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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
    17801
    D40    		 2 C22 H24 N2 O3 InChI=1S/C22H24N2O3/c1-21
    (2,3)27-20(26)24-14-13-22
    (18(24)15-9-5-4-6-10-15)1
    6-11-7-8-12-17(16)23-19(2
    2)25/h4-12,18H,13-14H2,1-
    3H3,(H,23,25)/t18-,22-/m0
    /s1;
    FXVLEOBGAHQNAI-AVRDEDQJSA-N    		 CC(C)(C)OC(=O)N1CCC2(C1c3ccccc3)c4ccccc4
    NC2=O; CC(C)(C)OC(=O)N1CC[C]2([CH]1c3ccc
    cc3)C(=O)Nc4ccccc24; CC(C)(C)OC(=O)N1CC[
    C@@]2([C@@H]1c3ccccc3)c4ccccc4NC2=O; CC(
    C)(C)OC(=O)N1CC[C@]2([C@@H]1c3ccccc3)C(=
    O)Nc4ccccc24    		 ~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-phenyl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
    17802
    D41
    CHEMBL3634880
    ZINC000263620962    		 1 C16 H18 N6 O InChI=1S/C16H18N6O/c1-16(
    2,3)15-20-11(10-5-4-6-19-
    10)8-7-9(13(18)23)12(17)2
    1-14(8)22-15/h4-7,19H,1-3
    H3,(H2,18,23)(H2,17,20,21
    ,22);
    QZUNGZQACLCXSW-UHFFFAOYSA-N    		 CC(C)(C)c1nc2nc(N)c(cc2c(n1)c3[nH]ccc3)C
    (N)=O; O=C(N)c1cc2c(nc(nc2nc1N)C(C)(C)C)
    c3cccn3; CC(C)(C)c1nc(c2cc(c(nc2n1)N)C(=
    O)N)c3ccc[nH]3    		 7-amino-2-tert-butyl-4-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide
    17803
    D42
    CHEMBL325023
    DB07622
    ZINC000000595002    		 1 C21 H23 N7 O2 S InChI=1S/C21H23N7O2S/c1-1
    1-20(31-12(2)22-11)18-16-
    17(24-25-18)13-5-4-6-14(1
    5(13)19(16)29)23-21(30)26
    -28-9-7-27(3)8-10-28/h4-6
    H,7-10H2,1-3H3,(H,24,25)(
    H2,23,26,30);
    KRKQVGZXTNLQSV-UHFFFAOYSA-N    		 CN1CCN(CC1)NC(=O)Nc2cccc3c4n[nH]c(c5sc(C
    )nc5C)c4C(=O)c23; O=C(NN1CCN(C)CC1)Nc2cc
    cc3c2C(=O)c4c(nnc34)c5sc(nc5C)C; Cc1c(sc
    (n1)C)c2c3c(n[nH]2)-c4cccc(c4C3=O)NC(=O)
    NN5CCN(CC5)C    		 1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA;
    DPH-042562
    17804
    D43    		 4 C19 H26 N2 O3 InChI=1S/C19H26N2O3/c1-12
    (2)15-19(10-11-21(15)17(2
    3)24-18(3,4)5)13-8-6-7-9-
    14(13)20-16(19)22/h6-9,12
    ,15H,10-11H2,1-5H3,(H,20,
    22)/t15-,19-/m0/s1;
    PENVAQPGQMBKCU-KXBFYZLASA-N    		 CC(C)C1C2(CCN1C(=O)OC(C)(C)C)c3ccccc3NC2
    =O; CC(C)[C@H]1[C@]2(CCN1C(=O)OC(C)(C)C)
    c3ccccc3NC2=O; CC(C)[CH]1N(CC[C]12C(=O)N
    c3ccccc23)C(=O)OC(C)(C)C; CC(C)[C@@H]1N(
    CC[C@@]12C(=O)Nc3ccccc23)C(=O)OC(C)(C)C    		 ~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-propan-2-yl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
    17805
    D44
    CHEMBL4800372
    ZINC000004643724    		 4 C16 H16 N4 O S InChI=1S/C16H16N4OS/c1-2-
    11-6-3-4-7-12(11)18-14(21
    )10-22-16-19-13-8-5-9-17-
    15(13)20-16/h3-9H,2,10H2,
    1H3,(H,18,21)(H,17,19,20);
    LGTSSAOGGPBTGN-UHFFFAOYSA-N    		 O=C(Nc1ccccc1CC)CSc3nc2cccnc2n3; CCc1ccc
    cc1NC(=O)CSc2[nH]c3ncccc3n2; CCc1ccccc1N
    C(=O)CSc2[nH]c3c(n2)cccn3    		 N-(2-ethylphenyl)-2-(3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
    17806
    D45
    CHEMBL4202524    		 7 C18 H22 N4 O4 S2 InChI=1S/C18H22N4O4S2/c1-
    21-11-19-27(23,24)17-7-5-
    13(9-15(17)21)3-4-14-6-8-
    18-16(10-14)22(2)12-20-28
    (18,25)26/h5-10,19-20H,3-
    4,11-12H2,1-2H3;
    PZUOXMWBXQXKJK-UHFFFAOYSA-N    		 CN1CNS(=O)(=O)c2c1cc(cc2)CCc3ccc4c(c3)N(
    CNS4(=O)=O)C; CN1CN[S](=O)(=O)c2ccc(CCc3
    ccc4c(c3)N(C)CN[S]4(=O)=O)cc12    		 6,6'-(Ethane-1,2-diyl)bis(4-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide)
    17807
    D46
    CHEMBL1681798
    ZINC000043198287    		 1 C20 H19 Cl N4 O2 S2 InChI=1S/C20H19ClN4O2S2/c
    1-25-9-8-14-16(11-25)29-2
    0(24-14)19(27)23-13-5-3-2
    -4-12(13)10-22-18(26)15-6
    -7-17(21)28-15/h2-7H,8-11
    H2,1H3,(H,22,26)(H,23,27);
    LMUFNFLXBDOGET-UHFFFAOYSA-N    		 CN1CCc2c(sc(n2)C(=O)Nc3ccccc3CNC(=O)c4cc
    c(s4)Cl)C1; C[N@@]1CCc2c(sc(n2)C(=O)Nc3c
    cccc3CNC(=O)c4ccc(s4)Cl)C1; CN1CCc2nc(sc
    2C1)C(=O)Nc3ccccc3CNC(=O)c4sc(Cl)cc4; Cl
    c1sc(cc1)C(=O)NCc2ccccc2NC(=O)c3nc4c(s3)
    CN(CC4)C    		 N-[2-({[(5-chlorothiophen-2-yl)carbonyl]amino}methyl)phenyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
    17808
    D47    		 2 C26 H19 Cl F N3 O2 S2 InChI=1S/C26H19ClFN3O2S2/
    c27-19-4-1-2-5-21(19)35-2
    4-20(32)14-26(31-25(24)33
    ,16-12-13-34-15-16)22-6-3
    -7-23(30-22)29-18-10-8-17
    (28)9-11-18/h1-13,15,24H,
    14H2,(H,29,30)(H,31,33)/t
    24-,26-/m0/s1;
    QQAHTOHBFSHZCZ-AHWVRZQESA-N    		 c1ccc(c(c1)SC2C(=O)CC(NC2=O)(c3ccsc3)c4c
    ccc(n4)Nc5ccc(cc5)F)Cl; c1(c(cccc1)SC2C(
    NC(CC2=O)(c3nc(ccc3)Nc4ccc(cc4)F)c5cscc5
    )=O)Cl; c1ccc(c(c1)S[C@H]2C(=O)C[C@](NC2
    =O)(c3ccsc3)c4cccc(n4)Nc5ccc(cc5)F)Cl; F
    c1ccc(Nc2cccc(n2)[C@]3(CC(=O)[C@H](Sc4cc
    ccc4Cl)C(=O)N3)c5cscc5)cc1; Fc1ccc(Nc2cc
    cc(n2)[C]3(CC(=O)[CH](Sc4ccccc4Cl)C(=O)N
    3)c5cscc5)cc1    		 (3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione
    17809
    D48
    CHEMBL205007
    ZINC000000388553    		 13 C10 H8 O2 InChI=1S/C10H8O2/c11-9-5-
    7-3-1-2-4-8(7)6-10(9)12/h
    1-6,11-12H;
    JRNGUTKWMSBIBF-UHFFFAOYSA-N    		 Oc1cc2ccccc2cc1O; c1ccc2cc(c(cc2c1)O)O naphthalene-2,3-diol
    17810
    D49    		 1 C32 H26 N4 O7 InChI=1S/C32H26N4O7/c37-2
    2(17-43-24-9-3-19(4-10-24
    )30-34-26-12-6-21(32(40)4
    1)16-28(26)36-30)13-14-42
    -23-7-1-18(2-8-23)29-33-2
    5-11-5-20(31(38)39)15-27(
    25)35-29/h1-12,15-16,22,3
    7H,13-14,17H2,(H,33,35)(H
    ,34,36)(H,38,39)(H,40,41)
    /t22-/m1/s1;
    QQYJHKTWHJAQJJ-JOCHJYFZSA-N    		 c1cc(ccc1c2[nH]c3cc(ccc3n2)C(=O)O)OCC[C@
    H](COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(=O)O)
    O; O[C@H](CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2
    )C(O)=O)COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(
    O)=O; c1cc(ccc1c2[nH]c3cc(ccc3n2)C(=O)O)
    OCCC(COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(=O)
    O)O; O[CH](CCOc1ccc(cc1)c2[nH]c3cc(ccc3n
    2)C(O)=O)COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C
    (O)=O    		 2-[4-[(2~{R})-4-[4-(6-carboxy-1~{H}-benzimidazol-2-yl)phenoxy]-2-oxidanyl-butoxy]phenyl]-1~{H}-benzimidazole-5-carboxylic acid
    17811
    D4A    		 4 C26 H18 Cl F N2 O3 S2 InChI=1S/C26H18ClFN2O3S2/
    c27-19-4-1-2-5-21(19)35-2
    4-20(31)14-26(33-25(24)32
    ,16-12-13-34-15-16)22-6-3
    -7-23(30-22)29-18-10-8-17
    (28)9-11-18/h1-13,15,31H,
    14H2,(H,29,30)/t26-/m1/s1;
    FGGVZLMILAHJIQ-AREMUKBSSA-N    		 c1ccc(c(c1)SC2=C(C[C@@](OC2=O)(c3ccsc3)c
    4cccc(n4)Nc5ccc(cc5)F)O)Cl; OC1=C(Sc2ccc
    cc2Cl)C(=O)O[C@](C1)(c3cscc3)c4cccc(Nc5c
    cc(F)cc5)n4; c1ccc(c(c1)SC2=C(CC(OC2=O)(
    c3ccsc3)c4cccc(n4)Nc5ccc(cc5)F)O)Cl; OC1
    =C(Sc2ccccc2Cl)C(=O)O[C](C1)(c3cscc3)c4c
    ccc(Nc5ccc(F)cc5)n4; c1c(ccc(c1)F)Nc5ccc
    c(C3(c2cscc2)CC(=C(C(=O)O3)Sc4ccccc4Cl)O
    )n5    		 (6R)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
    17812
    D4B    		 0 C19 H18 N3 O7 P InChI=1S/C19H18N3O7P/c1-2
    -12-3-5-13(6-4-12)7-8-14-
    10-22(19(24)21-18(14)20)1
    7-9-15(23)16(29-17)11-28-
    30(25,26)27/h1,3-6,10,15-
    17,23H,9,11H2,(H2,20,21,2
    4)(H2,25,26,27)/t15-,16+,
    17+/m0/s1;
    JCGCLKWMRGKZTM-GVDBMIGSSA-N    		 NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[CH]3C[
    CH](O)[CH](CO[P](O)(O)=O)O3; NC1=NC(=O)N
    (C=C1C#Cc2ccc(cc2)C#C)[C@H]3C[C@H](O)[C@
    @H](CO[P](O)(O)=O)O3; C#Cc1ccc(cc1)C#CC2
    =CN(C(=O)N=C2N)C3CC(C(O3)COP(=O)(O)O)O;
    C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)[C@H]3C
    [C@@H]([C@H](O3)COP(=O)(O)O)O    		 [(2~{R},3~{S},5~{R})-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2-oxidanylidene-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    17813
    D4C
    CHEMBL5194771    		 1 C17 H14 F N5 InChI=1S/C17H14FN5/c18-12
    -4-2-1-3-10(12)9-23-8-7-1
    1-14(23)6-5-13-15(11)16(1
    9)22-17(20)21-13/h1-8H,9H
    2,(H4,19,20,21,22);
    HAPAUTSWUJUYGK-UHFFFAOYSA-N    		 c1ccc(c(c1)Cn2ccc3c2ccc4c3c(nc(n4)N)N)F;
    Nc1nc(N)c2c(ccc3n(Cc4ccccc4F)ccc23)n1    		 7-[(2-fluorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
    17814
    D4D
    CHEMBL405730
    DB02569
    ZINC000012502287    		 1 C10 H14 N2 O10 P2 InChI=1S/C10H14N2O10P2/c1
    -6-4-12(10(14)11-9(6)13)8
    -3-2-7(21-8)5-20-24(18,19
    )22-23(15,16)17/h2-4,7-8H
    ,5H2,1H3,(H,18,19)(H,11,1
    3,14)(H2,15,16,17)/t7-,8+
    /m0/s1;
    LXCAIISEDMYORY-JGVFFNPUSA-N    		 CC1=CN([CH]2O[CH](CO[P](O)(=O)O[P](O)(O)
    =O)C=C2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)[C
    @H]2C=C[C@H](O2)CO[P@](=O)(O)OP(=O)(O)O;
    CC1=CN(C(=O)NC1=O)C2C=CC(O2)COP(=O)(O)O
    P(=O)(O)O; O=P(O)(O)OP(=O)(O)OCC2OC(N1C(
    =O)NC(=O)C(=C1)C)C=C2; CC1=CN([C@@H]2O[C
    @H](CO[P@@](O)(=O)O[P](O)(O)=O)C=C2)C(=O
    )NC1=O    		 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-DIPHOSPHATE
    17815
    D4E    		 24 C28 H35 F3 N4 O3 InChI=1S/C28H35F3N4O3/c1-
    4-18(2)25-26(37)34(19(3)2
    1-12-7-10-20-9-5-6-11-22(
    20)21)17-23-33(16-13-24(3
    6)35(23)25)27(38)32-15-8-
    14-28(29,30)31/h5-7,9-12,
    18-19,23,25H,4,8,13-17H2,
    1-3H3,(H,32,38)/t18-,19+,
    23+,25-/m0/s1;
    BAZGDIOJCKGDHH-RHDWJPPYSA-N    		 CC[C@H](C)[C@H]1C(=O)N(C[C@H]2N1C(=O)CCN
    2C(=O)NCCCC(F)(F)F)[C@H](C)c3cccc4c3cccc
    4; CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCC
    CC(F)(F)F)C(C)c3cccc4c3cccc4; CC[C@H](C)
    [C@@H]1N2[C@H](CN([C@H](C)c3cccc4ccccc34
    )C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F; CC[CH]
    (C)[CH]1N2[CH](CN([CH](C)c3cccc4ccccc34)
    C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F    		 (6S,9aS)-6-[(2S)-butan-2-yl]-8-[(1R)-1-naphthalen-1-ylethyl]-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
    17816
    D4F    		 1 C21 H20 N7 O9 P S2 InChI=1S/C21H20N7O9PS2/c2
    2-16-13-17(24-6-23-16)28(
    7-25-13)20-15(31)14(30)11
    (36-20)4-35-38(33,34)37-2
    1(32)10-5-39-18(27-10)19-
    26-9-2-1-8(29)3-12(9)40-1
    9/h1-3,6-7,10-11,14-15,20
    ,29-31H,4-5H2,(H,33,34)(H
    2,22,23,24)/t10-,11-,14-,
    15-,20-/m1/s1;
    DVLIEEOCYVGZDS-RIWZETFMSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    C(=O)[CH]4CSC(=N4)c5sc6cc(O)ccc6n5)[CH](
    O)[CH]3O; c1cc2c(cc1O)sc(n2)C3=N[C@H](CS
    3)C(=O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@
    @H](O4)n5cnc6c5ncnc6N)O)O; Nc1ncnc2n(cnc
    12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)[C@H]
    4CSC(=N4)c5sc6cc(O)ccc6n5)[C@@H](O)[C@H]
    3O; c1cc2c(cc1O)sc(n2)C3=NC(CS3)C(=O)OP(
    =O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O    		 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (4S)-2-(6-oxidanyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate;
    Luciferyl adenylate
    17817
    D4G
    CHEMBL1232076
    DB07623
    ZINC000000520134    		 4 C10 H8 N2 S2 InChI=1S/C10H8N2S2/c1-5-1
    1-6-2-9(1)13-14-10-3-7-12
    -8-4-10/h1-8H;
    UHBAPGWWRFVTFS-UHFFFAOYSA-N    		 c1cnccc1SSc2ccncc2; S(Sc1ccncc1)c2ccncc2 4,4'-DIPYRIDYL DISULFIDE
    17818
    D4H    		 2 C18 H21 N InChI=1S/C18H21N/c1-14-7-
    5-10-16(13-14)18(17-11-6-
    12-19-17)15-8-3-2-4-9-15/
    h2-5,7-10,13,17-19H,6,11-
    12H2,1H3/t17-,18+/m1/s1;
    BNKCKJVWLJSDQN-MSOLQXFVSA-N    		 Cc1cccc(c1)[C@@H]([C@H]2CCCN2)c3ccccc3;
    Cc1cccc(c1)[CH]([CH]2CCCN2)c3ccccc3; Cc1
    cccc(c1)C(c2ccccc2)C3CCCN3; Cc1cccc(c1)[
    C@H](c2ccccc2)[C@H]3CCCN3    		 (2~{R})-2-[(~{S})-(3-methylphenyl)-phenyl-methyl]pyrrolidine
    17819
    D4I    		 1 C31 H47 N3 O20 InChI=1S/C31H47N3O20/c1-1
    0(36)32-16-19(39)21(51-27
    -17(33-11(2)37)20(40)22-1
    4(50-27)8-46-30(4,53-22)2
    8(41)42)13(7-35)48-26(16)
    52-24-18(34-12(3)38)25(45
    -6)49-15-9-47-31(5,29(43)
    44)54-23(15)24/h13-27,35,
    39-40H,7-9H2,1-6H3,(H,32,
    36)(H,33,37)(H,34,38)(H,4
    1,42)(H,43,44)/t13-,14-,1
    5-,16-,17+,18+,19-,20-,21
    -,22-,23-,24-,25-,26+,27+
    ,30+,31+/m1/s1;
    TVHSRPKDDVTCLX-FLRWZPIQSA-N    		 CC(=O)N[C@H]1[C@H]([C@H]2[C@@H](CO[C@](O
    2)(C)C(=O)O)O[C@H]1O[C@@H]3[C@H](O[C@H](
    [C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@@H]([C
    @@H](O[C@H]5[C@H]4O[C@@](OC5)(C)C(=O)O)O
    C)NC(=O)C)CO)O; CO[CH]1O[CH]2CO[C](C)(O[
    CH]2[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[CH]
    5CO[C](C)(O[CH]5[CH](O)[CH]4NC(C)=O)C(O)
    =O)[CH](O)[CH]3NC(C)=O)[CH]1NC(C)=O)C(O)
    =O; CC(=O)NC1C(O)C2OC(C)(OCC2OC1OC1C(O)C
    (NC(C)=O)C(OC1CO)OC1C(NC(C)=O)C(OC2COC(C
    )(OC12)C(=O)O)OC)C(=O)O; CC(=O)NC1C(C2C(
    COC(O2)(C)C(=O)O)OC1OC3C(OC(C(C3O)NC(=O)
    C)OC4C(C(OC5C4OC(OC5)(C)C(=O)O)OC)NC(=O)
    C)CO)O; CO[C@@H]1O[C@@H]2CO[C@@](C)(O[C@
    H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H
    ]4O[C@@H]5CO[C@@](C)(O[C@H]5[C@H](O)[C@@
    H]4NC(C)=O)C(O)=O)[C@H](O)[C@H]3NC(C)=O)
    [C@@H]1NC(C)=O)C(O)=O    		 methyl 2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranoside
    17820
    D4J    		 3 C26 H18 Cl F N2 O3 S2 InChI=1S/C26H18ClFN2O3S2/
    c27-19-4-1-2-5-21(19)35-2
    4-20(31)14-26(30-25(24)32
    ,16-12-13-34-15-16)22-6-3
    -7-23(29-22)33-18-10-8-17
    (28)9-11-18/h1-13,15,31H,
    14H2,(H,30,32)/t26-/m0/s1;
    XFNQOQKMMIFYDK-SANMLTNESA-N    		 c1c(ccc(c1)F)Oc5cccc(C2(CC(=C(C(=O)N2)Sc
    3c(Cl)cccc3)O)c4cscc4)n5; c1ccc(c(c1)SC2
    =C(CC(NC2=O)(c3ccsc3)c4cccc(n4)Oc5ccc(cc
    5)F)O)Cl; OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1
    )(c3cscc3)c4cccc(Oc5ccc(F)cc5)n4; c1ccc(
    c(c1)SC2=C(C[C@](NC2=O)(c3ccsc3)c4cccc(n
    4)Oc5ccc(cc5)F)O)Cl; OC1=C(Sc2ccccc2Cl)C
    (=O)N[C@@](C1)(c3cscc3)c4cccc(Oc5ccc(F)c
    c5)n4    		 (2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
    17821
    D4K    		 2 C18 H21 N O InChI=1S/C18H21NO/c1-20-1
    6-10-5-9-15(13-16)18(17-1
    1-6-12-19-17)14-7-3-2-4-8
    -14/h2-5,7-10,13,17-19H,6
    ,11-12H2,1H3/t17-,18+/m1/
    s1;
    JABPEOHMWOYYAX-MSOLQXFVSA-N    		 COc1cccc(c1)C(c2ccccc2)C3CCCN3; COc1cccc
    (c1)[CH]([CH]2CCCN2)c3ccccc3; COc1cccc(c
    1)[C@@H]([C@H]2CCCN2)c3ccccc3; COc1cccc(
    c1)[C@H](c2ccccc2)[C@H]3CCCN3    		 (2~{R})-2-[(~{S})-(3-methoxyphenyl)-phenyl-methyl]pyrrolidine
    17822
    D4L
    CHEMBL4594868    		 1 C25 H29 N7 O InChI=1S/C25H29N7O/c1-16-
    5-6-19-20(13-16)28-25(17(
    2)26-19)21-14-23-29-22(31
    -9-3-4-10-31)15-24(32(23)
    30-21)27-18-7-11-33-12-8-
    18/h5-6,13-15,18,27H,3-4,
    7-12H2,1-2H3;
    RAFDNSUMEOQXMZ-UHFFFAOYSA-N    		 Cc1ccc2nc(C)c(nc2c1)c3cc4nc(cc(NC5CCOCC5
    )n4n3)N6CCCC6; Cc1ccc2c(c1)nc(c(n2)C)c3c
    c4nc(cc(n4n3)NC5CCOCC5)N6CCCC6    		 2-(3,7-dimethylquinoxalin-2-yl)-~{N}-(oxan-4-yl)-5-pyrrolidin-1-yl-pyrazolo[1,5-a]pyrimidin-7-amine
    17823
    D4M
    CHEMBL403328
    DB04672
    ZINC000006521243    		 2 C10 H13 N2 O7 P InChI=1S/C10H13N2O7P/c1-6
    -4-12(10(14)11-9(6)13)8-3
    -2-7(19-8)5-18-20(15,16)1
    7/h2-4,7-8H,5H2,1H3,(H,11
    ,13,14)(H2,15,16,17)/t7-,
    8+/m0/s1;
    XLPGURCDSRIXFL-JGVFFNPUSA-N    		 O=C1NC(=O)N(C=C1C)C2OC(C=C2)COP(=O)(O)O;
    CC1=CN(C(=O)NC1=O)C2C=CC(O2)COP(=O)(O)O
    ; CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO
    P(=O)(O)O; CC1=CN([CH]2O[CH](CO[P](O)(O)
    =O)C=C2)C(=O)NC1=O; CC1=CN([C@@H]2O[C@H]
    (CO[P](O)(O)=O)C=C2)C(=O)NC1=O    		 [(5R)-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-2,5-DIHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE;
    2',3'-DIDEOXY-2',3-DIDEHYDROTHYMIDINE 5'-MONOPHOSPHATE;
    2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-MONOPHOSPHATE
    17824
    D4N
    CHEMBL460962
    DB07624
    ZINC000039110046    		 4 C19 H26 F3 N3 O4 S InChI=1S/C19H26F3N3O4S/c1
    -13-11-24(12-18(7-8-18)16
    (23)26)9-10-25(13)30(28,2
    9)15-5-3-14(4-6-15)17(2,2
    7)19(20,21)22/h3-6,13,27H
    ,7-12H2,1-2H3,(H2,23,26)/
    t13-,17+/m1/s1;
    YJFULAYRAKPBCY-DYVFJYSZSA-N    		 C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc(cc2)[C@]
    (C)(O)C(F)(F)F)CC3(CC3)C(N)=O; CC1CN(CCN
    1S(=O)(=O)c2ccc(cc2)C(C)(C(F)(F)F)O)CC3(
    CC3)C(=O)N; C[CH]1CN(CCN1[S](=O)(=O)c2cc
    c(cc2)[C](C)(O)C(F)(F)F)CC3(CC3)C(N)=O;
    C[C@@H]1C[N@](CC[N@]1S(=O)(=O)c2ccc(cc2)
    [C@@](C)(C(F)(F)F)O)CC3(CC3)C(=O)N; FC(F
    )(F)C(O)(c1ccc(cc1)S(=O)(=O)N3C(CN(CC2(C
    (=O)N)CC2)CC3)C)C    		 1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide
    17825
    D4O    		 4 C17 H22 O4 InChI=1S/C17H22O4/c1-10-3
    -2-4-11(5-10)6-14-8-12-7-
    13(18)9-15(19)16(12)17(20
    )21-14/h7,9-11,14,18-19H,
    2-6,8H2,1H3/t10-,11-,14-/
    m0/s1;
    ZGIJWPKFHHUCIH-MJVIPROJSA-N    		 C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(O)cc(O)
    c3C(=O)O2; C[C@H]1CCC[C@@H](C1)C[C@H]2Cc
    3cc(cc(c3C(=O)O2)O)O; C[CH]1CCC[CH](C1)C
    [CH]2Cc3cc(O)cc(O)c3C(=O)O2; CC1CCCC(C1)
    CC2Cc3cc(cc(c3C(=O)O2)O)O    		 (3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
    17826
    D4P
    CHEMBL1232077
    DB04291
    ZINC000006667724    		 3 C8 H9 N O3 InChI=1S/C8H9NO3/c9-7(8(1
    1)12)5-1-3-6(10)4-2-5/h1-
    4,7,10H,9H2,(H,11,12)/t7-
    /m0/s1;
    LJCWONGJFPCTTL-ZETCQYMHSA-N    		 N[CH](C(O)=O)c1ccc(O)cc1; N[C@H](C(O)=O)
    c1ccc(O)cc1; O=C(O)C(N)c1ccc(O)cc1; c1cc
    (ccc1C(C(=O)O)N)O; c1cc(ccc1[C@@H](C(=O)
    O)N)O    		 (2S)-AMINO(4-HYDROXYPHENYL)ACETIC ACID
    17827
    D4Q
    CHEMBL4098878    		 1 C19 H19 F N4 O S InChI=1S/C19H19FN4OS/c20-
    12-4-1-3-11(7-12)16-8-14-
    17(26-16)15(18(21)25)10-2
    3-19(14)24-13-5-2-6-22-9-
    13/h1,3-4,7-8,10,13,22H,2
    ,5-6,9H2,(H2,21,25)(H,23,
    24)/t13-/m0/s1;
    YTDCGNUVVIXLSO-ZDUSSCGKSA-N    		 c1cc(cc(c1)F)c2cc3c(s2)c(cnc3N[C@H]4CCCN
    C4)C(=O)N; NC(=O)c1cnc(N[C@H]2CCCNC2)c3c
    c(sc13)c4cccc(F)c4; c1cc(cc(c1)F)c2cc3c(
    s2)c(cnc3NC4CCCNC4)C(=O)N; NC(=O)c1cnc(N
    [CH]2CCCNC2)c3cc(sc13)c4cccc(F)c4    		 2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
    17828
    D4R
    CHEMBL403893
    ZINC000053199482    		 3 C19 H21 N O3 InChI=1S/C19H21NO3/c1-20-
    9-8-19-12-5-7-15(22-3)18(
    19)23-17-14(21-2)6-4-11(1
    6(17)19)10-13(12)20/h4-7,
    13,18H,8-10H2,1-3H3/t13-,
    18+,19+/m1/s1;
    FQXXSQDCDRQNQE-VMDGZTHMSA-N    		 CN1CC[C@]23c4c5ccc(c4O[C@H]2C(=CC=C3[C@H
    ]1C5)OC)OC; COC1=CC=C2[CH]3Cc4ccc(OC)c5O
    [CH]1[C]2(CCN3C)c45; CN1CCC23c4c5ccc(c4O
    C2C(=CC=C3C1C5)OC)OC; COC1=CC=C2[C@H]3Cc
    4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45    		 (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;
    Thebaine
    17829
    D4S    		 8 C21 H16 Cl N O3 S2 InChI=1S/C21H16ClNO3S2/c2
    2-16-6-1-2-7-18(16)28-19-
    17(24)11-21(26-20(19)25,1
    4-8-9-27-12-14)13-4-3-5-1
    5(23)10-13/h1-10,12,24H,1
    1,23H2/t21-/m1/s1;
    UHNGEDKMVUGEAD-OAQYLSRUSA-N    		 c4ccc(SC=2C(OC(c1cccc(c1)N)(CC=2O)c3cscc
    3)=O)c(c4)Cl; c1ccc(c(c1)SC2=C(CC(OC2=O)
    (c3cccc(c3)N)c4ccsc4)O)Cl; Nc1cccc(c1)[C
    @]2(CC(=C(Sc3ccccc3Cl)C(=O)O2)O)c4cscc4;
    c1ccc(c(c1)SC2=C(C[C@@](OC2=O)(c3cccc(c
    3)N)c4ccsc4)O)Cl; Nc1cccc(c1)[C]2(CC(=C(
    Sc3ccccc3Cl)C(=O)O2)O)c4cscc4    		 (6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
    17830
    D4T
    CHEMBL485652
    DB02887    		 19 C10 H15 N2 O13 P3 InChI=1S/C10H15N2O13P3/c1
    -6-4-12(10(14)11-9(6)13)8
    -3-2-7(23-8)5-22-27(18,19
    )25-28(20,21)24-26(15,16)
    17/h2-4,7-8H,5H2,1H3,(H,1
    8,19)(H,20,21)(H,11,13,14
    )(H2,15,16,17)/t7-,8+/m0/
    s1;
    ODSQODTUNULBHF-JGVFFNPUSA-N    		 CC1=CN([C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@
    ](O)(=O)O[P](O)(O)=O)C=C2)C(=O)NC1=O; CC
    1=CN(C(=O)NC1=O)C2C=CC(O2)COP(=O)(O)OP(=
    O)(O)OP(=O)(O)O; CC1=CN(C(=O)NC1=O)[C@H]
    2C=C[C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)OP
    (=O)(O)O; CC1=CN([CH]2O[CH](CO[P](O)(=O)
    O[P](O)(=O)O[P](O)(O)=O)C=C2)C(=O)NC1=O    		 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE
    17831
    D4U    		 4 C16 H20 O4 InChI=1S/C16H20O4/c17-12-
    7-11-8-13(6-10-4-2-1-3-5-
    10)20-16(19)15(11)14(18)9
    -12/h7,9-10,13,17-18H,1-6
    ,8H2/t13-/m0/s1;
    DGZHGFFAXFRYBW-ZDUSSCGKSA-N    		 c1c(cc(c2c1CC(OC2=O)CC3CCCCC3)O)O; Oc1cc
    (O)c2C(=O)O[CH](CC3CCCCC3)Cc2c1; Oc1cc(O
    )c2C(=O)O[C@@H](CC3CCCCC3)Cc2c1; c1c(cc(
    c2c1C[C@@H](OC2=O)CC3CCCCC3)O)O    		 (3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
    17832
    D4V
    CHEMBL4548076
    ZINC000008580061    		 2 C6 H7 N O InChI=1S/C6H7NO/c1-5-3-2-
    4-7-6(5)8/h2-4H,1H3,(H,7,
    8);
    MVKDNXIKAWKCCS-UHFFFAOYSA-N    		 Cc1cccnc1O; c1nc(O)c(cc1)C 3-methylpyridin-2-ol;
    (R)-N-[2-[1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]-1-OXOETHYL]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER
    17833
    D4W    		 1 C15 H11 Cl N2 O2 InChI=1S/C15H11ClN2O2/c16
    -12-3-1-2-4-14(12)18-13(7
    -8-17-18)11-6-5-10(19)9-1
    5(11)20/h1-9,19-20H;
    NXZPXDLYOVGQMR-UHFFFAOYSA-N    		 Oc1ccc(c(O)c1)c2ccnn2c3ccccc3Cl; c1ccc(c
    (c1)n2c(ccn2)c3ccc(cc3O)O)Cl    		 4-[2-(2-chlorophenyl)pyrazol-3-yl]benzene-1,3-diol
    17834
    D4X    		 2 C17 H23 N O3 InChI=1S/C17H23NO3/c1-10-
    3-2-4-11(5-10)6-13-7-12-8
    -14(19)9-15(20)16(12)17(2
    1)18-13/h8-11,13,19-20H,2
    -7H2,1H3,(H,18,21)/t10-,1
    1-,13-/m0/s1;
    YKYWGEWGZHSEGR-GVXVVHGQSA-N    		 C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(cc(c3C(
    =O)N2)O)O; C[CH]1CCC[CH](C1)C[CH]2Cc3cc(
    O)cc(O)c3C(=O)N2; CC1CCCC(C1)CC2Cc3cc(cc
    (c3C(=O)N2)O)O; C[C@H]1CCC[C@@H](C1)C[C@
    H]2Cc3cc(O)cc(O)c3C(=O)N2    		 (3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-1-one
    17835
    D4Y
    ZINC000000111128    		 1 C8 H6 F N O2 InChI=1S/C8H6FNO2/c9-4-1-
    2-6-5(3-4)7(11)8(12)10-6/
    h1-3,7,11H,(H,10,12)/t7-/
    m0/s1;
    XYDTZHMQTYEJQN-ZETCQYMHSA-N    		 c1cc2c(cc1F)C(C(=O)N2)O; c1cc2c(cc1F)[C@
    @H](C(=O)N2)O; c12C(C(=O)Nc1ccc(c2)F)O;
    O[C@@H]1C(=O)Nc2ccc(F)cc12; O[CH]1C(=O)N
    c2ccc(F)cc12    		 (3S)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one
    17836
    D4Z
    CHEMBL4096683    		 1 C20 H22 N4 O InChI=1S/C20H22N4O/c21-20
    (25)15-8-9-17(23-14-7-4-1
    0-22-12-14)16-11-18(24-19
    (15)16)13-5-2-1-3-6-13/h1
    -3,5-6,8-9,11,14,22-24H,4
    ,7,10,12H2,(H2,21,25)/t14
    -/m0/s1;
    AQEDGKFVSWOMSY-AWEZNQCLSA-N    		 c1ccc(cc1)c2cc3c(ccc(c3[nH]2)C(=O)N)N[C@
    H]4CCCNC4; c1ccc(cc1)c2cc3c(ccc(c3[nH]2)
    C(=O)N)NC4CCCNC4; NC(=O)c1ccc(N[C@H]2CCC
    NC2)c3cc([nH]c13)c4ccccc4; NC(=O)c1ccc(N
    [CH]2CCCNC2)c3cc([nH]c13)c4ccccc4    		 2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide
    17837
    D50
    CHEMBL1614912
    ZINC000064744337    		 1 C23 H30 N2 O5 InChI=1S/C23H30N2O5/c1-15
    (2)12-20(23(28)29)25-22(2
    7)21(26)19(24)13-16-8-10-
    18(11-9-16)30-14-17-6-4-3
    -5-7-17/h3-11,15,19-21,26
    H,12-14,24H2,1-2H3,(H,25,
    27)(H,28,29)/t19-,20+,21+
    /m1/s1;
    UUNNUENETDBNPB-HKBOAZHASA-N    		 CC(C)C[CH](NC(=O)[CH](O)[CH](N)Cc1ccc(OC
    c2ccccc2)cc1)C(O)=O; CC(C)C[C@@H](C(=O)O
    )NC(=O)[C@H]([C@@H](Cc1ccc(cc1)OCc2ccccc
    2)N)O; CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](
    N)Cc1ccc(OCc2ccccc2)cc1)C(O)=O; O=C(O)C(
    NC(=O)C(O)C(N)Cc2ccc(OCc1ccccc1)cc2)CC(C
    )C; CC(C)CC(C(=O)O)NC(=O)C(C(Cc1ccc(cc1)
    OCc2ccccc2)N)O    		 N-{(2S,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybutanoyl}-L-leucine;
    Bestatin derivative 7d
    17838
    D51
    ZINC000263620981    		 1 C37 H48 N10 O15 P2 InChI=1S/C37H48N10O15P2/c
    1-17-9-21-22(10-18(17)2)4
    7-36(3,39)11-20(19-7-5-4-
    6-8-19)37(47)33(43-35(54)
    44-34(37)53)45(21)12-23(4
    8)27(50)24(49)13-59-63(55
    ,56)62-64(57,58)60-14-25-
    28(51)29(52)32(61-25)46-1
    6-42-26-30(38)40-15-41-31
    (26)46/h4-10,15-16,20,23-
    25,27-29,32-33,48-52H,11-
    14,39H2,1-3H3,(H,55,56)(H
    ,57,58)(H2,38,40,41)(H2,4
    3,44,53,54)/t20-,23-,24+,
    25+,27-,28+,29+,32+,33-,3
    6+,37-/m0/s1;
    RMTTXOYQSVKKLC-TYNASPPKSA-N    		 Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=
    O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)
    n4cnc5c(N)ncnc45)[CH]6NC(=O)NC(=O)[C]67[
    CH](C[C](C)(N)N7c2cc1C)c8ccccc8; Cc1cc2c
    (cc1C)N3C(CC(C34C(N2CC(C(C(COP(=O)(O)OP(
    =O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)
    O)O)NC(=O)NC4=O)c8ccccc8)(C)N; O=C4NC(=O
    )NC5N(c1cc(c(cc1N3C(N)(C)CC(c2ccccc2)C34
    5)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OC
    C8OC(n7cnc6c(ncnc67)N)C(O)C8O; Cc1cc2N(C
    [C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P]
    (O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n
    4cnc5c(N)ncnc45)[C@@H]6NC(=O)NC(=O)[C@]6
    7[C@@H](C[C@](C)(N)N7c2cc1C)c8ccccc8; Cc
    1cc2c(cc1C)N3[C@@](CC([C@@]34[C@H](N2C[C
    @@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC
    [C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncn
    c7N)O)O)O)O)O)NC(=O)NC4=O)c8ccccc8)(C)N    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,7aS)-1-amino-1,10,11-trimethyl-4,6-dioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
    17839
    D52
    ZINC000263620257    		 1 C42 H50 N10 O15 P2 InChI=1S/C42H50N10O15P2/c
    1-22-15-26-27(16-23(22)2)
    52(42(44,25-11-7-4-8-12-2
    5)14-13-24-9-5-3-6-10-24)
    32-38(48-41(59)49-39(32)5
    8)50(26)17-28(53)33(55)29
    (54)18-64-68(60,61)67-69(
    62,63)65-19-30-34(56)35(5
    7)40(66-30)51-21-47-31-36
    (43)45-20-46-37(31)51/h3-
    12,15-16,20-21,28-30,32-3
    5,40,53-57H,13-14,17-19,4
    4H2,1-2H3,(H,60,61)(H,62,
    63)(H2,43,45,46)(H,49,58,
    59)/t28-,29+,30+,32-,33-,
    34+,35+,40+,42-/m0/s1;
    AZOWZKANNHCUOJ-VIIZLGSKSA-N    		 Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=
    O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)
    n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[CH]6N(c
    2cc1C)[C](N)(CCc7ccccc7)c8ccccc8; O=C4NC
    (=O)N=C5N(c1cc(c(cc1N(C(c2ccccc2)(N)CCc3
    ccccc3)C45)C)C)CC(O)C(O)C(O)COP(=O)(O)OP
    (=O)(O)OCC8OC(n7cnc6c(ncnc67)N)C(O)C8O;
    Cc1cc2c(cc1C)N(C3C(=O)NC(=O)N=C3N2CC(C(C
    (COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c
    5ncnc6N)O)O)O)O)O)C(CCc7ccccc7)(c8ccccc8
    )N; Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[
    P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H]
    (O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC
    (=O)[C@H]6N(c2cc1C)[C@@](N)(CCc7ccccc7)c
    8ccccc8; Cc1cc2c(cc1C)N(C3C(=O)NC(=O)N=C
    3N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O
    )(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc
    6c5ncnc6N)O)O)O)O)O)[C@@](CCc7ccccc7)(c8
    ccccc8)N    		 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[5-[(1S)-1-azanyl-1,3-diphenyl-propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-4aH-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
    17840
    D53
    ZINC000039382629    		 1 C9 H13 N O3 S InChI=1S/C9H13NO3S/c11-14
    (12,13)7-6-10-8-9-4-2-1-3
    -5-9/h1-5,10H,6-8H2,(H,11
    ,12,13);
    DRWVGXPRVWLEPQ-UHFFFAOYSA-N    		 O[S](=O)(=O)CCNCc1ccccc1; c1ccc(cc1)CNCC
    S(=O)(=O)O; O=S(=O)(O)CCNCc1ccccc1    		 2-(benzylamino)ethanesulfonic acid
    17841
    D54    		 3 C6 H8 O6 InChI=1S/C6H8O6/c7-2-5(10
    )3(8)1-4(9)6(11)12/h2-3,5
    ,8,10H,1H2,(H,11,12)/t3-,
    5-/m0/s1;
    IMUGYKFHMJLTOU-UCORVYFPSA-N    		 C([C@@H]([C@H](C=O)O)O)C(=O)C(=O)O; O[CH
    ](CC(=O)C(O)=O)[CH](O)C=O; O[C@@H](CC(=O
    )C(O)=O)[C@@H](O)C=O; C(C(C(C=O)O)O)C(=O
    )C(=O)O; O=CC(O)C(O)CC(=O)C(=O)O    		 4-deoxy-L-threo-hex-5-ulosuronic acid;
    5-keto-4-deoxy-D-Galacturonate
    17842
    D55
    CHEMBL401365
    DB07625
    ZINC000016052611    		 1 C21 H28 N2 O4 InChI=1S/C21H28N2O4/c1-5-
    25-17-7-8-19(26-6-2)18(13
    -17)23-21(24)16-11-14(3)2
    0(15(4)12-16)27-10-9-22/h
    7-8,11-13H,5-6,9-10,22H2,
    1-4H3,(H,23,24);
    PHTPPZCTHZHCQD-UHFFFAOYSA-N    		 O=C(c1cc(c(OCCN)c(c1)C)C)Nc2cc(OCC)ccc2O
    CC; CCOc1ccc(OCC)c(NC(=O)c2cc(C)c(OCCN)c
    (C)c2)c1; CCOc1ccc(c(c1)NC(=O)c2cc(c(c(c
    2)C)OCCN)C)OCC    		 4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide
    17843
    D56
    CHEMBL253825
    DB07626
    ZINC000016052613    		 1 C24 H32 Cl N3 O3 InChI=1S/C24H32ClN3O3/c1-
    4-30-23-20(25)14-19(28-9-
    6-5-7-10-28)15-21(23)27-2
    4(29)18-12-16(2)22(17(3)1
    3-18)31-11-8-26/h12-15H,4
    -11,26H2,1-3H3,(H,27,29);
    CKBBGCJYKCLKHE-UHFFFAOYSA-N    		 CCOc1c(cc(cc1Cl)N2CCCCC2)NC(=O)c3cc(c(c(
    c3)C)OCCN)C; O=C(c1cc(c(OCCN)c(c1)C)C)Nc
    2cc(cc(Cl)c2OCC)N3CCCCC3; CCOc1c(Cl)cc(c
    c1NC(=O)c2cc(C)c(OCCN)c(C)c2)N3CCCCC3    		 4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide
    17844
    D57
    CHEMBL4098757    		 5 C22 H22 N2 O6 InChI=1S/C22H22N2O6/c1-29
    -21(27)19-15(20(22(28)30-
    2)17(26)12-16(19)25)8-9-1
    8-23-10-11-24(18)13-14-6-
    4-3-5-7-14/h3-7,10-12,25-
    26H,8-9,13H2,1-2H3;
    RQHNBYGWOOLLIS-UHFFFAOYSA-N    		 COC(=O)c1c(O)cc(O)c(C(=O)OC)c1CCc2nccn2C
    c3ccccc3; COC(=O)c1c(cc(c(c1CCc2nccn2Cc3
    ccccc3)C(=O)OC)O)O; COC(c1c(O)cc(O)c(C(=
    O)OC)c1CCc2nccn2Cc3ccccc3)=O    		 dimethyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dihydroxybenzene-1,3-dicarboxylate
    17845
    D58
    CHEMBL4059912    		 1 C20 H22 N4 O S InChI=1S/C20H22N4OS/c1-12
    -16(8-5-9-22-12)24-20-14-
    10-17(13-6-3-2-4-7-13)26-
    18(14)15(11-23-20)19(21)2
    5/h2-4,6-7,10-12,16,22H,5
    ,8-9H2,1H3,(H2,21,25)(H,2
    3,24)/t12-,16+/m1/s1;
    LMQOZGSVTQQPFU-WBMJQRKESA-N    		 CC1C(CCCN1)Nc2c3cc(sc3c(cn2)C(=O)N)c4ccc
    cc4; C[C@H]1NCCC[C@@H]1Nc2ncc(C(N)=O)c3s
    c(cc23)c4ccccc4; C[C@@H]1[C@H](CCCN1)Nc2
    c3cc(sc3c(cn2)C(=O)N)c4ccccc4; C[CH]1NCC
    C[CH]1Nc2ncc(C(N)=O)c3sc(cc23)c4ccccc4    		 4-[[(2~{R},3~{S})-2-methylpiperidin-3-yl]amino]-2-phenyl-thieno[3,2-c]pyridine-7-carboxamide
    17846
    D59
    CHEMBL217893
    ZINC000000304714    		 1 C14 H10 Cl2 N2 O3 InChI=1S/C14H10Cl2N2O3/c1
    -8-12(3-2-4-13(8)18(20)21
    )14(19)17-11-6-9(15)5-10(
    16)7-11/h2-7H,1H3,(H,17,1
    9);
    NKIJNFMSYDSAJK-UHFFFAOYSA-N    		 Cc1c(cccc1[N+]([O-])=O)C(=O)Nc2cc(Cl)cc(
    Cl)c2; Clc2cc(NC(=O)c1cccc([N+]([O-])=O)
    c1C)cc(Cl)c2; Cc1c(cccc1[N+](=O)[O-])C(=
    O)Nc2cc(cc(c2)Cl)Cl    		 N-(3,5-dichlorophenyl)-2-methyl-3-nitrobenzamide
    17847
    D5A    		 0 C5 H11 N2 O7 Rh2 InChI=1S/C3H3N2.C2H4O2.5H
    2O.2Rh/c1-2-5-3-4-1;1-2(3
    )4;;;;;;;/h1-3H;1H3,(H,3,
    4);5*1H2;;/q-1;;;;;;;+3;+
    4/p-6;
    BYUCGAKRVFARFM-UHFFFAOYSA-H    		 CC1=O[Rh]([Rh](O1)(n2ccnc2)(O)O)(O)(O)O;
    CC(=O)O[Rh](O)(O)n1ccnc1.O[Rh](O)O    		 trans-mi2-acetato-(O, O')-N-imidazyl-pentaaqua-dirhodium(II, II)
    17848
    D5B    		 0 C16 H18 N2 InChI=1S/C16H16N2/c17-9-1
    3-5-1-3-11-7-12-4-2-6-14(
    10-18)16(12)8-15(11)13/h1
    -8H,9-10,17-18H2/p+2;
    NTFMELQYTBAEQP-UHFFFAOYSA-P    		 c1cc2cc3cccc(c3cc2c(c1)C[NH3+])C[NH3+];
    [NH3+]Cc1cccc2cc3cccc(C[NH3+])c3cc12    		 [8-(azaniumylmethyl)anthracen-1-yl]methylazanium
    17849
    D5C
    ZINC000095920704    		 2 C24 H20 F6 N2 O InChI=1S/C24H20F6N2O/c25-
    20-13-22(27)21(26)12-17(2
    0)11-19(31)8-9-32-23(33)1
    5-6-4-14(5-7-15)16-2-1-3-
    18(10-16)24(28,29)30/h1-7
    ,10,12-13,19H,8-9,11,31H2
    ,(H,32,33)/t19-/m0/s1;
    UPWUIPKOGKXOGK-IBGZPJMESA-N    		 N[C@@H](CCNC(=O)c1ccc(cc1)c2cccc(c2)C(F)
    (F)F)Cc3cc(F)c(F)cc3F; c1cc(cc(c1)C(F)(F
    )F)c2ccc(cc2)C(=O)NCC[C@@H](Cc3cc(c(cc3F
    )F)F)N; N[CH](CCNC(=O)c1ccc(cc1)c2cccc(c
    2)C(F)(F)F)Cc3cc(F)c(F)cc3F; c1cc(cc(c1)
    C(F)(F)F)c2ccc(cc2)C(=O)NCCC(Cc3cc(c(cc3
    F)F)F)N; Fc1cc(c(F)cc1F)CC(N)CCNC(=O)c3c
    cc(c2cccc(c2)C(F)(F)F)cc3    		 N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-3'-(trifluoromethyl)biphenyl-4-carboxamide
    17850
    D5E
    CHEMBL606552    		 2 C12 H25 N3 O7 InChI=1S/C12H25N3O7/c13-3
    -1-4(14)11(10(20)7(3)17)2
    2-12-6(15)9(19)8(18)5(2-1
    6)21-12/h3-12,16-20H,1-2,
    13-15H2/t3-,4+,5-,6-,7+,8
    -,9-,10-,11-,12-/m1/s1;
    JGSMDVGTXBPWIM-HKEUSBCWSA-N    		 C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@
    @H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)
    N)O)O)N; N[CH]1C[CH](N)[CH](O[CH]2O[CH](
    CO)[CH](O)[CH](O)[CH]2N)[CH](O)[CH]1O; C
    1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)O)O)
    N; N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H]
    (CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@
    H]1O    		 paromamine
    17851
    D5F    		 4 C17 H20 O4 InChI=1S/C17H20O4/c1-10-3
    -2-4-11(5-10)6-14-8-12-7-
    13(18)9-15(19)16(12)17(20
    )21-14/h7-11,18-19H,2-6H2
    ,1H3/t10-,11-/m0/s1;
    JSPLICPLSKXJBM-QWRGUYRKSA-N    		 CC1CCCC(C1)CC2=Cc3cc(cc(c3C(=O)O2)O)O; C
    [C@H]1CCC[C@@H](C1)CC2=Cc3cc(cc(c3C(=O)O
    2)O)O; C[CH]1CCC[CH](C1)CC2=Cc3cc(O)cc(O
    )c3C(=O)O2; C[C@H]1CCC[C@@H](C1)CC2=Cc3c
    c(O)cc(O)c3C(=O)O2    		 3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)isochromen-1-one
    17852
    D5G
    DB07627
    ZINC000038475962    		 0 C17 H25 N3 O3 S InChI=1S/C17H25N3O3S/c1-1
    1(2)8-14(16(22)18-13-9-15
    (21)23-10-13)20-17(24)19-
    12-6-4-3-5-7-12/h3-7,11,1
    3-15,21H,8-10H2,1-2H3,(H,
    18,22)(H2,19,20,24)/t13-,
    14-,15-/m0/s1;
    DBPWWBMTZYJGGV-KKUMJFAQSA-N    		 CC(C)C[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@@H]
    2CO[C@H](O)C2; CC(C)CC(C(=O)NC1CC(OC1)O)
    NC(=S)Nc2ccccc2; CC(C)C[C@@H](C(=O)N[C@H
    ]1C[C@H](OC1)O)NC(=S)Nc2ccccc2; O=C(NC1C
    OC(O)C1)C(NC(=S)Nc2ccccc2)CC(C)C; CC(C)C
    [CH](NC(=S)Nc1ccccc1)C(=O)N[CH]2CO[CH](O
    )C2    		 (2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO-2-HYDROXY-3-FURANYL)PENTANAMIDE;
    SNJ-1715
    17853
    D5H
    CHEMBL197194
    DB15446
    ZINC000014960644    		 1 C20 H18 F N O4 InChI=1S/C20H18FNO4/c1-26
    -14-5-2-4-12(10-14)13-8-9
    -18(17(21)11-13)22-19(23)
    15-6-3-7-16(15)20(24)25/h
    2,4-5,8-11H,3,6-7H2,1H3,(
    H,22,23)(H,24,25);
    XPRDUGXOWVXZLL-UHFFFAOYSA-N    		 COc1cccc(c1)c2ccc(c(c2)F)NC(=O)C3=C(CCC3
    )C(=O)O; COc1cccc(c1)c2ccc(NC(=O)C3=C(CC
    C3)C(O)=O)c(F)c2    		 2-[[2-fluoranyl-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid;
    Vidofludimus, 2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
    17854
    D5I    		 1 C17 H21 N3 O2 InChI=1S/C17H21N3O2/c21-1
    5(14-1-3-18-4-2-14)19-20-
    16(22)17-8-11-5-12(9-17)7
    -13(6-11)10-17/h1-4,11-13
    H,5-10H2,(H,19,21)(H,20,2
    2)/t11-,12+,13-,17-;
    VXKCGGYPMLXZKG-FBBPANFNSA-N    		 c1cnccc1C(=O)NNC(=O)C23CC4CC(C2)CC(C4)C3
    ; O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c4ccnc
    c4; O=C(NNC(=O)C13CC2CC(C1)CC(C2)C3)c4cc
    ncc4    		 N'-(1-adamantylcarbonyl)pyridine-4-carbohydrazide
    17855
    D5M
    CHEMBL1206239
    ZINC000001713574    		 72 C10 H14 N5 O6 P InChI=1S/C10H14N5O6P/c11-
    9-8-10(13-3-12-9)15(4-14-
    8)7-1-5(16)6(21-7)2-20-22
    (17,18)19/h3-7,16H,1-2H2,
    (H2,11,12,13)(H2,17,18,19
    )/t5-,6+,7+/m0/s1;
    KHWCHTKSEGGWEX-RRKCRQDMSA-N    		 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](
    O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O3)
    COP(=O)(O)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]
    3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N; Nc1nc
    nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O
    )(O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c(ncnc1
    2)N)CC3O    		 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE
    17856
    D5N    		 1 C22 H29 F2 N3 O4 InChI=1S/C22H29F2N3O4/c23
    -22(24)31-20-6-5-16(13-21
    (20)30-18-3-1-2-4-18)19-7
    -8-25-27(19)15-17(28)14-2
    6-9-11-29-12-10-26/h5-8,1
    3,17-18,22,28H,1-4,9-12,1
    4-15H2/t17-/m0/s1;
    KGOMDHWIUMATAD-KRWDZBQOSA-N    		 c1cc(c(cc1c2ccnn2CC(CN3CCOCC3)O)OC4CCCC4
    )OC(F)F; c1cc(c(cc1c2ccnn2C[C@H](CN3CCOC
    C3)O)OC4CCCC4)OC(F)F; O[CH](CN1CCOCC1)Cn
    2nccc2c3ccc(OC(F)F)c(OC4CCCC4)c3; O[C@@H
    ](CN1CCOCC1)Cn2nccc2c3ccc(OC(F)F)c(OC4CC
    CC4)c3    		 (2~{S})-1-[5-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
    17857
    D5O    		 4 C16 H18 O4 InChI=1S/C16H18O4/c17-12-
    7-11-8-13(6-10-4-2-1-3-5-
    10)20-16(19)15(11)14(18)9
    -12/h7-10,17-18H,1-6H2;
    ZYQPLLMXINVPHW-UHFFFAOYSA-N    		 Oc1cc(O)c2C(=O)OC(=Cc2c1)CC3CCCCC3; c1c(
    cc(c2c1C=C(OC2=O)CC3CCCCC3)O)O    		 3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one
    17858
    D5P
    CHEMBL5194202    		 2 C21 H24 N8 S InChI=1S/C21H24N8S/c22-9-
    12-30-21-25-18-17(15-3-1-
    4-15)27-28-19(18)20(26-21
    )23-13-14-5-7-16(8-6-14)2
    9-11-2-10-24-29/h2,5-8,10
    -11,15H,1,3-4,9,12-13,22H
    2,(H,27,28)(H,23,25,26);
    MJACTWDJXKRKAV-UHFFFAOYSA-N    		 c1cnn(c1)c2ccc(cc2)CNc3c4c(c(n[nH]4)C5CC
    C5)nc(n3)SCCN; NCCSc1nc(NCc2ccc(cc2)n3cc
    cn3)c4[nH]nc(C5CCC5)c4n1    		 5-(2-amino-1-ethyl)thio-3-cyclobutyl-7-[4-(pyrazol-1-yl)benzyl]amino-1(2)H-pyrazolo[4,3-d]pyrimidine;
    5-(2-azanylethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidin-7-amine
    17859
    D5Q    		 6 C29 H26 F N5 O3 S InChI=1S/C29H26FN5O3S/c1-
    35-16-19(22-15-21(37-2)9-
    10-24(22)38-3)13-23(35)28
    (36)32-25-14-18(11-12-31-
    25)27-26(33-29(34-27)39-4
    )17-5-7-20(30)8-6-17/h5-1
    6H,1-4H3,(H,33,34)(H,31,3
    2,36);
    SQTWIUXTIUIKOJ-UHFFFAOYSA-N    		 COc1ccc(OC)c(c1)c2cn(C)c(c2)C(=O)Nc3cc(c
    cn3)c4[nH]c(SC)nc4c5ccc(F)cc5; Cn1cc(cc1
    C(=O)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc
    4)F)c5cc(ccc5OC)OC    		 4-(2,5-Dimethoxyphenyl)-N-(4-(5-(4-fluorphenyl)-2-(methylthio)-1H-imidazol-4-yl)-pyridin-2-yl)-1-methyl-1H-pyrrole-2-carboxamide
    17860
    D5R    		 1 C14 H22 O5 InChI=1S/C14H22O5/c1-13(2
    ,3)19-11(16)9-8-14(4,12(1
    7)18-5)7-6-10(9)15/h9H,6-
    8H2,1-5H3/t9-,14+/m1/s1;
    KLZBEQAKBDGOQP-OTYXRUKQSA-N    		 CC1(CCC(=O)C(C1)C(=O)OC(C)(C)C)C(=O)OC;
    C[C@@]1(CCC(=O)[C@@H](C1)C(=O)OC(C)(C)C)
    C(=O)OC; COC(=O)[C]1(C)CCC(=O)[CH](C1)C(
    =O)OC(C)(C)C; COC(=O)[C@@]1(C)CCC(=O)[C@
    @H](C1)C(=O)OC(C)(C)C    		 ~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
    17861
    D5S
    CHEMBL115145
    ZINC000003589671    		 4 C15 H12 O6 InChI=1S/C15H12O6/c16-12-
    3-1-8(6-10(12)14(18)19)5-
    9-2-4-13(17)11(7-9)15(20)
    21/h1-4,6-7,16-17H,5H2,(H
    ,18,19)(H,20,21);
    JWQFKVGACKJIAV-UHFFFAOYSA-N    		 c1cc(c(cc1Cc2ccc(c(c2)C(=O)O)O)C(=O)O)O;
    OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O    		 5-[(3-carboxy-4-oxidanyl-phenyl)methyl]-2-oxidanyl-benzoic acid;
    5,5'-Methylenedisalicylic acid
    17862
    D5T
    CHEMBL4441748    		 6 C30 H38 N4 O6 InChI=1S/C30H38N4O6/c1-30
    (2)16-25(35)33(26(36)17-3
    0)18-27(37)32-13-11-20(12
    -14-32)34-29(38)22-8-6-5-
    7-21(22)28(31-34)19-9-10-
    23(39-3)24(15-19)40-4/h5-
    6,9-10,15,20-22H,7-8,11-1
    4,16-18H2,1-4H3/t21-,22+/
    m0/s1;
    DZMHUZHTZIODAZ-FCHUYYIVSA-N    		 COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(
    =O)CC(C)(C)CC4=O)C(=O)[CH]5CC=CC[CH]25;
    CC1(CC(=O)N(C(=O)C1)CC(=O)N2CCC(CC2)N3C(
    =O)C4CC=CCC4C(=N3)c5ccc(c(c5)OC)OC)C; CC
    1(CC(=O)N(C(=O)C1)CC(=O)N2CCC(CC2)N3C(=O
    )[C@@H]4CC=CC[C@@H]4C(=N3)c5ccc(c(c5)OC)
    OC)C; COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O
    )CN4C(=O)CC(C)(C)CC4=O)C(=O)[C@@H]5CC=CC
    [C@H]25    		 1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperi din-1-yl]-2-oxidanylidene-ethyl]-4,4-dimethyl-piperidine-2,6-dione;
    NPD-226
    17863
    D5U    		 1 C17 H16 O4 InChI=1S/C17H16O4/c1-21-1
    6-9-5-4-8-14(16)15(18)11-
    10-12-6-2-3-7-13(12)17(19
    )20/h2-9H,10-11H2,1H3,(H,
    19,20);
    BGYZYPMQNIMFRN-UHFFFAOYSA-N    		 COc1ccccc1C(=O)CCc2ccccc2C(=O)O; COc1ccc
    cc1C(=O)CCc2ccccc2C(O)=O    		 2-[3-(2-methoxyphenyl)-3-oxidanylidene-propyl]benzoic acid
    17864
    D5V
    ZINC000012483342    		 1 C12 H15 N O3 S InChI=1S/C12H15NO3S/c13-9
    -8-6-15-12(16-8)11(10(9)1
    4)17-7-4-2-1-3-5-7/h1-5,8
    -12,14H,6,13H2/t8-,9-,10+
    ,11-,12-/m1/s1;
    OFCUYBHPAYPQJR-RMPHRYRLSA-N    		 c1ccc(cc1)SC2C(C(C3COC2O3)N)O; c1ccc(cc1
    )S[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3)
    N)O; N[CH]1[CH]2CO[CH](O2)[CH](Sc3ccccc3
    )[CH]1O; c1ccccc1SC2C(C(N)C3OC2OC3)O; N[
    C@@H]1[C@H]2CO[C@H](O2)[C@H](Sc3ccccc3)[
    C@H]1O    		 (1S,2S,3S,4R,5R)-2-amino-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
    17865
    D5W    		 1 C22 H28 Cl2 N6 O2 InChI=1S/C22H28Cl2N6O2/c1
    -5-13(2)19(21(31)27-12-17
    -6-7-26-18(11-25)28-17)29
    -22(32)20(30(3)4)14-8-15(
    23)10-16(24)9-14/h6-11,13
    ,19-20,25H,5,12H2,1-4H3,(
    H,27,31)(H,29,32)/b25-11-
    /t13-,19-,20-/m0/s1;
    XBUAFLLXSYLZPV-BFFNQEOMSA-N    		 [H]/N=C\c1nccc(n1)CNC(=O)[C@H]([C@@H](C)
    CC)NC(=O)[C@H](c2cc(cc(c2)Cl)Cl)N(C)C; C
    C[CH](C)[CH](NC(=O)[CH](N(C)C)c1cc(Cl)cc
    (Cl)c1)C(=O)NCc2ccnc(C=N)n2; CCC(C)C(C(=
    O)NCc1ccnc(n1)C=N)NC(=O)C(c2cc(cc(c2)Cl)
    Cl)N(C)C; CC[C@H](C)[C@H](NC(=O)[C@@H](N
    (C)C)c1cc(Cl)cc(Cl)c1)C(=O)NCc2ccnc(C=N)
    n2    		 (2~{S},3~{S})-2-[[(2~{S})-2-[3,5-bis(chloranyl)phenyl]-2-(dimethylamino)ethanoyl]amino]-~{N}-[[2-(iminomethyl)pyrimidin-4-yl]methyl]-3-methyl-pentanamide
    17866
    D5X
    ZINC000098208782    		 2 C5 H11 O8 P InChI=1S/C5H11O8P/c1-3(6)
    5(8,9)4(7)2-13-14(10,11)1
    2/h4,7-9H,2H2,1H3,(H2,10,
    11,12)/t4-/m0/s1;
    FWCIRYJUXQBEHG-BYPYZUCNSA-N    		 CC(=O)C(O)(O)[CH](O)CO[P](O)(O)=O; CC(=O
    )C(O)(O)[C@@H](O)CO[P](O)(O)=O; CC(=O)C(
    [C@H](COP(=O)(O)O)O)(O)O; O=P(OCC(O)C(O)
    (O)C(=O)C)(O)O; CC(=O)C(C(COP(=O)(O)O)O)
    (O)O    		 (2S)-2,3,3-trihydroxy-4-oxopentyl dihydrogen phosphate
    17867
    D5Y    		 1 C8 H10 Br N3 O4 InChI=1S/C8H10BrN3O4/c1-1
    6-7(14)5(10)3-12-2-4(9)6(
    13)11-8(12)15/h2,5H,3,10H
    2,1H3,(H,11,13,15)/t5-/m0
    /s1;
    SWCNOWRHWSFLMA-YFKPBYRVSA-N    		 COC(=O)C(CN1C=C(C(=O)NC1=O)Br)N; COC(=O)
    [C@@H](N)CN1C=C(Br)C(=O)NC1=O; COC(=O)[C
    H](N)CN1C=C(Br)C(=O)NC1=O; COC(=O)[C@H](
    CN1C=C(C(=O)NC1=O)Br)N; O=C1NC(C(=CN1CC(
    N)C(=O)OC)Br)=O    		 methyl 3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alaninate
    17868
    D5Z
    CHEMBL4524402    		 5 C29 H32 N6 O3 InChI=1S/C29H32N6O3/c1-37
    -24-12-11-18(17-25(24)38-
    2)26-20-7-3-4-8-21(20)28(
    36)35(33-26)19-13-15-34(1
    6-14-19)27-22-9-5-6-10-23
    (22)31-29(30)32-27/h3-6,9
    -12,17,19-21H,7-8,13-16H2
    ,1-2H3,(H2,30,31,32)/t20-
    ,21+/m0/s1;
    SEVYDVWEYJOUSZ-LEWJYISDSA-N    		 COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5
    ccccc45)C(=O)[C@@H]6CC=CC[C@H]26; COc1cc
    c(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5ccccc4
    5)C(=O)[CH]6CC=CC[CH]26; COc1ccc(cc1OC)C
    2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)c5c6ccccc
    6nc(n5)N; COc1ccc(cc1OC)C2=NN(C(=O)[C@H]
    3[C@@H]2CC=CC3)C4CCN(CC4)c5c6ccccc6nc(n5
    )N    		 (4aS,8aR)-2-[1-(2-aminoquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one
    17869
    D60    		 6 C23 H18 F2 N4 O3 InChI=1S/C23H18F2N4O3/c1-
    29-12-17(11-28-29)13-2-4-
    18(23(31)32)14(6-13)3-5-2
    1(30)22-19(24)7-15(8-20(2
    2)25)16-9-26-27-10-16/h2,
    4,6-12H,3,5H2,1H3,(H,26,2
    7)(H,31,32);
    NNCTWMTXMLKLDE-UHFFFAOYSA-N    		 Cn1cc(cn1)c2ccc(C(O)=O)c(CCC(=O)c3c(F)cc
    (cc3F)c4c[nH]nc4)c2; Cn1cc(cn1)c2ccc(c(c
    2)CCC(=O)c3c(cc(cc3F)c4c[nH]nc4)F)C(=O)O    		 2-[3-[2,6-bis(fluoranyl)-4-(1~{H}-pyrazol-4-yl)phenyl]-3-oxidanylidene-propyl]-4-(1-methylpyrazol-4-yl)benzoic acid
    17870
    D61
    ZINC000004393748    		 1 C36 H41 N O7 InChI=1S/C36H41NO7/c38-32
    (39)25-44-34(36(41)42)33(
    43-22-10-2-4-12-27-18-20-
    29-14-6-8-16-31(29)24-27)
    35(40)37-21-9-1-3-11-26-1
    7-19-28-13-5-7-15-30(28)2
    3-26/h5-8,13-20,23-24,33-
    34H,1-4,9-12,21-22,25H2,(
    H,37,40)(H,38,39)(H,41,42
    )/t33-,34-/m1/s1;
    MMKNOJATXTZICP-KKLWWLSJSA-N    		 c1ccc2cc(ccc2c1)CCCCCNC(=O)[C@@H]([C@H](
    C(=O)O)OCC(=O)O)OCCCCCc3ccc4ccccc4c3; OC
    (=O)CO[C@H]([C@@H](OCCCCCc1ccc2ccccc2c1)
    C(=O)NCCCCCc3ccc4ccccc4c3)C(O)=O; c1ccc2
    cc(ccc2c1)CCCCCNC(=O)C(C(C(=O)O)OCC(=O)O
    )OCCCCCc3ccc4ccccc4c3; OC(=O)CO[CH]([CH]
    (OCCCCCc1ccc2ccccc2c1)C(=O)NCCCCCc3ccc4c
    cccc4c3)C(O)=O; O=C(O)C(OCC(=O)O)C(OCCCC
    Cc2ccc1c(cccc1)c2)C(=O)NCCCCCc4cc3ccccc3
    cc4    		 (2R,3R)-2-(carboxymethoxy)-4-{[5-(naphthalen-2-yl)pentyl]amino}-3-{[5-(naphthalen-2-yl)pentyl]oxy}-4-oxobutanoic acid
    17871
    D62
    CHEMBL4460623    		 6 C27 H30 N6 O3 S InChI=1S/C27H30N6O3S/c1-3
    5-21-8-7-16(15-22(21)36-2
    )23-18-5-3-4-6-19(18)26(3
    4)33(31-23)17-9-12-32(13-
    10-17)24-20-11-14-37-25(2
    0)30-27(28)29-24/h3-4,7-8
    ,11,14-15,17-19H,5-6,9-10
    ,12-13H2,1-2H3,(H2,28,29,
    30)/t18-,19+/m0/s1;
    VRSCGUCAJHMOSB-RBUKOAKNSA-N    		 COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5
    sccc45)C(=O)[CH]6CC=CC[CH]26; COc1ccc(cc
    1OC)C2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)c5c6
    ccsc6nc(n5)N; COc1ccc(cc1OC)C2=NN(C(=O)[
    C@H]3[C@@H]2CC=CC3)C4CCN(CC4)c5c6ccsc6nc
    (n5)N; COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4n
    c(N)nc5sccc45)C(=O)[C@@H]6CC=CC[C@H]26    		 (4aS,8aR)-2-(1-{2-aminothieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4-(3,4- dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one
    17872
    D63
    ZINC000095920500    		 0 C21 H17 N5 O InChI=1S/C21H17N5O/c22-19
    (23)16-9-10-17-18(11-16)2
    6-21(25-17)15-7-3-13(4-8-
    15)12-1-5-14(6-2-12)20(24
    )27/h1-11H,(H3,22,23)(H2,
    24,27)(H,25,26);
    LDAVGTBIUFWUTM-UHFFFAOYSA-N    		 NC(=N)c1ccc2[nH]c(nc2c1)c3ccc(cc3)c4ccc(
    cc4)C(N)=O; O=C(N)c1ccc(cc1)c4ccc(c3nc2c
    c(ccc2n3)C(=[N@H])N)cc4; [H]/N=C(\c1ccc2
    c(c1)nc([nH]2)c3ccc(cc3)c4ccc(cc4)C(=O)N
    )/N; c1cc(ccc1c2ccc(cc2)C(=O)N)c3[nH]c4c
    cc(cc4n3)C(=N)N    		 4'-(5-carbamimidoyl-1H-benzimidazol-2-yl)biphenyl-4-carboxamide
    17873
    D64
    ZINC000058632672    		 4 C15 H14 N4 InChI=1S/C15H14N4/c1-9-2-
    4-10(5-3-9)11-6-7-13-12(8
    -11)14(16)19-15(17)18-13/
    h2-8H,1H3,(H4,16,17,18,19
    );
    NTHVHSAKVYNNGQ-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2ccc3nc(N)nc(N)c3c2; Cc1ccc(
    cc1)c2ccc3c(c2)c(nc(n3)N)N; n3c1c(cc(cc1
    )c2ccc(cc2)C)c(nc3N)N    		 6-(4-methylphenyl)quinazoline-2,4-diamine
    17874
    D65
    CHEMBL1956285
    DB12397
    ZINC000073311109    		 3 C14 H12 F7 N5 S InChI=1S/C14H12F7N5S/c1-8
    -7-11(26-13(22-8)24-12(25
    -26)14(2,15)16)23-9-3-5-1
    0(6-4-9)27(17,18,19,20)21
    /h3-7,23H,1-2H3;
    OIZSVTOIBNSVOS-UHFFFAOYSA-N    		 Cc1cc(Nc2ccc(cc2)[S](F)(F)(F)(F)F)n3nc(n
    c3n1)C(C)(F)F; FS(F)(F)(F)(F)c1ccc(cc1)N
    c2cc(nc3nc(nn23)C(F)(F)C)C; Cc1cc(n2c(n1
    )nc(n2)C(C)(F)F)Nc3ccc(cc3)S(F)(F)(F)(F)
    F    		 2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine;
    DSM265
    17875
    D66
    CHEMBL1614913
    ZINC000039346749    		 1 C17 H26 N2 O5 InChI=1S/C17H26N2O5/c1-10
    (2)8-14(17(22)23)19-16(21
    )15(20)13(18)9-11-4-6-12(
    24-3)7-5-11/h4-7,10,13-15
    ,20H,8-9,18H2,1-3H3,(H,19
    ,21)(H,22,23)/t13-,14+,15
    +/m1/s1;
    CIXFVWODUHVKQG-ILXRZTDVSA-N    		 COc1ccc(C[CH](N)[CH](O)C(=O)N[CH](CC(C)C
    )C(O)=O)cc1; CC(C)C[C@@H](C(=O)O)NC(=O)[
    C@H]([C@@H](Cc1ccc(cc1)OC)N)O; COc1ccc(C
    [C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(O
    )=O)cc1; O=C(O)C(NC(=O)C(O)C(N)Cc1ccc(OC
    )cc1)CC(C)C; CC(C)CC(C(=O)O)NC(=O)C(C(Cc
    1ccc(cc1)OC)N)O    		 N-[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]-L-leucine;
    Bestatin-derivative 7c
    17876
    D67
    CHEMBL1738786
    ZINC000066165954    		 1 C15 H12 F5 N5 InChI=1S/C15H12F5N5/c1-8-
    7-11(22-10-5-3-9(4-6-10)1
    5(18,19)20)25-13(21-8)23-
    12(24-25)14(2,16)17/h3-7,
    22H,1-2H3;
    CUCVTDOXQYMYKL-UHFFFAOYSA-N    		 Cc1cc(Nc2ccc(cc2)C(F)(F)F)n3nc(nc3n1)C(C
    )(F)F; FC(F)(F)c1ccc(cc1)Nc2cc(nc3nc(nn2
    3)C(F)(F)C)C; Cc1cc(n2c(n1)nc(n2)C(C)(F)
    F)Nc3ccc(cc3)C(F)(F)F    		 2-(1,1-difluoroethyl)-5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
    17877
    D68
    CHEMBL4530777    		 5 C30 H34 F4 N4 O6 InChI=1S/C30H34F4N4O6/c1-
    30(2)14-23(39)37(24(40)15
    -30)16-25(41)36-11-9-18(1
    0-12-36)38-27(42)20-6-4-3
    -5-19(20)26(35-38)17-7-8-
    21(43-28(31)32)22(13-17)4
    4-29(33)34/h3-4,7-8,13,18
    -20,28-29H,5-6,9-12,14-16
    H2,1-2H3/t19-,20+/m0/s1;
    WVAQTVIALKSAMT-VQTJNVASSA-N    		 CC1(CC(=O)N(C(=O)C1)CC(=O)N2CCC(CC2)N3C(
    =O)C4CC=CCC4C(=N3)c5ccc(c(c5)OC(F)F)OC(F
    )F)C; CC1(C)CC(=O)N(CC(=O)N2CCC(CC2)N3N=
    C([CH]4CC=CC[CH]4C3=O)c5ccc(OC(F)F)c(OC(
    F)F)c5)C(=O)C1; CC1(CC(=O)N(C(=O)C1)CC(=
    O)N2CCC(CC2)N3C(=O)[C@@H]4CC=CC[C@@H]4C(
    =N3)c5ccc(c(c5)OC(F)F)OC(F)F)C; CC1(C)CC
    (=O)N(CC(=O)N2CCC(CC2)N3N=C([C@H]4CC=CC[
    C@H]4C3=O)c5ccc(OC(F)F)c(OC(F)F)c5)C(=O)
    C1    		 1-(2-{4-[(4aS,8aR)-4-[3,4-bis(difluoromethoxy)phenyl]-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)-4,4-dimethylpiperidine-2,6-dione
    17878
    D69    		 1 C43 H52 N10 O15 P2 InChI=1S/C43H52N10O15P2/c
    1-22-13-28-29(14-23(22)2)
    52(40-43(51-28,41(59)50-4
    2(60)49-40)27(25-11-7-4-8
    -12-25)16-26(44)15-24-9-5
    -3-6-10-24)17-30(54)34(56
    )31(55)18-65-69(61,62)68-
    70(63,64)66-19-32-35(57)3
    6(58)39(67-32)53-21-48-33
    -37(45)46-20-47-38(33)53/
    h3-14,20-21,27,30-32,34-3
    6,39-40,44,51,54-58H,15-1
    9H2,1-2H3,(H,61,62)(H,63,
    64)(H2,45,46,47)(H2,49,50
    ,59,60)/b44-26+/t27-,30-,
    31+,32+,34-,35+,36+,39+,4
    0-,43-/m0/s1;
    JMWCGSVEJNOEAG-BEOGYRSYSA-N    		 [H]/N=C(\Cc1ccccc1)/C[C@@H](c2ccccc2)[C@
    ]34[C@@H](NC(=O)NC3=O)N(c5cc(c(cc5N4)C)C
    )C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(
    O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c
    7ncnc8N)O)O)O)O)O; Cc1cc2N[C]3([CH](CC(=
    N)Cc4ccccc4)c5ccccc5)[CH](NC(=O)NC3=O)N(
    C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O
    )(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7cnc8c(
    N)ncnc78)c2cc1C; Cc1cc2c(cc1C)N(C3C(N2)(
    C(=O)NC(=O)N3)C(CC(=N)Cc4ccccc4)c5ccccc5
    )CC(C(C(COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6)
    n7cnc8c7ncnc8N)O)O)O)O)O; O=C2NC(=O)NC5N
    (c1cc(c(cc1NC25C(c3ccccc3)CC(=[N@H])Cc4c
    cccc4)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(
    O)OCC8OC(n7cnc6c(ncnc67)N)C(O)C8O; Cc1cc
    2N[C@@]3([C@@H](CC(=N)Cc4ccccc4)c5ccccc5
    )[C@@H](NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[
    C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[
    C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)c
    2cc1C    		 [[(2R,3S,4S)-5-[(4aS,10aS)-4a-[(1S)-3-azanylidene-1,4-diphenyl-butyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-5,10a-dihydro-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    17879
    D6A    		 1 C13 H12 F3 N3 O2 InChI=1S/C13H12F3N3O2/c14
    -13(15,16)8-3-1-7(2-4-8)1
    1-18-12(21-19-11)10-5-9(2
    0)6-17-10/h1-4,9-10,17,20
    H,5-6H2/t9-,10-/m1/s1;
    BFYYUFJLDXZELT-NXEZZACHSA-N    		 c1cc(ccc1c2nc(on2)C3CC(CN3)O)C(F)(F)F; c
    1cc(ccc1c2nc(on2)[C@H]3C[C@H](CN3)O)C(F)
    (F)F; c1cc(C(F)(F)F)ccc1c2noc(n2)C3CC(O)
    CN3; O[CH]1CN[CH](C1)c2onc(n2)c3ccc(cc3)
    C(F)(F)F; O[C@H]1CN[C@H](C1)c2onc(n2)c3c
    cc(cc3)C(F)(F)F    		 (3R,5R)-5-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-3-ol
    17880
    D6B    		 1 C14 H17 N3 O4 S2 InChI=1S/C14H17N3O4S2/c1-
    10-9-22-14(16-10)17(8-7-1
    3(18)21-2)11-3-5-12(6-4-1
    1)23(15,19)20/h3-6,9H,7-8
    H2,1-2H3,(H2,15,19,20);
    OOQUAFFUOXOIDD-UHFFFAOYSA-N    		 Cc1csc(n1)N(CCC(=O)OC)c2ccc(cc2)S(=O)(=O
    )N; COC(=O)CCN(c1scc(C)n1)c2ccc(cc2)[S](
    N)(=O)=O    		 methyl 3-[(4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoate
    17881
    D6C
    ZINC000000621892    		 2 C22 H26 N2 O4 S InChI=1S/C22H26N2O4S/c1-1
    5(25)28-20-21(16-9-11-17(
    27-4)12-10-16)29-19-8-6-5
    -7-18(19)24(22(20)26)14-1
    3-23(2)3/h5-12,20-21H,13-
    14H2,1-4H3/t20-,21-/m0/s1;
    HSUGRBWQSSZJOP-SFTDATJTSA-N    		 COc1ccc(cc1)[CH]2Sc3ccccc3N(CCN(C)C)C(=O
    )[CH]2OC(C)=O; CC(=O)O[C@H]1[C@@H](Sc2cc
    ccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC; CC(=O)O
    C1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
    ; COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)
    C(=O)[C@H]2OC(C)=O    		 [(2~{S},3~{R})-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate
    17882
    D6D
    ZINC000067870515    		 1 C11 H20 N2 O4 InChI=1S/C11H20N2O4/c12-8
    -7-5-16-11(17-7)9(10(8)15
    )13-3-1-2-6(13)4-14/h6-11
    ,14-15H,1-5,12H2/t6-,7+,8
    +,9+,10-,11+/m0/s1;
    NMTUCAAUKBQRDV-ZESFFYIMSA-N    		 N[CH]1[CH](O)[CH]([CH]2OC[CH]1O2)N3CCC[C
    H]3CO; C1C[C@H](N(C1)[C@@H]2[C@H]([C@@H]
    ([C@H]3CO[C@@H]2O3)N)O)CO; N[C@H]1[C@H](
    O)[C@H]([C@@H]2OC[C@H]1O2)N3CCC[C@H]3CO;
    C1CC(N(C1)C2C(C(C3COC2O3)N)O)CO; OCC3CC
    CN3C1C2OCC(C(C1O)N)O2    		 (1S,2S,3S,4R,5R)-2-amino-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
    17883
    D6E
    CHEMBL596351
    ZINC000003962955    		 1 C12 H20 N2 O7 InChI=1S/C12H20N2O7/c1-6(
    2)5-8(11(19)20)14-12(21)1
    3-7(10(17)18)3-4-9(15)16/
    h6-8H,3-5H2,1-2H3,(H,15,1
    6)(H,17,18)(H,19,20)(H2,1
    3,14,21)/t7-,8-/m0/s1;
    BSGWCSGMXAVYRT-YUMQZZPRSA-N    		 CC(C)CC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O;
    CC(C)C[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=
    O)O)C(=O)O; CC(C)C[CH](NC(=O)N[CH](CCC(O
    )=O)C(O)=O)C(O)=O; CC(C)C[C@H](NC(=O)N[C
    @@H](CCC(O)=O)C(O)=O)C(O)=O    		 (2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoylamino]pentanedioic acid
    17884
    D6F    		 0 C39 H39 N4 InChI=1S/C39H39N4/c1-4-40
    -25-19-34(20-26-40)31-7-1
    3-37(14-8-31)43(38-15-9-3
    2(10-16-38)35-21-27-41(5-
    2)28-22-35)39-17-11-33(12
    -18-39)36-23-29-42(6-3)30
    -24-36/h7-30H,4-6H2,1-3H3
    /q+3;
    GYPMVNLFLRHFFL-UHFFFAOYSA-N    		 CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4c
    c[n+](cc4)CC)c5ccc(cc5)c6cc[n+](cc6)CC;
    CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4c
    c[n+](CC)cc4)c5ccc(cc5)c6cc[n+](CC)cc6    		 4,4',4''-(nitrilotris(benzene-4,1-diyl))tris(1-ethylpyridin-1-ium) iodide;
    4-(1-ethylpyridin-1-ium-4-yl)-N,N-bis[4-(1-ethylpyridin-1-ium-4-yl)phenyl]aniline
    17885
    D6G
    ZINC000004097095    		 1 C6 H13 O8 P InChI=1S/C6H13O8P/c7-3-1-
    5(8)14-4(6(3)9)2-13-15(10
    ,11)12/h3-9H,1-2H2,(H2,10
    ,11,12)/t3-,4-,5+,6+/m1/s
    1;
    UQJFZAAGZAYVKZ-ZXXMMSQZSA-N    		 C1[C@H]([C@@H]([C@H](O[C@@H]1O)COP(=O)(O
    )O)O)O; O[CH]1C[CH](O)[CH](O)[CH](CO[P](
    O)(O)=O)O1; O=P(O)(O)OCC1OC(O)CC(O)C1O;
    C1C(C(C(OC1O)COP(=O)(O)O)O)O; O[C@@H]1C[
    C@@H](O)[C@H](O)[C@@H](CO[P](O)(O)=O)O1    		 2-deoxy-6-O-phosphono-alpha-D-glucopyranose;
    2-deoxy-6-O-phosphono-alpha-D-arabino-hexopyranose;
    2-deoxy-alpha-D-glucopyranose 6-phosphate;
    2-deoxy-6-O-phosphono-alpha-D-glucose;
    2-deoxy-6-O-phosphono-D-glucose;
    2-deoxy-6-O-phosphono-glucose
    17886
    D6I
    CHEMBL3983798
    ZINC000098208783    		 1 C21 H23 N7 O InChI=1S/C21H23N7O/c1-27(
    2)10-5-11-29-16-8-9-19(22
    -13-16)26-20-12-21(24-14-
    23-20)28-15-25-17-6-3-4-7
    -18(17)28/h3-4,6-9,12-15H
    ,5,10-11H2,1-2H3,(H,22,23
    ,24,26);
    VKUXBRRQHBTQPW-UHFFFAOYSA-N    		 CN(C)CCCOc1ccc(nc1)Nc2cc(ncn2)n3cnc4c3cc
    cc4; n2c1ccccc1n(c2)c4ncnc(Nc3ncc(OCCCN(
    C)C)cc3)c4; CN(C)CCCOc1ccc(Nc2cc(ncn2)n3
    cnc4ccccc34)nc1    		 6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]pyridin-2-yl]pyrimidin-4-amine
    17887
    D6J
    ZINC000263620862    		 1 C29 H35 N5 O4 S InChI=1S/C29H35N5O4S/c1-3
    -26(28(35)32-19-22-14-16-
    24(17-15-22)27(30)31)34(2
    )29(36)25(18-21-10-6-4-7-
    11-21)33-39(37,38)20-23-1
    2-8-5-9-13-23/h4-17,25-26
    ,33H,3,18-20H2,1-2H3,(H3,
    30,31)(H,32,35)/t25-,26+/
    m1/s1;
    OVCZZMWCFCLIPI-FTJBHMTQSA-N    		 CC[C@H](N(C)C(=O)[C@@H](Cc1ccccc1)N[S](=
    O)(=O)Cc2ccccc2)C(=O)NCc3ccc(cc3)C(N)=N;
    CC[CH](N(C)C(=O)[CH](Cc1ccccc1)N[S](=O)
    (=O)Cc2ccccc2)C(=O)NCc3ccc(cc3)C(N)=N; C
    CC(C(=O)NCc1ccc(cc1)C(=N)N)N(C)C(=O)C(Cc
    2ccccc2)NS(=O)(=O)Cc3ccccc3; CC[C@@H](C(
    =O)NCc1ccc(cc1)C(=N)N)N(C)C(=O)[C@@H](Cc
    2ccccc2)NS(=O)(=O)Cc3ccccc3    		 (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide
    17888
    D6K    		 4 C7 H14 O3 InChI=1S/C7H14O3/c1-5-4-6
    (8)10-7(2,3)9-5/h5-6,8H,4
    H2,1-3H3/t5-,6+/m1/s1;
    YZGBOJCVSXYSKT-RITPCOANSA-N    		 CC1CC(OC(O1)(C)C)O; C[C@@H]1C[C@@H](O)OC
    (C)(C)O1; C[C@@H]1C[C@H](OC(O1)(C)C)O; C
    [CH]1C[CH](O)OC(C)(C)O1    		 (4~{S},6~{R})-2,2,6-trimethyl-1,3-dioxan-4-ol
    17889
    D6M
    ZINC000028538229    		 9 C21 H39 N O5 InChI=1S/C21H39NO5/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-19(23)22-18(21(26)2
    7)16-17-20(24)25/h18H,2-1
    7H2,1H3,(H,22,23)(H,24,25
    )(H,26,27)/t18-/m0/s1;
    KMAOMYOPEIRFLB-SFHVURJKSA-N    		 CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O;
    CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(O)=O)C(O
    )=O; CCCCCCCCCCCCCCCC(=O)N[CH](CCC(O)=O)
    C(O)=O; CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(
    =O)O)C(=O)O; O=C(NC(C(=O)O)CCC(=O)O)CCCC
    CCCCCCCCCCC    		 N-hexadecanoyl-L-glutamic acid
    17890
    D6N    		 8 C Fe7 N S7 V InChI=1S/C.7Fe.HN.7S.V/h;
    ;;;;;;;1H;;;;;;;;;
    YNVNIECPQFRAMK-UHFFFAOYSA-N    		 C12345[Fe]6[S]7[Fe]18[N][Fe]29[S]1[Fe]3[
    S]2[Fe]1[S]9[Fe]42S[Fe]51[S]6[V]7[S]81;
    N[Fe]1S[V]2S[Fe][C]1345[Fe]S[Fe]3S[Fe]S[
    Fe]4S[Fe]5S2    		 FeV
    17891
    D6O
    ZINC000100084064    		 2 C5 H5 N O4 InChI=1S/C5H5NO4/c7-3-6-4
    (8)1-2-5(9)10/h1-3H,(H,9,
    10)(H,6,7,8)/b2-1-;
    HSKSAKBZUITULZ-UPHRSURJSA-N    		 OC(=O)\C=C/C(=O)NC=O; C(=CC(=O)O)C(=O)NC
    =O; C(=C\C(=O)O)\C(=O)NC=O; OC(=O)C=CC(=
    O)NC=O    		 (~{Z})-4-formamido-4-oxidanylidene-but-2-enoic acid
    17892
    D6P
    DB01840
    ZINC000005828783    		 1 C7 H15 O7 P InChI=1S/C7H15O7P/c8-3-1-
    5(9)7(11)6(10)2-4-15(12,1
    3)14/h2,4-11H,1,3H2,(H2,1
    2,13,14)/b4-2+/t5-,6-,7+/
    m1/s1;
    CZQSGBWQBMZTMQ-AEVYZNAZSA-N    		 C(CO)[C@H]([C@@H]([C@@H](\C=C\P(=O)(O)O)
    O)O)O; OCC[CH](O)[CH](O)[CH](O)C=C[P](O)
    (O)=O; C(CO)C(C(C(C=CP(=O)(O)O)O)O)O; OC
    C[C@@H](O)[C@H](O)[C@H](O)\C=C\[P](O)(O)
    =O; O=P(O)(O)/C=C/C(O)C(O)C(O)CCO    		 (3,4,5,7-TETRAHYDROXY-HEPT-1-ENYL)-PHOSPHONIC ACID;
    2-DEOXY-D-GLUCITOL 6-(E)-VINYLHOMOPHOSPHONATE
    17893
    D6Q    		 12 C23 H19 F5 N6 O3 InChI=1S/C23H19F5N6O3/c24
    -14-1-2-15-17(18(14)25)22
    (21(37)34(15)10-16(35)30-
    11-23(26,27)28)3-5-33(6-4
    -22)20(36)13-7-12-9-31-32
    -19(12)29-8-13/h1-2,7-9H,
    3-6,10-11H2,(H,30,35)(H,2
    9,31,32);
    IJPAFYMYOCLEBL-UHFFFAOYSA-N    		 Fc1ccc2N(CC(=O)NCC(F)(F)F)C(=O)C3(CCN(CC
    3)C(=O)c4cnc5[nH]ncc5c4)c2c1F; c1cc(c(c2
    c1N(C(=O)C23CCN(CC3)C(=O)c4cc5cn[nH]c5nc
    4)CC(=O)NCC(F)(F)F)F)F    		 2-[4,5-bis(fluoranyl)-2-oxidanylidene-1'-(1~{H}-pyrazolo[3,4-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
    17894
    D6R    		 1 C18 H15 N O4 InChI=1S/C18H15NO4/c1-19-
    13-9-10-8-11(21-2)4-6-14(
    10)23-17-15(22-3)7-5-12(1
    6(13)17)18(19)20/h4-9H,1-
    3H3;
    CPSNNZXFCXOACL-UHFFFAOYSA-N    		 CN1C2=Cc3cc(ccc3Oc4c2c(ccc4OC)C1=O)OC; C
    Oc1ccc2Oc3c(OC)ccc4C(=O)N(C)C(=Cc2c1)c34    		 6,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one
    17895
    D6S
    ZINC000067870517    		 1 C14 H20 N2 O3 InChI=1S/C14H20N2O3/c1-16
    (7-9-5-3-2-4-6-9)12-13(17
    )11(15)10-8-18-14(12)19-1
    0/h2-6,10-14,17H,7-8,15H2
    ,1H3/t10-,11-,12-,13+,14-
    /m1/s1;
    YJSWHNBNNGQGQD-XGFWRYKXSA-N    		 CN(Cc1ccccc1)C2C(C(C3COC2O3)N)O; CN(Cc1c
    cccc1)[CH]2[CH](O)[CH](N)[CH]3CO[CH]2O3;
    CN(Cc1ccccc1)[C@@H]2[C@@H](O)[C@H](N)[C
    @H]3CO[C@@H]2O3; CN(Cc1ccccc1)[C@@H]2[C@
    H]([C@@H]([C@H]3CO[C@@H]2O3)N)O; c3cccc(
    CN(C1C2OC(C(N)C1O)CO2)C)c3    		 (1S,2S,3S,4R,5R)-2-amino-4-[benzyl(methyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
    17896
    D6T
    CHEMBL4790452    		 2 C46 H50 N6 O7 InChI=1S/C46H50N6O7/c1-4-
    43(53)38-15-11-35(27-41(3
    8)48-46(54)40-16-12-33-7-
    5-6-8-39(33)47-40)42-31-5
    2(50-49-42)37-13-9-32(10-
    14-37)17-19-51-20-18-34-2
    8-44(56-3)45(29-36(34)30-
    51)59-26-25-58-24-23-57-2
    2-21-55-2/h5-16,27-29,31H
    ,4,17-26,30H2,1-3H3,(H,48
    ,54);
    CHAZSVOPUAINSR-UHFFFAOYSA-N    		 CCC(=O)c1ccc(cc1NC(=O)c2ccc3ccccc3n2)c4c
    n(nn4)c5ccc(cc5)CCN6CCc7cc(c(cc7C6)OCCOC
    COCCOC)OC; CCC(=O)c1ccc(cc1NC(=O)c2ccc3c
    cccc3n2)c4cn(nn4)c5ccc(CCN6CCc7cc(OC)c(O
    CCOCCOCCOC)cc7C6)cc5    		 ~{N}-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethyl]phenyl]-1,2,3-triazol-4-yl]-2-propanoyl-phenyl]quinoline-2-carboxamide
    17897
    D6U    		 1 C23 H18 N2 O4 InChI=1S/C23H18N2O4/c1-25
    -18-12-14-11-16(28-13-15-
    5-3-4-10-24-15)6-8-19(14)
    29-22-20(27-2)9-7-17(21(1
    8)22)23(25)26/h3-12H,13H2
    ,1-2H3;
    HNCQBIVHPUSTSM-UHFFFAOYSA-N    		 CN1C2=Cc3cc(ccc3Oc4c2c(ccc4OC)C1=O)OCc5c
    cccn5; COc1ccc2C(=O)N(C)C3=Cc4cc(OCc5ccc
    cn5)ccc4Oc1c23    		 16-methoxy-11-methyl-6-[(pyridin-2-yl)methoxy]-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one
    17898
    D6V
    ZINC000049169026    		 1 C11 H13 N3 InChI=1S/C11H13N3/c1-2-4-
    10-9(3-1)13-11(14-10)8-5-
    6-12-7-8/h1-4,8,12H,5-7H2
    ,(H,13,14)/t8-/m0/s1;
    OFQGVINTJUCLFL-QMMMGPOBSA-N    		 c1ccc2c(c1)[nH]c(n2)C3CCNC3; c32nc(C1CNC
    C1)nc2cccc3; C1C[C@@H](CN1)c2[nH]c3ccccc
    3n2; C1C[CH](CN1)c2[nH]c3ccccc3n2; c1ccc
    2c(c1)[nH]c(n2)[C@H]3CCNC3    		 2-[(3S)-pyrrolidin-3-yl]-1H-benzimidazole
    17899
    D6W
    CHEMBL4646682    		 2 C24 H26 N6 O3 InChI=1S/C24H26N6O3/c1-25
    -21(31)15-29-16-30(19-5-3
    -2-4-6-19)24(23(29)33)9-1
    1-28(12-10-24)22(32)17-7-
    8-20-18(13-17)14-26-27-20
    /h2-8,13-14H,9-12,15-16H2
    ,1H3,(H,25,31)(H,26,27);
    QDMKAQVMVBLGFR-UHFFFAOYSA-N    		 CNC(=O)CN1CN(c2ccccc2)C3(CCN(CC3)C(=O)c4
    ccc5n[nH]cc5c4)C1=O; CNC(=O)CN1CN(C2(C1=
    O)CCN(CC2)C(=O)c3ccc4c(c3)c[nH]n4)c5cccc
    c5    		 2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethanamide
    17900
    D6X
    CHEMBL4446268    		 1 C18 H18 N6 InChI=1S/C18H18N6/c1-12-1
    1-13(2)24-18(20-12)22-17(
    23-24)9-10-19-16-8-7-14-5
    -3-4-6-15(14)21-16/h3-8,1
    1H,9-10H2,1-2H3,(H,19,21);
    GAAIMHFFJZPUGG-UHFFFAOYSA-N    		 Cc1cc(C)n2nc(CCNc3ccc4ccccc4n3)nc2n1; Cc
    1cc(n2c(n1)nc(n2)CCNc3ccc4ccccc4n3)C    		 N-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]quinolin-2-amine
    17901
    D6Y
    ZINC000070633542    		 2 C11 H18 N2 O2 InChI=1S/C11H18N2O2/c1-10
    (2,3)9-4-8(13-15-9)5-11(1
    2)6-14-7-11/h4H,5-7,12H2,
    1-3H3;
    VYXDDHGPKQWWIR-UHFFFAOYSA-N    		 CC(C)(C)c1onc(CC2(N)COC2)c1; c1(onc(c1)C
    C2(N)COC2)C(C)(C)C; CC(C)(C)c1cc(no1)CC2
    (COC2)N    		 3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxetan-3-amine
    17902
    D6Z
    CHEMBL4635278    		 1 C23 H20 Br F3 N6 O3 InChI=1S/C23H20BrF3N6O3/c
    24-13-2-1-3-17-19(13)22(2
    1(36)33(17)11-18(34)28-12
    -23(25,26)27)6-8-32(9-7-2
    2)20(35)15-5-4-14-16(30-1
    5)10-29-31-14/h1-5,10H,6-
    9,11-12H2,(H,28,34)(H,29,
    31);
    UXEXYURPAPXPSR-UHFFFAOYSA-N    		 FC(F)(F)CNC(=O)CN1C(=O)C2(CCN(CC2)C(=O)c
    3ccc4[nH]ncc4n3)c5c(Br)cccc15; c1cc2c(c(
    c1)Br)C3(CCN(CC3)C(=O)c4ccc5c(n4)cn[nH]5
    )C(=O)N2CC(=O)NCC(F)(F)F    		 2-[4-bromanyl-2-oxidanylidene-1'-(1~{H}-pyrazolo[4,3-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
    17903
    D70    		 1 C38 H50 N10 O15 P2 InChI=1S/C38H50N10O15P2/c
    1-4-21(39)12-22(20-8-6-5-
    7-9-20)38-35(44-37(55)45-
    36(38)54)47(24-11-19(3)18
    (2)10-23(24)46-38)13-25(4
    9)29(51)26(50)14-60-64(56
    ,57)63-65(58,59)61-15-27-
    30(52)31(53)34(62-27)48-1
    7-43-28-32(40)41-16-42-33
    (28)48/h5-11,16-17,22,25-
    27,29-31,34-35,39,46,49-5
    3H,4,12-15H2,1-3H3,(H,56,
    57)(H,58,59)(H2,40,41,42)
    (H2,44,45,54,55)/b39-21+/
    t22-,25-,26+,27+,29-,30+,
    31+,34+,35-,38-/m0/s1;
    MOIGHOAOYPRHPC-DYEICOIISA-N    		 CCC(=N)C[CH](c1ccccc1)[C]23Nc4cc(C)c(C)c
    c4N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[
    P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cn
    c7c(N)ncnc67)[CH]2NC(=O)NC3=O; O=C2NC(=O
    )NC4N(c1cc(c(cc1NC24C(c3ccccc3)CC(=[N@H]
    )CC)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)
    OCC7OC(n6cnc5c(ncnc56)N)C(O)C7O; CCC(=N)
    C[C@@H](c1ccccc1)[C@]23Nc4cc(C)c(C)cc4N(
    C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P
    ](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)
    n6cnc7c(N)ncnc67)[C@@H]2NC(=O)NC3=O; CCC
    (=N)CC(c1ccccc1)C23C(NC(=O)NC2=O)N(c4cc(
    c(cc4N3)C)C)CC(C(C(COP(=O)(O)OP(=O)(O)OC
    C5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O; CCC
    (=N)C[C@@H](c1ccccc1)[C@]23[C@@H](NC(=O)
    NC2=O)N(c4cc(c(cc4N3)C)C)C[C@@H]([C@@H](
    [C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]
    ([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)
    O    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aS,10aS)-4a-[(1S,3E)-3-imino-1-phenylpentyl]-7,8-dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate
    17904
    D71
    CHEMBL1232082
    ZINC000000598713    		 8 C19 H13 N5 O4 InChI=1S/C19H13N5O4/c25-1
    8-16-5-2-8-21-17(16)23(14
    -3-1-4-15(11-14)24(27)28)
    19(26)22(18)12-13-6-9-20-
    10-7-13/h1-11H,12H2;
    YLHRMVRLIOIWTO-UHFFFAOYSA-N    		 c1cc(cc(c1)[N+](=O)[O-])N2c3c(cccn3)C(=O
    )N(C2=O)Cc4ccncc4; [O-][N+](=O)c1cccc(c1
    )N2C(=O)N(Cc3ccncc3)C(=O)c4cccnc24; [O-]
    [N+](=O)c4cccc(N2c1ncccc1C(=O)N(C2=O)Cc3
    ccncc3)c4    		 1-(3-nitrophenyl)-3-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
    17905
    D72
    CHEMBL1232083
    ZINC000058631987    		 4 C15 H13 Cl2 F3 O4 InChI=1S/C15H13Cl2F3O4/c1
    -6(2)5-23-12-9(16)4-7-3-8
    (14(21)22)13(15(18,19)20)
    24-11(7)10(12)17/h3-4,6,1
    3H,5H2,1-2H3,(H,21,22)/t1
    3-/m1/s1;
    FQKMILFVTQADHR-CYBMUJFWSA-N    		 CC(C)COc1c(cc2c(c1Cl)O[C@H](C(=C2)C(=O)O
    )C(F)(F)F)Cl; CC(C)COc1c(Cl)cc2C=C([C@@H
    ](Oc2c1Cl)C(F)(F)F)C(O)=O; O=C(O)C1=Cc2c
    (OC1C(F)(F)F)c(Cl)c(OCC(C)C)c(Cl)c2; CC(
    C)COc1c(cc2c(c1Cl)OC(C(=C2)C(=O)O)C(F)(F
    )F)Cl; CC(C)COc1c(Cl)cc2C=C([CH](Oc2c1Cl
    )C(F)(F)F)C(O)=O    		 (2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
    17906
    D73    		 1 C37 H46 N10 O15 P2 InChI=1S/C37H46N10O15P2/c
    1-17-9-22-23(10-18(17)2)4
    6(34-37(45-22,35(53)44-36
    (54)43-34)21(11-19(3)38)2
    0-7-5-4-6-8-20)12-24(48)2
    8(50)25(49)13-59-63(55,56
    )62-64(57,58)60-14-26-29(
    51)30(52)33(61-26)47-16-4
    2-27-31(39)40-15-41-32(27
    )47/h4-10,15-16,21,24-26,
    28-30,33,38,45,48-52H,11-
    14H2,1-3H3,(H,55,56)(H,57
    ,58)(H2,39,40,41)(H,44,53
    ,54)/b38-19+/t21-,24-,25+
    ,26+,28-,29+,30+,33+,37-/
    m0/s1;
    OFNGKAHUSCJIPW-MUDFCMHFSA-N    		 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2)C(CC
    (=N)C)c4ccccc4)CC(C(C(COP(=O)(O)OP(=O)(O
    )OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O;
    CC(=N)C[C@@H](c1ccccc1)[C@]23Nc4cc(C)c(C
    )cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(
    =O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@
    @H]5O)n6cnc7c(N)ncnc67)C2=NC(=O)NC3=O; [
    H]/N=C(\C)/C[C@@H](c1ccccc1)[C@@]23C(=O)
    NC(=O)N=C2N(c4cc(c(cc4N3)C)C)C[C@@H]([C@
    @H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[
    C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)
    O)O)O; CC(=N)C[CH](c1ccccc1)[C]23Nc4cc(C
    )c(C)cc4N(C[CH](O)[CH](O)[CH](O)CO[P](O)
    (=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5
    O)n6cnc7c(N)ncnc67)C2=NC(=O)NC3=O; O=C2N
    C(=O)N=C3N(c1cc(c(cc1NC23C(c4ccccc4)CC(=
    [N@H])C)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O
    )(O)OCC7OC(n6cnc5c(ncnc56)N)C(O)C7O
    17907
    D74
    ZINC000078931317    		 1 C12 H17 N O2 InChI=1S/C12H17NO2/c1-7-3
    -2-4-8(5-7)9-6-10(14)12(1
    5)11(9)13/h2-5,9-12,14-15
    H,6,13H2,1H3/t9-,10-,11-,
    12-/m1/s1;
    XKVIKQNAZKXWES-DDHJBXDOSA-N    		 Cc1cccc(c1)[CH]2C[CH](O)[CH](O)[CH]2N; C
    c1cccc(c1)[C@H]2C[C@H]([C@H]([C@@H]2N)O)
    O; c2c(C1C(C(C(C1)O)O)N)cc(cc2)C; Cc1ccc
    c(c1)C2CC(C(C2N)O)O; Cc1cccc(c1)[C@H]2C[
    C@@H](O)[C@@H](O)[C@@H]2N    		 (1R,2S,3R,4R)-3-amino-4-(3-methylphenyl)cyclopentane-1,2-diol
    17908
    D75
    ZINC000070455474    		 2 C21 H18 O10 InChI=1S/C21H18O10/c22-10
    -3-1-9(2-4-10)13-8-29-14-
    7-11(5-6-12(14)15(13)23)3
    0-21-18(26)16(24)17(25)19
    (31-21)20(27)28/h1-8,16-1
    9,21-22,24-26H,(H,27,28)/
    t16-,17-,18+,19-,21+/m0/s
    1;
    MMIBOZXVZLENRZ-ZFORQUDYSA-N    		 c1cc(ccc1C2=COc3cc(ccc3C2=O)OC4C(C(C(C(O
    4)C(=O)O)O)O)O)O; O[CH]1[CH](O)[CH](O[CH
    ]([CH]1O)C(O)=O)Oc2ccc3c(OC=C(C3=O)c4ccc
    (O)cc4)c2; c1cc(ccc1C2=COc3cc(ccc3C2=O)O
    [C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)
    O)O)O)O)O; O[C@@H]1[C@@H](O)[C@@H](O[C@@
    H]([C@H]1O)C(O)=O)Oc2ccc3c(OC=C(C3=O)c4c
    cc(O)cc4)c2    		 DAIDZEIN-7-O-GLUCURONIDE
    17909
    D76
    ZINC000014113888    		 1 C23 H24 Cl N5 O4 S2 InChI=1S/C23H24ClN5O4S2/c
    1-27-7-6-18-20(13-27)34-2
    2(26-18)23(31)29-9-8-28(1
    2-19(29)21(25)30)35(32,33
    )17-5-3-14-10-16(24)4-2-1
    5(14)11-17/h2-5,10-11,19H
    ,6-9,12-13H2,1H3,(H2,25,3
    0)/t19-/m1/s1;
    OVHHNKPYYVQCLN-LJQANCHMSA-N    		 CN1CCc2nc(sc2C1)C(=O)N3CCN(C[CH]3C(N)=O)
    [S](=O)(=O)c4ccc5cc(Cl)ccc5c4; Clc2ccc1c
    c(ccc1c2)S(=O)(=O)N5CC(C(=O)N)N(C(=O)c3n
    c4c(s3)CN(CC4)C)CC5; C[N@@]1CCc2c(sc(n2)
    C(=O)N3CC[N@](C[C@@H]3C(=O)N)S(=O)(=O)c4
    ccc5cc(ccc5c4)Cl)C1; CN1CCc2nc(sc2C1)C(=
    O)N3CCN(C[C@@H]3C(N)=O)[S](=O)(=O)c4ccc5
    cc(Cl)ccc5c4; CN1CCc2c(sc(n2)C(=O)N3CCN(
    CC3C(=O)N)S(=O)(=O)c4ccc5cc(ccc5c4)Cl)C1    		 (2R)-4-[(6-CHLORO-2-NAPHTHYL)SULFONYL]-1-[(5-METHYL-4,5,6,7-TETRAHYDRO[1,3]THIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]PIPERAZ INE-2-CARBOXAMIDE;
    1-[6-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO(5,4-C)PYRIDIN-2-YL] CARBONYL-2-CARBAMOYL-4-(6-CHLORONAPHTH-2-YLSULPHONYL)PIPERAZINE
    17910
    D77
    CHEMBL4639420    		 4 C29 H21 N O11 InChI=1S/C29H21NO11/c1-27
    (39,25(37)26(38)40-2)29-1
    6-7-5-3-4-6-8-17(33)28(29
    ,41-29)13-11-15(32)19-20(
    21(13)30-16)24(36)18-12(2
    2(19)34)9-10-14(31)23(18)
    35/h3-4,9-11,16-17,25,30-
    33,35,37,39H,1-2H3/b4-3-/
    t16-,17+,25-,27+,28-,29+/
    m0/s1;
    KPDKPRCLDGTNFK-UUNAQHPASA-N    		 COC(=O)[C@H](O)[C@@](C)(O)[C@@]12O[C@@]1
    3[C@H](O)C#C\C=C/C#C[C@@H]2Nc4c3cc(O)c5C
    (=O)c6ccc(O)c(O)c6C(=O)c45; CC(C(C(=O)OC
    )O)(C12C3C#CC=CC#CC(C1(O2)c4cc(c5c(c4N3)
    C(=O)c6c(ccc(c6O)O)C5=O)O)O)O; C[C@@]([C
    @H](C(=O)OC)O)([C@]12[C@@H]3C#C/C=C\C#C[
    C@H]([C@@]1(O2)c4cc(c5c(c4N3)C(=O)c6c(cc
    c(c6O)O)C5=O)O)O)O; COC(C(O)C(C15OC16c4c
    c(O)c3C(=O)c2ccc(O)c(c2C(c3c4NC5C#CC=CC#
    CC6O)=O)O)(C)O)=O; COC(=O)[CH](O)[C](C)(
    O)[C]12O[C]13[CH](O)C#CC=CC#C[CH]2Nc4c3c
    c(O)c5C(=O)c6ccc(O)c(O)c6C(=O)c45    		 methyl (2R,3R)-2,3-dihydroxy-3-[(1aS,11S,11aR,14Z,18R)-3,7,8,18-tetrahydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]butanoate
    17911
    D78
    CHEMBL382400
    ZINC000049778301    		 2 C32 H36 F3 N3 O7 S InChI=1S/C32H36F3N3O7S/c1
    -21(2)18-37(46(42,43)26-1
    4-12-25(44-3)13-15-26)19-
    28(39)27(16-22-8-5-4-6-9-
    22)36-30(40)29-20-38(31(4
    1)45-29)24-11-7-10-23(17-
    24)32(33,34)35/h4-15,17,2
    1,27-29,39H,16,18-20H2,1-
    3H3,(H,36,40)/t27-,28+,29
    -/m0/s1;
    DDUYAVRQCCSESZ-NHKHRBQYSA-N    		 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)C2CN(C(=O)O
    2)c3cccc(c3)C(F)(F)F)O)S(=O)(=O)c4ccc(cc
    4)OC; CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1
    )NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(F)(
    F)F)O)S(=O)(=O)c4ccc(cc4)OC; COc1ccc(cc1
    )[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2
    ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4cccc(c4
    )C(F)(F)F; COc1ccc(cc1)[S](=O)(=O)N(CC(C
    )C)C[CH](O)[CH](Cc2ccccc2)NC(=O)[CH]3CN(
    C(=O)O3)c4cccc(c4)C(F)(F)F; O=C4OC(C(=O)
    NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c2cc
    c(OC)cc2)CN4c3cccc(c3)C(F)(F)F    		 (5S)-N-[(1S,2R)-2-Hydroxy-3-[[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-2-oxo-3-[3-(trif luoromethyl)phenyl]-5-oxazolidinecarboxamide;
    (5S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]-2-oxo-3-[3-(trifluoromet hyl)phenyl]-1,3-oxazolidine-5-carboxamide
    17912
    D79
    CHEMBL4469155    		 1 C18 H16 N8 O InChI=1S/C18H16N8O/c1-10-
    8-11(2)25-18(20-10)22-14(
    23-25)6-5-12-9-15(27)26-1
    7(21-12)13-4-3-7-19-16(13
    )24-26/h3-4,7-9,27H,5-6H2
    ,1-2H3;
    RWHNPVAUZAQFAE-UHFFFAOYSA-N    		 Cc1cc(C)n2nc(CCc3cc(O)n4nc5ncccc5c4n3)nc
    2n1; Cc1cc(n2c(n1)nc(n2)CCc3cc(n4c(n3)c5
    cccnc5n4)O)C    		 4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol
    17913
    D7A
    CHEMBL2048917    		 1 C17 H20 N2 O5 S InChI=1S/C17H20N2O5S/c1-2
    3-15-8-3-12(11-16(15)24-2
    )9-10-19-17(20)13-4-6-14(
    7-5-13)25(18,21)22/h3-8,1
    1H,9-10H2,1-2H3,(H,19,20)
    (H2,18,21,22);
    ZVVZHSQXKXOTQG-UHFFFAOYSA-N    		 COc1ccc(cc1OC)CCNC(=O)c2ccc(cc2)S(=O)(=O
    )N; O=S(=O)(N)c2ccc(C(=O)NCCc1ccc(OC)c(O
    C)c1)cc2; COc1ccc(CCNC(=O)c2ccc(cc2)[S](
    N)(=O)=O)cc1OC    		 N-[2-(3,4-dimethoxyphenyl)ethyl]-4-sulfamoylbenzamide
    17914
    D7B
    CHEMBL4218735    		 1 C26 H31 N3 O2 InChI=1S/C26H31N3O2/c1-18
    (31)29-24-9-8-21(19-10-12
    -27-13-11-19)14-25(24)28(
    16-26(29)20-6-7-20)15-22-
    4-2-3-5-23(22)17-30/h2-5,
    8-10,14,20,26-27,30H,6-7,
    11-13,15-17H2,1H3/t26-/m1
    /s1;
    ARWMKZDWGIOCEU-AREMUKBSSA-N    		 CC(=O)N1c2ccc(cc2N(CC1C3CC3)Cc4ccccc4CO)
    C5=CCNCC5; CC(=O)N1c2ccc(cc2N(C[C@@H]1C3
    CC3)Cc4ccccc4CO)C5=CCNCC5; CC(=O)N1[CH](
    CN(Cc2ccccc2CO)c3cc(ccc13)C4=CCNCC4)C5CC
    5; CC(=O)N1[C@H](CN(Cc2ccccc2CO)c3cc(ccc
    13)C4=CCNCC4)C5CC5    		 (S)-1-(2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone
    17915
    D7C
    CHEMBL4559232    		 1 C19 H19 N7 O InChI=1S/C19H19N7O/c1-11-
    8-12(2)26-18(20-11)22-16(
    23-26)9-17(27)25-13(3)10-
    24-15-7-5-4-6-14(15)21-19
    (24)25/h4-8,13H,9-10H2,1-
    3H3/t13-/m0/s1;
    FWIWLYXORKTJJN-ZDUSSCGKSA-N    		 Cc1cc(n2c(n1)nc(n2)CC(=O)N3c4nc5ccccc5n4
    CC3C)C; C[CH]1Cn2c3ccccc3nc2N1C(=O)Cc4nn
    5c(C)cc(C)nc5n4; Cc1cc(n2c(n1)nc(n2)CC(=
    O)N3c4nc5ccccc5n4C[C@@H]3C)C; C[C@H]1Cn2
    c3ccccc3nc2N1C(=O)Cc4nn5c(C)cc(C)nc5n4    		 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(2S)-2-methyl-1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl]ethanone
    17916
    D7D
    CHEMBL3655081
    DB14973    		 2 C14 H21 N5 O2 S InChI=1S/C14H21N5O2S/c1-3
    -6-22(20,21)18-10-7-11(8-
    10)19(2)14-12-4-5-15-13(1
    2)16-9-17-14/h4-5,9-11,18
    H,3,6-8H2,1-2H3,(H,15,16,
    17)/t10-,11+;
    IUEWXNHSKRWHDY-PHIMTYICSA-N    		 CCCS(=O)(=O)NC1CC(C1)N(C)c2c3cc[nH]c3ncn
    2; CCC[S](=O)(=O)N[CH]1C[CH](C1)N(C)c2nc
    nc3[nH]ccc23; CCC[S](=O)(=O)N[C@@H]1C[C@
    @H](C1)N(C)c2ncnc3[nH]ccc23; c31nccc1c(N
    (C2CC(NS(CCC)(=O)=O)C2)C)ncn3    		 N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide
    17917
    D7E
    CHEMBL3605516
    ZINC000144404617    		 2 C18 H17 Cl F3 N3 O2 S InChI=1S/C18H17ClF3N3O2S/
    c1-3-25-16-10-12(18(20,21
    )22)4-9-15(16)23-17(25)11
    (2)24-28(26,27)14-7-5-13(
    19)6-8-14/h4-11,24H,3H2,1
    -2H3/t11-/m1/s1;
    GZEBDYPIIBQKLB-LLVKDONJSA-N    		 CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)N[S]
    (=O)(=O)c3ccc(Cl)cc3; CCn1c2cc(ccc2nc1[C
    @@H](C)NS(=O)(=O)c3ccc(cc3)Cl)C(F)(F)F;
    CCn1c2cc(ccc2nc1C(C)NS(=O)(=O)c3ccc(cc3)
    Cl)C(F)(F)F; CCn1c(nc2ccc(cc12)C(F)(F)F)
    [CH](C)N[S](=O)(=O)c3ccc(Cl)cc3    		 4-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
    17918
    D7F    		 1 C23 H26 N2 O4 InChI=1S/C23H26N2O4/c1-5-
    25(6-2)11-12-28-16-7-9-19
    -15(13-16)14-18-21-17(23(
    26)24(18)3)8-10-20(27-4)2
    2(21)29-19/h7-10,13-14H,5
    -6,11-12H2,1-4H3;
    GATTUJGPZVMLAL-UHFFFAOYSA-N    		 CCN(CC)CCOc1ccc2c(c1)C=C3c4c(ccc(c4O2)OC
    )C(=O)N3C; CCN(CC)CCOc1ccc2Oc3c(OC)ccc4C
    (=O)N(C)C(=Cc2c1)c34    		 6-[2-(diethylamino)ethoxy]-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one
    17919
    D7G
    CHEMBL475920
    ZINC000013981589    		 1 C25 H37 N3 O7 InChI=1S/C25H37N3O7/c1-17
    (2)15-21(28-25(32)35-14-1
    3-34-12-11-33-3)23(30)27-
    20(16-18-7-5-4-6-8-18)22(
    29)24(31)26-19-9-10-19/h4
    -8,17,19-21H,9-16H2,1-3H3
    ,(H,26,31)(H,27,30)(H,28,
    32)/t20-,21-/m0/s1;
    PMEQLUMDXFJNRY-SFTDATJTSA-N    		 O=C(C(=O)NC1CC1)C(NC(=O)C(NC(=O)OCCOCCOC
    )CC(C)C)Cc2ccccc2; CC(C)C[C@@H](C(=O)N[C
    @@H](Cc1ccccc1)C(=O)C(=O)NC2CC2)NC(=O)OC
    COCCOC; COCCOCCOC(=O)N[C@@H](CC(C)C)C(=O
    )N[C@@H](Cc1ccccc1)C(=O)C(=O)NC2CC2; COC
    COCCOC(=O)N[CH](CC(C)C)C(=O)N[CH](Cc1ccc
    cc1)C(=O)C(=O)NC2CC2; CC(C)CC(C(=O)NC(Cc
    1ccccc1)C(=O)C(=O)NC2CC2)NC(=O)OCCOCCOC    		 ((1S)-1-((((1S)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2,3-DIOXOPROPYL)AMINO)CARBONYL)-3-METHYLBUTYL)CARBAMIC ACID 5-METHOXY-3-OXAPENTYL ESTER;
    SNJ-1945
    17920
    D7H
    CHEMBL4213809    		 1 C26 H27 N5 O3 InChI=1S/C26H27N5O3/c1-16
    (33)31-22-9-8-18(21-11-28
    -26(25(27)34)29-12-21)10-
    23(22)30(14-24(31)17-6-7-
    17)13-19-4-2-3-5-20(19)15
    -32/h2-5,8-12,17,24,32H,6
    -7,13-15H2,1H3,(H2,27,34)
    /t24-/m1/s1;
    JVAKWUYUZCOCKR-XMMPIXPASA-N    		 CC(=O)N1c2ccc(cc2N(CC1C3CC3)Cc4ccccc4CO)
    c5cnc(nc5)C(=O)N; CC(=O)N1[C@H](CN(Cc2cc
    ccc2CO)c3cc(ccc13)c4cnc(nc4)C(N)=O)C5CC5
    ; CC(=O)N1c2ccc(cc2N(C[C@@H]1C3CC3)Cc4cc
    ccc4CO)c5cnc(nc5)C(=O)N; CC(=O)N1[CH](CN
    (Cc2ccccc2CO)c3cc(ccc13)c4cnc(nc4)C(N)=O
    )C5CC5    		 (S)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide
    17921
    D7I
    CHEMBL5080660    		 2 C14 H20 O26 P6 InChI=1S/C14H20O26P6/c15-
    41(16,17)35-9-5-13(39-45(
    27,28)29)11(37-43(21,22)2
    3)3-7(9)33-1-2-34-8-4-12(
    38-44(24,25)26)14(40-46(3
    0,31)32)6-10(8)36-42(18,1
    9)20/h3-6H,1-2H2,(H2,15,1
    6,17)(H2,18,19,20)(H2,21,
    22,23)(H2,24,25,26)(H2,27
    ,28,29)(H2,30,31,32);
    SPZGMBGXCYAMCB-UHFFFAOYSA-N    		 O[P](O)(=O)Oc1cc(O[P](O)(O)=O)c(O[P](O)(
    O)=O)cc1OCCOc2cc(O[P](O)(O)=O)c(O[P](O)(
    O)=O)cc2O[P](O)(O)=O; c1c(c(cc(c1OP(=O)(
    O)O)OP(=O)(O)O)OP(=O)(O)O)OCCOc2cc(c(cc2
    OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O    		 5,5'-(ethane-1,2-diylbis(oxy))bis(benzene-5,4,2,1,-tetrayl)hexakisphosphate
    17922
    D7J    		 1 C26 H38 N4 O3 S InChI=1S/C26H38N4O3S/c1-1
    9(2)29-23(24(31)28-16-21-
    12-9-13-27-15-21)18-34-17
    -22(14-20-10-7-6-8-11-20)
    30-25(32)33-26(3,4)5/h6-1
    3,15,19,22-23,29H,14,16-1
    8H2,1-5H3,(H,28,31)(H,30,
    32)/t22-,23-/m0/s1;
    YPADWMLSYMTMAN-GOTSBHOMSA-N    		 CC(C)NC(CSCC(Cc1ccccc1)NC(=O)OC(C)(C)C)C
    (=O)NCc2cccnc2; CC(C)N[CH](CSC[CH](Cc1cc
    ccc1)NC(=O)OC(C)(C)C)C(=O)NCc2cccnc2; CC
    (C)NC(CSCC(Cc1ccccc1)NC(OC(C)(C)C)=O)C(=
    O)NCc2cccnc2; CC(C)N[C@@H](CSC[C@H](Cc1c
    cccc1)NC(=O)OC(C)(C)C)C(=O)NCc2cccnc2    		 tert-butyl [(2S)-1-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    17923
    D7K
    ZINC000058661176    		 17 C20 H28 N4 O11 P3 S InChI=1S/C20H27N4O11P3S/c
    1-13-17(9-10-34-38(31,32)
    35-37(28,29)30)39-19(24(1
    3)12-15-11-22-14(2)23-18(
    15)21)20(25,36(26,27)33-3
    )16-7-5-4-6-8-16/h4-8,11,
    25H,9-10,12H2,1-3H3,(H5-,
    21,22,23,26,27,28,29,30,3
    1,32)/p+1/t20-/m0/s1;
    NEEQBMRCDKRNBV-FQEVSTJZSA-O    		 O=P(O)(OP(=O)(O)O)OCCc1sc([n+](c1C)Cc2cn
    c(nc2N)C)C(O)(c3ccccc3)P(=O)(OC)O; Cc1c(
    sc([n+]1Cc2cnc(nc2N)C)C(c3ccccc3)(O)P(=O
    )(O)OC)CCOP(=O)(O)OP(=O)(O)O; Cc1c(sc([n
    +]1Cc2cnc(nc2N)C)[C@@](c3ccccc3)(O)[P@@]
    (=O)(O)OC)CCO[P@@](=O)(O)OP(=O)(O)O; CO[
    P](O)(=O)[C](O)(c1ccccc1)c2sc(CCO[P](O)(
    =O)O[P](O)(O)=O)c(C)[n+]2Cc3cnc(C)nc3N;
    CO[P@@](O)(=O)[C@@](O)(c1ccccc1)c2sc(CCO
    [P@](O)(=O)O[P](O)(O)=O)c(C)[n+]2Cc3cnc(
    C)nc3N    		 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(S)-hydroxy[(R)-hydroxy(methoxy)phosphoryl]phenylmethyl}-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
    17924
    D7L    		 1 C17 H13 N O4 InChI=1S/C17H13NO4/c1-18-
    12-8-9-7-10(19)3-5-13(9)2
    2-16-14(21-2)6-4-11(15(12
    )16)17(18)20/h3-8,19H,1-2
    H3;
    UBXAIPVYSJZJCU-UHFFFAOYSA-N    		 CN1C2=Cc3cc(ccc3Oc4c2c(ccc4OC)C1=O)O; CO
    c1ccc2C(=O)N(C)C3=Cc4cc(O)ccc4Oc1c23    		 6-hydroxy-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one
    17925
    D7M    		 1 C21 H34 N4 O3 S InChI=1S/C21H34N4O3S/c1-2
    1(2,3)28-20(27)23-11-12-2
    9-15-18(25-17-8-4-5-9-17)
    19(26)24-14-16-7-6-10-22-
    13-16/h6-7,10,13,17-18,25
    H,4-5,8-9,11-12,14-15H2,1
    -3H3,(H,23,27)(H,24,26)/t
    18-/m0/s1;
    KBEZAWKDMPYHEN-SFHVURJKSA-N    		 CC(C)(C)OC(=O)NCCSC[C@@H](C(=O)NCc1cccnc
    1)NC2CCCC2; CC(C)(C)OC(=O)NCCSC[C@H](NC1
    CCCC1)C(=O)NCc2cccnc2; CC(C)(C)OC(=O)NCC
    SC[CH](NC1CCCC1)C(=O)NCc2cccnc2; CC(C)(C
    )OC(=O)NCCSCC(C(=O)NCc1cccnc1)NC2CCCC2;
    C(NCc1cccnc1)(C(CSCCNC(OC(C)(C)C)=O)NC2C
    CCC2)=O    		 tert-butyl (2-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate
    17926
    D7N
    CHEMBL3606021
    ZINC000068248918    		 2 C20 H24 F3 N3 O2 InChI=1S/C20H24F3N3O2/c21
    -13-9-12-11-26(19(28)17(1
    2)16(10-13)18(24)27)15-3-
    7-25(8-4-15)14-1-5-20(22,
    23)6-2-14/h9-10,14-15H,1-
    8,11H2,(H2,24,27);
    ARYVAQSYRLZVQD-UHFFFAOYSA-N    		 c1c(cc(c2c1CN(C2=O)C3CCN(CC3)C4CCC(CC4)(
    F)F)C(=O)N)F; NC(=O)c1cc(F)cc2CN(C3CCN(C
    C3)C4CCC(F)(F)CC4)C(=O)c12    		 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
    17927
    D7O    		 1 C16 H22 O5 InChI=1S/C16H22O5/c1-9-6-
    16(14(19)20-5)7-10(9)12(1
    7)11(8-16)13(18)21-15(2,3
    )4/h10-11H,1,6-8H2,2-5H3/
    t10-,11+,16+/m1/s1;
    ILHZGEBKECHEND-GDLVEWKHSA-N    		 CC(C)(C)OC(=O)[C@H]1C[C@]2(C[C@@H](C1=O)
    C(=C)C2)C(=O)OC; COC(=O)[C]12C[CH](C(=C)
    C1)C(=O)[CH](C2)C(=O)OC(C)(C)C; CC(C)(C)
    OC(=O)C1CC2(CC(C1=O)C(=C)C2)C(=O)OC; COC
    (=O)[C@]12C[C@H](C(=C)C1)C(=O)[C@H](C2)C
    (=O)OC(C)(C)C    		 ~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{S},5~{R})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate
    17928
    D7P    		 4 C15 H25 N7 O4 InChI=1S/C15H25N7O4/c16-1
    1(9-10-5-2-1-3-6-10)14(24
    )20-12(13(17)23)7-4-8-19-
    15(18)21-22(25)26/h1-3,5-
    6,11-12,25-26H,4,7-9,16H2
    ,(H2,17,23)(H,20,24)(H3,1
    8,19,21)/t11-,12-/m1/s1;
    XHGCEQHFMHULSW-VXGBXAGGSA-N    		 N[CH](Cc1ccccc1)C(=O)N[CH](CCCNC(=N)NN(O
    )O)C(N)=O; N[C@H](Cc1ccccc1)C(=O)N[C@H](
    CCCNC(=N)NN(O)O)C(N)=O; O=C(N)C(NC(=O)C(
    N)Cc1ccccc1)CCCNC(=[N@H])NN(O)O; c1ccc(c
    c1)C[C@H](C(=O)N[C@H](CCCNC(=N)NN(O)O)C(
    =O)N)N; c1ccc(cc1)CC(C(=O)NC(CCCNC(=N)NN
    (O)O)C(=O)N)N    		 D-PHENYLALANYL-N~5~-[(2,2-DIHYDROXYHYDRAZINO)(IMINO)METHYL]-D-ORNITHINAMIDE;
    D-PHENYLALANINE-D-NITROARGININE AMIDE
    17929
    D7Q    		 1 C21 H22 N2 O3 InChI=1S/C21H22N2O3/c1-14
    (24)23-19-9-5-4-8-18(19)2
    2(13-20(23)15-10-11-15)12
    -16-6-2-3-7-17(16)21(25)2
    6/h2-9,15,20H,10-13H2,1H3
    ,(H,25,26)/t20-/m1/s1;
    PPKDQAUERJXIAY-HXUWFJFHSA-N    		 CC(=O)N1[CH](CN(Cc2ccccc2C(O)=O)c3ccccc1
    3)C4CC4; CC(=O)N1[C@H](CN(Cc2ccccc2C(O)=
    O)c3ccccc13)C4CC4; CC(=O)N1c2ccccc2N(CC1
    C3CC3)Cc4ccccc4C(=O)O; CC(=O)N1c2ccccc2N
    (C[C@@H]1C3CC3)Cc4ccccc4C(=O)O    		 2-((4-acetyl-3-cyclopropyl-3,4-dihydroquinoxalin-1(2H)-yl)methyl)benzoic acid
    17930
    D7R    		 1 C20 H16 F2 N4 O4 S InChI=1S/C20H16F2N4O4S/c1
    -11-5-16(26-10-24-25-19(2
    7)18(11)26)14-6-12(9-31(2
    ,28)29)8-23-20(14)30-17-4
    -3-13(21)7-15(17)22/h3-8,
    10H,9H2,1-2H3,(H,25,27);
    ZZEZLTPORDOZNW-UHFFFAOYSA-N    		 Cc1cc(n2C=NNC(=O)c12)c3cc(C[S](C)(=O)=O)
    cnc3Oc4ccc(F)cc4F; Cc1cc(n2c1C(=O)NN=C2)
    c3cc(cnc3Oc4ccc(cc4F)F)CS(=O)(=O)C    		 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
    17931
    D7S
    ZINC000095920575    		 2 C27 H42 O3 InChI=1S/C27H42O3/c1-17(6
    -5-7-18(2)25(29)30)22-10-
    11-23-21-9-8-19-16-20(28)
    12-14-26(19,3)24(21)13-15
    -27(22,23)4/h9,17-19,22-2
    4H,5-8,10-16H2,1-4H3,(H,2
    9,30)/t17-,18+,19+,22-,23
    +,24+,26+,27-/m1/s1;
    SQTAVUCHOVVOFD-OBRBSRNPSA-N    		 CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2=CCC4C3(
    CCC(=O)C4)C)C; O=C(O)C(C)CCCC(C)C4C3(CCC
    1C(=CCC2CC(=O)CCC12C)C3CC4)C; C[CH](CCC[
    CH](C)C(O)=O)[CH]1CC[CH]2C3=CC[CH]4CC(=O
    )CC[C]4(C)[CH]3CC[C]12C; C[C@H](CCC[C@H]
    (C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3
    C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)C; C[C@H]
    (CCC[C@H](C)C(O)=O)[C@H]1CC[C@H]2C3=CC[C
    @H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C    		 (5beta,14beta,17alpha,25S)-3-oxocholest-7-en-26-oic acid;
    (25S)-delta7-dafachronic acid
    17932
    D7T
    CHEMBL4214299    		 1 C18 H20 N2 O InChI=1S/C18H20N2O/c1-14-
    6-5-7-16(12-14)13-19-10-1
    1-20(15(2)21)18-9-4-3-8-1
    7(18)19/h3-9,12H,10-11,13
    H2,1-2H3;
    GJDUNGUDLCUYKF-UHFFFAOYSA-N    		 CC(=O)N1CCN(Cc2cccc(C)c2)c3ccccc13; Cc1c
    ccc(c1)CN2CCN(c3c2cccc3)C(=O)C    		 1-(4-(3-methylbenzyl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone
    17933
    D7U
    CHEMBL4543167    		 1 C21 H17 F2 N3 O4 S InChI=1S/C21H17F2N3O4S/c1
    -12-7-17(26-6-5-24-20(27)
    19(12)26)15-8-13(11-31(2,
    28)29)10-25-21(15)30-18-4
    -3-14(22)9-16(18)23/h3-10
    H,11H2,1-2H3,(H,24,27);
    IBSPXLZTKJQZHV-UHFFFAOYSA-N    		 Cc1cc(n2c1C(=O)NC=C2)c3cc(cnc3Oc4ccc(cc4
    F)F)CS(=O)(=O)C; Cc1cc(n2C=CNC(=O)c12)c3
    cc(C[S](C)(=O)=O)cnc3Oc4ccc(F)cc4F    		 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
    17934
    D7V
    CHEMBL101740
    DB14750
    ZINC000000001148    		 1 C19 H21 N O InChI=1S/C19H21NO/c1-20(2
    )13-7-11-17-16-9-4-3-8-15
    (16)14-21-19-12-6-5-10-18
    (17)19/h3-6,8-12H,7,13-14
    H2,1-2H3/b17-11-;
    ODQWQRRAPPTVAG-BOPFTXTBSA-N    		 CN(C)CCC=C1c2ccccc2COc3c1cccc3; O3c1cccc
    c1/C(c2c(cccc2)C3)=C\CCN(C)C; CN(C)CCC=C
    1c2ccccc2COc3ccccc13; CN(C)CC\C=C1\c2ccc
    cc2COc3ccccc13; CN(C)CC/C=C\1/c2ccccc2CO
    c3c1cccc3    		 (3Z)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine
    17935
    D7W
    CHEMBL239800
    DB12931
    ZINC000000001436    		 1 C11 H11 Cl N4 O2 InChI=1S/C11H11ClN4O2/c1-
    16-6-9(17)14-10(16)15-11(
    18)13-8-4-2-3-7(12)5-8/h2
    -5H,6H2,1H3,(H2,13,14,15,
    17,18);
    DWPQODZAOSWNHB-UHFFFAOYSA-N    		 CN1CC(=O)N=C1NC(=O)Nc2cccc(Cl)c2; CN1CC(
    =O)N=C1NC(=O)Nc2cccc(c2)Cl    		 1-(3-chlorophenyl)-3-(3-methyl-5-oxidanylidene-4~{H}-imidazol-2-yl)urea
    17936
    D7X
    CHEMBL4461662    		 1 C21 H19 N3 O4 S InChI=1S/C21H19N3O4S/c1-1
    4-12-18(24-11-10-22-21(25
    )20(14)24)17-13-15(23-29(
    2,26)27)8-9-19(17)28-16-6
    -4-3-5-7-16/h3-13,23H,1-2
    H3,(H,22,25);
    RZNRDMSSIKQWGN-UHFFFAOYSA-N    		 Cc1cc(n2c1C(=O)NC=C2)c3cc(ccc3Oc4ccccc4)
    NS(=O)(=O)C; Cc1cc(n2C=CNC(=O)c12)c3cc(N
    [S](C)(=O)=O)ccc3Oc4ccccc4    		 N-[3-(8-methyl-1-oxidanylidene-2H-pyrrolo[1,2-a]pyrazin-6-yl)-4-phenoxy-phenyl]methanesulfonamide
    17937
    D7Y    		 1 C19 H32 N4 O3 S InChI=1S/C19H32N4O3S/c1-1
    4(2)23-16(17(24)22-12-15-
    7-6-8-20-11-15)13-27-10-9
    -21-18(25)26-19(3,4)5/h6-
    8,11,14,16,23H,9-10,12-13
    H2,1-5H3,(H,21,25)(H,22,2
    4)/t16-/m0/s1;
    QNDVTMOTJOSTAW-INIZCTEOSA-N    		 CC(C)NC(CSCCNC(=O)OC(C)(C)C)C(=O)NCc1ccc
    nc1; CC(C)(OC(=O)NCCSCC(C(=O)NCc1cccnc1)
    NC(C)C)C; CC(C)N[C@@H](CSCCNC(=O)OC(C)(C
    )C)C(=O)NCc1cccnc1; CC(C)N[CH](CSCCNC(=O
    )OC(C)(C)C)C(=O)NCc1cccnc1    		 tert-butyl (2-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate
    17938
    D7Z    		 3 C6 H12 Cl2 N2 Pt InChI=1S/C6H12N2.2ClH.Pt/
    c7-5-3-1-2-4-6(5)8;;;/h5-
    8H,1-4H2;2*1H;/q-2;;;+4/p
    -2/t5-,6-;;;/m1.../s1;
    UUERTZXRKZEANK-SKSSAGQDSA-L    		 C1CC[C@@H]2[C@@H](C1)N[Pt](N2)(Cl)Cl; Cl
    [Pt]1(Cl)N[CH]2CCCC[CH]2N1; C1CCC2C(C1)N
    [Pt](N2)(Cl)Cl; Cl[Pt]1(Cl)N[C@@H]2CCCC[
    C@H]2N1    		 PtCl2(1(R),2(R)-DACH)
    17939
    D80
    ZINC000038813693    		 4 C14 H15 N3 O InChI=1S/C14H15N3O/c1-2-3
    -8-11-17-12-13(18-11)9-6-
    4-5-7-10(9)16-14(12)15/h4
    -7H,2-3,8H2,1H3,(H2,15,16
    );
    XGNXMXDDPAAWFU-UHFFFAOYSA-N    		 n2c1ccccc1c3oc(nc3c2N)CCCC; CCCCc1oc2c3c
    cccc3nc(N)c2n1; CCCCc1nc2c(o1)c3ccccc3nc
    2N    		 2-butyl[1,3]oxazolo[4,5-c]quinolin-4-amine
    17940
    D81    		 1 C29 H42 N4 O2 S InChI=1S/C29H42N4O2S/c1-2
    2(35-29(2,3)4)32-26(17-23
    -11-6-5-7-12-23)20-36-21-
    27(33-25-14-8-9-15-25)28(
    34)31-19-24-13-10-16-30-1
    8-24/h5-7,10-13,16,18,25-
    27,32-33H,1,8-9,14-15,17,
    19-21H2,2-4H3,(H,31,34)/t
    26-,27-/m0/s1;
    XSOXMZJIQQXOTI-SVBPBHIXSA-N    		 CC(C)(C)OC(=C)N[C@@H](Cc1ccccc1)CSC[C@@H
    ](C(=O)NCc2cccnc2)NC3CCCC3; CC(C)(C)OC(=
    C)N[CH](CSC[CH](NC1CCCC1)C(=O)NCc2cccnc2
    )Cc3ccccc3; CC(C)(C)OC(=C)NC(Cc1ccccc1)C
    SCC(C(=O)NCc2cccnc2)NC3CCCC3; CC(C)(C)OC
    (=C)N[C@H](CSC[C@H](NC1CCCC1)C(=O)NCc2cc
    cnc2)Cc3ccccc3; C(C(=O)NCc1cccnc1)(CSCC(
    Cc2ccccc2)N\C(=C)OC(C)(C)C)NC3CCCC3    		 S-{(2S)-2-[(1-tert-butoxyethenyl)amino]-3-phenylpropyl}-N~2~-cyclopentyl-N-[(pyridin-3-yl)methyl]-L-cysteinamide
    17941
    D82    		 6 C10 H17 N7 O3 InChI=1S/C10H17N7O3/c11-7
    -15-6-4(3-20-9(13)19)14-8
    (12)17-2-1-5(18)10(6,17)1
    6-7/h4-6,18H,1-3H2,(H2,12
    ,14)(H2,13,19)(H3,11,15,1
    6)/t4-,5-,6-,10+/m0/s1;
    NILHUXIFTLLDPJ-AVGUDYQDSA-N    		 C1CN2C(=N)NC(C3C2(C1O)NC(=N)N3)COC(=O)N;
    NC(=O)OCC1NC(=N)N2CCC(O)C32NC(=N)NC13;
    [H]/N=C\1/N[C@H]2[C@@H](N/C(=N/[H])/N3[C
    @]2(N1)[C@H](CC3)O)COC(=O)N; NC(=O)OC[CH
    ]1NC(=N)N2CC[CH](O)[C]23NC(=N)N[CH]13; N
    C(=O)OC[C@@H]1NC(=N)N2CC[C@H](O)[C@@]23N
    C(=N)N[C@@H]13    		 beta-Saxitoxinol;
    [(2Z,3aS,4R,6Z,7S,10S,10aS)-10-hydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
    17942
    D83
    CHEMBL1765480
    ZINC000071316227    		 0 C22 H19 N5 InChI=1S/C22H19N5/c23-21(
    24)16-7-3-14(4-8-16)13-1-
    5-15(6-2-13)19-11-17-9-10
    -18(22(25)26)12-20(17)27-
    19/h1-12,27H,(H3,23,24)(H
    3,25,26);
    UCQUHTKKHKLNML-UHFFFAOYSA-N    		 c1cc(ccc1c2ccc(cc2)C(=N)N)c3cc4ccc(cc4[n
    H]3)C(=N)N; [H]/N=C(/c1ccc(cc1)c2ccc(cc2
    )c3cc4ccc(cc4[nH]3)/C(=N\[H])/N)\N; [N@H
    ]=C(N)c1ccc(cc1)c4ccc(c3cc2ccc(cc2n3)C(=
    [N@H])N)cc4; NC(=N)c1ccc(cc1)c2ccc(cc2)c
    3[nH]c4cc(ccc4c3)C(N)=N    		 2-(4'-carbamimidoylbiphenyl-4-yl)-1H-indole-6-carboximidamide
    17943
    D84    		 6 C31 H26 F2 N4 O4 InChI=1S/C31H26F2N4O4/c32
    -31(33)41-27-8-2-1-5-22(2
    7)18-37-26-15-20(21-11-13
    -29(38)34-17-21)10-12-25(
    26)35-28(37)19-40-24-7-3-
    6-23(16-24)36-14-4-9-30(3
    6)39/h1-3,5-8,10-13,15-17
    ,31H,4,9,14,18-19H2,(H,34
    ,38);
    DNTKSNFCNRDJAC-UHFFFAOYSA-N    		 c1ccc(c(c1)Cn2c3cc(ccc3nc2COc4cccc(c4)N5
    CCCC5=O)C6=CNC(=O)C=C6)OC(F)F; c1(cc(ccc
    1)N2CCCC2=O)OCc5n(c4cc(C3=CNC(=O)C=C3)cc
    c4n5)Cc6c(cccc6)OC(F)F; FC(F)Oc1ccccc1Cn
    2c(COc3cccc(c3)N4CCCC4=O)nc5ccc(cc25)C6=
    CNC(=O)C=C6    		 5-(1-{[2-(difluoromethoxy)phenyl]methyl}-2-{[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl}-1H-benzimidazol-6-yl)pyridin-2(1H)-one
    17944
    D85    		 1 C18 H15 Cl2 N3 O4 S2 InChI=1S/C18H15Cl2N3O4S2/
    c19-12-3-1-11(2-4-12)16-1
    7(20)28-18(22-16)23(10-9-
    15(24)25)13-5-7-14(8-6-13
    )29(21,26)27/h1-8H,9-10H2
    ,(H,24,25)(H2,21,26,27);
    CCRRLYHDIDPHEH-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(cc1)N(CCC(O)=O)c2sc(Cl
    )c(n2)c3ccc(Cl)cc3; c1cc(ccc1c2c(sc(n2)N
    (CCC(=O)O)c3ccc(cc3)S(=O)(=O)N)Cl)Cl    		 3-[[5-chloranyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(4-sulfamoylphenyl)amino]propanoic acid
    17945
    D86    		 4 C6 H14 N3 InChI=1S/C6H13N3/c7-6(8)9
    -4-2-1-3-5-9/h1-5H2,(H3,7
    ,8)/p+1;
    QUUYRYYUKNNNNS-UHFFFAOYSA-O    		 NC(=[NH2+])N1CCCCC1; C1CCN(CC1)C(=[NH2+]
    )N    		 [azanyl(piperidin-1-yl)methylidene]azanium
    17946
    D87
    CHEMBL2419475
    ZINC000096283071    		 1 C15 H16 N2 O InChI=1S/C15H16N2O/c1-2-3
    -6-10-9-12-11-7-4-5-8-13(
    11)17-15(16)14(12)18-10/h
    4-5,7-9H,2-3,6H2,1H3,(H2,
    16,17);
    TVEPYAGOSGVFCI-UHFFFAOYSA-N    		 CCCCc1oc2c(N)nc3ccccc3c2c1; CCCCc1cc2c3c
    cccc3nc(c2o1)N; n3c1ccccc1c2c(oc(c2)CCCC
    )c3N    		 2-butylfuro[2,3-c]quinolin-4-amine
    17947
    D88
    ZINC000098208784    		 0 C26 H29 Cl2 N5 O3 InChI=1S/C26H29Cl2N5O3/c1
    -32-6-8-33(9-7-32)5-4-10-
    36-23-14-21-19(13-22(23)3
    4-2)26(17(15-29)16-30-21)
    31-18-11-20(27)25(28)24(1
    2-18)35-3/h11-14,16H,4-10
    H2,1-3H3,(H,30,31);
    PQVSLWANEOVWPO-UHFFFAOYSA-N    		 CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)
    Nc4cc(c(c(c4)Cl)Cl)OC; Clc1cc(cc(OC)c1Cl
    )Nc4c(C#N)cnc3cc(OCCCN2CCN(CC2)C)c(OC)cc
    34; COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c
    (OC)cc23)C#N)cc(Cl)c1Cl    		 4-[(3,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
    17948
    D89    		 1 C22 H19 F2 N3 O4 S InChI=1S/C22H19F2N3O4S/c1
    -3-32(29,30)12-14-9-16(18
    -8-13(2)20-21(28)25-6-7-2
    7(18)20)22(26-11-14)31-19
    -5-4-15(23)10-17(19)24/h4
    -6,8-11H,3,7,12H2,1-2H3;
    HEFLLXAQDOXBPR-UHFFFAOYSA-N    		 CC[S](=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)c
    3cc(C)c4n3CC=NC4=O; CCS(=O)(=O)Cc1cc(c(n
    c1)Oc2ccc(cc2F)F)c3cc(c4n3CC=NC4=O)C    		 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(ethylsulfonylmethyl)pyridin-3-yl]-8-methyl-4H-pyrrolo[1,2-a]pyrazin-1-one
    17949
    D8A
    ZINC000078931344    		 1 C11 H21 N O2 InChI=1S/C11H21NO2/c12-10
    -8(6-9(13)11(10)14)7-4-2-
    1-3-5-7/h7-11,13-14H,1-6,
    12H2/t8-,9-,10-,11-/m1/s1;
    CZPCDIVNIKVJDW-GWOFURMSSA-N    		 C1CCC(CC1)[C@H]2C[C@H]([C@H]([C@@H]2N)O)
    O; N[C@H]1[C@H](O)[C@H](O)C[C@@H]1C2CCCC
    C2; N[CH]1[CH](O)[CH](O)C[CH]1C2CCCCC2;
    C1CCC(CC1)C2CC(C(C2N)O)O; C2C(C1C(C(C(C1
    )O)O)N)CCCC2    		 (1R,2S,3R,4R)-3-amino-4-cyclohexylcyclopentane-1,2-diol
    17950
    D8B
    CHEMBL332397
    ZINC000013487233    		 1 C15 H13 N O InChI=1S/C15H13NO/c1-12-5
    -3-7-14(16-12)10-9-13-6-4
    -8-15(11-13)17-2/h3-8,11H
    ,1-2H3;
    STDHINPODVHROK-UHFFFAOYSA-N    		 COc1cccc(c1)C#Cc2cccc(C)n2; Cc1cccc(n1)C
    #Cc2cccc(c2)OC    		 2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine
    17951
    D8C
    CHEMBL4546647    		 2 C26 H29 Cl N4 O5 S InChI=1S/C26H29ClN4O5S/c1
    -16-23(30-12-10-29(2)11-1
    3-30)7-5-19-18-8-9-31(15-
    20(18)26(33)36-24(16)19)2
    5(32)17-4-6-22(21(27)14-1
    7)28-37(3,34)35/h4-7,14,2
    8H,8-13,15H2,1-3H3;
    DHJUEJALVPLBJH-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc3C4=C(CN(CC4)C(=O)c5ccc(
    N[S](C)(=O)=O)c(Cl)c5)C(=O)Oc3c2C; Cc1c(
    ccc2c1OC(=O)C3=C2CCN(C3)C(=O)c4ccc(c(c4)
    Cl)NS(=O)(=O)C)N5CCN(CC5)C    		 N-[2-chloranyl-4-[[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxidanylidene-2,4-dihydro-1H-chromeno[3,4-c]pyridin-3-yl]carbonyl]phenyl]methanesulfonamide
    17952
    D8D
    ZINC000078931370    		 1 C14 H24 N2 O3 InChI=1S/C14H24N2O3/c1-15
    -13(17)12(10-6-3-2-4-7-10
    )16-9-5-8-11(16)14(18)19/
    h10-12H,2-9H2,1H3,(H,15,1
    7)(H,18,19)/t11-,12+/m0/s
    1;
    OCMCWMIWKWLBKH-NWDGAFQWSA-N    		 CNC(=O)[C@@H](C1CCCCC1)N2CCC[C@H]2C(=O)O
    ; CNC(=O)[C@@H](C1CCCCC1)N2CCC[C@H]2C(O)
    =O; CNC(=O)[CH](C1CCCCC1)N2CCC[CH]2C(O)=
    O; CNC(=O)C(C1CCCCC1)N2CCCC2C(=O)O; C1C(
    CCCC1)C(N2C(CCC2)C(O)=O)C(=O)NC    		 1-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-L-proline
    17953
    D8E    		 1 C26 H34 F N5 O6 InChI=1S/C26H34FN5O6/c1-1
    6-13-22(31-38-16)26(37)29
    -20-5-3-4-12-32(2)23(34)1
    1-10-19(15-33)28-25(36)21
    (30-24(20)35)14-17-6-8-18
    (27)9-7-17/h6-9,13,19-21,
    33H,3-5,10-12,14-15H2,1-2
    H3,(H,28,36)(H,29,37)(H,3
    0,35)/t19-,20-,21-/m0/s1;
    NMKVYCKPYPCEGS-ACRUOGEOSA-N    		 Cc1cc(no1)C(=O)NC2CCCCN(C(=O)CCC(NC(=O)C
    (NC2=O)Cc3ccc(cc3)F)CO)C; CN1CCCC[C@H](N
    C(=O)c2cc(C)on2)C(=O)N[C@@H](Cc3ccc(F)cc
    3)C(=O)N[C@H](CO)CCC1=O; CN1CCCC[CH](NC(
    =O)c2cc(C)on2)C(=O)N[CH](Cc3ccc(F)cc3)C(
    =O)N[CH](CO)CCC1=O; Cc1cc(no1)C(=O)N[C@H
    ]2CCCCN(C(=O)CC[C@H](NC(=O)[C@@H](NC2=O)
    Cc3ccc(cc3)F)CO)C    		 ~{N}-[(2~{S},5~{S},14~{S})-2-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-9-methyl-3,8,15-tris(oxidanylidene)-1,4,9-triazacyclopentadec-14-yl]-5-methyl-1,2-oxazole-3-carboxamide;
    LIPID FRAGMENT
    17954
    D8F
    CHEMBL3272668
    ZINC000002516161    		 24 C12 H15 N O4 InChI=1S/C12H15NO4/c1-2-3
    -4-5-12(14)17-11-8-6-10(7
    -9-11)13(15)16/h6-9H,2-5H
    2,1H3;
    OLRXUEYZKCCEKK-UHFFFAOYSA-N    		 CCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]; CCCCC
    C(=O)Oc1ccc(cc1)[N+]([O-])=O    		 (4-nitrophenyl) hexanoate
    17955
    D8G
    CHEMBL1084625
    DB07628
    ZINC000001350599    		 4 C17 H14 F N3 O S InChI=1S/C17H14FN3OS/c1-1
    0-7-14-16(23-10)12-8-19-2
    1(17(22)15(12)20(14)2)9-1
    1-5-3-4-6-13(11)18/h3-8H,
    9H2,1-2H3;
    IEWYEWDDQWYJLU-UHFFFAOYSA-N    		 Fc1ccccc1CN2N=Cc4c(C2=O)n(c3c4sc(c3)C)C;
    Cn1c2cc(C)sc2c3C=NN(Cc4ccccc4F)C(=O)c13
    ; Cc1cc2c(s1)c3c(n2C)C(=O)N(N=C3)Cc4cccc
    c4F    		 6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one
    17956
    D8H
    CHEMBL3819582
    ZINC000584905524    		 1 C17 H24 N4 O InChI=1S/C17H24N4O/c1-13-
    8-15(21-17(18)9-13)5-4-14
    -10-16(12-19-11-14)20-6-3
    -7-22-2/h8-12,20H,3-7H2,1
    -2H3,(H2,18,21);
    DFYOVMPZILDHIP-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cnc2)NCCCOC; COCCCN
    c1cncc(CCc2cc(C)cc(N)n2)c1    		 6-(2-(5-(3-methoxypropylamino)pyridin-3-yl)ethyl)-4-methylpyridin-2-amine
    17957
    D8I
    ZINC000083374113    		 1 C10 H15 N O4 S InChI=1S/C10H15NO4S/c1-15
    -10-4-2-3-9(7-10)8-11-5-6
    -16(12,13)14/h2-4,7,11H,5
    -6,8H2,1H3,(H,12,13,14);
    VKBJFTQAAOJIEB-UHFFFAOYSA-N    		 COc1cccc(c1)CNCCS(=O)(=O)O; COc1cccc(CNC
    C[S](O)(=O)=O)c1; O=S(=O)(O)CCNCc1cc(OC)
    ccc1    		 2-[(3-methoxybenzyl)amino]ethanesulfonic acid
    17958
    D8J
    ZINC000078931563    		 2 C12 H15 F N2 O3 InChI=1S/C12H15FN2O3/c13-
    8-3-1-7(2-4-8)12(17)15-5-
    10-11(16)9(14)6-18-10/h1-
    4,9-11,16H,5-6,14H2,(H,15
    ,17)/t9-,10-,11+/m1/s1;
    FDPRGBDPIJLPIW-MXWKQRLJSA-N    		 N[CH]1CO[CH](CNC(=O)c2ccc(F)cc2)[CH]1O;
    N[C@@H]1CO[C@H](CNC(=O)c2ccc(F)cc2)[C@H]
    1O; c1cc(F)ccc1C(=O)NCC2C(O)C(N)CO2; c1c
    c(ccc1C(=O)NC[C@@H]2[C@H]([C@@H](CO2)N)O
    )F; c1cc(ccc1C(=O)NCC2C(C(CO2)N)O)F    		 2-amino-1,4-anhydro-2,5-dideoxy-5-[(4-fluorobenzene-1-carbonyl)amino]-D-arabinitol
    17959
    D8K    		 1 C27 H33 F N6 O7 InChI=1S/C27H33FN6O7/c1-1
    5-11-20(33-41-15)25(38)32
    -21-13-29-27(40)22-3-2-10
    -34(22)23(36)9-8-18(14-35
    )30-24(37)19(31-26(21)39)
    12-16-4-6-17(28)7-5-16/h4
    -7,11,18-19,21-22,35H,2-3
    ,8-10,12-14H2,1H3,(H,29,4
    0)(H,30,37)(H,31,39)(H,32
    ,38)/t18-,19-,21-,22+/m0/
    s1;
    XGIISLQJIYRWPH-BLKABHOGSA-N    		 Cc1onc(c1)C(=O)N[CH]2CNC(=O)[CH]3CCCN3C(
    =O)CC[CH](CO)NC(=O)[CH](Cc4ccc(F)cc4)NC2
    =O; Cc1onc(c1)C(=O)N[C@H]2CNC(=O)[C@H]3C
    CCN3C(=O)CC[C@@H](CO)NC(=O)[C@H](Cc4ccc(
    F)cc4)NC2=O; Cc1cc(no1)C(=O)N[C@H]2CNC(=
    O)[C@H]3CCCN3C(=O)CC[C@H](NC(=O)[C@@H](N
    C2=O)Cc4ccc(cc4)F)CO; Cc1cc(no1)C(=O)NC2
    CNC(=O)C3CCCN3C(=O)CCC(NC(=O)C(NC2=O)Cc4
    ccc(cc4)F)CO    		 ~{N}-[(5~{S},8~{S},11~{S},15~{R})-8-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2,7,10,14-tetrakis(oxidanylidene)-1,6,9,13-tetrazabicyclo[13.3.0]octadecan-11-yl]-5-methyl-1,2-oxazole-3-carboxamide
    17960
    D8L    		 1 C12 H13 N O2 S InChI=1S/C12H13NO2S/c1-16
    -11(12(14)15)6-8-7-13-10-
    5-3-2-4-9(8)10/h2-5,7,11,
    13H,6H2,1H3,(H,14,15)/t11
    -/m1/s1;
    ZGMAESWNIVTLJE-LLVKDONJSA-N    		 CS[CH](Cc1c[nH]c2ccccc12)C(O)=O; CS[C@H]
    (Cc1c[nH]c2c1cccc2)C(=O)O; CS[C@H](Cc1c[
    nH]c2ccccc12)C(O)=O; CSC(Cc1c[nH]c2c1ccc
    c2)C(=O)O    		 (2R)-3-(1H-indol-3-yl)-2-methylsulfanyl-propanoic acid
    17961
    D8M
    ZINC000225394883    		 1 C13 H19 N3 O4 InChI=1S/C13H19N3O4/c14-6
    -10-13(19)12(18)9(20-10)5
    -11(17)16-7-8-3-1-2-4-15-
    8/h1-4,9-10,12-13,18-19H,
    5-7,14H2,(H,16,17)/t9-,10
    +,12-,13+/m0/s1;
    BIGFPMOCLWRIMB-JULQROHOSA-N    		 NC[CH]1O[CH](CC(=O)NCc2ccccn2)[CH](O)[CH
    ]1O; NC[C@H]1O[C@@H](CC(=O)NCc2ccccn2)[C
    @H](O)[C@@H]1O; c1ccnc(c1)CNC(=O)CC2C(C(
    C(O2)CN)O)O; c1ccnc(c1)CNC(=O)C[C@H]2[C@
    @H]([C@@H]([C@H](O2)CN)O)O; OC2C(CC(=O)N
    Cc1ccccn1)OC(C2O)CN    		 2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yl]-N-(pyridin-2-ylmethyl)acetamide
    17962
    D8N    		 0 C11 H12 N2 O2 InChI=1S/C11H12N2O2/c1-8(
    14)13-10-4-2-9(3-5-10)11-
    6-7-12-15-11/h2-5,7,11H,6
    H2,1H3,(H,13,14)/t11-/m1/
    s1;
    NXJZQAOQHFVDJW-LLVKDONJSA-N    		 CC(=O)Nc1ccc(cc1)[CH]2CC=NO2; CC(=O)Nc1c
    cc(cc1)C2CC=NO2; CC(=O)Nc1ccc(cc1)[C@H]2
    CC=NO2    		 ~{N}-[4-[(5~{R})-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanamide
    17963
    D8P
    ZINC000225395158    		 1 C12 H19 N3 O InChI=1S/C12H19N3O/c1-9-3
    -4-10-7-13-6-5-11(8-16)15
    (2)12(10)14-9/h3-4,11,13,
    16H,5-8H2,1-2H3/t11-/m0/s
    1;
    SQWOYWAMWYZLDY-NSHDSACASA-N    		 CN1[CH](CO)CCNCc2ccc(C)nc12; CN1[C@H](CO
    )CCNCc2ccc(C)nc12; Cc1ccc2c(n1)N(C(CCNC2
    )CO)C; c21CNCCC(N(c1nc(cc2)C)C)CO; Cc1cc
    c2c(n1)N([C@@H](CCNC2)CO)C    		 [(2S)-1,9-dimethyl-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
    17964
    D8Q    		 2 C9 H13 N3 O2 InChI=1S/C9H13N3O2/c1-12-
    6-7(2-3-8(12)13)9(14)11-5
    -4-10/h2-3,6H,4-5,10H2,1H
    3,(H,11,14);
    MBASUXNNJWJUFS-UHFFFAOYSA-N    		 CN1C=C(C=CC1=O)C(=O)NCCN ~{N}-(2-azanylethyl)-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
    17965
    D8R    		 0 C9 H18 N2 O4 InChI=1S/C9H18N2O4/c1-6(1
    2)8(13)11-5-3-2-4-7(10)9(
    14)15/h6-7,12H,2-5,10H2,1
    H3,(H,11,13)(H,14,15)/t6-
    ,7+/m1/s1;
    TVFTZQHBUQYHFH-RQJHMYQMSA-N    		 C[CH](O)C(=O)NCCCC[CH](N)C(O)=O; C[C@@H]
    (O)C(=O)NCCCC[C@H](N)C(O)=O; CC(C(=O)NCC
    CCC(C(=O)O)N)O; C[C@H](C(=O)NCCCC[C@@H](
    C(=O)O)N)O    		 (2~{S})-2-azanyl-6-[[(2~{R})-2-oxidanylpropanoyl]amino]hexanoic acid
    17966
    D8S
    ZINC000000068795    		 1 C13 H8 O2 S InChI=1S/C13H8O2S/c14-13(
    15)11-7-9-6-5-8-3-1-2-4-1
    0(8)12(9)16-11/h1-7H,(H,1
    4,15);
    KRSFUJUZIQCOHU-UHFFFAOYSA-N    		 c1ccc2c(c1)ccc3c2sc(c3)C(=O)O; OC(=O)c1s
    c2c(ccc3ccccc23)c1    		 benzo[g][1]benzothiole-2-carboxylic acid
    17967
    D8T
    ZINC000000895294    		 4 C5 H10 O6 InChI=1S/C5H10O6/c6-1-2(7
    )3(8)4(9)5(10)11/h2-4,6-9
    H,1H2,(H,10,11)/t2-,3-,4+
    /m1/s1;
    QXKAIJAYHKCRRA-JJYYJPOSSA-N    		 C(C(C(C(C(=O)O)O)O)O)O; OC[C@@H](O)[C@@H
    ](O)[C@H](O)C(O)=O; C([C@H]([C@H]([C@@H]
    (C(=O)O)O)O)O)O; OC[CH](O)[CH](O)[CH](O)
    C(O)=O; O=C(O)C(O)C(O)C(O)CO    		 D-arabinonic acid
    17968
    D8U    		 5 D InChI=1S/p+1/i/hD;
    GPRLSGONYQIRFK-DYCDLGHISA-N    		 [2H+] deuterium(1+)
    17969
    D8V
    ZINC000225471406    		 2 C13 H19 N3 O S InChI=1S/C13H19N3OS/c1-3-
    8-16(2)9-12-15-11(10-18-1
    2)13(17)4-6-14-7-5-13/h1,
    10,14,17H,4-9H2,2H3;
    NZKQXJFLCYAWDP-UHFFFAOYSA-N    		 CN(CC#C)Cc1nc(cs1)C2(CCNCC2)O; C(N(C)CC#
    C)c2nc(C1(CCNCC1)O)cs2; CN(CC#C)Cc1scc(n
    1)C2(O)CCNCC2    		 4-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-4-yl)piperidin-4-ol
    17970
    D8W
    CHEMBL73962
    DB07050
    ZINC000004194731    		 9 C8 H8 N4 O4 S3 InChI=1S/C8H8N4O4S3/c9-18
    (13,14)8-11-10-7(17-8)12-
    19(15,16)6-4-2-1-3-5-6/h1
    -5H,(H,10,12)(H2,9,13,14);
    PWDGTQXZLNDOKS-UHFFFAOYSA-N    		 N[S](=O)(=O)c1sc(N[S](=O)(=O)c2ccccc2)nn
    1; O=S(=O)(c1nnc(s1)NS(=O)(=O)c2ccccc2)N
    ; c1ccc(cc1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)
    N    		 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide
    17971
    D8X
    ZINC000098208785    		 2 C8 H17 O8 P InChI=1S/C8H17O8P/c1-5(2)
    3-6(9)8(11,12)7(10)4-16-1
    7(13,14)15/h5,7,10-12H,3-
    4H2,1-2H3,(H2,13,14,15)/t
    7-/m0/s1;
    JMUSONIELWHGQU-ZETCQYMHSA-N    		 CC(C)CC(=O)C(C(COP(=O)(O)O)O)(O)O; CC(C)
    CC(=O)C(O)(O)[CH](O)CO[P](O)(O)=O; O=P(O
    CC(O)C(O)(O)C(=O)CC(C)C)(O)O; CC(C)CC(=O
    )C(O)(O)[C@@H](O)CO[P](O)(O)=O; CC(C)CC(
    =O)C([C@H](COP(=O)(O)O)O)(O)O    		 (2S)-2,3,3-trihydroxy-6-methyl-4-oxoheptyl dihydrogen phosphate
    17972
    D8Y
    CHEMBL575232    		 2 C13 H13 Cl N2 InChI=1S/C13H13ClN2/c14-1
    2-5-1-3-10(9-12)6-7-11-4-
    2-8-16-13(11)15/h1-5,8-9H
    ,6-7H2,(H2,15,16);
    XJCJGDOLNLEZIY-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)CCc2cccnc2N; Nc1ncccc1CCc2
    cccc(Cl)c2    		 3-[2-(3-chlorophenyl)ethyl]pyridin-2-amine
    17973
    D8Z
    CHEMBL566534
    DB06697
    ZINC000014263142    		 1 C16 H26 O5 InChI=1S/C16H26O5/c1-9-5-
    6-12-10(2)13(17-4)18-14-1
    6(12)11(9)7-8-15(3,19-14)
    20-21-16/h9-14H,5-8H2,1-4
    H3/t9-,10-,11+,12+,13+,14
    -,15-,16-/m1/s1;
    SXYIRMFQILZOAM-HVNFFKDJSA-N    		 CO[CH]1O[CH]2O[C]3(C)CC[CH]4[CH](C)CC[CH
    ]([CH]1C)[C]24OO3; C[C@@H]1CC[C@H]2[C@H]
    ([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO
    4)C)OC)C; CC1CCC2C(C(OC3C24C1CCC(O3)(OO4
    )C)OC)C; CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@
    H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3    		 Artemether
    17974
    D90
    CHEMBL1761615
    ZINC000071329918    		 1 C23 H20 Cl N5 O2 S InChI=1S/C23H20ClN5O2S/c1
    -29-9-8-18-20(12-29)32-23
    (28-18)22(31)27-17-5-3-2-
    4-16(17)26-21(30)19-11-13
    -10-14(24)6-7-15(13)25-19
    /h2-7,10-11,25H,8-9,12H2,
    1H3,(H,26,30)(H,27,31);
    HLZHKMHNSZRIOD-UHFFFAOYSA-N    		 CN1CCc2c(sc(n2)C(=O)Nc3ccccc3NC(=O)c4cc5
    cc(ccc5[nH]4)Cl)C1; Clc1cc2cc(nc2cc1)C(=
    O)Nc3ccccc3NC(=O)c4nc5c(s4)CN(CC5)C; CN1
    CCc2nc(sc2C1)C(=O)Nc3ccccc3NC(=O)c4[nH]c
    5ccc(Cl)cc5c4; C[N@@]1CCc2c(sc(n2)C(=O)N
    c3ccccc3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C1    		 N-(2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}phenyl)-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
    17975
    D91
    DB04673
    ZINC000039691358    		 1 C26 H27 Cl N6 O3 S InChI=1S/C26H27ClN6O3S/c1
    -17(2)11-22-16-32(37(35,3
    6)24-13-19-12-21(27)3-4-2
    3(19)31-24)9-10-33(22)26(
    34)25-29-14-20(15-30-25)1
    8-5-7-28-8-6-18/h3-8,12-1
    5,17,22,31H,9-11,16H2,1-2
    H3/t22-/m1/s1;
    JUUFKVAFKAKWRV-JOCHJYFZSA-N    		 CC(C)CC1CN(CCN1C(=O)c2ncc(cn2)c3ccncc3)S
    (=O)(=O)c4cc5cc(ccc5[nH]4)Cl; CC(C)C[CH]
    1CN(CCN1C(=O)c2ncc(cn2)c3ccncc3)[S](=O)(
    =O)c4[nH]c5ccc(Cl)cc5c4; O=S(=O)(c2cc1cc
    (Cl)ccc1n2)N5CCN(C(=O)c4ncc(c3ccncc3)cn4
    )C(CC(C)C)C5; CC(C)C[C@@H]1C[N@](CCN1C(=
    O)c2ncc(cn2)c3ccncc3)S(=O)(=O)c4cc5cc(cc
    c5[nH]4)Cl; CC(C)C[C@@H]1CN(CCN1C(=O)c2n
    cc(cn2)c3ccncc3)[S](=O)(=O)c4[nH]c5ccc(C
    l)cc5c4    		 5-CHLORO-2-({3-ISOBUTYL-4-[(5-PYRIDIN-4-YLPYRIMIDIN-2-YL)CARBONYL]PIPERAZIN-1-YL}SULFONYL)-1H-INDOLE;
    4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE
    17976
    D92
    CHEMBL245678
    DB07629
    ZINC000016051975    		 1 C23 H26 Cl N5 O2 S InChI=1S/C23H26ClN5O2S/c1
    -29-9-8-18-20(12-29)32-23
    (28-18)22(31)27-17-5-3-2-
    4-16(17)26-21(30)19-11-13
    -10-14(24)6-7-15(13)25-19
    /h6-7,10-11,16-17,25H,2-5
    ,8-9,12H2,1H3,(H,26,30)(H
    ,27,31)/t16-,17+/m0/s1;
    ARPFWVKYXJZULB-DLBZAZTESA-N    		 CN1CCc2c(sc(n2)C(=O)NC3CCCCC3NC(=O)c4cc5
    cc(ccc5[nH]4)Cl)C1; CN1CCc2nc(sc2C1)C(=O
    )N[CH]3CCCC[CH]3NC(=O)c4[nH]c5ccc(Cl)cc5
    c4; Clc1cc2cc(nc2cc1)C(=O)NC5CCCCC5NC(=O
    )c3nc4c(s3)CN(CC4)C; C[N@@]1CCc2c(sc(n2)
    C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c4cc5cc(cc
    c5[nH]4)Cl)C1; CN1CCc2nc(sc2C1)C(=O)N[C@
    @H]3CCCC[C@@H]3NC(=O)c4[nH]c5ccc(Cl)cc5c
    4    		 N-((1R,2S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE;
    (-)-CIS-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-N2-[(5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]-1,2-CYCLOHEXANEDIAMINE
    17977
    D93
    CHEMBL391805
    DB07630
    ZINC000016051976    		 1 C23 H26 Cl N5 O2 S InChI=1S/C23H26ClN5O2S/c1
    -29-9-8-18-20(12-29)32-23
    (28-18)22(31)27-17-5-3-2-
    4-16(17)26-21(30)19-11-13
    -10-14(24)6-7-15(13)25-19
    /h6-7,10-11,16-17,25H,2-5
    ,8-9,12H2,1H3,(H,26,30)(H
    ,27,31)/t16-,17-/m1/s1;
    ARPFWVKYXJZULB-IAGOWNOFSA-N    		 CN1CCc2c(sc(n2)C(=O)NC3CCCCC3NC(=O)c4cc5
    cc(ccc5[nH]4)Cl)C1; CN1CCc2nc(sc2C1)C(=O
    )N[CH]3CCCC[CH]3NC(=O)c4[nH]c5ccc(Cl)cc5
    c4; Clc1cc2cc(nc2cc1)C(=O)NC5CCCCC5NC(=O
    )c3nc4c(s3)CN(CC4)C; CN1CCc2nc(sc2C1)C(=
    O)N[C@@H]3CCCC[C@H]3NC(=O)c4[nH]c5ccc(Cl
    )cc5c4; C[N@@]1CCc2c(sc(n2)C(=O)N[C@@H]3
    CCCC[C@H]3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C1    		 N-((1R,2R)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE;
    TRANS-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-N2-[(5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]-1,2-CYCLOHEXANEDIAMINE
    17978
    D94
    CHEMBL249295    		 1 C30 H31 N7 InChI=1S/C30H31N7/c1-35-1
    3-15-36(16-14-35)24-17-23
    (18-24)30-34-27(28-29(31)
    32-11-12-37(28)30)22-8-7-
    21-9-10-25(33-26(21)19-22
    )20-5-3-2-4-6-20/h2-12,19
    ,23-24H,13-18H2,1H3,(H2,3
    1,32)/t23-,24+;
    PDJARQSWGDDFHH-PSWAGMNNSA-N    		 CN1CCN(CC1)[C@H]2C[C@H](C2)c3nc(c4ccc5cc
    c(nc5c4)c6ccccc6)c7n3ccnc7N; CN1CCN(CC1)
    [CH]2C[CH](C2)c3nc(c4ccc5ccc(nc5c4)c6ccc
    cc6)c7n3ccnc7N; CN1CCN(CC1)C2CC(C2)c3nc(
    c4n3ccnc4N)c5ccc6ccc(nc6c5)c7ccccc7; n2c
    1cc(ccc1ccc2c3ccccc3)c5nc(n4ccnc(N)c45)C
    7CC(N6CCN(CC6)C)C7    		 3-[cis-3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
    17979
    D95
    CHEMBL361497
    DB09274
    ZINC000014096305    		 2 C19 H28 O8 InChI=1S/C19H28O8/c1-10-4
    -5-13-11(2)16(23-15(22)7-
    6-14(20)21)24-17-19(13)12
    (10)8-9-18(3,25-17)26-27-
    19/h10-13,16-17H,4-9H2,1-
    3H3,(H,20,21)/t10-,11-,12
    +,13+,16-,17-,18-,19-/m1/
    s1;
    FIHJKUPKCHIPAT-AHIGJZGOSA-N    		 C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@
    ]24[C@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O
    )C; C[CH]1CC[CH]2[CH](C)[CH](O[CH]3O[C]4
    (C)CC[CH]1[C]23OO4)OC(=O)CCC(O)=O; CC1CC
    C2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O
    )O)C; C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[
    C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4)OC(=
    O)CCC(O)=O    		 Artesunate
    17980
    D96    		 9 C19 H19 N5 O6 InChI=1S/C19H19N5O6/c20-1
    9-23-15-14(17(28)24-19)11
    (8-21-15)7-9-1-3-10(4-2-9
    )16(27)22-12(18(29)30)5-6
    -13(25)26/h1-4,8,12H,5-7H
    2,(H,22,27)(H,25,26)(H,29
    ,30)(H4,20,21,23,24,28)/t
    12-/m1/s1;
    VDHBMZRBPMTLGE-GFCCVEGCSA-N    		 NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)N[CH](CCC(
    O)=O)C(O)=O)c2C(=O)N1; N=2c1ncc(c1C(NC=2
    N)=O)Cc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O;
    c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O
    )NC(CCC(=O)O)C(=O)O; NC1=Nc2[nH]cc(Cc3cc
    c(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)c2C(=O
    )N1; c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)
    C(=O)N[C@H](CCC(=O)O)C(=O)O    		 N-{4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}-D-glutamic acid
    17981
    D97
    ZINC000012483987    		 2 C20 H25 N3 O4 InChI=1S/C20H25N3O4/c24-1
    9-17(22-11-13-9-14-3-1-2-
    4-15(14)21-10-13)16-12-26
    -20(27-16)18(19)23-5-7-25
    -8-6-23/h1-4,9-10,16-20,2
    2,24H,5-8,11-12H2/t16-,17
    -,18-,19+,20-/m1/s1;
    BOMGHVJKULNWEW-LTFPLMDUSA-N    		 c1ccc2c(c1)cc(cn2)CN[C@@H]3[C@H]4CO[C@H]
    (O4)[C@@H]([C@H]3O)N5CCOCC5; O[CH]1[CH](
    NCc2cnc3ccccc3c2)[CH]4CO[CH](O4)[CH]1N5C
    COCC5; c1ccc2c(c1)cc(cn2)CNC3C4COC(O4)C(
    C3O)N5CCOCC5; O[C@H]1[C@H](NCc2cnc3ccccc
    3c2)[C@H]4CO[C@H](O4)[C@@H]1N5CCOCC5; O5
    CCN(C3C4OCC(C(NCc1cc2c(nc1)cccc2)C3O)O4)
    CC5    		 (1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(quinolin-3-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
    17982
    D98
    ZINC000095920751    		 0 C21 H18 N6 O InChI=1S/C21H18N6O/c22-19
    (23)13-6-8-16-17(9-13)27-
    21(26-16)12-3-1-11(2-4-12
    )15-7-5-14(20(24)25)10-18
    (15)28/h1-10,28H,(H3,22,2
    3)(H3,24,25)(H,26,27);
    VYJOWVQQJBILOA-UHFFFAOYSA-N    		 NC(=N)c1ccc(c(O)c1)c2ccc(cc2)c3[nH]c4ccc
    (cc4n3)C(N)=N; c1cc(ccc1c2ccc(cc2O)C(=N)
    N)c3[nH]c4ccc(cc4n3)C(=N)N; n2c1cc(ccc1n
    c2c4ccc(c3ccc(C(=[N@H])N)cc3O)cc4)C(=[N@
    H])N; [H]/N=C(/c1ccc2c(c1)nc([nH]2)c3ccc
    (cc3)c4ccc(cc4O)/C(=N/[H])/N)\N    		 2-(4'-CARBAMIMIDOYL-2'-HYDROXYBIPHENYL-4-YL)-1H-BENZIMIDAZOLE-5-CARBOXIMIDAMIDE
    17983
    D99
    ZINC000066079324    		 1 C28 H34 Cl2 N2 O5 InChI=1S/C28H34Cl2N2O5/c1
    -28(2,3)17-32(25(34)13-12
    -24(33)31-14-6-7-18(16-31
    )27(36)37)23-11-10-19(29)
    15-21(23)26(35)20-8-4-5-9
    -22(20)30/h4-5,8-11,15,18
    ,26,35H,6-7,12-14,16-17H2
    ,1-3H3,(H,36,37)/t18-,26-
    /m1/s1;
    SGSZXPGOMQXFLD-WXTAPIANSA-N    		 CC(C)(C)CN(c1ccc(cc1C(c2ccccc2Cl)O)Cl)C(
    =O)CCC(=O)N3CCCC(C3)C(=O)O; CC(C)(C)CN(C
    (=O)CCC(=O)N1CCC[C@H](C1)C(O)=O)c2ccc(Cl
    )cc2[C@H](O)c3ccccc3Cl; CC(C)(C)CN(c1ccc
    (cc1[C@@H](c2ccccc2Cl)O)Cl)C(=O)CCC(=O)N
    3CCC[C@H](C3)C(=O)O; CC(C)(C)CN(C(=O)CCC
    (=O)N1CCC[CH](C1)C(O)=O)c2ccc(Cl)cc2[CH]
    (O)c3ccccc3Cl; O=C(N1CCCC(C(=O)O)C1)CCC(
    =O)N(c2ccc(Cl)cc2C(O)c3ccccc3Cl)CC(C)(C)
    C    		 (3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid
    17984
    D9A
    ZINC000098208786    		 1 C28 H33 Cl N2 O9 InChI=1S/C28H33ClN2O9/c1-
    28(2,3)14-31-19-10-9-15(2
    9)11-17(19)24(16-7-6-8-20
    (38-4)25(16)39-5)40-21(26
    (31)35)13-22(32)30-18(27(
    36)37)12-23(33)34/h6-11,1
    8,21,24H,12-14H2,1-5H3,(H
    ,30,32)(H,33,34)(H,36,37)
    /t18-,21+,24+/m0/s1;
    RKWDCULOIHHIST-SNYIIPAISA-N    		 COc1cccc([CH]2O[CH](CC(=O)N[CH](CC(O)=O)
    C(O)=O)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc23)c1
    OC; CC(C)(C)CN1c2ccc(cc2[C@H](O[C@@H](C1
    =O)CC(=O)N[C@@H](CC(=O)O)C(=O)O)c3cccc(c
    3OC)OC)Cl; O=C(O)C(NC(=O)CC2OC(c1c(ccc(C
    l)c1)N(C2=O)CC(C)(C)C)c3cccc(OC)c3OC)CC(
    =O)O; COc1cccc([C@H]2O[C@H](CC(=O)N[C@@H
    ](CC(O)=O)C(O)=O)C(=O)N(CC(C)(C)C)c3ccc(
    Cl)cc23)c1OC; CC(C)(C)CN1c2ccc(cc2C(OC(C
    1=O)CC(=O)NC(CC(=O)O)C(=O)O)c3cccc(c3OC)
    OC)Cl    		 N-{[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid
    17985
    D9B    		 1 C18 H20 N4 O4 InChI=1S/C18H20N4O4/c1-20
    (2)8-9-22-14-10-13(5-6-15
    (14)26-18(22)25)19-17(24)
    12-4-7-16(23)21(3)11-12/h
    4-7,10-11H,8-9H2,1-3H3,(H
    ,19,24);
    RMQWPQCQFPMELT-UHFFFAOYSA-N    		 CN(C)CCN1C(=O)Oc2ccc(NC(=O)C3=CN(C)C(=O)
    C=C3)cc12; CN1C=C(C=CC1=O)C(=O)Nc2ccc3c(
    c2)N(C(=O)O3)CCN(C)C    		 ~{N}-[3-[2-(dimethylamino)ethyl]-2-oxidanylidene-1,3-benzoxazol-5-yl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
    17986
    D9C    		 1 C20 H19 N O5 InChI=1S/C20H19NO5/c1-5-2
    5-19-15(24-4)8-6-11-10-13
    -16-12(20(22)21(13)2)7-9-
    14(23-3)18(16)26-17(11)19
    /h6-10H,5H2,1-4H3;
    GXNVVSKRYGROPO-UHFFFAOYSA-N    		 CCOc1c(OC)ccc2C=C3N(C)C(=O)c4ccc(OC)c(Oc
    12)c34; CCOc1c(ccc2c1Oc3c(ccc4c3C(=C2)N(
    C4=O)C)OC)OC    		 4-ethoxy-5,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one
    17987
    D9D    		 2 C16 H24 N2 O6 InChI=1S/C16H24N2O6/c19-8
    -11-2-1-10(23-11)7-17-13-
    12-9-22-16(24-12)14(15(13
    )20)18-3-5-21-6-4-18/h1-2
    ,12-17,19-20H,3-9H2/t12-,
    13-,14-,15+,16-/m1/s1;
    QPKSUNGYGHKTGL-DGXTUMSLSA-N    		 c1cc(oc1CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]
    ([C@H]2O)N4CCOCC4)CO; OCc1oc(CN[CH]2[CH]
    3CO[CH](O3)[CH]([CH]2O)N4CCOCC4)cc1; OC2
    C(C3COC(C2N1CCOCC1)O3)NCc4oc(CO)cc4; c1c
    c(oc1CNC2C3COC(O3)C(C2O)N4CCOCC4)CO; OCc
    1oc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@
    H]2O)N4CCOCC4)cc1    		 (1S,2S,3S,4R,5R)-2-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-4-(morpholin-4-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
    17988
    D9F    		 2 C24 H34 O5 InChI=1S/C24H34O5/c1-20-1
    3-7-3-2-4-8-16-22(26)19-2
    3(27)17-11-5-9-14-21(25)1
    5-10-6-12-18-24(28)29-20/
    h2,4-6,8-12,14,16,18,20-2
    3,25-27H,3,7,13,15,17,19H
    2,1H3/b4-2+,10-6+,11-5+,1
    4-9+,16-8-,18-12-/t20-,21
    -,22+,23+/m1/s1;
    XXDIJWSZFWZBRM-LZAGWGSOSA-N    		 C[C@@H]1CCC/C=C/C=C\[C@@H](C[C@H](C/C=C/
    C=C/[C@H](C/C=C/C=C\C(=O)O1)O)O)O; CC1CC
    CC=CC=CC(CC(CC=CC=CC(CC=CC=CC(=O)O1)O)O)
    O; C[CH]1CCCC=CC=C[CH](O)C[CH](O)CC=CC=C
    [CH](O)CC=CC=CC(=O)O1; C[C@@H]1CCC\C=C\C
    =C/[C@H](O)C[C@@H](O)C\C=C\C=C\[C@@H](O)
    C\C=C\C=C/C(=O)O1    		 (3~{Z},5~{E},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-8,14,16-tris(oxidanyl)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
    17989
    D9G
    CHEMBL1232088
    DB07631    		 3 C16 H33 N O2 InChI=1S/C16H33NO2/c1-4-5
    -6-7-8-9-10-11-12-13-14-1
    7(2,3)15-16(18)19/h4-15H2
    ,1-3H3;
    DVEKCXOJTLDBFE-UHFFFAOYSA-N    		 CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]; CCCCCC
    CCCCCC[N+](C)(C)CC([O-])=O; [O-]C(=O)C[N
    +](CCCCCCCCCCCC)(C)C    		 N-DODECYL-N,N-DIMETHYLGLYCINATE
    17990
    D9H
    CHEMBL1738787
    ZINC000066165956    		 1 C11 H13 Cl N6 O3 S InChI=1S/C11H13ClN6O3S/c1
    2-9-16-10(14-5-6-19)18-11
    (17-9)15-7-1-3-8(4-2-7)22
    (13,20)21/h1-4,19H,5-6H2,
    (H2,13,20,21)(H2,14,15,16
    ,17,18);
    QZIFPRRIFLBFHT-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc
    1; Clc1nc(nc(n1)NCCO)Nc2ccc(cc2)S(=O)(=O
    )N; c1cc(ccc1Nc2nc(nc(n2)Cl)NCCO)S(=O)(=
    O)N    		 4-({4-chloro-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonamide
    17991
    D9I    		 1 C16 H19 N3 O6 S2 InChI=1S/C16H19N3O6S2/c1-
    3-25-15(22)14-10(2)18-16(
    26-14)19(9-8-13(20)21)11-
    4-6-12(7-5-11)27(17,23)24
    /h4-7H,3,8-9H2,1-2H3,(H,2
    0,21)(H2,17,23,24);
    OEIHDHZLMSNYJC-UHFFFAOYSA-N    		 CCOC(=O)c1c(nc(s1)N(CCC(=O)O)c2ccc(cc2)S
    (=O)(=O)N)C; CCOC(=O)c1sc(nc1C)N(CCC(O)=
    O)c2ccc(cc2)[S](N)(=O)=O    		 3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoic acid
    17992
    D9J
    CHEMBL5206873    		 1 C24 H19 Cl2 F5 N6 O4 InChI=1S/C24H19Cl2F5N6O4/
    c1-9-32-23(37(34-9)16-6-1
    1(25)2-3-12(16)24(29,30)3
    1)22-21(40)19(20(39)17(8-
    38)41-22)36-7-15(33-35-36
    )10-4-13(27)18(26)14(28)5
    -10/h2-7,17,19-22,38-40H,
    8H2,1H3/t17-,19+,20+,21-,
    22-/m1/s1;
    OBZWBMTWYDLHBX-WHCFWRGISA-N    		 Cc1nc(n(n1)c2cc(ccc2C(F)(F)F)Cl)[C@H]3[C
    @@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)
    c5cc(c(c(c5)F)Cl)F)O; Cc1nn(c(n1)[CH]2O[
    CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(
    F)c(Cl)c(F)c4)c5cc(Cl)ccc5C(F)(F)F; Cc1n
    c(n(n1)c2cc(ccc2C(F)(F)F)Cl)C3C(C(C(C(O3
    )CO)O)n4cc(nn4)c5cc(c(c(c5)F)Cl)F)O; Cc1
    nn(c(n1)[C@@H]2O[C@H](CO)[C@H](O)[C@@H](
    [C@H]2O)n3cc(nn3)c4cc(F)c(Cl)c(F)c4)c5cc
    (Cl)ccc5C(F)(F)F    		 (2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
    17993
    D9K    		 1 C11 H16 N2 O2 S InChI=1S/C11H16N2O2S/c1-9
    -11(5-2-6-12-9)13-10-4-3-
    7-16(14,15)8-10/h2,5-6,10
    ,13H,3-4,7-8H2,1H3/t10-/m
    0/s1;
    UTGFIRRMSACIPX-JTQLQIEISA-N    		 Cc1ncccc1N[CH]2CCC[S](=O)(=O)C2; Cc1nccc
    c1N[C@H]2CCC[S](=O)(=O)C2; Cc1c(cccn1)N[
    C@H]2CCCS(=O)(=O)C2; Cc1c(cccn1)NC2CCCS(
    =O)(=O)C2    		 ~{N}-[(3~{S})-1,1-bis(oxidanylidene)thian-3-yl]-2-methyl-pyridin-3-amine
    17994
    D9L
    ZINC000238090431    		 1 C8 H13 N O4 S InChI=1S/C8H13NO4S/c1-6(1
    0)9-4-5-14-8(13)3-2-7(11)
    12/h2-5H2,1H3,(H,9,10)(H,
    11,12);
    CFWQREQCJRMMCP-UHFFFAOYSA-N    		 CC(=O)NCCSC(=O)CCC(O)=O; CC(=O)NCCSC(=O)
    CCC(=O)O    		 4-(2-acetamidoethylsulfanyl)-4-oxidanylidene-butanoic acid
    17995
    D9M
    ZINC000012484038    		 1 C16 H23 N3 O4 InChI=1S/C16H23N3O4/c20-1
    5-13(18-9-11-1-3-17-4-2-1
    1)12-10-22-16(23-12)14(15
    )19-5-7-21-8-6-19/h1-4,12
    -16,18,20H,5-10H2/t12-,13
    -,14-,15+,16-/m1/s1;
    RCXMXLJCXLGFHQ-DGXTUMSLSA-N    		 c1cnccc1CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]
    ([C@H]2O)N4CCOCC4; O[C@H]1[C@H](NCc2ccnc
    c2)[C@H]3CO[C@H](O3)[C@@H]1N4CCOCC4; O[C
    H]1[CH](NCc2ccncc2)[CH]3CO[CH](O3)[CH]1N
    4CCOCC4; O1CCN(CC1)C3C4OCC(C(NCc2ccncc2)
    C3O)O4; c1cnccc1CNC2C3COC(O3)C(C2O)N4CCO
    CC4    		 (1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(pyridin-4-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
    17996
    D9N
    CHEMBL4168454    		 2 C28 H26 N2 O6 S2 InChI=1S/C28H26N2O6S2/c1-
    3-38(33,34)23-12-8-19(9-1
    3-23)15-25(31)30-26-16-22
    (18-37-26)24-5-4-14-29-27
    (24)36-17-20-6-10-21(11-7
    -20)28(32)35-2/h4-14,16,1
    8H,3,15,17H2,1-2H3,(H,30,
    31);
    QOZJVJXEWQEQGR-UHFFFAOYSA-N    		 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3c
    ccnc3OCc4ccc(cc4)C(=O)OC; CC[S](=O)(=O)c
    1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4ccc(cc4
    )C(=O)OC)cc1    		 methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate
    17997
    D9O    		 1 C28 H38 O8 InChI=1S/C28H38O8/c1-22-1
    3-7-3-2-4-8-14-23(29)21-2
    4(30)15-9-5-10-16-25(36-2
    8(34)20-19-26(31)32)17-11
    -6-12-18-27(33)35-22/h2,4
    -6,8-12,14,16,18,22-25,29
    -30H,3,7,13,15,17,19-21H2
    ,1H3,(H,31,32)/b4-2+,9-5+
    ,11-6-,14-8-,16-10+,18-12
    +/t22-,23+,24+,25-/m1/s1;
    QPJULYYJHQTWML-RJAZCIHLSA-N    		 CC1CCCC=CC=CC(CC(CC=CC=CC(CC=CC=CC(=O)O1
    )OC(=O)CCC(=O)O)O)O; C[C@@H]1CCC/C=C/C=C
    \[C@@H](C[C@H](C/C=C/C=C/[C@H](C/C=C\C=C
    \C(=O)O1)OC(=O)CCC(=O)O)O)O; C[C@@H]1CCC
    \C=C\C=C/[C@H](O)C[C@@H](O)C\C=C\C=C\[C@
    H](C/C=C\C=C\C(=O)O1)OC(=O)CCC(O)=O; C[C
    H]1CCCC=CC=C[CH](O)C[CH](O)CC=CC=C[CH](C
    C=CC=CC(=O)O1)OC(=O)CCC(O)=O    		 4-[[(3~{E},5~{Z},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-14,16-bis(oxidanyl)-2-oxidanylidene-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxidanylidene-butanoic acid
    17998
    D9P
    ZINC000584905528    		 4 C26 H26 N2 O2 InChI=1S/C26H26N2O2/c1-16
    -22(28-26(30)27-16)8-3-2-
    4-9-23(29)20-14-12-19-11-
    10-17-6-5-7-18-13-15-21(2
    0)25(19)24(17)18/h5-7,10-
    16,22H,2-4,8-9H2,1H3,(H2,
    27,28,30)/t16-,22+/m0/s1;
    GEJQOLRONNVYHQ-KSFYIVLOSA-N    		 C[CH]1NC(=O)N[CH]1CCCCCC(=O)c2ccc3ccc4cc
    cc5ccc2c3c45; C[C@@H]1NC(=O)N[C@@H]1CCCC
    CC(=O)c2ccc3ccc4cccc5ccc2c3c45; CC1C(NC(
    =O)N1)CCCCCC(=O)c2ccc3ccc4cccc5c4c3c2cc5
    ; C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)c2ccc3
    ccc4cccc5c4c3c2cc5; O=C(c1ccc4c2c1ccc3c2
    c(ccc3)cc4)CCCCCC5NC(NC5C)=O    		 1-desthiobiotinylpyrene
    17999
    D9Q    		 2 C13 H19 N3 O2 InChI=1S/C13H19N3O2/c1-15
    -10-11(4-5-12(15)17)13(18
    )14-6-9-16-7-2-3-8-16/h4-
    5,10H,2-3,6-9H2,1H3,(H,14
    ,18);
    BHVHUAARAHRDNS-UHFFFAOYSA-N    		 CN1C=C(C=CC1=O)C(=O)NCCN2CCCC2 1-methyl-6-oxidanylidene-~{N}-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
    18000
    D9S
    ZINC000012482038    		 2 C23 H29 N5 O2 S InChI=1S/C23H29N5O2S/c1-2
    8(15-17-5-3-2-4-6-17)16-2
    1-13-20(27-30-21)11-19-14
    -24-8-7-18(19)12-22(29)26
    -23-25-9-10-31-23/h2-6,9-
    10,13,18-19,24H,7-8,11-12
    ,14-16H2,1H3,(H,25,26,29)
    /t18-,19-/m0/s1;
    UCRRMFAAQQXDGH-OALUTQOASA-N    		 CN(Cc1onc(C[CH]2CNCC[CH]2CC(=O)Nc3sccn3)
    c1)Cc4ccccc4; CN(Cc1onc(C[C@H]2CNCC[C@H]
    2CC(=O)Nc3sccn3)c1)Cc4ccccc4; CN(Cc1cccc
    c1)Cc2cc(no2)CC3CNCCC3CC(=O)Nc4nccs4; c1
    cc(ccc1)CN(Cc2cc(no2)CC3CNCCC3CC(Nc4nccs
    4)=O)C; CN(Cc1ccccc1)Cc2cc(no2)C[C@H]3CN
    CC[C@H]3CC(=O)Nc4nccs4    		 2-{(3R,4S)-3-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)methyl]piperidin-4-yl}-N-(1,3-thiazol-2-yl)acetamide
    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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