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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
    23601
    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
    23602
    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
    23603
    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
    23604
    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
    23605
    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
    23606
    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
    23607
    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
    23608
    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
    23609
    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
    23610
    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
    23611
    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)
    23612
    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
    23613
    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
    23614
    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
    23615
    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
    23616
    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
    23617
    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
    23618
    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
    23619
    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
    23620
    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
    23621
    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
    23622
    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
    23623
    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
    23624
    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
    23625
    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
    23626
    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
    23627
    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
    23628
    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
    23629
    IHP
    CHEMBL1233511
    DB14981
    ZINC000169289809    		 388 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
    23630
    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
    23631
    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
    23632
    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
    23633
    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
    23634
    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
    23635
    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
    23636
    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
    23637
    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
    23638
    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
    23639
    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
    23640
    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
    23641
    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
    23642
    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
    23643
    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
    23644
    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
    23645
    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
    23646
    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
    23647
    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
    23648
    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
    23649
    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
    23650
    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
    23651
    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
    23652
    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
    23653
    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
    23654
    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
    23655
    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
    23656
    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
    23657
    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
    23658
    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
    23659
    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
    23660
    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
    23661
    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
    23662
    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
    23663
    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
    23664
    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
    23665
    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
    23666
    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
    23667
    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
    23668
    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
    23669
    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
    23670
    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
    23671
    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
    23672
    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
    23673
    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
    23674
    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
    23675
    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
    23676
    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
    23677
    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
    23678
    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
    23679
    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
    23680
    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
    23681
    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
    23682
    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
    23683
    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
    23684
    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
    23685
    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
    23686
    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
    23687
    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
    23688
    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
    23689
    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
    23690
    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
    23691
    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
    23692
    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
    23693
    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
    23694
    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
    23695
    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
    23696
    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
    23697
    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
    23698
    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
    23699
    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
    23700
    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
    23701
    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
    23702
    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
    23703
    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
    23704
    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
    23705
    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
    23706
    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
    23707
    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
    23708
    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
    23709
    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
    23710
    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
    23711
    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
    23712
    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
    23713
    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
    23714
    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
    23715
    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
    23716
    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
    23717
    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
    23718
    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
    23719
    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
    23720
    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
    23721
    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
    23722
    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
    23723
    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
    23724
    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
    23725
    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
    23726
    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
    23727
    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
    23728
    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
    23729
    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
    23730
    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
    23731
    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
    23732
    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
    23733
    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
    23734
    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
    23735
    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
    23736
    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
    23737
    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
    23738
    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
    23739
    IL0
    ZINC000098209024    		 0 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
    23740
    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
    23741
    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
    23742
    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
    23743
    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
    23744
    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
    23745
    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
    23746
    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
    23747
    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
    23748
    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
    23749
    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
    23750
    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
    23751
    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
    23752
    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
    23753
    ILE
    CHEMBL1233584
    DB00167
    ZINC000003581355    		 107 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-/m0/s1;
    AGPKZVBTJJNPAG-WHFBIAKZSA-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    		 ISOLEUCINE
    23754
    ILF
    CHEMBL202431
    DB07977
    ZINC000013681618    		 1 C19 H10 F5 N O4 S InChI=1S/C19H10F5NO4S/c20
    -13-7-10(9-2-1-3-11(6-9)2
    9-19(22,23)24)8-14(21)15(
    13)25-17(26)12-4-5-30-16(
    12)18(27)28/h1-8H,(H,25,2
    6)(H,27,28);
    CGNHUSCKOHDSMR-UHFFFAOYSA-N    		 c1cc(cc(c1)OC(F)(F)F)c2cc(c(c(c2)F)NC(=O
    )c3ccsc3C(=O)O)F; O=C(O)c3sccc3C(=O)Nc2c
    (F)cc(c1cccc(OC(F)(F)F)c1)cc2F; OC(=O)c1
    sccc1C(=O)Nc2c(F)cc(cc2F)c3cccc(OC(F)(F)
    F)c3    		 3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID
    23755
    ILG    		 0 C5 H10 N O3 InChI=1S/C5H9NO3/c6-4(5(8
    )9)2-1-3-7/h3-4H,1-2,6H2,
    (H,8,9)/p+1/t4-/m0/s1;
    KABXUUFDPUOJMW-BYPYZUCNSA-O    		 O=CCCC(C(=O)O)[NH3+]; C(CC(C(=O)O)[NH3+]
    )C=O; C(C[C@@H](C(=O)O)[NH3+])C=O; [NH3+
    ][CH](CCC=O)C(O)=O; [NH3+][C@@H](CCC=O)C
    (O)=O    		 GLUTAMYL GROUP
    23756
    ILH
    DB07978
    ZINC000038450875    		 1 C20 H10 F7 N O4 InChI=1S/C20H10F7NO4/c21-
    13-12(8-3-1-4-9(7-8)32-20
    (25,26)27)14(22)16(24)17(
    15(13)23)28-18(29)10-5-2-
    6-11(10)19(30)31/h1-5,7H,
    6H2,(H,28,29)(H,30,31);
    ULMUPVXFUDHRGH-UHFFFAOYSA-N    		 OC(=O)C1=C(C=CC1)C(=O)Nc2c(F)c(F)c(c(F)c
    2F)c3cccc(OC(F)(F)F)c3; c1cc(cc(c1)OC(F)
    (F)F)c2c(c(c(c(c2F)F)NC(=O)C3=C(CC=C3)C(
    =O)O)F)F; O=C(O)C3=C(C(=O)Nc2c(F)c(F)c(c
    1cccc(OC(F)(F)F)c1)c(F)c2F)C=CC3    		 2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC ACID
    23757
    ILI
    ZINC000058638343    		 2 C27 H32 N4 O6 S InChI=1S/C27H32N4O6S/c1-1
    7(2)14-21(30-27(34)24-15-
    19-8-4-5-9-23(19)37-24)26
    (33)29-20-12-11-18(3)31(1
    6-22(20)32)38(35,36)25-10
    -6-7-13-28-25/h4-13,15,17
    -18,20-22,32H,14,16H2,1-3
    H3,(H,29,33)(H,30,34)/t18
    -,20+,21+,22+/m1/s1;
    IJRITYSDIWFZKF-GBAJDQEWSA-N    		 O=S(=O)(c1ncccc1)N4C(C=CC(NC(=O)C(NC(=O)
    c3oc2ccccc2c3)CC(C)C)C(O)C4)C; CC1C=CC(C
    (CN1S(=O)(=O)c2ccccn2)O)NC(=O)C(CC(C)C)N
    C(=O)c3cc4ccccc4o3; C[C@@H]1C=C[C@@H]([C
    @H](CN1S(=O)(=O)c2ccccn2)O)NC(=O)[C@H](C
    C(C)C)NC(=O)c3cc4ccccc4o3; CC(C)C[CH](NC
    (=O)c1oc2ccccc2c1)C(=O)N[CH]3C=C[CH](C)N
    (C[CH]3O)[S](=O)(=O)c4ccccn4; CC(C)C[C@H
    ](NC(=O)c1oc2ccccc2c1)C(=O)N[C@H]3C=C[C@
    @H](C)N(C[C@@H]3O)[S](=O)(=O)c4ccccn4    		 N-[(1S)-1-({[(3S,4S,7R)-3-HYDROXY-7-METHYL-1-(PYRIDIN-2-YLSULFONYL)-2,3,4,7-TETRAHYDRO-1H-AZEPIN-4-YL]AMINO}CARBONYL)-3-METHYLBUTYL]-1-BENZOFURAN-2-CARBOXAMIDE
    23758
    ILJ    		 2 C34 H43 Cl N3 O5 Si InChI=1S/C34H42ClN3O5Si/c
    1-37-25-10-13-28-31(22-25
    )44(2,3)30-21-24(36)9-12-
    27(30)32(28)29-20-23(8-11
    -26(29)34(40)41)33(39)38-
    15-17-43-19-18-42-16-7-5-
    4-6-14-35/h8-13,20-22H,4-
    7,14-19,36H2,1-3H3,(H,38,
    39)(H,40,41)/p+1/b37-25+;
    HVINIPVEAAMTAU-AUGOTPMTSA-O    		 C[NH+]=C1C=CC2=C(c3ccc(cc3[Si](C2=C1)(C)
    C)N)c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCCCl
    ; C/[NH+]=C/1\C=CC2=C(c3ccc(cc3[Si](C2=C
    1)(C)C)N)c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCC
    CCCCl; C[NH+]=C1C=CC2=C(c3cc(ccc3C(O)=O)
    C(=O)NCCOCCOCCCCCCCl)c4ccc(N)cc4[Si](C)(
    C)C2=C1    		 (E)-[7-azanyl-10-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-5,5-dimethyl-benzo[b][1]benzosilin-3-ylidene]-methyl-azanium;
    HaloTag with TRaQ-G-ctrl ligand
    23759
    ILK    		 0 C9 H13 N2 O8 P Se InChI=1S/C9H13N2O8PSe/c12
    -5-1-2-11(9(15)10-5)8-7(1
    4)6(13)4(21-8)3-19-20(16,
    17)18/h1-2,4,6-8,13-14H,3
    H2,(H,10,12,15)(H2,16,17,
    18)/t4-,6-,7-,8-/m1/s1;
    QLPCUUUELDONBL-XVFCMESISA-N    		 C1=CN(C(=O)NC1=O)C2C(C(C([Se]2)COP(=O)(O
    )O)O)O; O[CH]1[CH](O)[CH]([Se][CH]1CO[P]
    (O)(O)=O)N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1
    =O)[C@H]2[C@@H]([C@@H]([C@H]([Se]2)COP(=
    O)(O)O)O)O; O[C@H]1[C@@H](O)[C@@H]([Se][
    C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O    		 [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)selenolan-2-yl]methyl dihydrogen phosphate
    23760
    ILL
    ZINC000082640851    		 0 C10 H9 Cl N2 O InChI=1S/C10H9ClN2O/c11-7
    -1-2-9-8(4-7)6(5-12)3-10(
    14)13-9/h1-4H,5,12H2,(H,1
    3,14);
    MBZOVDFWTCQUTF-UHFFFAOYSA-N    		 Clc2ccc1c(C(=CC(=O)N1)CN)c2; NCC1=CC(=O)
    Nc2ccc(Cl)cc12; c1cc2c(cc1Cl)C(=CC(=O)N2
    )CN    		 4-(aminomethyl)-6-chloroquinolin-2(1H)-one
    23761
    ILM
    CHEMBL1229072
    ZINC000054969026    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-4-5(
    2)6(8)7(9)10-3/h5-6H,4,8H
    2,1-3H3/t5-,6-/m0/s1;
    YXMMTUJDQTVJEN-WDSKDSINSA-N    		 CC[C@H](C)[C@@H](C(=O)OC)N; CC[CH](C)[CH
    ](N)C(=O)OC; CCC(C)C(C(=O)OC)N; CC[C@H](
    C)[C@H](N)C(=O)OC; O=C(OC)C(N)C(CC)C    		 methyl L-isoleucinate
    23762
    ILN    		 4 C21 H20 N8 O3 InChI=1S/C21H20N8O3/c1-27
    -18(15(12-23-27)21(31)28-
    7-9-32-10-8-28)20(30)24-1
    6-11-17-25-19(26-29(17)13
    -22-16)14-5-3-2-4-6-14/h2
    -6,11-13H,7-10H2,1H3,(H,2
    4,30);
    PWLNXLRJJMPAHO-UHFFFAOYSA-N    		 O=C(c1cnn(C)c1C(=O)Nc1cc2nc(nn2cn1)c1ccc
    cc1)N1CCOCC1; Cn1ncc(C(=O)N2CCOCC2)c1C(=
    O)Nc3cc4nc(nn4cn3)c5ccccc5; Cn1c(c(cn1)C
    (=O)N2CCOCC2)C(=O)Nc3cc4nc(nn4cn3)c5cccc
    c5    		 1-methyl-4-(morpholine-4-carbonyl)-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide
    23763
    ILO
    CHEMBL11471
    DB03305
    ZINC000001886324    		 3 C7 H15 N3 O2 InChI=1S/C7H15N3O2/c1-5(8
    )10-4-2-3-6(9)7(11)12/h6H
    ,2-4,9H2,1H3,(H2,8,10)(H,
    11,12)/t6-/m0/s1;
    UYZFAUAYFLEHRC-LURJTMIESA-N    		 CC(=N)NCCC[CH](N)C(O)=O; CC(=N)NCCC[C@@H
    ](C(=O)O)N; CC(=N)NCCC[C@H](N)C(O)=O; CC
    (=N)NCCCC(C(=O)O)N; O=C(O)C(N)CCCNC(=[N@
    H])C    		 N5-IMINOETHYL-L-ORNITHINE
    23764
    ILP
    DB02635
    ZINC000005846701    		 10 C14 H23 N2 O7 P InChI=1S/C14H23N2O7P/c1-4
    -8(2)12(14(18)19)16-6-11-
    10(7-23-24(20,21)22)5-15-
    9(3)13(11)17/h5,8,12,16-1
    7H,4,6-7H2,1-3H3,(H,18,19
    )(H2,20,21,22)/t8-,12+/m0
    /s1;
    GZZDWFDWHXPWJK-QPUJVOFHSA-N    		 CCC(C)C(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O
    )O; CC[C@H](C)[C@H](C(=O)O)NCc1c(cnc(c1O
    )C)COP(=O)(O)O; CC[CH](C)[CH](NCc1c(O)c(
    C)ncc1CO[P](O)(O)=O)C(O)=O; CC[C@H](C)[C
    @@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=
    O; O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C
    (C)CC    		 N-[O-PHOSPHONO-PYRIDOXYL]-ISOLEUCINE
    23765
    ILQ    		 1 C35 H42 Cl N5 O4 Si InChI=1S/C35H42ClN5O4Si/c
    1-39-26-10-13-29-32(22-26
    )46(2,3)31-21-25(38)9-12-
    28(31)35(29)30-20-24(8-11
    -27(30)34(43)41(35)23-37)
    33(42)40-15-17-45-19-18-4
    4-16-7-5-4-6-14-36/h8-13,
    20-22,39H,4-7,14-19,38H2,
    1-3H3,(H,40,42)/t35-/m1/s
    1;
    FJKIBVRSCRUAPC-PGUFJCEWSA-N    		 CNc1ccc2c(c1)[Si](c3cc(ccc3C24c5cc(ccc5C
    (=O)N4C#N)C(=O)NCCOCCOCCCCCCCl)N)(C)C; C
    Nc1ccc2c(c1)[Si](C)(C)c3cc(N)ccc3[C]24N(
    C#N)C(=O)c5ccc(cc45)C(=O)NCCOCCOCCCCCCCl
    ; CNc1ccc2c(c1)[Si](C)(C)c3cc(N)ccc3[C@@
    ]24N(C#N)C(=O)c5ccc(cc45)C(=O)NCCOCCOCCC
    CCCCl; CNc1ccc2c(c1)[Si](c3cc(ccc3[C@]24
    c5cc(ccc5C(=O)N4C#N)C(=O)NCCOCCOCCCCCCCl
    )N)(C)C    		 (10R)-7-azanyl-N-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-2'-cyano-5,5-dimethyl-3-(methylamino)-1'-oxidanylidene-spiro[benzo[b][1]benzosiline-10,3'-isoindole]-5'-carboxamide
    23766
    ILR    		 10 C13 H21 N O2 InChI=1S/C13H21NO2/c1-11-
    12(6-4-8-14-11)5-2-3-7-13
    (12)15-9-10-16-13/h2-10H2
    ,1H3/t12-/m1/s1;
    NFGZUBPFTHPCRY-GFCCVEGCSA-N    		 CC1=NCCCC12CCCCC23OCCO3; CC1=NCCC[C@]12C
    CCCC23OCCO3; CC1=NCCC[C]12CCCCC23OCCO3    		 Spiroimine (+)-4 R;
    (6~{R})-7-methyl-1,4-dioxa-8-azadispiro[4.0.5^{6}.4^{5}]pentadec-7-ene;
    (R)-(+)-Spiroimine
    23767
    ILS
    CHEMBL3649521
    ZINC000144077503    		 4 C19 H22 N6 O2 InChI=1S/C19H22N6O2/c1-23
    -15-7-4-3-6-14(15)22-16(2
    3)8-9-20-18(26)17-13(12-2
    1-24(17)2)19(27)25-10-5-1
    1-25/h3-4,6-7,12H,5,8-11H
    2,1-2H3,(H,20,26);
    RDRUHVXSVRSDJK-UHFFFAOYSA-N    		 Cn1c2ccccc2nc1CCNC(=O)c3c(cnn3C)C(=O)N4C
    CC4; Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc3nc4c
    cccc4n3C; O=C(c1cnn(C)c1C(=O)NCCc1nc2ccc
    cc2n1C)N1CCC1    		 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide
    23768
    ILT
    CHEMBL1192494
    ZINC000028226120    		 0 C17 H25 N11 O3 InChI=1S/C17H25N11O3/c1-2
    7-7-9(5-10(27)15(30)22-4-
    3-11(18)19)24-16(31)14-26
    -12(8-28(14)2)25-13(29)6-
    23-17(20)21/h5,7-8H,3-4,6
    H2,1-2H3,(H3,18,19)(H,22,
    30)(H,24,31)(H,25,29)(H4,
    20,21,23);
    ZQZPBVXTGJJHBD-UHFFFAOYSA-N    		 Cn1cc(NC(=O)c2nc(NC(=O)CNC(N)=N)cn2C)cc1
    C(=O)NCCC(N)=N; O=C(c1nc(NC(=O)CNC(=[N@H
    ])N)cn1C)Nc2cc(C(=O)NCCC(=[N@H])N)n(c2)C
    ; [H]/N=C(\CCNC(=O)c1cc(cn1C)NC(=O)c2nc(
    cn2C)NC(=O)CN/C(=N/[H])/N)/N; Cn1cc(cc1C
    (=O)NCCC(=N)N)NC(=O)c2nc(cn2C)NC(=O)CNC(
    =N)N    		 MONOIMIDAZOLE LEXITROPSIN
    23769
    ILU    		 1 C35 H43 Cl N5 O4 Si InChI=1S/C35H42ClN5O4Si/c
    1-39-26-10-13-29-32(22-26
    )46(2,3)31-21-25(38)9-12-
    28(31)33(29)30-20-24(8-11
    -27(30)35(43)41-23-37)34(
    42)40-15-17-45-19-18-44-1
    6-7-5-4-6-14-36/h8-13,20-
    22H,4-7,14-19,38H2,1-3H3,
    (H,40,42)(H,41,43)/p+1/b3
    9-26+;
    MOOPIZWXYFKFBC-JBFMKSPFSA-O    		 C[NH+]=C1C=CC2=C(c3ccc(N)cc3[Si](C)(C)C2
    =C1)c4cc(ccc4C(=O)NC#N)C(=O)NCCOCCOCCCCC
    CCl; C[NH+]=C1C=CC2=C(c3ccc(cc3[Si](C2=C
    1)(C)C)N)c4cc(ccc4C(=O)NC#N)C(=O)NCCOCCO
    CCCCCCCl    		 [7-azanyl-10-[5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-(cyanocarbamoyl)phenyl]-5,5-dimethyl-benzo[b][1]benzosilin-3-ylidene]-methyl-azanium
    23770
    ILV
    CHEMBL27266
    ZINC000002517049    		 2 C17 H23 N3 O2 InChI=1S/C17H23N3O2/c1-10
    (2)16-17(22)19-12(9-21)7-
    11-8-18-13-5-4-6-14(15(11
    )13)20(16)3/h4-6,8,10,12,
    16,18,21H,7,9H2,1-3H3,(H,
    19,22)/t12-,16-/m0/s1;
    LUZOFMGZMUZSSK-LRDDRELGSA-N    		 CC(C)[C@@H]1N(C)c2cccc3[nH]cc(C[C@@H](CO
    )NC1=O)c23; CC(C1N(c3c2c(CC(NC1=O)CO)cnc
    2ccc3)C)C; CC(C)C1C(=O)NC(Cc2c[nH]c3c2c(
    ccc3)N1C)CO; CC(C)[CH]1N(C)c2cccc3[nH]cc
    (C[CH](CO)NC1=O)c23; CC(C)[C@H]1C(=O)N[C
    @@H](Cc2c[nH]c3c2c(ccc3)N1C)CO    		 (2S,5S)-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one;
    Indolactam V
    23771
    ILW    		 0 C9 H12 O3 InChI=1S/C9H12O3/c1-10-7-
    4-8(11-2)6-9(5-7)12-3/h4-
    6H,1-3H3;
    LKUDPHPHKOZXCD-UHFFFAOYSA-N    		 COc1cc(OC)cc(OC)c1; COc1cc(cc(c1)OC)OC 1,3,5-trimethoxybenzene
    23772
    ILX    		 0 C6 H13 N O4 InChI=1S/C6H13NO4/c1-3(4(
    9)2-8)5(7)6(10)11/h3-5,8-
    9H,2,7H2,1H3,(H,10,11)/t3
    -,4-,5-/m0/s1;
    SGFRTCOTCWGGHB-YUPRTTJUSA-N    		 C[C@@H]([C@H](CO)O)[C@@H](C(=O)O)N; CC(C
    (CO)O)C(C(=O)O)N; C[C@H]([C@H](N)C(O)=O)
    [C@@H](O)CO; C[CH]([CH](N)C(O)=O)[CH](O)
    CO; O=C(O)C(N)C(C)C(O)CO    		 4,5-DIHYDROXYISOLEUCINE
    23773
    ILY
    ZINC000002392298    		 0 C9 H20 N2 O2 InChI=1S/C9H20N2O2/c1-7(2
    )11-6-4-3-5-8(10)9(12)13/
    h7-8,11H,3-6,10H2,1-2H3,(
    H,12,13)/t8-/m0/s1;
    CBAWNLIZBXJSFS-QMMMGPOBSA-N    		 CC(C)NCCCC[C@H](N)C(O)=O; O=C(O)C(N)CCCC
    NC(C)C; CC(C)NCCCC[C@@H](C(=O)O)N; CC(C)
    NCCCCC(C(=O)O)N; CC(C)NCCCC[CH](N)C(O)=O    		 N~6~-propan-2-yl-L-lysine
    23774
    ILZ    		 4 C21 H28 N6 O2 InChI=1S/C21H28N6O2/c1-25
    -14-17(15-7-4-3-5-8-15)24
    -18(25)9-10-22-20(28)19-1
    6(13-23-26(19)2)21(29)27-
    11-6-12-27/h3-5,7-8,17,23
    H,6,9-14H2,1-2H3,(H,22,28
    )/t17-/m1/s1;
    OXTMXHOZNMDBIP-QGZVFWFLSA-N    		 CN1C[C@@H](N=C1CCNC(=O)C2=C(CNN2C)C(=O)N
    3CCC3)c4ccccc4; CN1CC(N=C1CCNC(=O)C2=C(C
    NN2C)C(=O)N3CCC3)c4ccccc4; CN1C[CH](N=C1
    CCNC(=O)C2=C(CNN2C)C(=O)N3CCC3)c4ccccc4;
    O=C(NCCC1=NC(CN1C)c1ccccc1)C1=C(CNN1C)C
    (=O)N1CCC1    		 4-(azetidine-1-carbonyl)-2-methyl-N-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}-2,5-dihydro-1H-pyrazole-3-carboxamide
    23775
    IM0    		 2 C46 H40 N10 O12 InChI=1S/C46H40N10O12/c1-
    67-39-33(15-12-32(38(39)5
    9)46(65)66)52-43(62)31-11
    -14-34(40(37(31)58)68-17-
    16-47)53-44(63)35-13-9-28
    (21-48-35)51-45(64)36(20-
    29-22-49-56-55-29)54-41(6
    0)23-4-7-27(8-5-23)50-42(
    61)26-3-2-25-19-30(57)10-
    6-24(25)18-26/h2-15,18-19
    ,21-22,36,57-59H,16-17,20
    ,47H2,1H3,(H,50,61)(H,51,
    64)(H,52,62)(H,53,63)(H,5
    4,60)(H,65,66)(H,49,55,56
    )/t36-/m0/s1;
    CHHSPNIPEAAGBV-BHVANESWSA-N    		 COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(NC
    (=O)[C@H](Cc4c[nH]nn4)NC(=O)c5ccc(NC(=O)
    c6ccc7cc(O)ccc7c6)cc5)cn3)c(OCCN)c2O)C(O
    )=O; COc1c(ccc(c1O)C(=O)O)NC(=O)c2ccc(c(
    c2O)OCCN)NC(=O)c3ccc(cn3)NC(=O)C(Cc4c[nH
    ]nn4)NC(=O)c5ccc(cc5)NC(=O)c6ccc7cc(ccc7
    c6)O; COc1c(ccc(c1O)C(=O)O)NC(=O)c2ccc(c
    (c2O)OCCN)NC(=O)c3ccc(cn3)NC(=O)[C@H](Cc
    4c[nH]nn4)NC(=O)c5ccc(cc5)NC(=O)c6ccc7cc
    (ccc7c6)O; COc1c(O)c(ccc1NC(=O)c2ccc(NC(
    =O)c3ccc(NC(=O)[CH](Cc4c[nH]nn4)NC(=O)c5
    ccc(NC(=O)c6ccc7cc(O)ccc7c6)cc5)cn3)c(OC
    CN)c2O)C(O)=O    		 4-[[3-(2-azanylethoxy)-2-oxidanyl-4-[[5-[[(2~{S})-2-[[4-[(6-oxidanylnaphthalen-2-yl)carbonylamino]phenyl]carbonylamino]-3-(1~{H}-1,2,3-triazol-4-yl)propanoyl]amino]pyridin-2-yl]carbonylamino]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid
    23776
    IM1
    ZINC000003922930    		 13 C31 H42 N4 O4 InChI=1S/C31H42N4O4/c1-21
    (2)27(28-32-16-17-33-28)3
    5-29(37)24(18-22-12-8-6-9
    -13-22)20-26(36)25(19-23-
    14-10-7-11-15-23)34-30(38
    )39-31(3,4)5/h6-17,21,24-
    27,36H,18-20H2,1-5H3,(H,3
    2,33)(H,34,38)(H,35,37)/t
    24-,25+,26+,27+/m1/s1;
    QAHXABIFJPGWDD-WKAQUBQDSA-N    		 CC(C)[C@@H](c1[nH]ccn1)NC(=O)[C@H](Cc2cc
    ccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OC(C)
    (C)C)O; O=C(NC(c1nccn1)C(C)C)C(Cc2ccccc2
    )CC(O)C(NC(=O)OC(C)(C)C)Cc3ccccc3; CC(C)
    C(c1[nH]ccn1)NC(=O)C(Cc2ccccc2)CC(C(Cc3c
    cccc3)NC(=O)OC(C)(C)C)O; CC(C)[CH](NC(=O
    )[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)OC(C)
    (C)C)Cc2ccccc2)c3[nH]ccn3; CC(C)[C@H](NC
    (=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=
    O)OC(C)(C)C)Cc2ccccc2)c3[nH]ccn3    		 (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE
    23777
    IM2
    ZINC000103040234    		 53 C12 H19 N3 O4 S InChI=1S/C12H19N3O4S/c1-7
    (17)8(5-16)9-4-10(11(15-9
    )12(18)19)20-3-2-14-6-13/
    h5-9,15,17H,2-4H2,1H3,(H2
    ,13,14)(H,18,19)/t7-,8-,9
    -/m1/s1;
    UACUABDJLSUFFC-IWSPIJDZSA-N    		 [H]/N=C/NCCSC1=C(N[C@H](C1)[C@H](C=O)[C@
    @H](C)O)C(=O)O; O=C(O)C1=C(SCCNC=[N@H])C
    C(N1)C(C=O)C(O)C; C[C@@H](O)[C@@H](C=O)[
    C@H]1CC(=C(N1)C(O)=O)SCCNC=N; CC(C(C=O)C
    1CC(=C(N1)C(=O)O)SCCNC=N)O; C[CH](O)[CH]
    (C=O)[CH]1CC(=C(N1)C(O)=O)SCCNC=N    		 (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox ylic acid;
    IMIPENEM, open form;
    N-FORMIMIDOYL-THIENAMYCINE, open form
    23778
    IM3
    DB07979    		 4 C9 H9 N O4 InChI=1S/C9H9NO4/c10-6(9(
    13)14)3-5-1-2-7(11)8(12)4
    -5/h1-2,4,10-12H,3H2,(H,1
    3,14)/b10-6+;
    VFINRVRRNHRWEQ-UXBLZVDNSA-N    		 OC(=O)C(=N)Cc1ccc(O)c(O)c1; [H]N=C(Cc1cc
    c(c(c1)O)O)C(=O)O; [H]/N=C(\Cc1ccc(c(c1)
    O)O)/C(=O)O; O=C(O)C(=[N@H])Cc1cc(O)c(O)
    cc1    		 (2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID;
    IMINO-DOPA
    23779
    IM4
    CHEMBL406819
    DB11421
    ZINC000004474604    		 28 C9 H10 Cl N5 O2 InChI=1S/C9H10ClN5O2/c10-
    8-2-1-7(5-12-8)6-14-4-3-1
    1-9(14)13-15(16)17/h1-2,5
    H,3-4,6H2,(H,11,13);
    YWTYJOPNNQFBPC-UHFFFAOYSA-N    		 [O-][N+](=O)N=C1NCCN1Cc2ccc(Cl)nc2; c1cc
    (ncc1CN2CCNC2=N[N+](=O)[O-])Cl; c1cc(ncc
    1CN\2CCN/C2=N\[N+](=O)[O-])Cl; [O-][N+](
    =O)/N=C1\NCCN1Cc2cnc(Cl)cc2; [O-][N+](=O
    )\N=C\1NCCN\1Cc2ccc(Cl)nc2    		 (2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine;
    imidacloprid
    23780
    IM5
    CHEMBL475750
    ZINC000004846228    		 38 C12 H17 N5 O3 InChI=1S/C12H17N5O3/c13-1
    2-15-9-6(1-14-10(9)11(20)
    16-12)2-17-3-7(5-18)8(19)
    4-17/h1,7-8,14,18-19H,2-5
    H2,(H3,13,15,16,20)/t7-,8
    +/m1/s1;
    GSPTUGDLYPMLCQ-SFYZADRCSA-N    		 c1c(c2c([nH]1)C(=O)NC(=N2)N)CN3CC(C(C3)O
    )CO; NC1=Nc2c(CN3C[CH](O)[CH](CO)C3)c[nH
    ]c2C(=O)N1; NC1=Nc2c(CN3C[C@H](O)[C@@H](
    CO)C3)c[nH]c2C(=O)N1; O=C2NC(=Nc1c(cnc12
    )CN3CC(C(O)C3)CO)N; c1c(c2c([nH]1)C(=O)N
    C(=N2)N)CN3C[C@@H]([C@H](C3)O)CO    		 2-amino-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one;
    DADMe-ImmG
    23781
    IM6
    CHEMBL1642655
    ZINC000043193842    		 2 C21 H21 N5 O InChI=1S/C21H21N5O/c1-21(
    2,3)16-6-4-15(5-7-16)20(2
    7)24-18-13-26-12-17(8-9-1
    9(26)23-18)25-11-10-22-14
    -25/h4-14H,1-3H3,(H,24,27
    );
    SMJAMOAYGIVKRI-UHFFFAOYSA-N    		 O=C(c1ccc(cc1)C(C)(C)C)Nc2nc3ccc(cn3c2)n
    4ccnc4; CC(C)(C)c1ccc(cc1)C(=O)Nc2cn3cc(
    ccc3n2)n4ccnc4    		 4-tert-butyl-N-[6-(1H-imidazol-1-yl)imidazo[1,2-a]pyridin-2-yl]benzamide
    23782
    IM7
    CHEMBL454912
    ZINC000040379558    		 2 C21 H24 Cl N3 O InChI=1S/C21H24ClN3O/c1-1
    9(2)16-10-21-6-3-7-25(21)
    11-20(16,24-18(21)26)9-14
    -13-8-12(22)4-5-15(13)23-
    17(14)19/h4-5,8,16,23H,3,
    6-7,9-11H2,1-2H3,(H,24,26
    )/t16-,20+,21-/m0/s1;
    OLTNNHBFPVARTE-DQLDELGASA-N    		 CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c6cc
    (Cl)ccc6[nH]c15)NC4=O; CC1(C)[CH]2C[C]34
    CCCN3C[C]2(Cc5c6cc(Cl)ccc6[nH]c15)NC4=O;
    CC1(c2c(c3cc(ccc3[nH]2)Cl)CC45C1CC6(CCC
    N6C4)C(=O)N5)C; CC1(c2c(c3cc(ccc3[nH]2)C
    l)C[C@]45[C@H]1C[C@@]6(CCCN6C4)C(=O)N5)C
    ; N1C63CN2C(C1=O)(CCC2)CC6C(c5c(C3)c4c(c
    cc(c4)Cl)n5)(C)C    		 (5aS,12aS,13aS)-8-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one;
    isomalbrancheamide B
    23783
    IM8
    CHEMBL24957
    DB07981
    ZINC000013441194    		 1 C23 H25 Cl N2 O4 InChI=1S/C23H25ClN2O4/c1-
    4-17(13-27)25-22(28)12-19
    -14(2)26(21-10-9-18(30-3)
    11-20(19)21)23(29)15-5-7-
    16(24)8-6-15/h5-11,17,27H
    ,4,12-13H2,1-3H3,(H,25,28
    )/t17-/m1/s1;
    GKJWXEORYGBJFS-QGZVFWFLSA-N    		 Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(
    =O)NC(CC)CO; CC[C@H](CO)NC(=O)Cc1c(n(c2c
    1cc(cc2)OC)C(=O)c3ccc(cc3)Cl)C; CC[CH](C
    O)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c3ccc
    (OC)cc13; CC[C@H](CO)NC(=O)Cc1c(C)n(C(=O
    )c2ccc(Cl)cc2)c3ccc(OC)cc13; CCC(CO)NC(=
    O)Cc1c(n(c2c1cc(cc2)OC)C(=O)c3ccc(cc3)Cl
    )C    		 2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]-N-[(1R)-1-(HYDROXYMETHYL)PROPYL]ACETAMIDE
    23784
    IM9
    CHEMBL477786
    DB07982
    ZINC000038994180    		 1 C23 H29 N7 O2 InChI=1S/C23H29N7O2/c1-16
    (2)30-17(3)25-14-21(30)20
    -8-9-24-23(27-20)26-18-4-
    6-19(7-5-18)28-10-12-29(1
    3-11-28)22(32)15-31/h4-9,
    14,16,31H,10-13,15H2,1-3H
    3,(H,24,26,27);
    PVTKDXZNSUHUMO-UHFFFAOYSA-N    		 CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(C
    C4)C(=O)CO)n2; Cc1ncc(n1C(C)C)c2ccnc(n2)
    Nc3ccc(cc3)N4CCN(CC4)C(=O)CO; O=C(N4CCN(
    c3ccc(Nc2nc(c1cnc(n1C(C)C)C)ccn2)cc3)CC4
    )CO    		 2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol
    23785
    IMA
    CHEMBL1190476
    DB02269
    ZINC000003815595    		 2 C34 H36 N5 O2 InChI=1S/C34H35N5O2/c1-39
    (2,3)29-14-12-24(13-15-29
    )21-37-34(40)32-20-28-19-
    30(41-23-25-8-5-4-6-9-25)
    16-17-31(28)38(32)22-26-1
    0-7-11-27(18-26)33(35)36/
    h4-20H,21-23H2,1-3H3,(H3-
    ,35,36,37,40)/p+1;
    UFKJQTGPBFWMGT-UHFFFAOYSA-O    		 C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(OCc4cccc
    c4)ccc3n2Cc5cccc(c5)C(N)=N)cc1; O=C(NCc1
    ccc(cc1)[N+](C)(C)C)c4cc3cc(OCc2ccccc2)c
    cc3n4Cc5cc(C(=[N@H])N)ccc5; C[N+](C)(C)c
    1ccc(cc1)CNC(=O)c2cc3cc(ccc3n2Cc4cccc(c4
    )C(=N)N)OCc5ccccc5    		 [4-({[5-BENZYLOXY-1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBONYL]-AMINO}-METHYL)-PHENYL]-TRIMETHYL-AMMONIUM
    23786
    IMB
    CHEMBL291727
    ZINC000024666638    		 2 C10 H12 N2 O6 P2 InChI=1S/C10H12N2O6P2/c13
    -19(14,15)10(20(16,17)18)
    12-9-8-4-2-1-3-7(8)5-6-11
    -9/h1-6,10H,(H,11,12)(H2,
    13,14,15)(H2,16,17,18);
    JPVMIOWESIQIGB-UHFFFAOYSA-N    		 O=P(O)(O)C(Nc2nccc1ccccc12)P(=O)(O)O; O[
    P](O)(=O)C(Nc1nccc2ccccc12)[P](O)(O)=O;
    c1ccc2c(c1)ccnc2NC(P(=O)(O)O)P(=O)(O)O    		 [(ISOQUINOLIN-1-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC ACID;
    (3-ISOQUINOLYLAMINE) METHYLENE-1,1-BISPHOSPHONATE
    23787
    IMC
    ZINC000033821371    		 0 C10 H16 N3 O7 P InChI=1S/C10H16N3O7P/c1-5
    -3-13(10(11)12-9(5)15)8-2
    -6(14)7(20-8)4-19-21(16,1
    7)18/h3,6-8,14H,2,4H2,1H3
    ,(H2,11,12,15)(H2,16,17,1
    8)/t6-,7+,8+/m0/s1;
    LBQNUQWNLDITAW-XLPZGREQSA-N    		 CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)
    =O)O2)C(=NC1=O)N; CC1=CN(C(=NC1=O)N)C2CC
    (C(O2)COP(=O)(O)O)O; O=C1N=C(N(C=C1C)C2O
    C(C(O)C2)COP(=O)(O)O)N; CC1=CN(C(=NC1=O)
    N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O;
    CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O
    2)C(=NC1=O)N    		 N1-[2-DEOXY-RIBOFURANOSYL]-[2-AMINO-5-METHYL-4-OXO-4H-PYRIMIDINE]-5'-MONOPHOSPHATE
    23788
    IMD    		 114 C3 H5 N2 InChI=1S/C3H4N2/c1-2-5-3-
    4-1/h1-3H,(H,4,5)/p+1;
    RAXXELZNTBOGNW-UHFFFAOYSA-O    		 [nH]1cc[nH+]c1; c1c[nH+]cn1; c1c[nH+]c[n
    H]1    		 IMIDAZOLE
    23789
    IME
    DB03840    		 3 C12 H16 Cu N8 O2 InChI=1S/4C3H3N2.Cu.2H2O/
    c4*1-2-5-3-4-1;;;/h4*1-3H
    ;;2*1H2/q4*-1;+4;;;
    QHMVDLPUUJNKGZ-UHFFFAOYSA-N    		 c1cn(cn1)[Cu](n2ccnc2)(n3ccnc3)(n4ccnc4)
    ([OH2])[OH2]; O|[Cu](|O)(n1ccnc1)(n2ccnc
    2)(n3ccnc3)n4ccnc4; n1ccn(c1)[Cu](n2ccnc
    2)(O)(O)(n3ccnc3)n4ccnc4    		 TETRA(IMIDAZOLE)DIAQUACOPPER (II)
    23790
    IMF
    DB04231    		 1 C12 H20 Cu N8 O2 InChI=1S/4C3H4N2.Cu.2H2O/
    c4*1-2-5-3-4-1;;;/h4*1-3H
    ,(H,4,5);;2*1H2/q;;;;+1;;;
    HBZDUNQUBNOQIC-UHFFFAOYSA-N    		 C1=C[N](=CN1)[Cu+]([N]2=CNC=C2)([N]3=CNC
    =C3)([N]4=CNC=C4)([OH2])[OH2]; O.O.[Cu+]
    .[nH]1ccnc1.[nH]2ccnc2.[nH]3ccnc3.[nH]4c
    cnc4    		 TETRA(IMIDAZOLE)DIAQUACOPPER (I)
    23791
    IMG
    CHEMBL473922
    DB02230
    ZINC000013525011    		 3 C11 H15 N5 O4 InChI=1S/C11H15N5O4/c12-1
    1-15-5-3(1-13-7(5)10(20)1
    6-11)6-9(19)8(18)4(2-17)1
    4-6/h1,4,6,8-9,13-14,17-1
    9H,2H2,(H3,12,15,16,20)/t
    4-,6+,8-,9+/m1/s1;
    KBIDJCVAURJXFG-PVEDRDFWSA-N    		 NC1=Nc2c(c[nH]c2C(=O)N1)[C@@H]3N[C@H](CO
    )[C@@H](O)[C@H]3O; c1c(c2c([nH]1)C(=O)NC
    (=N2)N)C3C(C(C(N3)CO)O)O; c1c(c2c([nH]1)
    C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](
    N3)CO)O)O; NC1=Nc2c(c[nH]c2C(=O)N1)[CH]3
    N[CH](CO)[CH](O)[CH]3O; O=C1NC(=Nc2c1ncc
    2C3NC(CO)C(O)C3O)N    		 1,4-DIDEOXY-1,4-IMINO-1-(S)-(9-DEAZAGUANIN-9-YL)-D-RIBITOL;
    IMMUCILLIN-G
    23792
    IMH
    CHEMBL218291
    DB06185
    ZINC000013492899    		 41 C11 H14 N4 O4 InChI=1S/C11H14N4O4/c16-2
    -5-9(17)10(18)7(15-5)4-1-
    12-8-6(4)13-3-14-11(8)19/
    h1,3,5,7,9-10,12,15-18H,2
    H2,(H,13,14,19)/t5-,7+,9-
    ,10+/m1/s1;
    IWKXDMQDITUYRK-KUBHLMPHSA-N    		 c1c(c2c([nH]1)C(=O)NC=N2)C3C(C(C(N3)CO)O
    )O; OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[
    nH]c3C(=O)NC=Nc23; OC1C(NC(CO)C1O)c1c[NH
    ]c2c1N=CNC2=O; c1c(c2c([nH]1)C(=O)NC=N2)
    [C@H]3[C@@H]([C@@H]([C@H](N3)CO)O)O; OC[
    CH]1N[CH]([CH](O)[CH]1O)c2c[nH]c3C(=O)NC
    =Nc23    		 1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL;
    Forodesine;
    Immucillin H
    23793
    IMI
    CHEMBL1233598
    DB03353
    ZINC000012503488    		 16 C10 H17 N3 O2 S InChI=1S/C10H17N3O2S/c11-
    10-12-6-5-16-7(9(6)13-10)
    3-1-2-4-8(14)15/h6-7,9H,1
    -5H2,(H,14,15)(H3,11,12,1
    3)/t6-,7-,9-/m0/s1;
    WWVANQJRLPIHNS-ZKWXMUAHSA-N    		 OC(=O)CCCC[CH]1SC[CH]2NC(=N)N[CH]12; C1C
    2C(C(S1)CCCCC(=O)O)NC(=N)N2; C1[C@H]2[C@
    @H]([C@@H](S1)CCCCC(=O)O)NC(=N)N2; OC(=O
    )CCCC[C@@H]1SC[C@@H]2NC(=N)N[C@H]12; O=C
    (O)CCCCC1SCC2NC(=[N@H])NC12    		 2-IMINOBIOTIN
    23794
    IMJ
    CHEMBL297636
    ZINC000000596507    		 5 C23 H24 N4 O2 InChI=1S/C23H24N4O2/c1-15
    -19(18-6-4-5-7-20(18)27(1
    5)3)14-26(2)22(29)11-8-16
    -12-17-9-10-21(28)25-23(1
    7)24-13-16/h4-8,11-13H,9-
    10,14H2,1-3H3,(H,24,25,28
    )/b11-8+;
    PVNPCRMKZHRPEV-DHZHZOJOSA-N    		 CN(Cc1c(C)n(C)c2ccccc12)C(=O)C=Cc3cnc4NC
    (=O)CCc4c3; O=C2Nc1ncc(cc1CC2)\C=C\C(=O)
    N(C)Cc4c3ccccc3n(c4C)C; CN(Cc1c(C)n(C)c2
    ccccc12)C(=O)\C=C\c3cnc4NC(=O)CCc4c3; Cc
    1c(c2ccccc2n1C)CN(C)C(=O)/C=C/c3cc4c(nc3
    )NC(=O)CC4; Cc1c(c2ccccc2n1C)CN(C)C(=O)C
    =Cc3cc4c(nc3)NC(=O)CC4    		 (2E)-N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-methyl-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-enamide
    23795
    IMK
    DB03133
    ZINC000038378584    		 3 C14 H18 N2 O5 InChI=1S/C14H18N2O5/c1-6-
    2-3-7-8(4-6)16-14(15-7)13
    -12(20)11(19)10(18)9(5-17
    )21-13/h2-4,9-13,17-20H,5
    H2,1H3,(H,15,16)/t9-,10-,
    11+,12-,13-/m1/s1;
    XIJZORUYQZBFJK-UJPOAAIJSA-N    		 Cc1ccc2c(c1)nc([nH]2)[C@H]3[C@@H]([C@H](
    [C@@H]([C@H](O3)CO)O)O)O; Cc1ccc2[nH]c(n
    c2c1)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O;
    OC1C(O)C(O)C(OC1CO)c3nc2cc(ccc2n3)C; Cc
    1ccc2c(c1)nc([nH]2)C3C(C(C(C(O3)CO)O)O)O
    ; Cc1ccc2[nH]c(nc2c1)[C@@H]3O[C@H](CO)[C
    @@H](O)[C@H](O)[C@H]3O    		 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1-BENZIMIDAZOLE;
    2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,2,3-BENZIMIDAZOLE
    23796
    IML
    ZINC000000163151    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-4-5(
    2)6(8-3)7(9)10/h5-6,8H,4H
    2,1-3H3,(H,9,10)/t5-,6-/m
    0/s1;
    KSPIYJQBLVDRRI-WDSKDSINSA-N    		 CC[CH](C)[CH](NC)C(O)=O; CCC(C)C(C(=O)O)
    NC; CC[C@H](C)[C@@H](C(=O)O)NC; CC[C@H](
    C)[C@H](NC)C(O)=O; O=C(O)C(NC)C(CC)C    		 N-METHYL-ISOLEUCINE
    23797
    IMM
    CHEMBL590284
    DB07983
    ZINC000002047442    		 4 C19 H16 I N O4 InChI=1S/C19H16INO4/c1-11
    -15(10-18(22)23)16-9-14(2
    5-2)7-8-17(16)21(11)19(24
    )12-3-5-13(20)6-4-12/h3-9
    H,10H2,1-2H3,(H,22,23);
    CXBFZYKAVCAPSV-UHFFFAOYSA-N    		 Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)I)OC)CC(=
    O)O; Ic1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C
    )CC(=O)O; COc1ccc2n(c(C)c(CC(O)=O)c2c1)C
    (=O)c3ccc(I)cc3    		 1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC ACID
    23798
    IMN
    CHEMBL6
    DB00328
    ZINC000000601283    		 42 C19 H16 Cl N O4 InChI=1S/C19H16ClNO4/c1-1
    1-15(10-18(22)23)16-9-14(
    25-2)7-8-17(16)21(11)19(2
    4)12-3-5-13(20)6-4-12/h3-
    9H,10H2,1-2H3,(H,22,23);
    CGIGDMFJXJATDK-UHFFFAOYSA-N    		 COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(
    Cl)cc3; Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c
    (c3C)CC(=O)O; Cc1c(c2cc(ccc2n1C(=O)c3ccc
    (cc3)Cl)OC)CC(=O)O    		 INDOMETHACIN
    23799
    IMO
    DB03510    		 9 C10 H14 N4 O11 P2 InChI=1S/C10H14N4O11P2/c1
    5-6-4(1-23-26(17,18)19)24
    -10(7(6)16)14-3-13-5-8(14
    )11-2-12-9(5)25-27(20,21)
    22/h2-4,6-7,10,15-16H,1H2
    ,(H2,17,18,19)(H2,20,21,2
    2)/t4-,6-,7-,10-/m1/s1;
    RXRZOKQPANIEDW-KQYNXXCUSA-N    		 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(
    O)=O)n2cnc3c(O[P](O)(O)=O)ncnc23; O=P(O)
    (O)Oc3ncnc1c3ncn1C2OC(C(O)C2O)COP(=O)(O)
    O; c1nc2c(c(n1)OP(=O)(O)O)ncn2C3C(C(C(O3
    )COP(=O)(O)O)O)O; O[CH]1[CH](O)[CH](O[CH
    ]1CO[P](O)(O)=O)n2cnc3c(O[P](O)(O)=O)ncn
    c23; c1nc2c(c(n1)OP(=O)(O)O)ncn2[C@H]3[C
    @@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O    		 6-O-PHOSPHORYL INOSINE MONOPHOSPHATE
    23800
    IMP
    CHEMBL1207374
    DB04566
    ZINC000004228242    		 667 C10 H13 N4 O8 P InChI=1S/C10H13N4O8P/c15-
    6-4(1-21-23(18,19)20)22-1
    0(7(6)16)14-3-13-5-8(14)1
    1-2-12-9(5)17/h2-4,6-7,10
    ,15-16H,1H2,(H,11,12,17)(
    H2,18,19,20)/t4-,6-,7-,10
    -/m1/s1;
    GRSZFWQUAKGDAV-KQYNXXCUSA-N    		 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    P(=O)(O)O)O)O)N=CNC2=O; O=C1c2ncn(c2N=CN
    1)C3OC(C(O)C3O)COP(=O)(O)O; c1nc2c(n1C3C
    (C(C(O3)COP(=O)(O)O)O)O)N=CNC2=O; O[CH]1
    [CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(
    =O)NC=Nc23; O[C@H]1[C@@H](O)[C@@H](O[C@@
    H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23    		 INOSINIC ACID
    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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