidazo[1,2-a]pyrimidin-7-yl)-1,5-dihydropyrazole-4-carboxamide
    24560
    IK7
    CHEMBL3753858
    DB15308
    ZINC000113778168    		 0 C24 H16 N6 InChI=1S/C24H16N6/c1-3-19
    -21(29-23(27-19)15-5-9-25
    -10-6-15)13-17(1)18-2-4-2
    0-22(14-18)30-24(28-20)16
    -7-11-26-12-8-16/h1-14H,(
    H,27,29)(H,28,30);
    UHQFBTAJFNVZIV-UHFFFAOYSA-N    		 c1cc2c(cc1c3ccc4c(c3)nc([nH]4)c5ccncc5)n
    c([nH]2)c6ccncc6; [nH]1c2ccc(cc2nc1c3ccn
    cc3)c4ccc5[nH]c(nc5c4)c6ccncc6    		 Ridinilazole;
    2-pyridin-4-yl-5-(2-pyridin-4-yl-1H-benzimidazol-5-yl)-1H-benzimidazole
    24561
    IK8
    CHEMBL206335
    ZINC000003633839    		 1 C24 H20 F4 N8 O2 InChI=1S/C24H20F4N8O2/c1-
    34(2)12-21-30-7-8-35(21)1
    3-3-5-17(16(25)10-13)31-2
    3(37)18-11-20(24(26,27)28
    )32-36(18)14-4-6-19-15(9-
    14)22(29)33-38-19/h3-11H,
    12H2,1-2H3,(H2,29,33)(H,3
    1,37);
    OFJRNBWSFXEHSA-UHFFFAOYSA-N    		 CN(C)Cc1nccn1c2ccc(c(c2)F)NC(=O)c3cc(nn3
    c4ccc5c(c4)c(no5)N)C(F)(F)F; Fc2cc(n1ccn
    c1CN(C)C)ccc2NC(=O)c5cc(nn5c4cc3c(onc3N)
    cc4)C(F)(F)F; CN(C)Cc1nccn1c2ccc(NC(=O)c
    3cc(nn3c4ccc5onc(N)c5c4)C(F)(F)F)c(F)c2    		 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-N-(4-{2-[(DIMETHYLAMINO)METHYL]-1H-IMIDAZOL-1-YL}-2-FLUOROPHENYL)-3-(TRIFLUOROMETHYL) -1H-PYRAZOLE-5-CARBOXAMIDE;
    1-(3'-AMINOBENZISOXAZOL-5'-YL)-3-TRIFLUOROMETHYL-N-[2-FLUORO-4-[(2'-DIMETHYLAMINOMETHYL)IMIDAZOL-1-YL]PHENYL]-1H-PYRAZO LE-5-CARBOXYAMIDE;
    razaxaban;
    DPC906;
    BMS-561389
    24562
    IK9
    CHEMBL3310152
    ZINC000098209023    		 1 C19 H17 F N6 O3 InChI=1S/C19H17FN6O3/c20-
    11-7-12(22-3-4-27)17-13(8
    -11)23-16(26-18(17)24-19(
    21)25-26)6-10-1-2-14-15(5
    -10)29-9-28-14/h1-2,5,7-8
    ,22,27H,3-4,6,9H2,(H2,21,
    25);
    VTYBTDCJZWSDTA-UHFFFAOYSA-N    		 OCCNc1cc(F)cc2N=C(Cc3ccc4OCOc4c3)N5NC(=N
    )N=C5c12; c1cc2c(cc1CC3=Nc4cc(cc(c4C5=NC
    (=N)NN35)NCCO)F)OCO2; Fc3cc2N=C(N1C(=NC(
    =[N@H])N1)c2c(NCCO)c3)Cc4ccc5OCOc5c4    		 2-{[(2Z)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-2-imino-2,3-dihydro[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino}ethanol
    24563
    IKA    		 1 C21 H20 F3 N5 O2 S InChI=1S/C21H20F3N5O2S/c1
    -3-8-29(2)10-17-26-16(11-
    32-17)20(30)9-15(25-12-20
    )19-27-18(28-31-19)13-4-6
    -14(7-5-13)21(22,23)24/h1
    ,4-7,11,15,25,30H,8-10,12
    H2,2H3/t15-,20-/m1/s1;
    JYTZSLQNLLUMMJ-FOIQADDNSA-N    		 CN(CC#C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc
    (no3)c4ccc(cc4)C(F)(F)F)O; CN(CC#C)Cc1sc
    c(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(c
    c4)C(F)(F)F; CN(CC#C)Cc1nc(cs1)C2(CC(NC2
    )c3nc(no3)c4ccc(cc4)C(F)(F)F)O; CN(CC#C)
    Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4cc
    c(cc4)C(F)(F)F    		 (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
    24564
    IKB
    CHEMBL3915989    		 4 C17 H24 N8 InChI=1S/C17H24N8/c1-12-1
    1-18-13(2)16-19-14(21-25(
    12)16)7-8-15-20-17(22-23(
    15)3)24-9-5-4-6-10-24/h11
    H,4-10H2,1-3H3;
    BBNSWWZHFDVDKN-UHFFFAOYSA-N    		 Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CCCCC4;
    Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCCCC4)C
    ; Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CCCCC
    1    		 (4S)-5,8-dimethyl-2-{2-[1-methyl-3-(piperidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine
    24565
    IKC    		 1 C25 H20 N6 O3 S2 InChI=1S/C25H20N6O3S2/c32
    -18-8-4-7-17(13-18)19-14-
    35-24(28-19)29-20(33)15-3
    6-25-30-22-21(26-10-11-27
    -22)23(34)31(25)12-9-16-5
    -2-1-3-6-16/h1-8,10-11,13
    -14,32H,9,12,15H2,(H,28,2
    9,33);
    KPWZZHNCABTUGN-UHFFFAOYSA-N    		 Oc1cccc(c1)c2csc(NC(=O)CSC3=Nc4nccnc4C(=
    O)N3CCc5ccccc5)n2; c1ccc(cc1)CCN2C(=O)c3
    c(nccn3)N=C2SCC(=O)Nc4nc(cs4)c5cccc(c5)O    		 ~{N}-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide
    24566
    IKD    		 1 C19 H21 N7 InChI=1S/C19H21N7/c1-19(2
    ,3)15-12-17(26-25-15)23-1
    6-9-11-21-18(24-16)22-14-
    6-4-13(5-7-14)8-10-20/h4-
    7,9,11-12H,8H2,1-3H3,(H3,
    21,22,23,24,25,26);
    HXSSLURGSSMMAH-UHFFFAOYSA-N    		 CC(C)(C)c1cc([nH]n1)Nc2ccnc(Nc3ccc(CC#N)
    cc3)n2; CC(C)(C)c1cc([nH]n1)Nc2ccnc(n2)N
    c3ccc(cc3)CC#N    		 2-[4-[[4-[(3-~{tert}-butyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanenitrile
    24567
    IKE    		 4 C19 H17 N7 O2 InChI=1S/C19H17N7O2/c1-20
    -17(27)13-10-21-25(2)16(1
    3)18(28)23-15-8-9-26-11-1
    4(22-19(26)24-15)12-6-4-3
    -5-7-12/h3-11H,1-2H3,(H,2
    0,27)(H,22,23,24,28);
    FNXARQHKLABKOU-UHFFFAOYSA-N    		 CNC(=O)c1cnn(c1C(=O)Nc2ccn3cc(nc3n2)c4cc
    ccc4)C; CNC(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(
    nc3n2)c4ccccc4; O=C(NC)c1cnn(C)c1C(=O)Nc
    1ccn2cc(nc2n1)c1ccccc1    		 N~4~,1-dimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide
    24568
    IKF
    ZINC000000173124    		 2 C13 H12 O S InChI=1S/C13H12OS/c14-15(
    13-9-5-2-6-10-13)11-12-7-
    3-1-4-8-12/h1-10H,11H2/t1
    5-/m0/s1;
    FBPGAWABXWMRAR-HNNXBMFYSA-N    		 O=[S](Cc1ccccc1)c2ccccc2; c1ccc(cc1)CS(=
    O)c2ccccc2; O=[S@@](Cc1ccccc1)c2ccccc2    		 phenylsulfinylmethylbenzene
    24569
    IKG    		 2 C24 H23 N5 O5 InChI=1S/C24H23N5O5/c1-32
    -19-9-8-17(13-20(19)33-2)
    21-27-23(34-28-21)22(30)2
    6-18(14-25)12-15-4-6-16(7
    -5-15)24(31)29-10-3-11-29
    /h4-9,13,18H,3,10-12H2,1-
    2H3,(H,26,30)/t18-/m1/s1;
    SMNJIXFCHIEXRX-GOSISDBHSA-N    		 COc1ccc(cc1OC)c2noc(n2)C(=O)N[C@H](Cc3cc
    c(cc3)C(=O)N4CCC4)C#N; COc1ccc(cc1OC)c2n
    c(on2)C(=O)N[C@H](Cc3ccc(cc3)C(=O)N4CCC4
    )C#N; COc1ccc(cc1OC)c2nc(on2)C(=O)NC(Cc3
    ccc(cc3)C(=O)N4CCC4)C#N; COc1ccc(cc1OC)c
    2noc(n2)C(=O)N[CH](Cc3ccc(cc3)C(=O)N4CCC
    4)C#N    		 ~{N}-[(1~{R})-2-[4-(azetidin-1-ylcarbonyl)phenyl]-1-cyano-ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide;
    ACV thioaldehyde
    24570
    IKH    		 4 C20 H17 N5 O InChI=1S/C20H17N5O/c1-14-
    18(13-26)25-20(21-14)11-9
    -16(23-25)8-10-19-22-17(1
    2-24(19)2)15-6-4-3-5-7-15
    /h3-7,9,11-12,26H,13H2,1-
    2H3;
    DJYHFAKYAJKFJK-UHFFFAOYSA-N    		 Cn1cc(nc1C#Cc2ccc3nc(C)c(CO)n3n2)c4ccccc
    4; Cc1c(n2c(n1)ccc(n2)C#Cc3nc(cn3C)c4ccc
    cc4)CO; Cn1cc(nc1C#Cc1ccc2nc(C)c(CO)n2n1
    )c1ccccc1    		 {(4S)-2-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazin-3-yl}methanol
    24571
    IKJ    		 0 C13 H21 B N O2 P InChI=1S/C13H21BNO2P/c14-
    18(7-1-2-8-18)11-5-3-10(4
    -6-11)9-12(15)13(16)17/h3
    -6,12,18H,1-2,7-9,14-15H2
    ,(H,16,17)/t12-/m0/s1;
    HHYGRNJKTQQZGG-LBPRGKRZSA-N    		 B[PH]1(CCCC1)c2ccc(C[CH](N)C(O)=O)cc2; B
    P1(CCCC1)c2ccc(cc2)C[C@@H](C(=O)O)N; BP1
    (CCCC1)c2ccc(cc2)CC(C(=O)O)N; B[PH]1(CCC
    C1)c2ccc(C[C@H](N)C(O)=O)cc2    		 (2~{S})-2-azanyl-3-[4-(1-boranyl-1$l^{5}-phospholan-1-yl)phenyl]propanoic acid;
    P3F
    24572
    IKK    		 4 C22 H22 Cl N7 O InChI=1S/C22H22ClN7O/c23-
    15-3-6-20(26-9-15)30-8-7-
    16(12-30)28-22(31)21-19(2
    7-17-10-24-13-25-11-17)5-
    4-18(29-21)14-1-2-14/h3-6
    ,9-11,13-14,16,27H,1-2,7-
    8,12H2,(H,28,31)/t16-/m1/
    s1;
    XJCFZMWDELWZKB-MRXNPFEDSA-N    		 Clc1ccc(nc1)N2CC[CH](C2)NC(=O)c3nc(ccc3N
    c4cncnc4)C5CC5; Clc1cnc(cc1)N1CCC(C1)NC(
    =O)c1nc(ccc1Nc1cncnc1)C1CC1; c1cc(ncc1Cl
    )N2CCC(C2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncn
    c5; c1cc(ncc1Cl)N2CC[C@H](C2)NC(=O)c3c(c
    cc(n3)C4CC4)Nc5cncnc5; Clc1ccc(nc1)N2CC[
    C@H](C2)NC(=O)c3nc(ccc3Nc4cncnc4)C5CC5    		 N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    24573
    IKL    		 3 C20 H22 N4 O2 InChI=1S/C20H22N4O2/c1-13
    -11-14(2)24(22-13)16-9-7-
    15(8-10-16)12-19(25)21-20
    -17-5-3-4-6-18(17)26-23-2
    0/h7-11H,3-6,12H2,1-2H3,(
    H,21,23,25);
    JLOZOJOKMPVYPJ-UHFFFAOYSA-N    		 Cc1cc(n(n1)c2ccc(cc2)CC(=O)Nc3c4c(on3)CC
    CC4)C; Cc1cc(C)n(n1)c2ccc(CC(=O)Nc3noc4C
    CCCc34)cc2    		 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide
    24574
    IKM
    CHEMBL2323526
    ZINC000095582577    		 2 C12 H14 N2 O6 InChI=1S/C12H14N2O6/c15-6
    (16)4-12-7(10(17)14-9(12)
    11(18)19)8-5(20-12)2-1-3-
    13-8/h1-2,5,7-9,13H,3-4H2
    ,(H,14,17)(H,15,16)(H,18,
    19)/t5-,7+,8+,9-,12+/m0/s
    1;
    RVLCVCHOUKAPIG-WCPLEAOBSA-N    		 C1C=CC2C(N1)C3C(=O)NC(C3(O2)CC(=O)O)C(=O
    )O; OC(=O)C[C]12O[CH]3C=CCN[CH]3[CH]1C(=
    O)N[CH]2C(O)=O; O=C(O)C3NC(=O)C2C3(OC1C=
    CCNC12)CC(=O)O; C1C=C[C@H]2[C@@H](N1)[C@
    @H]3C(=O)N[C@H]([C@@]3(O2)CC(=O)O)C(=O)O
    ; OC(=O)C[C@@]12O[C@H]3C=CCN[C@H]3[C@@H]
    1C(=O)N[C@H]2C(O)=O    		 (4aS,5aR,6R,8aS,8bS)-5a-(carboxymethyl)-8-oxo-2,4a,5a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3',4':4,5]furo[3,2-b]pyridine-6-carboxylic acid;
    IKM-159
    24575
    IKN    		 2 C20 H22 N6 O2 S InChI=1S/C20H22N6O2S/c1-3
    -8-26(2)10-17-23-16(11-29
    -17)20(27)9-15(22-12-20)1
    9-24-18(25-28-19)13-6-4-5
    -7-14(13)21/h1,4-7,11,15,
    22,27H,8-10,12,21H2,2H3/t
    15-,20-/m1/s1;
    KFCHSFALIDSDNT-FOIQADDNSA-N    		 CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3o
    nc(n3)c4ccccc4N; CN(CC#C)Cc1nc(cs1)C2(CC
    (NC2)c3nc(no3)c4ccccc4N)O; CN(CC#C)Cc1nc
    (cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccccc4
    N)O; CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)
    c3onc(n3)c4ccccc4N    		 (3~{R},5~{R})-5-[3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol
    24576
    IKO
    CHEMBL3891571    		 4 C16 H22 N8 InChI=1S/C16H22N8/c1-10-9
    -17-11(2)15-18-13(20-24(1
    0)15)7-8-14-19-16(21-23(1
    4)4)22(3)12-5-6-12/h9,12H
    ,5-8H2,1-4H3;
    HJUCVPLGWMJKKL-UHFFFAOYSA-N    		 CN(c1nc(CCc2nc3c(C)ncc(C)n3n2)n(C)n1)C1C
    C1; Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N(C)C4C
    C4)C; Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N(C
    )C4CC4    		 N-cyclopropyl-5-{2-[(4S)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl}-N,1-dimethyl-1H-1,2,4-triazol-3-amine
    24577
    IKQ    		 1 C19 H22 O3 InChI=1S/C19H22O3/c20-16-
    12-17(22-19(21)13-16)11-1
    0-15-8-4-5-9-18(15)14-6-2
    -1-3-7-14/h1-3,6-7,10-11,
    13,15,17-18,20H,4-5,8-9,1
    2H2/b11-10+/t15-,17+,18-/
    m1/s1;
    ATBIRKHGICSWAG-FKPYVRRLSA-N    		 O=C1C=C(O)CC(/C=C/C2CCCCC2c2ccccc2)O1; c
    1ccc(cc1)[C@H]2CCCC[C@@H]2/C=C/[C@H]3CC(
    =CC(=O)O3)O; OC1=CC(=O)O[CH](C1)C=C[CH]2
    CCCC[CH]2c3ccccc3; c1ccc(cc1)C2CCCCC2C=C
    C3CC(=CC(=O)O3)O; OC1=CC(=O)O[C@H](C1)/C
    =C/[C@H]2CCCC[C@@H]2c3ccccc3    		 (6R)-4-hydroxy-6-{(E)-2-[(1R,2S)-2-phenylcyclohexyl]ethenyl}-5,6-dihydro-2H-pyran-2-one
    24578
    IKR
    ZINC000058650226    		 4 C19 H20 I N O4 InChI=1S/C19H20INO4/c1-12
    -10-17(13(2)9-16(12)20)25
    -11-14-7-5-6-8-15(14)18(2
    1-24-4)19(22)23-3/h5-10H,
    11H2,1-4H3/b21-18+;
    QNSHGJNFUSNVMK-DYTRJAOYSA-N    		 Cc1cc(c(cc1I)C)OCc2ccccc2C(=NOC)C(=O)OC;
    Cc1cc(c(cc1I)C)OCc2ccccc2/C(=N\OC)/C(=O
    )OC; O=C(OC)\C(=N\OC)c1c(cccc1)COc2cc(c(
    I)cc2C)C; CON=C(C(=O)OC)c1ccccc1COc2cc(C
    )c(I)cc2C; CO\N=C(C(=O)OC)/c1ccccc1COc2c
    c(C)c(I)cc2C    		 methyl (2E)-{2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl}(methoxyimino)ethanoate
    24579
    IKS    		 0 C9 H14 N3 O7 P Se InChI=1S/C9H14N3O7PSe/c10
    -5-1-2-12(9(15)11-5)8-7(1
    4)6(13)4(21-8)3-19-20(16,
    17)18/h1-2,4,6-8,13-14H,3
    H2,(H2,10,11,15)(H2,16,17
    ,18)/t4-,6-,7-,8-/m1/s1;
    PXFLZUCOUFTIFX-XVFCMESISA-N    		 NC1=NC(=O)N(C=C1)[CH]2[Se][CH](CO[P](O)(
    O)=O)[CH](O)[CH]2O; C1=CN(C(=O)N=C1N)[C@
    H]2[C@@H]([C@@H]([C@H]([Se]2)COP(=O)(O)O
    )O)O; C1=CN(C(=O)N=C1N)C2C(C(C([Se]2)COP
    (=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[C@@H]2[S
    e][C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O    		 [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)selenolan-2-yl]methyl dihydrogen phosphate
    24580
    IKT
    DB02941
    ZINC000003870892    		 2 C11 H21 N O4 InChI=1S/C11H21NO4/c1-8(1
    2)9(7-11(15)16)5-3-2-4-6-
    10(13)14/h8-9H,2-7,12H2,1
    H3,(H,13,14)(H,15,16)/t8-
    ,9-/m0/s1;
    NHQUUILSXUJSSP-IUCAKERBSA-N    		 O=C(O)CCCCCC(C(N)C)CC(=O)O; C[C@@H]([C@@
    H](CCCCCC(=O)O)CC(=O)O)N; C[C@H](N)[C@@H
    ](CCCCCC(O)=O)CC(O)=O; CC(C(CCCCCC(=O)O)
    CC(=O)O)N; C[CH](N)[CH](CCCCCC(O)=O)CC(O
    )=O    		 3-(1-AMINOETHYL)NONANEDIOIC ACID
    24581
    IKU
    CHEMBL3932717    		 4 C17 H24 N8 InChI=1S/C17H24N8/c1-11-6
    -5-9-24(11)17-20-15(23(4)
    22-17)8-7-14-19-16-13(3)1
    8-10-12(2)25(16)21-14/h10
    -11H,5-9H2,1-4H3;
    QOZXHVLVJINRFE-UHFFFAOYSA-N    		 C[CH]1CCCN1c2nn(C)c(CCc3nn4c(C)cnc(C)c4n
    3)n2; Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1C
    CCC1C; Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CC
    C[C@@H]4C)C; C[C@H]1CCCN1c2nn(C)c(CCc3nn
    4c(C)cnc(C)c4n3)n2; Cc1cnc(c2n1nc(n2)CCc
    3nc(nn3C)N4CCCC4C)C    		 (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-a]pyrazine
    24582
    IKV
    ZINC000238766867    		 2 C41 H78 O10 InChI=1S/C41H78O10/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-27-29-36(43)48-32-34(
    33-49-41-40(47)39(46)38(4
    5)35(31-42)51-41)50-37(44
    )30-28-26-24-22-20-18-16-
    14-12-10-8-6-4-2/h34-35,3
    8-42,45-47H,3-33H2,1-2H3/
    t34-,35-,38-,39+,40-,41-/
    m0/s1;
    DFUALJIUMYYHRG-DWBMWBIPSA-N    		 CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)C
    O)O)O)O)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCC
    CCCCCCC(=O)OC[C@@H](CO[C@@H]1[C@H]([C@@H
    ]([C@H]([C@@H](O1)CO)O)O)O)OC(=O)CCCCCCC
    CCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[CH](CO[
    CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)OC(=O)
    CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[
    C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](
    O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC    		 [(2~{R})-2-hexadecanoyloxy-3-[(2~{S},3~{S},4~{R},5~{R},6~{S})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-propyl] hexadecanoate
    24583
    IKW    		 2 C20 H21 N5 O2 S InChI=1S/C20H21N5O2S/c1-3
    -9-25(2)11-17-22-16(12-28
    -17)20(26)10-15(21-13-20)
    19-23-18(24-27-19)14-7-5-
    4-6-8-14/h1,4-8,12,15,21,
    26H,9-11,13H2,2H3/t15-,20
    -/m1/s1;
    YNJJQTQJDFKSCR-FOIQADDNSA-N    		 CN(CC#C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc
    (no3)c4ccccc4)O; CN(CC#C)Cc1scc(n1)[C]2(
    O)CN[CH](C2)c3onc(n3)c4ccccc4; CN(CC#C)C
    c1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccccc4)O;
    CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3o
    nc(n3)c4ccccc4    		 (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
    24584
    IKX
    ZINC000095920650    		 3 C11 H12 N4 O5 InChI=1S/C11H12N4O5/c16-2
    -1-6-5-15(14-13-6)7-3-8(1
    0(17)18)12-9(4-7)11(19)20
    /h3-5,13-14,16H,1-2H2,(H,
    17,18)(H,19,20);
    RFMWOHVUEQDMAL-UHFFFAOYSA-N    		 c1c(cc(nc1C(=O)O)C(=O)O)N2C=C(NN2)CCO; O
    =C(O)c2nc(C(=O)O)cc(N1C=C(NN1)CCO)c2; OC
    CC1=CN(NN1)c2cc(nc(c2)C(O)=O)C(O)=O    		 4-(4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl)pyridine-2,6-dicarboxylic acid
    24585
    IKY
    ZINC000095920811    		 2 C11 H7 F3 N2 O3 InChI=1S/C11H7F3N2O3/c12-
    11(13,14)7-4-2-1-3-6(7)10
    -15-8(5-19-10)9(17)16-18/
    h1-5,18H,(H,16,17);
    CRHXDKPGVAVHNT-UHFFFAOYSA-N    		 c1ccc(c(c1)c2nc(co2)C(=O)NO)C(F)(F)F; FC
    (F)(F)c1ccccc1c2nc(co2)C(=O)NO; ONC(=O)c
    1coc(n1)c2ccccc2C(F)(F)F    		 N-HYDROXY-2-[2-(TRIFLUOROMETHYL)PHENYL]-1,3-OXAZOLE-4-CARBOXAMIDE
    24586
    IKZ    		 4 C24 H20 N8 O2 InChI=1S/C24H20N8O2/c1-31
    -21(18(14-27-31)22(33)26-
    13-17-9-5-6-11-25-17)23(3
    4)29-20-10-12-32-15-19(28
    -24(32)30-20)16-7-3-2-4-8
    -16/h2-12,14-15H,13H2,1H3
    ,(H,26,33)(H,28,29,30,34);
    RWQPESJHMNDXMR-UHFFFAOYSA-N    		 Cn1c(c(cn1)C(=O)NCc2ccccn2)C(=O)Nc3ccn4c
    c(nc4n3)c5ccccc5; Cn1ncc(C(=O)NCc2ccccn2
    )c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5; O=C(NC
    c1ccccn1)c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)
    c1ccccc1    		 1-methyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-N~4~-[(pyridin-2-yl)methyl]-1H-pyrazole-4,5-dicarboxamide
    24587
    IL0
    ZINC000098209024    		 1 C6 H15 N O2 InChI=1S/C6H15NO2/c1-3-4(
    2)5(7)6(8)9/h4-6,8-9H,3,7
    H2,1-2H3/t4-,5-/m0/s1;
    SJVQJVRPJSDEAQ-WHFBIAKZSA-N    		 CC[C@H](C)[C@H](N)C(O)O; CCC(C)C(C(O)O)N
    ; CC[C@H](C)[C@@H](C(O)O)N; CC[CH](C)[CH
    ](N)C(O)O; OC(O)C(N)C(C)CC    		 (2S,3S)-2-amino-3-methylpentane-1,1-diol
    24588
    IL1    		 5 C42 H35 N11 O9 InChI=1S/C42H35N11O9/c1-2
    2(2)62-36-31(16-13-30(35(
    36)54)38(56)47-26-9-7-25(
    8-10-26)42(60)61)50-39(57
    )32-15-12-28(20-45-32)49-
    41(59)34(17-29-21-46-53-5
    2-29)51-40(58)33-14-11-27
    (19-44-33)48-37(55)24-5-3
    -23(18-43)4-6-24/h3-16,19
    -22,34,54H,17H2,1-2H3,(H,
    47,56)(H,48,55)(H,49,59)(
    H,50,57)(H,51,58)(H,60,61
    )(H,46,52,53)/t34-/m0/s1;
    JOTLSOCKRKDRJG-UMSFTDKQSA-N    		 CC(C)Oc1c(ccc(c1O)C(=O)Nc2ccc(cc2)C(=O)O
    )NC(=O)c3ccc(cn3)NC(=O)[C@H](Cc4c[nH]nn4
    )NC(=O)c5ccc(cn5)NC(=O)c6ccc(cc6)C#N; CC
    (C)Oc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)[C@H](
    Cc3c[nH]nn3)NC(=O)c4ccc(NC(=O)c5ccc(cc5)
    C#N)cn4)cn2)C(=O)Nc6ccc(cc6)C(O)=O; CC(C
    )Oc1c(ccc(c1O)C(=O)Nc2ccc(cc2)C(=O)O)NC(
    =O)c3ccc(cn3)NC(=O)C(Cc4c[nH]nn4)NC(=O)c
    5ccc(cn5)NC(=O)c6ccc(cc6)C#N; CC(C)Oc1c(
    O)c(ccc1NC(=O)c2ccc(NC(=O)[CH](Cc3c[nH]n
    n3)NC(=O)c4ccc(NC(=O)c5ccc(cc5)C#N)cn4)c
    n2)C(=O)Nc6ccc(cc6)C(O)=O    		 4-[[4-[[5-[[(2S)-2-[[5-[(4-cyanophenyl)carbonylamino]pyridin-2-yl]carbonylamino]-3-(1H-1,2,3-triazol-4-yl)propanoyl]amino]pyridin-2-yl]carbonylamino]-2-oxidanyl-3-propan-2-yloxy-phenyl]carbonylamino]benzoic acid
    24589
    IL2
    ZINC000003784120    		 3 C22 H32 O4 InChI=1S/C22H32O4/c1-3-4-
    7-15(2)20(23)11-10-18-19-
    13-16(8-5-6-9-22(25)26)12
    -17(19)14-21(18)24/h8,10-
    11,15,17-21,23-24H,5-7,9,
    12-14H2,1-2H3,(H,25,26)/b
    11-10+,16-8+/t15-,17+,18-
    ,19+,20-,21-/m1/s1;
    HIFJCPQKFCZDDL-GBSCXWAGSA-N    		 CC#CC[CH](C)[CH](O)C=C[CH]1[CH](O)C[CH]2
    CC(C[CH]12)=CCCCC(O)=O; CC#CC[C@@H](C)[C
    @H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2CC(/C[C
    @H]12)=C\CCCC(O)=O; CC#CCC(C)C(C=CC1C(CC
    2C1CC(=CCCCC(=O)O)C2)O)O; CC#CC[C@@H](C)
    [C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C
    /C(=C/CCCC(=O)O)/C2)O)O; O=C(O)CCC\C=C1/
    CC2CC(O)C(/C=C/C(O)C(C)CC#CC)C2C1    		 (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid
    24590
    IL3
    ZINC000213030024    		 2 C11 H14 N2 O3 S InChI=1S/C11H14N2O3S/c1-2
    -3-8-16-11-6-4-10(5-7-11)
    9-13-17(12,14)15/h4-7,13H
    ,8-9H2,1H3,(H2,12,14,15);
    YCDIYRUTYILYGJ-UHFFFAOYSA-N    		 CC#CCOc1ccc(CN[S](N)(=O)=O)cc1; CC#CCOc1
    ccc(cc1)CNS(=O)(=O)N    		 1-but-2-ynoxy-4-[(sulfamoylamino)methyl]benzene
    24591
    IL4    		 1 C21 H24 F3 N5 O2 S InChI=1S/C21H24F3N5O2S/c1
    -3-8-29(2)10-17-26-16(11-
    32-17)20(30)9-15(25-12-20
    )19-27-18(28-31-19)13-4-6
    -14(7-5-13)21(22,23)24/h4
    -7,11,15,25,30H,3,8-10,12
    H2,1-2H3/t15-,20-/m1/s1;
    GATZKCQZHKVASP-FOIQADDNSA-N    		 CCCN(C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3on
    c(n3)c4ccc(cc4)C(F)(F)F; CCCN(C)Cc1nc(cs
    1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccc(cc4)C
    (F)(F)F)O; CCCN(C)Cc1nc(cs1)C2(CC(NC2)c3
    nc(no3)c4ccc(cc4)C(F)(F)F)O; CCCN(C)Cc1s
    cc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc
    4)C(F)(F)F    		 (3~{R},5~{R})-3-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
    24592
    IL5
    CHEMBL4456920
    ZINC000143422332    		 1 C7 H6 N2 O5 S2 InChI=1S/C7H6N2O5S2/c8-15
    (11,12)4-1-2-5-6(3-4)16(1
    3,14)9-7(5)10/h1-3H,(H,9,
    10)(H2,8,11,12);
    CRSHTYPFKXPVRE-UHFFFAOYSA-N    		 c1cc2c(cc1S(=O)(=O)N)S(=O)(=O)NC2=O; N[S
    ](=O)(=O)c1ccc2C(=O)N[S](=O)(=O)c2c1; O=
    S(=O)(c1ccc2c(c1)S(=O)(=O)NC2=O)N    		 3-oxo-2,3-dihydro-1,2-benzothiazole-6-sulfonamide 1,1-dioxide
    24593
    IL6    		 4 C18 H16 F3 N7 O InChI=1S/C18H16F3N7O/c19-
    18(20,21)9-28-6-5-15(27-2
    8)26-17(29)16-14(24-12-7-
    22-10-23-8-12)4-3-13(25-1
    6)11-1-2-11/h3-8,10-11,24
    H,1-2,9H2,(H,26,27,29);
    YMNNJCGMLOHCSN-UHFFFAOYSA-N    		 c1cc(nc(c1Nc2cncnc2)C(=O)Nc3ccn(n3)CC(F)
    (F)F)C4CC4; FC(F)(F)Cn1ccc(NC(=O)c2nc(cc
    c2Nc2cncnc2)C2CC2)n1; FC(F)(F)Cn1ccc(NC(
    =O)c2nc(ccc2Nc3cncnc3)C4CC4)n1    		 6-cyclopropyl-3-[(pyrimidin-5-yl)amino]-N-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]pyridine-2-carboxamide
    24594
    IL7    		 3 C34 H44 Cl N3 O3 Si InChI=1S/C34H44ClN3O3Si/c
    1-24-21-25(34(39)38-16-18
    -41-20-19-40-17-8-6-5-7-1
    5-35)9-12-28(24)33-29-13-
    10-26(36)22-31(29)42(3,4)
    32-23-27(37-2)11-14-30(32
    )33/h9-14,21-23H,5-8,15-2
    0,36H2,1-4H3,(H,38,39)/b3
    7-27+;
    JCDPTWLYDNGHLA-NXEFEZKASA-N    		 Cc1cc(ccc1C2=C3C=CC(=NC)C=C3[Si](c4c2ccc
    (c4)N)(C)C)C(=O)NCCOCCOCCCCCCCl; CN=C1C=
    CC2=C(c3ccc(cc3C)C(=O)NCCOCCOCCCCCCCl)c4
    ccc(N)cc4[Si](C)(C)C2=C1    		 4-(7-azanyl-5,5-dimethyl-3-methylimino-benzo[b][1]benzosilin-10-yl)-N-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-3-methyl-benzamide;
    HaloTag with Me-TRaQ-G ligand
    24595
    IL8    		 2 C23 H24 N4 O5 InChI=1S/C23H24N4O5/c1-30
    -18-9-8-17(14-19(18)31-2)
    20-25-22(32-26-20)21(28)2
    4-11-10-15-4-6-16(7-5-15)
    23(29)27-12-3-13-27/h4-9,
    14H,3,10-13H2,1-2H3,(H,24
    ,28);
    GCZJCDQGYPXFCY-UHFFFAOYSA-N    		 COc1ccc(cc1OC)c2nc(on2)C(=O)NCCc3ccc(cc3
    )C(=O)N4CCC4; COc1ccc(cc1OC)c2noc(n2)C(=
    O)NCCc3ccc(cc3)C(=O)N4CCC4    		 ~{N}-[2-[4-(azetidin-1-ylcarbonyl)phenyl]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
    24596
    IL9
    CHEMBL3685542
    ZINC000169701745    		 4 C21 H25 N9 O3 InChI=1S/C21H25N9O3/c1-21
    (2,33)10-25-20(32)17-15(9
    -26-30(17)3)29-19(31)16-1
    8(27-13-6-22-11-23-7-13)2
    4-8-14(28-16)12-4-5-12/h6
    -9,11-12,33H,4-5,10H2,1-3
    H3,(H,24,27)(H,25,32)(H,2
    9,31);
    FCCVUUNSJVFWLU-UHFFFAOYSA-N    		 Cn1ncc(NC(=O)c2nc(cnc2Nc3cncnc3)C4CC4)c1
    C(=O)NCC(C)(C)O; O=C(Nc1cnn(C)c1C(=O)NCC
    (C)(C)O)c1nc(cnc1Nc1cncnc1)C1CC1; CC(C)(
    CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(n2)C3CC3)
    Nc4cncnc4)O    		 6-cyclopropyl-N-{5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl}-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
    24597
    ILA
    DB01755
    ZINC000031976783    		 12 C16 H26 N8 O6 S InChI=1S/C16H26N8O6S/c1-3
    -7(2)9(17)15(27)23-31(28,
    29)22-4-8-11(25)12(26)16(
    30-8)24-6-21-10-13(18)19-
    5-20-14(10)24/h5-9,11-12,
    16,22,25-26H,3-4,17H2,1-2
    H3,(H,23,27)(H2,18,19,20)
    /t7-,8+,9-,11+,12+,16+/m0
    /s1;
    XVTRBLLRODNOJV-VBJYJYTRSA-N    		 CC[C@H](C)[C@H](N)C(=O)N[S](=O)(=O)NC[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn
    c23; O=C(NS(=O)(=O)NCC3OC(n2cnc1c(ncnc12
    )N)C(O)C3O)C(N)C(C)CC; CC[C@H](C)[C@@H](
    C(=O)NS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@
    H](O1)n2cnc3c2ncnc3N)O)O)N; CC[CH](C)[CH
    ](N)C(=O)N[S](=O)(=O)NC[CH]1O[CH]([CH](O
    )[CH]1O)n2cnc3c(N)ncnc23; CCC(C)C(C(=O)N
    S(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
    )N    		 N-[ISOLEUCINYL]-N'-[ADENOSYL]-DIAMINOSUFONE
    24598
    ILB
    CHEMBL157105
    DB07975
    ZINC000013534088    		 1 C20 H14 F5 N O4 InChI=1S/C20H14F5NO4/c21-
    15-8-11(10-3-1-4-12(7-10)
    30-20(23,24)25)9-16(22)17
    (15)26-18(27)13-5-2-6-14(
    13)19(28)29/h1,3-4,7-9H,2
    ,5-6H2,(H,26,27)(H,28,29);
    VTGXLCZUWFYELR-UHFFFAOYSA-N    		 O=C(C1=C(C(=O)O)CCC1)Nc3c(F)cc(c2cccc(OC
    (F)(F)F)c2)cc3F; c1cc(cc(c1)OC(F)(F)F)c2
    cc(c(c(c2)F)NC(=O)C3=C(CCC3)C(=O)O)F; OC
    (=O)C1=C(CCC1)C(=O)Nc2c(F)cc(cc2F)c3cccc
    (OC(F)(F)F)c3    		 2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID
    24599
    ILC
    CHEMBL371732
    DB07976
    ZINC000013681616    		 1 C19 H14 F N O4 S InChI=1S/C19H14FNO4S/c1-2
    5-13-4-2-3-11(9-13)12-5-6
    -16(15(20)10-12)21-18(22)
    14-7-8-26-17(14)19(23)24/
    h2-10H,1H3,(H,21,22)(H,23
    ,24);
    GIUMGVUBDBDTDX-UHFFFAOYSA-N    		 COc1cccc(c1)c2ccc(c(c2)F)NC(=O)c3ccsc3C(
    =O)O; COc1cccc(c1)c2ccc(NC(=O)c3ccsc3C(O
    )=O)c(F)c2; O=C(O)c3sccc3C(=O)Nc2ccc(c1c
    ccc(OC)c1)cc2F    		 3-{[(3-FLUORO-3'-METHOXYBIPHENYL-4-YL)AMINO]CARBONYL}THIOPHENE-2-CARBOXYLIC ACID
    24600
    ILD
    ZINC000098209025    		 1 C29 H43 N O6 InChI=1S/C29H43NO6/c1-7-2
    2(26(32)30-19(5)25(34-27(
    30)33)21-13-11-10-12-14-2
    1)24-18(4)17-29(9-3,36-24
    )23-15-16-28(8-2,35-23)20
    (6)31/h10-14,18-20,22-25,
    31H,7-9,15-17H2,1-6H3/t18
    -,19+,20-,22+,23+,24-,25+
    ,28+,29-/m0/s1;
    SYWOXCFBKCIFEM-VTYWIBJUSA-N    		 CC[CH]([CH]1O[C](CC)(C[CH]1C)[CH]2CC[C](
    CC)(O2)[CH](C)O)C(=O)N3[CH](C)[CH](OC3=O
    )c4ccccc4; CCC(C1C(CC(O1)(CC)C2CCC(O2)(C
    C)C(C)O)C)C(=O)N3C(C(OC3=O)c4ccccc4)C; C
    C[C@H]([C@@H]1[C@H](C[C@@](O1)(CC)[C@H]2
    CC[C@](O2)(CC)[C@H](C)O)C)C(=O)N3[C@@H](
    [C@@H](OC3=O)c4ccccc4)C; CC[C@H]([C@H]1O
    [C@@](CC)(C[C@@H]1C)[C@H]2CC[C@@](CC)(O2
    )[C@H](C)O)C(=O)N3[C@H](C)[C@@H](OC3=O)c
    4ccccc4; O=C2OC(c1ccccc1)C(N2C(=O)C(C4OC
    (C3OC(CC3)(C(O)C)CC)(CC)CC4C)CC)C    		 (4R,5S)-3-[(2R)-2-{(2S,2'R,4S,5S,5'R)-2,5'-diethyl-5'-[(1S)-1-hydroxyethyl]-4-methyloctahydro-2,2'-bifuran-5-yl}butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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