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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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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    47601
    XVW
    CHEMBL5775979    		 1 C23 H25 F4 N7 O3 S2 InChI=1S/C23H25F4N7O3S2/c
    1-14-30-32-34(31-14)13-16
    -10-17(23(25,26)27)4-2-15
    (16)3-5-21(35)33-8-6-18(7
    -9-33)38-22-20(24)11-19(1
    2-29-22)39(28,36)37/h2,4,
    10-12,18H,3,5-9,13H2,1H3,
    (H2,28,36,37);
    YMDDSFMLTGLUOI-UHFFFAOYSA-N    		 Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)Sc4ncc
    (cc4F)[S](N)(=O)=O)C(F)(F)F)n1; NS(=O)(=
    O)c1cc(F)c(nc1)SC1CCN(CC1)C(=O)CCc1ccc(c
    c1Cn1nc(C)nn1)C(F)(F)F; Cc1nnn(n1)Cc2cc(
    ccc2CCC(=O)N3CCC(CC3)Sc4c(cc(cn4)S(=O)(=
    O)N)F)C(F)(F)F    		 5-fluoro-6-{[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]sulfanyl}pyridine-3-sulfonamide
    47602
    XVY
    CHEMBL5630899    		 4 C35 H53 N2 O12 P S InChI=1S/C35H53N2O12PS/c1
    -5-25(6-2)20-37(51(42,43)
    29-15-11-27(22-38)12-16-2
    9)21-32(39)31(36-35(40)49
    -33-23-45-34-30(33)17-18-
    44-34)19-26-9-13-28(14-10
    -26)46-24-50(41,47-7-3)48
    -8-4/h9-16,25,30-34,38-39
    H,5-8,17-24H2,1-4H3,(H,36
    ,40)/t30-,31-,32+,33-,34+
    /m0/s1;
    NXZQIAAJZJMQCO-GYLADCCPSA-N    		 CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2C
    O[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(CC)CC)[
    S](=O)(=O)c4ccc(CO)cc4)cc1)OCC; CCC(CC)C
    N(C[C@H]([C@H](Cc1ccc(cc1)OCP(=O)(OCC)OC
    C)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=
    O)(=O)c4ccc(cc4)CO; CCO[P](=O)(COc1ccc(C
    [CH](NC(=O)O[CH]2CO[CH]3OCC[CH]23)[CH](O
    )CN(CC(CC)CC)[S](=O)(=O)c4ccc(CO)cc4)cc1
    )OCC; C(C(NC(OC1C2C(OC1)OCC2)=O)Cc3ccc(O
    CP(OCC)(OCC)=O)cc3)(CN(CC(CC)CC)S(c4ccc(
    cc4)CO)(=O)=O)O; CCC(CC)CN(CC(C(Cc1ccc(c
    c1)OCP(=O)(OCC)OCC)NC(=O)OC2COC3C2CCO3)O
    )S(=O)(=O)c4ccc(cc4)CO    		 diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    47603
    XVZ
    CHEMBL5500035    		 12 C16 H19 F2 N3 InChI=1S/C16H19F2N3/c1-10
    -6-13(21-15(20)7-10)3-2-1
    2-8-11(4-5-19)9-14(17)16(
    12)18/h6-9H,2-5,19H2,1H3,
    (H2,20,21);
    OQUWRANPJSGUGT-UHFFFAOYSA-N    		 Cc1cc(CCc2cc(CCN)cc(F)c2F)nc(N)c1; Cc1cc
    (nc(c1)N)CCc2cc(cc(c2F)F)CCN; Cc1cc(N)nc
    (CCc2cc(CCN)cc(F)c2F)c1    		 6-{2-[5-(2-aminoethyl)-2,3-difluorophenyl]ethyl}-4-methylpyridin-2-amine
    47604
    XW1
    ZINC000098209621    		 0 C9 H17 N O4 InChI=1S/C9H17NO4/c1-2-14
    -8(11)6-4-3-5-7(10)9(12)1
    3/h7H,2-6,10H2,1H3,(H,12,
    13)/t7-/m0/s1;
    WDZFOWSMJZWELQ-ZETCQYMHSA-N    		 CCOC(=O)CCCC[C@@H](C(=O)O)N; CCOC(=O)CCC
    CC(C(=O)O)N; CCOC(=O)CCCC[CH](N)C(O)=O;
    CCOC(=O)CCCC[C@H](N)C(O)=O; O=C(OCC)CCCC
    C(C(=O)O)N    		 (2S)-2-amino-7-ethoxy-7-oxoheptanoic acid
    47605
    XW2    		 1 C18 H17 F6 N5 O2 InChI=1S/C18H17F6N5O2/c1-
    9(30)29-4-2-10(3-5-29)14-
    15(16(31)28-26-14)27-25-1
    3-7-11(17(19,20)21)6-12(8
    -13)18(22,23)24/h6-8,10H,
    2-5H2,1H3,(H2,26,28,31)/b
    27-25+;
    FTZTXTWTLRLQHR-IMVLJIQESA-N    		 CC(=O)N1CCC(CC1)C2=C(C(=O)NN2)N=Nc3cc(cc
    (c3)C(F)(F)F)C(F)(F)F; FC(F)(F)c1cc(cc(c
    1)C(F)(F)F)/N=N/C=1C(=O)NNC=1C1CCN(CC1)C
    (C)=O; CC(=O)N1CCC(CC1)C2=C(C(=O)NN2)/N=
    N/c3cc(cc(c3)C(F)(F)F)C(F)(F)F; CC(=O)N1
    CCC(CC1)C2=C(N=Nc3cc(cc(c3)C(F)(F)F)C(F)
    (F)F)C(=O)NN2    		 5-(1-acetylpiperidin-4-yl)-4-{(E)-[3,5-bis(trifluoromethyl)phenyl]diazenyl}-1,2-dihydro-3H-pyrazol-3-one
    47606
    XW3
    CHEMBL5090394    		 4 C24 H22 Cl F N6 O3 InChI=1S/C24H22ClFN6O3/c1
    -28-24-30-9-14-7-17(16-5-
    4-13(8-18(16)25)21-19(26)
    3-2-6-29-21)23(33)32(22(1
    4)31-24)10-20-34-11-15(27
    )12-35-20/h2-9,15,20H,10-
    12,27H2,1H3,(H,28,30,31)/
    t15-,20-;
    QKNBRNSGPNCARD-SGNKCFNYSA-N    		 CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2
    n1)c4ccc(cc4Cl)c5ncccc5F; CNc1ncc2c(n1)N
    (C(=O)C(=C2)c3ccc(cc3Cl)c4c(cccn4)F)CC5O
    CC(CO5)N; CNc1ncc2C=C(C(=O)N(C[C@H]3OC[C
    @H](N)CO3)c2n1)c4ccc(cc4Cl)c5ncccc5F    		 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
    47607
    XW4
    CHEMBL5624814    		 4 C35 H51 N2 O13 P S InChI=1S/C35H51N2O13PS/c1
    -5-24(6-2)19-37(52(41,42)
    27-13-14-31-32(18-27)46-2
    2-45-31)20-30(38)29(36-35
    (39)50-33-21-44-34-28(33)
    15-16-43-34)17-25-9-11-26
    (12-10-25)47-23-51(40,48-
    7-3)49-8-4/h9-14,18,24,28
    -30,33-34,38H,5-8,15-17,1
    9-23H2,1-4H3,(H,36,39)/t2
    8-,29-,30+,33-,34+/m0/s1;
    AVQWBQCLPXUUEF-VTHVVLAZSA-N    		 CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[
    CH]3OCC[CH]23)[CH](O)CN(CC(CC)CC)[S](=O)
    (=O)c4ccc5OCOc5c4)cc1)OCC; CCC(CC)CN(CC(
    C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)OC2CO
    C3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)OCO5; CCC
    (CC)CN(C[C@H]([C@H](Cc1ccc(cc1)OCP(=O)(O
    CC)OCC)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)
    O)S(=O)(=O)c4ccc5c(c4)OCO5; C(C(Cc1ccc(c
    c1)OCP(OCC)(OCC)=O)NC(=O)OC2COC3C2CCO3)(
    CN(CC(CC)CC)S(c4cc5c(cc4)OCO5)(=O)=O)O;
    CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2C
    O[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(CC)CC)[
    S](=O)(=O)c4ccc5OCOc5c4)cc1)OCC    		 diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    47608
    XW5
    CHEMBL5500021    		 10 C18 H23 F2 N3 O InChI=1S/C18H23F2N3O/c1-2
    3(2)7-6-12-8-13(18(20)16(
    19)9-12)4-5-14-10-15(24-3
    )11-17(21)22-14/h8-11H,4-
    7H2,1-3H3,(H2,21,22);
    MITAAJQUUVCYOR-UHFFFAOYSA-N    		 CN(C)CCc1cc(c(c(c1)F)F)CCc2cc(cc(n2)N)OC
    ; COc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1
    ; COc1cc(N)nc(CCc2cc(CCN(C)C)cc(F)c2F)c1    		 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methoxypyridin-2-amine
    47609
    XW6    		 1 C25 H24 Cl2 N6 O2 S InChI=1S/C25H24Cl2N6O2S/c
    1-30(14-17-2-4-20(26)21(2
    7)12-17)23(34)15-33-16-29
    -22-5-3-18(13-19(22)24(33
    )35)31-7-9-32(10-8-31)25-
    28-6-11-36-25/h2-6,11-13,
    16H,7-10,14-15H2,1H3;
    RXRCJIGRRNJYRH-UHFFFAOYSA-N    		 CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN2C=Nc3ccc(cc
    3C2=O)N4CCN(CC4)c5sccn5; Clc1ccc(cc1Cl)C
    N(C)C(=O)CN1C=Nc2ccc(cc2C1=O)N1CCN(CC1)c
    1nccs1; CN(Cc1ccc(c(c1)Cl)Cl)C(=O)CN2C=N
    c3ccc(cc3C2=O)N4CCN(CC4)c5nccs5    		 N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-{4-oxo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-3(4H)-yl}acetamide
    47610
    XW7
    CHEMBL2364639
    DB11915
    ZINC000043195697    		 1 C24 H38 N2 O4 InChI=1S/C24H38N2O4/c1-14
    (2)9-17-13-26-8-7-16-10-2
    1(28-5)22(29-6)11-18(16)1
    9(26)12-20(17)30-24(27)23
    (25)15(3)4/h10-11,14-15,1
    7,19-20,23H,7-9,12-13,25H
    2,1-6H3/t17-,19-,20-,23+/
    m1/s1;
    GEJDGVNQKABXKG-CFKGEZKQSA-N    		 COc1cc2CCN3C[CH](CC(C)C)[CH](C[CH]3c2cc1
    OC)OC(=O)[CH](N)C(C)C; CC(C)C[C@@H]1CN2C
    Cc3cc(c(cc3[C@H]2C[C@H]1OC(=O)[C@H](C(C)
    C)N)OC)OC; COc1cc2CCN3C[C@@H](CC(C)C)[C@
    @H](C[C@@H]3c2cc1OC)OC(=O)[C@@H](N)C(C)C
    ; CC(C)CC1CN2CCc3cc(c(cc3C2CC1OC(=O)C(C(
    C)C)N)OC)OC    		 valbenazine;
    [(2~{R},3~{R},11~{b}~{R})-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl] (2~{S})-2-azanyl-3-methyl-butanoate
    47611
    XW9
    CHEMBL5784944    		 1 C28 H33 N5 O6 InChI=1S/C28H33N5O6/c34-2
    6-22-3-6-31(15-24(22)39-3
    0-26)28(36)33-13-20-11-32
    (12-21(20)14-33)27(35)19-
    9-23(18-1-2-18)29-25(10-1
    9)38-16-17-4-7-37-8-5-17/
    h9-10,17-18H,1-8,11-16H2,
    (H,30,34);
    IFTRMTXDKJQHOD-UHFFFAOYSA-N    		 O=C(c1cc(nc(OCC2CCOCC2)c1)C1CC1)N1CC=2CN
    (CC=2C1)C(=O)N1Cc2onc(O)c2CC1; Oc1noc2CN
    (CCc12)C(=O)N3CC4=C(C3)CN(C4)C(=O)c5cc(O
    CC6CCOCC6)nc(c5)C7CC7; c1c(cc(nc1C2CC2)O
    CC3CCOCC3)C(=O)N4CC5=C(C4)CN(C5)C(=O)N6C
    Cc7c(onc7O)C6    		 [5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](3-hydroxy-4,7-dihydro[1,2]oxazolo[5,4-c]pyridin-6(5H)-yl)methanone
    47612
    XWA
    CHEMBL4553284
    ZINC000147474927    		 3 C32 H37 N7 O3 InChI=1S/C32H37N7O3/c1-22
    -7-6-8-23(2)31(22)36-32(4
    0)39(27-14-13-26(41-4)19-
    28(27)42-5)30-20-29(33-21
    -34-30)35-24-9-11-25(12-1
    0-24)38-17-15-37(3)16-18-
    38/h6-14,19-21H,15-18H2,1
    -5H3,(H,36,40)(H,33,34,35
    );
    UYUHRKLITDJEHB-UHFFFAOYSA-N    		 COc1ccc(N(C(=O)Nc2c(C)cccc2C)c3cc(Nc4ccc
    (cc4)N5CCN(C)CC5)ncn3)c(OC)c1; Cc1cccc(c
    1NC(=O)N(c2ccc(cc2OC)OC)c3cc(ncn3)Nc4ccc
    (cc4)N5CCN(CC5)C)C    		 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-1-[6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]urea
    47613
    XWC    		 1 C16 H20 N4 O3 InChI=1S/C16H20N4O3/c1-20
    -14(18-19-16(20)21)11-8-1
    3(10-2-3-10)15(17-9-11)23
    -12-4-6-22-7-5-12/h8-10,1
    2H,2-7H2,1H3,(H,19,21);
    YMMCKZHUBMTWTN-UHFFFAOYSA-N    		 CN1C(=O)NN=C1c2cnc(OC3CCOCC3)c(c2)C4CC4;
    O=C1NN=C(N1C)c1cc(c(nc1)OC1CCOCC1)C1CC1
    ; CN1C(=NNC1=O)c2cc(c(nc2)OC3CCOCC3)C4CC
    4    		 (5M)-5-{5-cyclopropyl-6-[(oxan-4-yl)oxy]pyridin-3-yl}-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
    47614
    XWD
    CHEMBL5422946    		 1 C21 H17 F2 N5 O2 InChI=1S/C21H17F2N5O2/c22
    -13-3-5-14(6-4-13)28-9-1-
    2-12(10-18(28)29)21-25-20
    (27-30-21)15-7-8-17(23)16
    -11-24-26-19(15)16/h3-8,1
    1-12H,1-2,9-10H2,(H,24,26
    )/t12-/m1/s1;
    BKJFYBNBUSLPGV-GFCCVEGCSA-N    		 c1cc(ccc1N2CCC[C@H](CC2=O)c3nc(no3)c4ccc
    (c5c4n[nH]c5)F)F; Fc1ccc(cc1)N2CCC[CH](C
    C2=O)c3onc(n3)c4ccc(F)c5c[nH]nc45; Fc1cc
    c(cc1)N2CCC[C@H](CC2=O)c3onc(n3)c4ccc(F)
    c5c[nH]nc45; c1cc(ccc1N2CCCC(CC2=O)c3nc(
    no3)c4ccc(c5c4n[nH]c5)F)F    		 4-[3-(4-fluoranyl-2~{H}-indazol-7-yl)-1,2,4-oxadiazol-5-yl]-1-(4-fluorophenyl)azepan-2-one
    47615
    XWF
    CHEMBL5816551    		 1 C18 H24 N4 O2 InChI=1S/C18H24N4O2/c1-11
    (2)22-16(20-21-17(22)23)1
    0-24-15-7-12(3)13(9-19)8-
    14(15)18(4,5)6/h7-8,11H,1
    0H2,1-6H3,(H,21,23);
    GKEHAUWILITGHM-UHFFFAOYSA-N    		 Cc1cc(c(cc1C#N)C(C)(C)C)OCC2=NNC(=O)N2C(
    C)C; CC(C)(C)c1cc(C#N)c(C)cc1OCC1=NNC(=O
    )N1C(C)C; CC(C)N1C(=O)NN=C1COc2cc(C)c(cc
    2C(C)(C)C)C#N    		 5-tert-butyl-2-methyl-4-{[5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}benzonitrile
    47616
    XWG
    CHEMBL5266057
    ZINC000098209622    		 1 C25 H32 Cl N4 O4 S InChI=1S/C25H32ClN4O4S/c2
    6-20-7-6-19(35-20)18-15-1
    6(27-34-18)23-22-21(17-5-
    3-8-28(17)23)24(32)29(25(
    22)33)9-4-12-30(13-14-31)
    10-1-2-11-30/h6-7,15,17,2
    1-23,31H,1-5,8-14H2/q+1/t
    17-,21-,22-,23-/m0/s1;
    NGWQPUFWVMNLQW-ZMVGRULKSA-N    		 c1cc(sc1c2cc(no2)[C@H]3[C@@H]4[C@H]([C@H
    ]5[N@@]3CCC5)C(=O)N(C4=O)CCC[N+]6(CCCC6)
    CCO)Cl; c1cc(sc1c2cc(no2)C3C4C(C5N3CCC5)
    C(=O)N(C4=O)CCC[N+]6(CCCC6)CCO)Cl; OCC[N
    +]1(CCCC1)CCCN2C(=O)[C@H]3[C@@H]4CCCN4[C
    @H]([C@H]3C2=O)c5cc(on5)c6sc(Cl)cc6; OCC
    [N+]1(CCCC1)CCCN2C(=O)[CH]3[CH]4CCCN4[CH
    ]([CH]3C2=O)c5cc(on5)c6sc(Cl)cc6    		 (3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,2-OXAZOL-3-YL]-2-[3-[1-(2-HYDROXYETHYL)PYRROLIDIN-1-IUM-1-YL]PROPYL]-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZINE-1,3-DIONE
    47617
    XWH
    ZINC000000170981    		 1 C9 H6 F3 N3 InChI=1S/C9H6F3N3/c10-9(1
    1,12)8-5-7(14-15-8)6-1-3-
    13-4-2-6/h1-5H,(H,14,15);
    NBMPNCPZAYFDRU-UHFFFAOYSA-N    		 FC(F)(F)c1cc([nH]n1)c2ccncc2; FC(F)(F)c1
    cc([NH]n1)c1ccncc1; c1cnccc1c2cc(n[nH]2)
    C(F)(F)F    		 4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyridine
    47618
    XWJ    		 7 C25 H25 N5 O2 InChI=1S/C25H25N5O2/c1-14
    -5-8-19(13-22(14)27-16(3)
    31)28-25(32)17-6-10-23-21
    (12-17)24(29-30(23)4)20-9
    -7-18(26)11-15(20)2/h5-13
    H,26H2,1-4H3,(H,27,31)(H,
    28,32);
    VDECLLOCJJYNOL-UHFFFAOYSA-N    		 Cc1ccc(cc1NC(=O)C)NC(=O)c2ccc3c(c2)c(nn3
    C)c4ccc(cc4C)N; Cn1nc(c2ccc(N)cc2C)c3cc(
    ccc13)C(=O)Nc4ccc(C)c(NC(C)=O)c4; Cc1c(N
    C(C)=O)cc(cc1)NC(=O)c4ccc2c(c(nn2C)c3ccc
    (cc3C)N)c4    		 N-[3-(acetylamino)-4-methylphenyl]-3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-carboxamide
    47619
    XWK
    CHEMBL5928075    		 1 C25 H25 Cl N6 O3 InChI=1S/C25H25ClN6O3/c1-
    17(33)30-7-9-31(10-8-30)2
    0-5-6-23-21(12-20)25(35)3
    2(16-28-23)15-24(34)29(2)
    14-18-3-4-19(13-27)22(26)
    11-18/h3-6,11-12,16H,7-10
    ,14-15H2,1-2H3;
    GLALTMTYDCCMKH-UHFFFAOYSA-N    		 O=C(C)N1CCN(CC1)c1cc2C(=O)N(CC(=O)N(C)Cc
    3ccc(C#N)c(Cl)c3)C=Nc2cc1; CC(=O)N1CCN(C
    C1)c2ccc3c(c2)C(=O)N(C=N3)CC(=O)N(C)Cc4c
    cc(c(c4)Cl)C#N; CN(Cc1ccc(C#N)c(Cl)c1)C(
    =O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C(C)=O    		 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]-N-[(3-chloro-4-cyanophenyl)methyl]-N-methylacetamide
    47620
    XWN
    CHEMBL5925026    		 1 C23 H16 Cl F N4 O2 InChI=1S/C23H16ClFN4O2/c2
    4-19-9-23(30-12-22-16-5-6
    -27-11-21(16)28-29-22)18(
    7-13(19)10-26)17-8-15(3-4
    -20(17)25)31-14-1-2-14/h3
    -9,11,14H,1-2,12H2,(H,28,
    29);
    KMNVGIIBWLMMJL-UHFFFAOYSA-N    		 Fc1ccc(OC2CC2)cc1c3cc(C#N)c(Cl)cc3OCc4n[
    nH]c5cnccc45; Fc1ccc(OC2CC2)cc1c1cc(C#N)
    c(Cl)cc1OCc1n[NH]c2cnccc21; c1cc(c(cc1OC
    2CC2)c3cc(c(cc3OCc4c5ccncc5[nH]n4)Cl)C#N
    )F    		 (1P)-4-chloro-5'-(cyclopropyloxy)-2'-fluoro-6-[(1H-pyrazolo[3,4-c]pyridin-3-yl)methoxy][1,1'-biphenyl]-3-carbonitrile
    47621
    XWO    		 1 C28 H34 N6 O2 InChI=1S/C28H34N6O2/c1-19
    -7-8-26(36-10-9-32(3)4)14
    -27(19)28(35)31-20(2)21-1
    1-22(24-15-29-33(5)17-24)
    13-23(12-21)25-16-30-34(6
    )18-25/h7-8,11-18,20H,9-1
    0H2,1-6H3,(H,31,35);
    ZWNUSPRNDHICDG-UHFFFAOYSA-N    		 C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(
    c2)c3cnn(C)c3)c4cnn(C)c4; Cn1cc(cn1)c1cc
    (cc(c1)c1cn(C)nc1)C(C)NC(=O)c1cc(OCCN(C)
    C)ccc1C; Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)
    c3cnn(c3)C)c4cnn(c4)C)OCCN(C)C; C[C@@H](
    NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3c
    nn(C)c3)c4cnn(C)c4; Cc1ccc(cc1C(=O)N[C@H
    ](C)c2cc(cc(c2)c3cnn(c3)C)c4cnn(c4)C)OCC
    N(C)C    		 N-{(1R)-1-[(3M,5P)-3,5-bis(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
    47622
    XWP
    CHEMBL5432981    		 3 C32 H30 N6 O3 InChI=1S/C32H30N6O3/c1-18
    -5-12-24(17-27(18)36-31(4
    0)21-8-6-20(7-9-21)30(39)
    34-3)35-32(41)22-10-14-28
    -26(16-22)29(37-38(28)4)2
    5-13-11-23(33)15-19(25)2/
    h5-17H,33H2,1-4H3,(H,34,3
    9)(H,35,41)(H,36,40);
    QMIQDDJVGIKUJA-UHFFFAOYSA-N    		 Cc1ccc(cc1NC(=O)c2ccc(cc2)C(=O)NC)NC(=O)
    c3ccc4c(c3)c(nn4C)c5ccc(cc5C)N; CNC(=O)c
    1ccc(cc1)C(=O)Nc2cc(NC(=O)c3ccc4n(C)nc(c
    5ccc(N)cc5C)c4c3)ccc2C; CNC(c1ccc(cc1)C(
    Nc2cc(ccc2C)NC(c5ccc4c(c(c3ccc(cc3C)N)nn
    4C)c5)=O)=O)=O    		 N~1~-(5-{[3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-carbonyl]amino}-2-methylphenyl)-N~4~-methylbenzene-1,4-dicarboxamide
    47623
    XWR    		 1 C14 H16 Cl2 N2 O2 InChI=1S/C14H16Cl2N2O2/c1
    5-12-1-9(2-13(16)3-12)8-2
    0-14(19)18-6-10-4-17-5-11
    (10)7-18/h1-3,10-11,17H,4
    -8H2/t10-,11+;
    WGVNKNWOMFNQFI-PHIMTYICSA-N    		 Clc1cc(Cl)cc(COC(=O)N2C[CH]3CNC[CH]3C2)c
    1; Clc1cc(cc(Cl)c1)COC(=O)N1CC2CNCC2C1;
    c1c(cc(cc1Cl)Cl)COC(=O)N2C[C@H]3CNC[C@H]
    3C2; c1c(cc(cc1Cl)Cl)COC(=O)N2CC3CNCC3C2
    ; Clc1cc(Cl)cc(COC(=O)N2C[C@H]3CNC[C@H]3
    C2)c1    		 (3,5-dichlorophenyl)methyl (3aR,6aS)-hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
    47624
    XWS    		 1 C10 H14 N2 O2 InChI=1S/C10H14N2O2/c13-9
    -6-7-12(10(14)11-9)8-4-2-
    1-3-5-8/h1-5,9-11,13-14H,
    6-7H2/t9-,10-/m1/s1;
    OYDNXLZZNODBTK-NXEZZACHSA-N    		 O[CH]1CCN([CH](O)N1)c2ccccc2; c1ccc(cc1)
    N2CCC(NC2O)O; O[C@@H]1CCN([C@H](O)N1)c2c
    cccc2; c1ccc(cc1)N2CC[C@H](N[C@H]2O)O; N
    1(CCC(NC1O)O)c2ccccc2    		 (2R,4R)-1-phenylhexahydropyrimidine-2,4-diol
    47625
    XWV    		 1 C22 H25 N5 O2 S InChI=1S/C22H25N5O2S/c1-1
    5-14-29-11-10-27(15)20-12
    -19(22(7-8-22)30(2,23)28)
    25-21(26-20)18-5-3-4-16-1
    3-24-9-6-17(16)18/h3-6,9,
    12-13,15,23H,7-8,10-11,14
    H2,1-2H3/t15-,30-/m1/s1;
    QKKJIBZPNHULHG-DHMKHTPVSA-N    		 C[CH]1COCCN1c2cc(nc(n2)c3cccc4cnccc34)C5
    (CC5)[S](C)(=N)=O; C1(N(CCOC1)c5cc(C2(CC
    2)S(C)(=N)=O)nc(c4cccc3c4ccnc3)n5)C; C[C
    @@H]1COCCN1c2cc(nc(n2)c3cccc4cnccc34)C5(
    CC5)[S@](C)(=N)=O; CC1COCCN1c2cc(nc(n2)c
    3cccc4c3ccnc4)C5(CC5)S(=N)(=O)C; C[C@@H]
    1COCCN1c2cc(nc(n2)c3cccc4c3ccnc4)C5(CC5)
    [S@](=N)(=O)C    		 5-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}isoquinoline
    47626
    XWW
    ZINC000095920540    		 2 C17 H21 F N10 O InChI=1S/C17H21FN10O/c1-1
    1(14-19-7-12(18)8-20-14)2
    2-15-24-16(23-13-9-27(2)1
    0-21-13)26-17(25-15)28-3-
    5-29-6-4-28/h7-11H,3-6H2,
    1-2H3,(H2,22,23,24,25,26)
    /t11-/m0/s1;
    TYCLYNVNWNBCRU-NSHDSACASA-N    		 C[CH](Nc1nc(Nc2cn(C)cn2)nc(n1)N3CCOCC3)c
    4ncc(F)cn4; Fc1cnc(nc1)C(Nc2nc(nc(n2)Nc3
    ncn(c3)C)N4CCOCC4)C; C[C@@H](c1ncc(cn1)F
    )Nc2nc(nc(n2)N3CCOCC3)Nc4cn(cn4)C; CC(c1
    ncc(cn1)F)Nc2nc(nc(n2)N3CCOCC3)Nc4cn(cn4
    )C; C[C@H](Nc1nc(Nc2cn(C)cn2)nc(n1)N3CCO
    CC3)c4ncc(F)cn4    		 N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-n4-(1-methylimidazol-4-yl)-6-morpholino-1,3,5-triazine-2,4-diamine
    47627
    XWX
    CHEMBL5915616    		 1 C17 H17 Cl N4 O3 InChI=1S/C17H17ClN4O3/c1-
    10-7-14(25-9-15-20-21-17(
    23)22(15)2)12(8-13(10)18)
    11-5-4-6-19-16(11)24-3/h4
    -8H,9H2,1-3H3,(H,21,23);
    VRWZUAIGDKFRPU-UHFFFAOYSA-N    		 COc1ncccc1c1cc(Cl)c(C)cc1OCC1=NNC(=O)N1C
    ; Cc1cc(c(cc1Cl)c2cccnc2OC)OCC3=NNC(=O)N
    3C; COc1ncccc1c2cc(Cl)c(C)cc2OCC3=NNC(=O
    )N3C    		 5-({[(2P)-4-chloro-2-(2-methoxypyridin-3-yl)-5-methylphenyl]oxy}methyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
    47628
    XWY    		 1 C23 H26 N4 O2 S InChI=1S/C23H26N4O2S/c1-1
    6-15-29-13-12-27(16)21-14
    -20(23(10-11-23)30(2,24)2
    8)25-22(26-21)19-9-5-7-17
    -6-3-4-8-18(17)19/h3-9,14
    ,16,24H,10-13,15H2,1-2H3/
    t16-,30-/m1/s1;
    GOXNOBRASUTVOC-XHDOVSQSSA-N    		 CC1COCCN1c2cc(nc(n2)c3cccc4c3cccc4)C5(CC
    5)S(=N)(=O)C; C[CH]1COCCN1c2cc(nc(n2)c3c
    ccc4ccccc34)C5(CC5)[S](C)(=N)=O; C[C@@H]
    1COCCN1c2cc(nc(n2)c3cccc4ccccc34)C5(CC5)
    [S@](C)(=N)=O; C5(N(c4cc(C1(CC1)S(C)(=N)
    =O)nc(c3cccc2c3cccc2)n4)CCOC5)C; C[C@@H]
    1COCCN1c2cc(nc(n2)c3cccc4c3cccc4)C5(CC5)
    [S@](=N)(=O)C    		 (3R)-3-methyl-4-{6-[1-(S-methylsulfonimidoyl)cyclopropyl]-2-(naphthalen-1-yl)pyrimidin-4-yl}morpholine
    47629
    XWZ
    ZINC000000331807    		 2 C5 H5 Br N2 InChI=1S/C5H5BrN2/c6-4-1-
    5(7)3-8-2-4/h1-3H,7H2;
    MDQXGHBCDCOOSM-UHFFFAOYSA-N    		 Nc1cncc(Br)c1; c1c(cncc1Br)N 5-bromopyridin-3-amine
    47630
    XX0
    CHEMBL4445668
    ZINC000003885263    		 1 C12 H14 Cl2 N2 O4 S InChI=1S/C12H14Cl2N2O4S/c
    13-8-12(17)15-9-1-2-10(14
    )11(7-9)21(18,19)16-3-5-2
    0-6-4-16/h1-2,7H,3-6,8H2,
    (H,15,17);
    DGQBLXIZLVFBCI-UHFFFAOYSA-N    		 C(C(=O)Nc1ccc(Cl)c(c1)S(=O)(=O)N2CCOCC2)
    Cl; c1cc(c(cc1NC(=O)CCl)S(=O)(=O)N2CCOCC
    2)Cl; ClCC(=O)Nc1ccc(Cl)c(c1)[S](=O)(=O)
    N2CCOCC2    		 2-chloro-N-{4-chloro-3-[(morpholin-4-yl)sulfonyl]phenyl}acetamide
    47631
    XX1
    ZINC000058638948    		 0 C11 H16 N6 O2 InChI=1S/C11H16N6O2/c12-7
    (11(18)19)3-1-2-4-13-9-8-
    10(15-5-14-8)17-6-16-9/h5
    -7H,1-4,12H2,(H,18,19)(H2
    ,13,14,15,16,17)/t7-/m0/s
    1;
    YILGCMSDZVYLCZ-ZETCQYMHSA-N    		 c1[nH]c2c(n1)ncnc2NCCCCC(C(=O)O)N; N[CH]
    (CCCCNc1ncnc2nc[nH]c12)C(O)=O; c1[nH]c2c
    (n1)ncnc2NCCCC[C@@H](C(=O)O)N; O=C(O)C(N
    )CCCCNc1ncnc2ncnc12; N[C@@H](CCCCNc1ncnc
    2nc[nH]c12)C(O)=O    		 N~6~-7H-PURIN-6-YL-L-LYSINE
    47632
    XX2    		 1 C6 H4 N O4 InChI=1S/C6H5NO4/c8-5-2-1
    -4(7(10)11)3-6(5)9/h1-3,6
    ,9H/t6-/m1/s1;
    KJBVYJMPBKCQJZ-ZCFIWIBFSA-N    		 C1=CC(=O)[C](C=C1[N+](=O)[O-])O; O=[N+](
    [O-])C1=CC(O)C(=O)C=C1; O[C]1C=C(C=CC1=O
    )[N+]([O-])=O    		 1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED
    47633
    XX3
    ZINC000058638950    		 2 C6 H5 N O6 InChI=1S/C6H5NO6/c8-5-2-1
    -4(7(10)11)3-6(5,9)13-12/
    h1-3,9,12H/t6-/m0/s1;
    FWUJUIQFDWUIAR-LURJTMIESA-N    		 OO[C@@]1(O)C=C(C=CC1=O)[N+]([O-])=O; C1=
    CC(=O)C(C=C1[N+](=O)[O-])(O)OO; OO[C]1(O
    )C=C(C=CC1=O)[N+]([O-])=O; C1=CC(=O)[C@@
    ](C=C1[N+](=O)[O-])(O)OO; O=[N+]([O-])C1
    =CC(OO)(O)C(=O)C=C1    		 (1S)-1-HYDROPEROXY-1-HYDROXY-2-KETO-5-NITROCYCLOHEXA-3,5-DIENE
    47634
    XX4
    CHEMBL244342
    DB08749
    ZINC000010339589    		 3 C25 H30 N4 O2 InChI=1S/C25H30N4O2/c1-28
    (21-10-6-3-7-11-21)23(30)
    14-15-29-17-20-16-19(12-1
    3-22(20)27-25(29)26)24(31
    )18-8-4-2-5-9-18/h2,4-5,8
    -9,12-13,16,21H,3,6-7,10-
    11,14-15,17H2,1H3,(H2,26,
    27);
    KTRFBFMYAJOXLG-UHFFFAOYSA-N    		 CN(C1CCCCC1)C(=O)CCN2Cc3cc(ccc3N=C2N)C(=
    O)c4ccccc4; O=C(c2ccc1N=C(N(Cc1c2)CCC(=O
    )N(C)C3CCCCC3)N)c4ccccc4    		 3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE
    47635
    XX5
    CHEMBL429844
    DB12271
    ZINC000001549629    		 1 C19 H23 Cl2 N3 O4 InChI=1S/C19H23Cl2N3O4/c1
    -11(2)3-16(18(25)26)23-17
    (19(27)28)7-15-8-22-10-24
    (15)9-12-4-13(20)6-14(21)
    5-12/h4-6,8,10-11,16-17,2
    3H,3,7,9H2,1-2H3,(H,25,26
    )(H,27,28)/t16-,17-/m0/s1;
    NTCCRGGIJNDEAB-IRXDYDNUSA-N    		 CC(C)C[C@@H](C(=O)O)N[C@@H](Cc1cncn1Cc2c
    c(cc(c2)Cl)Cl)C(=O)O; CC(C)CC(C(=O)O)NC(
    Cc1cncn1Cc2cc(cc(c2)Cl)Cl)C(=O)O; CC(C)C
    [CH](N[CH](Cc1cncn1Cc2cc(Cl)cc(Cl)c2)C(O
    )=O)C(O)=O; O=C(O)C(NC(C(=O)O)Cc1cncn1Cc
    2cc(Cl)cc(Cl)c2)CC(C)C; CC(C)C[C@H](N[C@
    @H](Cc1cncn1Cc2cc(Cl)cc(Cl)c2)C(O)=O)C(O
    )=O    		 (S,S)-2-{1-CARBOXY-2-[3-(3,5-DICHLORO-BENZYL)-3H-IMIDAZOL-4-YL]-ETHYLAMINO}-4-METHYL-PENTANOIC ACID;
    MLN-4760
    47636
    XX6
    ZINC000016052580    		 1 C20 H23 N O4 InChI=1S/C20H23NO4/c22-11
    -15(12-23)21-10-16(24)13-
    25-20-9-14-5-1-2-6-17(14)
    18-7-3-4-8-19(18)20/h1-9,
    15-16,21-24H,10-13H2/t16-
    /m1/s1;
    WXMOCMHFWHZBSU-MRXNPFEDSA-N    		 OCC(NCC(O)COc2cc3c(c1c2cccc1)cccc3)CO; c
    1ccc2c(c1)cc(c3c2cccc3)OCC(CNC(CO)CO)O;
    OCC(CO)NC[CH](O)COc1cc2ccccc2c3ccccc13;
    c1ccc2c(c1)cc(c3c2cccc3)OC[C@@H](CNC(CO)
    CO)O; OCC(CO)NC[C@@H](O)COc1cc2ccccc2c3c
    cccc13    		 2-{[(2R)-2-HYDROXY-3-(9-PHENANTHRYLOXY)PROPYL]AMINO}PROPANE-1,3-DIOL;
    (R)-DIHYDROXY-PHENANTHRENOLOL
    47637
    XX7
    ZINC000016052581    		 1 C20 H23 N O4 InChI=1S/C20H23NO4/c22-11
    -15(12-23)21-10-16(24)13-
    25-20-9-14-5-1-2-6-17(14)
    18-7-3-4-8-19(18)20/h1-9,
    15-16,21-24H,10-13H2/t16-
    /m0/s1;
    WXMOCMHFWHZBSU-INIZCTEOSA-N    		 c1ccc2c(c1)cc(c3c2cccc3)OC[C@H](CNC(CO)C
    O)O; OCC(NCC(O)COc2cc3c(c1c2cccc1)cccc3)
    CO; c1ccc2c(c1)cc(c3c2cccc3)OCC(CNC(CO)C
    O)O; OCC(CO)NC[CH](O)COc1cc2ccccc2c3cccc
    c13; OCC(CO)NC[C@H](O)COc1cc2ccccc2c3ccc
    cc13    		 2-{[(2S)-2-HYDROXY-3-(9-PHENANTHRYLOXY)PROPYL]AMINO}PROPANE-1,3-DIOL
    47638
    XX8
    CHEMBL4289524
    ZINC000098209623    		 2 C13 H15 N3 O InChI=1S/C13H15N3O/c1-9-1
    5-7-12(13(14)16-9)6-10-3-
    2-4-11(5-10)8-17/h2-5,7,1
    7H,6,8H2,1H3,(H2,14,15,16
    );
    WCYNVVXZGIHJNV-UHFFFAOYSA-N    		 Cc1ncc(c(n1)N)Cc2cccc(c2)CO; Cc1ncc(Cc2c
    ccc(CO)c2)c(N)n1; n1c(N)c(cnc1C)Cc2cccc(
    c2)CO    		 {3-[(4-amino-2-methylpyrimidin-5-yl)methyl]phenyl}methanol
    47639
    XX9
    CHEMBL5278485
    ZINC000230505814    		 2 C26 H28 Cl2 N2 O2 InChI=1S/C26H28Cl2N2O2/c1
    -26(2,3)20-13-18(11-12-23
    (20)31)30(16-17-9-7-6-8-1
    0-17)25(32)24-21(27)14-19
    (29(4)5)15-22(24)28/h6-15
    ,31H,16H2,1-5H3;
    IDACWMHIKWNAEO-UHFFFAOYSA-N    		 CC(C)(C)c1cc(ccc1O)N(Cc2ccccc2)C(=O)c3c(
    cc(cc3Cl)N(C)C)Cl; O=C(c1c(Cl)cc(cc1Cl)N
    (C)C)N(c2cc(c(O)cc2)C(C)(C)C)Cc3ccccc3;
    CN(C)c1cc(Cl)c(c(Cl)c1)C(=O)N(Cc2ccccc2)
    c3ccc(O)c(c3)C(C)(C)C    		 N-benzyl-N-(3-tert-butyl-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino)benzamide
    47640
    XXA
    ZINC000064746709    		 0 C11 H19 N O3 InChI=1S/C11H19NO3/c1-4-5
    -6-7-8(2)10(13)9(12-3)11(
    14)15/h4-6,8-10,12-13H,1,
    7H2,2-3H3,(H,14,15)/b6-5+
    /t8-,9+,10-/m1/s1;
    NEXZFPQXALQHRJ-RNWMEYJFSA-N    		 O=C(O)C(NC)C(O)C(C/C=C/C=C)C; CC(CC=CC=C
    )C(C(C(=O)O)NC)O; C[C@H](C/C=C/C=C)[C@H]
    ([C@@H](C(=O)O)NC)O; CN[CH]([CH](O)[CH](
    C)CC=CC=C)C(O)=O; CN[C@@H]([C@H](O)[C@H]
    (C)C/C=C/C=C)C(O)=O    		 2,4,5-trideoxy-2-(methylamino)-4-[(2E)-penta-2,4-dien-1-yl]-L-xylonic acid
    47641
    XXB
    ZINC000012357785    		 1 C8 H12 N2 O2 InChI=1S/C8H12N2O2/c1-2-3
    -6-10-7(8(11)12)4-5-9-10/
    h4-5H,2-3,6H2,1H3,(H,11,1
    2);
    GPCNIDIHJOJQFF-UHFFFAOYSA-N    		 CCCCn1nccc1C(O)=O; O=C(O)c1ccnn1CCCC; CC
    CCn1c(ccn1)C(=O)O    		 1-butyl-1H-pyrazole-5-carboxylic acid
    47642
    XXC
    CHEMBL253919
    ZINC000002575483    		 1 C13 H18 O2 InChI=1S/C13H18O2/c14-13(
    15)11-7-2-1-4-8-12-9-5-3-
    6-10-12/h3,5-6,9-10H,1-2,
    4,7-8,11H2,(H,14,15);
    ZVSXKFNTWOIGJI-UHFFFAOYSA-N    		 OC(=O)CCCCCCc1ccccc1; O=C(O)CCCCCCc1cccc
    c1; c1ccc(cc1)CCCCCCC(=O)O    		 7-phenylheptanoic acid
    47643
    XXD
    ZINC000002045369    		 1 C5 H12 O3 InChI=1S/C5H12O3/c6-3-1-2
    -5(8)4-7/h5-8H,1-4H2/t5-/
    m0/s1;
    WEAYWASEBDOLRG-YFKPBYRVSA-N    		 C(C[C@@H](CO)O)CO; C(CC(CO)O)CO; OCCC[CH
    ](O)CO; OCCC[C@H](O)CO; OCCCC(O)CO    		 (2S)-pentane-1,2,5-triol
    47644
    XXE
    ZINC000002456188    		 1 C10 H8 N2 O2 InChI=1S/C10H8N2O2/c13-10
    (14)9-7-8(3-4-11-9)12-5-1
    -2-6-12/h1-7H,(H,13,14);
    WGDPWMLPQRTMBY-UHFFFAOYSA-N    		 O=C(O)c1cc(ccn1)n2cccc2; OC(=O)c1cc(ccn1
    )n2cccc2; c1ccn(c1)c2ccnc(c2)C(=O)O    		 4-(1H-pyrrol-1-yl)pyridine-2-carboxylic acid
    47645
    XXF
    CHEMBL5415748    		 5 C22 H23 Cl N6 O InChI=1S/C22H23ClN6O/c1-2
    8-7-5-22(6-8-28)13-29(9-1
    0-30-22)21-18-17(16-4-2-3
    -15(11-16)12-24)19(23)27-
    20(18)25-14-26-21/h2-4,11
    ,14H,5-10,13H2,1H3,(H,25,
    26,27);
    ZNRKSAWCBMXCBN-UHFFFAOYSA-N    		 N#Cc1cccc(c1)c1c2c([NH]c1Cl)ncnc2N1CC2(C
    CN(C)CC2)OCC1; CN1CCC2(CC1)CN(CCO2)c3c4c
    (c([nH]c4ncn3)Cl)c5cccc(c5)C#N; CN1CCC2(
    CC1)CN(CCO2)c3ncnc4[nH]c(Cl)c(c5cccc(c5)
    C#N)c34    		 (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
    47646
    XXG
    ZINC000058638952    		 2 C6 H6 O6 S InChI=1S/C6H6O6S/c7-5-2-1
    -4(13(10,11)12)3-6(5,8)9/
    h1-3,8-9H,(H,10,11,12);
    JGCZOYLBGVHOFP-UHFFFAOYSA-N    		 C1=CC(=O)C(C=C1S(=O)(=O)O)(O)O; OC1(O)C=
    C(C=CC1=O)[S](O)(=O)=O; O=S(=O)(O)C1=CC(
    O)(O)C(=O)C=C1    		 3,3-dihydroxy-4-oxocyclohexa-1,5-diene-1-sulfonic acid;
    1,1-dihydroxy-2-keto-5-sulfonyl-cyclohexa-3,5-diene
    47647
    XXH
    CHEMBL164236
    ZINC000000164513    		 8 C7 H5 N O3 InChI=1S/C7H5NO3/c9-5-6-1
    -3-7(4-2-6)8(10)11/h1-5H;
    BXRFQSNOROATLV-UHFFFAOYSA-N    		 O=[N+]([O-])c1ccc(C=O)cc1; c1cc(ccc1C=O)
    [N+](=O)[O-]; [O-][N+](=O)c1ccc(C=O)cc1    		 4-nitrobenzaldehyde
    47648
    XXI
    CHEMBL5843641    		 1 C26 H26 Cl N5 O3 InChI=1S/C26H26ClN5O3/c1-
    17(33)31-9-7-19(8-10-31)2
    0-5-6-24-22(12-20)26(35)3
    2(16-29-24)15-25(34)30(2)
    14-18-3-4-21(13-28)23(27)
    11-18/h3-6,11-12,16,19H,7
    -10,14-15H2,1-2H3;
    NOCAIBYMDMOXIX-UHFFFAOYSA-N    		 CC(=O)N1CCC(CC1)c2ccc3c(c2)C(=O)N(C=N3)C
    C(=O)N(C)Cc4ccc(c(c4)Cl)C#N; O=C(C)N1CCC
    (CC1)c1ccc2N=CN(CC(=O)N(C)Cc3ccc(C#N)c(C
    l)c3)C(=O)c2c1; CN(Cc1ccc(C#N)c(Cl)c1)C(
    =O)CN2C=Nc3ccc(cc3C2=O)C4CCN(CC4)C(C)=O    		 2-[6-(1-acetylpiperidin-4-yl)-4-oxoquinazolin-3(4H)-yl]-N-[(3-chloro-4-cyanophenyl)methyl]-N-methylacetamide
    47649
    XXJ
    ZINC000263620469    		 2 C24 H20 F2 N4 O5 S InChI=1S/C24H20F2N4O5S/c2
    5-16-7-6-15(19(26)11-16)1
    3-29-23(31)20-21(27)18-10
    -14(12-28-22(18)30(33)24(
    20)32)8-9-36(34,35)17-4-2
    -1-3-5-17/h1-7,10-12,33H,
    8-9,13,27H2,(H,29,31);
    GNATXMRYUGEZME-UHFFFAOYSA-N    		 NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc
    (CC[S](=O)(=O)c4ccccc4)cc13; c1ccc(cc1)S
    (=O)(=O)CCc2cc3c(nc2)N(C(=O)C(=C3N)C(=O)
    NCc4ccc(cc4F)F)O    		 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide
    47650
    XXK
    CHEMBL3109185
    ZINC000095920801    		 1 C19 H17 N5 O3 InChI=1S/C19H17N5O3/c20-1
    2-8-11(9-13(25)10-12)17-2
    2-15-14-2-1-3-21-19(14)27
    -16(15)18(23-17)24-4-6-26
    -7-5-24/h1-3,8-10,25H,4-7
    ,20H2;
    GLRIVBFMSWURTM-UHFFFAOYSA-N    		 c1cc2c3c(c(nc(n3)c4cc(cc(c4)O)N)N5CCOCC5
    )oc2nc1; Nc1cc(O)cc(c1)c2nc(N3CCOCC3)c4o
    c5ncccc5c4n2; n1c(nc3c4cccnc4oc3c1N2CCOC
    C2)c5cc(N)cc(O)c5    		 3-amino-5-[4-(morpholin-4-yl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol
    47651
    XXL
    CHEMBL5647377
    ZINC000004475795    		 2 C12 H13 N O4 InChI=1S/C12H13NO4/c1-2-1
    6-12(15)7-13-9-5-3-4-6-10
    (9)17-8-11(13)14/h3-6H,2,
    7-8H2,1H3;
    PNKJMWWGWBCNQL-UHFFFAOYSA-N    		 CCOC(=O)CN1c2ccccc2OCC1=O; O=C(OCC)CN1c2
    c(OCC1=O)cccc2; CCOC(=O)CN1C(=O)COc2cccc
    c12    		 ethyl (3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate
    47652
    XXM
    ZINC000014854290    		 1 C5 H10 O5 InChI=1S/C5H10O5/c6-1-5(9
    )2-10-4(8)3(5)7/h3-4,6-9H
    ,1-2H2/t3-,4-,5+/m0/s1;
    ASNHGEVAWNWCRQ-VAYJURFESA-N    		 C1[C@@]([C@H]([C@H](O1)O)O)(CO)O; OCC1(C
    (C(OC1)O)O)O; OC[C]1(O)CO[CH](O)[CH]1O;
    OC[C@@]1(O)CO[C@H](O)[C@@H]1O; C1C(C(C(O
    1)O)O)(CO)O    		 3-C-(hydroxylmethyl)-alpha-D-erythrofuranose;
    alpha-D-apiose;
    3-C-(hydroxylmethyl)-alpha-D-erythrose;
    3-C-(hydroxylmethyl)-D-erythrose;
    3-C-(hydroxylmethyl)-erythrose;
    (2S,3R,4R)-4-(hydroxymethyl)oxolane-2,3,4-triol
    47653
    XXN    		 3 C8 H5 Cl2 N O2 InChI=1S/C8H5Cl2NO2/c9-3-
    1-2-4(10)6-5(3)7(12)8(13)
    11-6/h1-2,7,12H,(H,11,13)
    /t7-/m0/s1;
    JSUBYQLEJVQEIU-ZETCQYMHSA-N    		 O[C@@H]1C(=O)Nc2c(Cl)ccc(Cl)c12; O[CH]1C
    (=O)Nc2c(Cl)ccc(Cl)c12; c1cc(c2c(c1Cl)C(
    C(=O)N2)O)Cl; c1cc(c2c(c1Cl)[C@@H](C(=O)
    N2)O)Cl; Clc1ccc(Cl)c2c1NC(=O)C2O    		 (3S)-4,7-dichloro-3-hydroxy-1,3-dihydro-2H-indol-2-one
    47654
    XXO
    CHEMBL3613316
    ZINC000020357746    		 1 C10 H7 N O3 InChI=1S/C10H7NO3/c12-10(
    13)7-3-4-11-8(6-7)9-2-1-5
    -14-9/h1-6H,(H,12,13);
    RDJBDQGUVODXPZ-UHFFFAOYSA-N    		 c1cc(oc1)c2cc(ccn2)C(=O)O; c2(c1nccc(c1)
    C(O)=O)ccco2; OC(=O)c1ccnc(c1)c2occc2    		 2-(furan-2-yl)pyridine-4-carboxylic acid
    47655
    XXP
    ZINC000034951246    		 1 C6 H5 N O6 InChI=1S/C6H5NO6/c8-3-4(7
    (12)13)1-2-5(9)6(10)11/h1
    -3,8H,(H,10,11)/b2-1-,4-3
    +;
    UDOBAQIWFWMQMT-BXTBVDPRSA-N    		 C(=CC(=O)C(=O)O)C(=CO)[N+](=O)[O-]; [O-]
    [N+](=O)C(/C=C\C(=O)C(=O)O)=C/O; OC=C(C=
    CC(=O)C(O)=O)[N+]([O-])=O; O\C=C(/C=C\C(
    =O)C(O)=O)[N+]([O-])=O; C(=C/C(=O)C(=O)O
    )/C(=C\O)/[N+](=O)[O-]    		 2-KETO,5-NITRO,6-HYDROXY-3,5-HEXADIENOIC ACID
    47656
    XXQ
    CHEMBL4297455
    DB15121
    ZINC000113653985    		 3 C17 H10 F3 N5 O3 S InChI=1S/C17H10F3N5O3S/c1
    8-17(19,20)8-1-2-11-9(5-8
    )23-12(29-11)7-25-16(28)1
    5-14(21-3-4-22-15)10(24-2
    5)6-13(26)27/h1-5H,6-7H2,
    (H,26,27);
    YRGPAXAVTDMKDK-UHFFFAOYSA-N    		 c1cc2c(cc1C(F)(F)F)nc(s2)CN3C(=O)c4c(ncc
    n4)C(=N3)CC(=O)O; O=C(O)CC1=NN(Cc2nc3cc(
    ccc3s2)C(F)(F)F)C(=O)c2nccnc21; OC(=O)CC
    1=NN(Cc2sc3ccc(cc3n2)C(F)(F)F)C(=O)c4ncc
    nc14    		 (8-oxo-7-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl)acetic acid
    47657
    XXR
    ZINC000001532676    		 7 C6 H12 O5 InChI=1S/C6H12O5/c1-2-3(7
    )4(8)5(9)6(10)11-2/h2-10H
    ,1H3/t2-,3-,4+,5+,6+/m1/s
    1;
    SHZGCJCMOBCMKK-PQMKYFCFSA-N    		 C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O
    )O)O; OC1C(O)C(OC(O)C1O)C; C[C@H]1O[C@H]
    (O)[C@@H](O)[C@@H](O)[C@@H]1O; CC1C(C(C(
    C(O1)O)O)O)O; C[CH]1O[CH](O)[CH](O)[CH](
    O)[CH]1O    		 alpha-D-rhamnopyranose;
    alpha-D-rhamnose;
    6-deoxy-alpha-D-mannopyranose;
    D-rhamnose;
    rhamnose
    47658
    XXS    		 1 C20 H24 N6 O2 S InChI=1S/C20H24N6O2S/c1-1
    3-12-28-9-8-26(13)18-10-1
    7(20(6-7-20)29(2,21)27)23
    -19(24-18)14-4-3-5-16-15(
    14)11-22-25-16/h3-5,10-11
    ,13,21H,6-9,12H2,1-2H3,(H
    ,22,25)/t13-,29-/m1/s1;
    RGWFSUWYUBMWFI-JYCIKRDWSA-N    		 CC1COCCN1c2cc(nc(n2)c3cccc4c3cn[nH]4)C5(
    CC5)S(=N)(=O)C; C[C@@H]1COCCN1c2cc(nc(n2
    )c3cccc4c3cn[nH]4)C5(CC5)[S@](=N)(=O)C;
    C[CH]1COCCN1c2cc(nc(n2)c3cccc4[nH]ncc34)
    C5(CC5)[S](C)(=N)=O; C1(C)COCCN1c5cc(C2(
    S(C)(=N)=O)CC2)nc(c4cccc3c4cnn3)n5; C[C@
    @H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ncc34)C5
    (CC5)[S@](C)(=N)=O    		 4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}-1H-indazole
    47659
    XXT
    CHEMBL1165708
    ZINC000005722322    		 0 C19 H26 O7 InChI=1S/C19H26O7/c1-8-6-
    12-15(9(2)18(23)26-12)17(
    25-11(4)21)19(5)14(22)7-1
    3(16(8)19)24-10(3)20/h8,1
    2-17,22H,2,6-7H2,1,3-5H3/
    t8-,12+,13+,14+,15-,16-,1
    7+,19-/m1/s1;
    JXEGMONJOSAULB-IZZBGLMFSA-N    		 C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1
    [C@H](C[C@@H]3O)OC(=O)C)C)OC(=O)C)C(=C)C
    (=O)O2; C[CH]1C[CH]2OC(=O)C(=C)[CH]2[CH]
    (OC(C)=O)[C]3(C)[CH](O)C[CH](OC(C)=O)[CH
    ]13; C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C
    @H](OC(C)=O)[C@]3(C)[C@@H](O)C[C@H](OC(C
    )=O)[C@@H]13; CC1CC2C(C(C3(C1C(CC3O)OC(=
    O)C)C)OC(=O)C)C(=C)C(=O)O2    		 [(3aS,5R,5aS,6S,8S,8aS,9S,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate;
    Britannin
    47660
    XXU
    CHEMBL5745458    		 1 C24 H25 Cl2 N5 O3 InChI=1S/C24H25Cl2N5O3/c1
    -15-28-22-6-4-18(30-9-7-2
    9(8-10-30)16(2)32)12-19(2
    2)24(34)31(15)14-23(33)27
    -13-17-3-5-20(25)21(26)11
    -17/h3-6,11-12H,7-10,13-1
    4H2,1-2H3,(H,27,33);
    BBPZNXFFBLQKEF-UHFFFAOYSA-N    		 CC1=Nc2ccc(cc2C(=O)N1CC(=O)NCc3ccc(c(c3)
    Cl)Cl)N4CCN(CC4)C(=O)C; O=C(C)N1CCN(CC1)
    c1cc2C(=O)N(CC(=O)NCc3ccc(Cl)c(Cl)c3)C(C
    )=Nc2cc1; CC(=O)N1CCN(CC1)c2ccc3N=C(C)N(
    CC(=O)NCc4ccc(Cl)c(Cl)c4)C(=O)c3c2    		 2-[6-(4-acetylpiperazin-1-yl)-2-methyl-4-oxoquinazolin-3(4H)-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
    47661
    XXV    		 1 C19 H22 N6 O3 S InChI=1S/C19H22N6O3S/c1-1
    2-11-28-9-8-25(12)16-10-1
    5(19(4-5-19)29(20,26)27)2
    3-18(24-16)14-3-7-22-17-1
    3(14)2-6-21-17/h2-3,6-7,1
    0,12H,4-5,8-9,11H2,1H3,(H
    ,21,22)(H2,20,26,27)/t12-
    /m1/s1;
    XKCQCSLVYCUDFM-GFCCVEGCSA-N    		 C[CH]1COCCN1c2cc(nc(n2)c3ccnc4[nH]ccc34)
    C5(CC5)[S](N)(=O)=O; C[C@@H]1COCCN1c2cc(
    nc(n2)c3ccnc4[nH]ccc34)C5(CC5)[S](N)(=O)
    =O; CC1COCCN1c2cc(nc(n2)c3ccnc4c3cc[nH]4
    )C5(CC5)S(=O)(=O)N; C[C@@H]1COCCN1c2cc(n
    c(n2)c3ccnc4c3cc[nH]4)C5(CC5)S(=O)(=O)N;
    C1(N(CCOC1)c5cc(C2(CC2)S(N)(=O)=O)nc(c4
    ccnc3c4ccn3)n5)C    		 1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl}cyclopropane-1-sulfonamide
    47662
    XXW    		 1 C29 H34 F2 N6 O3 InChI=1S/C29H34F2N6O3/c1-
    19-6-7-26(40-9-8-35(3)4)1
    3-27(19)28(38)34-20(2)21-
    10-22(24-14-32-36(16-24)1
    8-39-5)12-23(11-21)25-15-
    33-37(17-25)29(30)31/h6-7
    ,10-17,20,29H,8-9,18H2,1-
    5H3,(H,34,38);
    LIRIQAQUTUHLJH-UHFFFAOYSA-N    		 Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3cnn
    (c3)C(F)F)c4cnn(c4)COC)OCCN(C)C; COCn1cc
    (cn1)c2cc(cc(c2)c3cnn(c3)C(F)F)[C@@H](C)
    NC(=O)c4cc(OCCN(C)C)ccc4C; Cc1ccc(cc1C(=
    O)NC(C)c2cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(c
    4)COC)OCCN(C)C; FC(F)n1cc(cn1)c1cc(cc(c1
    )c1cn(COC)nc1)C(C)NC(=O)c1cc(OCCN(C)C)cc
    c1C; COCn1cc(cn1)c2cc(cc(c2)c3cnn(c3)C(F
    )F)[CH](C)NC(=O)c4cc(OCCN(C)C)ccc4C    		 N-[(1R)-1-{(3M,5M)-3-[1-(difluoromethyl)-1H-pyrazol-4-yl]-5-[1-(methoxymethyl)-1H-pyrazol-4-yl]phenyl}ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
    47663
    XXX
    CHEMBL427409
    DB04808
    ZINC000004095654    		 15 C12 H26 N4 O6 InChI=1S/C12H26N4O6/c13-2
    -5-8(18)9(19)6(16)12(21-5
    )22-11-4(15)1-3(14)7(17)1
    0(11)20/h3-12,17-20H,1-2,
    13-16H2/t3-,4+,5-,6-,7+,8
    -,9-,10-,11-,12-/m1/s1;
    SYJXFKPQNSDJLI-HKEUSBCWSA-N    		 NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O
    )[CH]2O)[CH](N)[CH](O)[CH]1O; C1C(C(C(C(
    C1N)OC2C(C(C(C(O2)CN)O)O)N)O)O)N; NC[C@H
    ]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H
    ](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O; O
    (C1C(O)C(O)C(N)CC1N)C2OC(C(O)C(O)C2N)CN;
    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)CN)O)O
    )N)O)O)N    		 (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside;
    (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA N-3,4-DIOL;
    NEOMYCIN A;
    NEAMINE;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-D-glucoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-glucoside
    47664
    XXY    		 0 C12 H16 N5 O4 InChI=1S/C12H17N5O4/c1-6(
    18)10(13)11-16-8(2-7-3-14
    -5-15-7)12(21)17(11)4-9(1
    9)20/h3,5-6,10,18,21H,2,4
    ,13H2,1H3,(H,14,15)(H,19,
    20)/p-1/t6-,10+/m1/s1;
    PKFPQVBROAQRSI-LDWIPMOCSA-M    		 C[CH](O)[CH](N)c1nc(Cc2[nH]cnc2)c([O-])n
    1CC(O)=O; C[C@@H](O)[C@H](N)c1nc(Cc2[nH]
    cnc2)c([O-])n1CC(O)=O; [O-]c1c(nc(n1CC(=
    O)O)C(N)C(O)C)Cc2cncn2; CC(C(c1nc(c(n1CC
    (=O)O)[O-])Cc2cnc[nH]2)N)O; C[C@H]([C@@H
    ](c1nc(c(n1CC(=O)O)[O-])Cc2cnc[nH]2)N)O    		 2-[(1R,2R)-1-amino-2-hydroxypropyl]-1-(carboxymethyl)-4-(1H-imidazol-5-ylmethyl)-1H-imidazol-5-olate;
    CHROMOPHORE THR-HIS-GLY
    47665
    XXZ
    CHEMBL1221657
    DB08750
    ZINC000039187977    		 2 C20 H22 F N5 O InChI=1S/C20H22FN5O/c21-1
    5-2-1-3-16-17(15)18(23)25
    -20(24-16)8-10-26(11-9-20
    )19(27)14-6-4-13(12-22)5-
    7-14/h1-7,24H,8-12,22H2,(
    H2,23,25);
    SFPCNWQWKOUNRT-UHFFFAOYSA-N    		 c1cc2c(c(c1)F)C(=NC3(N2)CCN(CC3)C(=O)c4c
    cc(cc4)CN)N; NCc1ccc(cc1)C(=O)N2CCC3(CC2
    )Nc4cccc(F)c4C(=N3)N; O=C(c1ccc(cc1)CN)N
    4CCC3(N=C(c2c(cccc2F)N3)N)CC4    		 1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-AMINE;
    AR-C120011
    47666
    XY0    		 2 C16 H10 Cl N5 O3 S InChI=1S/C16H10ClN5O3S/c1
    7-8-1-2-11-9(5-8)20-12(26
    -11)7-22-16(25)15-14(18-3
    -4-19-15)10(21-22)6-13(23
    )24/h1-5H,6-7H2,(H,23,24);
    ROMXMTZHPGECLR-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)nc(s2)CN3C(=O)c4c(nccn4)C(=
    N3)CC(=O)O; OC(=O)CC1=NN(Cc2sc3ccc(Cl)cc
    3n2)C(=O)c4nccnc14; O=C(O)CC1=NN(Cc2nc3c
    c(Cl)ccc3s2)C(=O)c2nccnc21    		 {7-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-8-oxo-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl}acetic acid
    47667
    XY1
    ZINC000098209624    		 0 C15 H15 N3 O3 InChI=1S/C15H15N3O3/c16-8
    -7-10-1-6-14(19)13(9-10)1
    8-17-12-4-2-11(3-5-12)15(
    20)21/h1-6,9,19H,7-8,16H2
    ,(H,20,21)/b18-17+;
    DJIUQBSMFISUJY-ISLYRVAYSA-N    		 c1cc(ccc1C(=O)O)/N=N/c2cc(ccc2O)CCN; NCC
    c1ccc(O)c(c1)N=Nc2ccc(cc2)C(O)=O; c1cc(c
    cc1C(=O)O)N=Nc2cc(ccc2O)CCN; O=C(O)c2ccc
    (/N=N/c1cc(ccc1O)CCN)cc2    		 4-[(E)-[5-(2-azanylethyl)-2-oxidanyl-phenyl]diazenyl]benzoic acid;
    4-[5-(2-Aminoethyl)-2-hydroxyphenylazo]-benzoic acid
    47668
    XY2
    DB08751
    ZINC000016051901    		 1 C12 H15 N5 O4 InChI=1S/C12H15N5O4/c1-8(
    18)15(2)6-7-16(3)9-4-5-10
    (17(19)20)12-11(9)13-21-1
    4-12/h4-5H,6-7H2,1-3H3;
    YSVJZZZGPPWEIC-UHFFFAOYSA-N    		 CC(=O)N(C)CCN(C)c1ccc(c2c1non2)[N+](=O)[
    O-]; [O-][N+](=O)c1ccc(c2nonc12)N(CCN(C(
    =O)C)C)C; CN(CCN(C)c1ccc(c2nonc12)[N+]([
    O-])=O)C(C)=O    		 N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)ETHYLENEDIAMINE
    47669
    XY3
    CHEMBL1236871
    ZINC000058649382    		 2 C29 H31 F3 N6 O3 InChI=1S/C29H31F3N6O3/c1-
    19-3-4-21(15-20(19)6-8-24
    -17-34-27(26(33)40)36(24)
    2)28(41)35-23-7-5-22(25(1
    6-23)29(30,31)32)18-38-11
    -9-37(10-12-38)13-14-39/h
    3-5,7,15-17,39H,9-14,18H2
    ,1-2H3,(H2,33,40)(H,35,41
    );
    GOLRXYBFRBKBAG-UHFFFAOYSA-N    		 O=C(N)c4ncc(C#Cc1c(ccc(c1)C(=O)Nc2ccc(c(
    c2)C(F)(F)F)CN3CCN(CCO)CC3)C)n4C; Cn1c(c
    nc1C(N)=O)C#Cc2cc(ccc2C)C(=O)Nc3ccc(CN4C
    CN(CCO)CC4)c(c3)C(F)(F)F; Cc1ccc(cc1C#Cc
    2cnc(n2C)C(=O)N)C(=O)Nc3ccc(c(c3)C(F)(F)
    F)CN4CCN(CC4)CCO    		 5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)ethynyl]-1-methyl-1H-imidazole-2-carboxamide
    47670
    XY4
    ZINC000000396199    		 2 C10 H14 N2 O InChI=1S/C10H14N2O/c1-8(2
    )11-10(13)12-9-6-4-3-5-7-
    9/h3-8H,1-2H3,(H2,11,12,1
    3);
    CIBUQXSYGPGEGX-UHFFFAOYSA-N    		 CC(C)NC(=O)Nc1ccccc1; N(C(=O)Nc1ccccc1)C
    (C)C    		 N-phenyl-N'-propan-2-ylurea
    47671
    XY5    		 0 C16 H16 N4 O2 InChI=1S/C16H16N4O2/c17-1
    2-5-3-10-1-2-11-4-6-13(18
    -9-16(21)22)8-15(11)20-19
    -14(10)7-12/h3-8,18H,1-2,
    9,17H2,(H,21,22)/b20-19-;
    IKRVZASJFAMVAN-VXPUYCOJSA-N    		 c1cc2c(cc1N)N=Nc3cc(ccc3CC2)NCC(=O)O; c1
    cc2c(cc1N)/N=N\c3cc(ccc3CC2)NCC(=O)O; Nc
    1ccc2CCc3ccc(NCC(O)=O)cc3N=Nc2c1    		 2-[[(5~{Z})-8-azanyl-11,12-dihydrobenzo[c][1,2]benzodiazocin-3-yl]amino]ethanal
    47672
    XY6    		 8 C5 H10 O11 S2 InChI=1S/C5H10O11S2/c6-2-
    1-14-5(7)4(16-18(11,12)13
    )3(2)15-17(8,9)10/h2-7H,1
    H2,(H,8,9,10)(H,11,12,13)
    /t2-,3+,4-,5-/m1/s1;
    PCTZUCFLPZUYKQ-KKQCNMDGSA-N    		 C1[C@H]([C@@H]([C@H]([C@@H](O1)O)OS(=O)(
    =O)O)OS(=O)(=O)O)O; C1C(C(C(C(O1)O)OS(=O
    )(=O)O)OS(=O)(=O)O)O; O[C@@H]1CO[C@@H](O
    )[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O
    ; O[CH]1CO[CH](O)[CH](O[S](O)(=O)=O)[CH]
    1O[S](O)(=O)=O; OC1OCC(O)C(OS(=O)(=O)O)C
    1OS(=O)(=O)O    		 2,3-di-O-sulfo-beta-D-xylopyranose
    47673
    XY7    		 0 C9 H12 F N2 O7 P InChI=1S/C9H12FN2O7P/c10-
    6-7(14)4(3-18-20(16)17)19
    -8(6)12-2-1-5(13)11-9(12)
    15/h1-2,4,6-8,14,16-17H,3
    H2,(H,11,13,15)/t4-,6-,7-
    ,8-/m0/s1;
    SAPVPALVILMUHE-PSQAKQOGSA-N    		 C1=CN(C(=O)NC1=O)[C@@H]2[C@H]([C@H]([C@@
    H](O2)COP(O)O)O)F; O[CH]1[CH](F)[CH](O[C
    H]1COP(O)O)N2C=CC(=O)NC2=O; C1=CN(C(=O)N
    C1=O)C2C(C(C(O2)COP(O)O)O)F; C2(NC(=O)N(
    C1OC(C(C1F)O)COP(O)O)C=C2)=O; O[C@@H]1[C
    @H](F)[C@H](O[C@H]1COP(O)O)N2C=CC(=O)NC2
    =O    		 1-[2-deoxy-5-O-(dihydroxyphosphanyl)-2-fluoro-beta-L-ribofuranosyl]pyrimidine-2,4(1H,3H)-dione
    47674
    XY8
    CHEMBL4763822    		 1 C22 H26 F2 N6 InChI=1S/C22H26F2N6/c1-14
    (2)26-21-22(28-20-12-25-1
    5(3)10-19(20)27-21)30-8-6
    -29(7-9-30)13-16-4-5-17(2
    3)11-18(16)24/h4-5,10-12,
    14H,6-9,13H2,1-3H3,(H,26,
    27);
    RWZKAEHGFIQDFV-UHFFFAOYSA-N    		 Cc1cc2c(cn1)nc(c(n2)NC(C)C)N3CCN(CC3)Cc4
    ccc(cc4F)F; CC(C)Nc1nc2cc(C)ncc2nc1N3CCN
    (CC3)Cc4ccc(F)cc4F; CC(C)Nc1nc2cc(C)ncc2
    nc1N1CCN(Cc2ccc(F)cc2F)CC1    		 3-{4-[(2,4-difluorophenyl)methyl]piperazin-1-yl}-7-methyl-N-(propan-2-yl)pyrido[3,4-b]pyrazin-2-amine
    47675
    XY9    		 2 C5 H10 O14 S3 InChI=1S/C5H10O14S3/c6-5-
    4(19-22(13,14)15)3(18-21(
    10,11)12)2(1-16-5)17-20(7
    ,8)9/h2-6H,1H2,(H,7,8,9)(
    H,10,11,12)(H,13,14,15)/t
    2-,3+,4-,5-/m1/s1;
    HTLRKRSDQUPPML-KKQCNMDGSA-N    		 OC1OCC(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O
    )(=O)O; C1C(C(C(C(O1)O)OS(=O)(=O)O)OS(=O
    )(=O)O)OS(=O)(=O)O; C1[C@H]([C@@H]([C@H]
    ([C@@H](O1)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(
    =O)(=O)O; O[CH]1OC[CH](O[S](O)(=O)=O)[CH
    ](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O; O[C@
    @H]1OC[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)
    (=O)=O)[C@H]1O[S](O)(=O)=O    		 2,3,4-tri-O-sulfo-beta-D-xylopyranose
    47676
    XYA
    CHEMBL1236872
    DB03528
    ZINC000003978049    		 8 C10 H13 N5 O4 InChI=1S/C10H13N5O4/c11-8
    -5-9(13-2-12-8)15(3-14-5)
    10-7(18)6(17)4(1-16)19-10
    /h2-4,6-7,10,16-18H,1H2,(
    H2,11,12,13)/t4-,6+,7-,10
    -/m1/s1;
    OIRDTQYFTABQOQ-GAWUUDPSSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H](O
    )[C@H]3O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO)
    [CH](O)[CH]3O; n2c1c(ncnc1n(c2)C3OC(C(O)
    C3O)CO)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]
    ([C@H]([C@H](O3)CO)O)O)N; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)CO)O)O)N    		 2-(6-AMINO-OCTAHYDRO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL;
    9-BETA-D-XYLOFURANOSYL-ADENINE
    47677
    XYB
    ZINC000004095691    		 0 C10 H18 O9 InChI=1S/C10H18O9/c11-3-1
    -18-10(8(15)5(3)12)19-4-2
    -17-9(16)7(14)6(4)13/h3-1
    6H,1-2H2/t3-,4-,5+,6+,7-,
    8-,9-,10+/m1/s1;
    LGQKSQQRKHFMLI-SJYYZXOBSA-N    		 C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2C
    O[C@H]([C@@H]([C@H]2O)O)O)O)O)O; O[CH]1C
    O[CH](O[CH]2CO[CH](O)[CH](O)[CH]2O)[CH](
    O)[CH]1O; O[C@@H]1CO[C@@H](O[C@@H]2CO[C@
    @H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O; O
    (C1COC(O)C(O)C1O)C2OCC(O)C(O)C2O; C1C(C(
    C(C(O1)OC2COC(C(C2O)O)O)O)O)O    		 4-O-beta-D-xylopyranosyl-beta-D-xylopyranose;
    xylobiose
    47678
    XYC
    CHEMBL4091021
    ZINC000002045921    		 0 C8 H15 N O2 InChI=1S/C8H15NO2/c9-7(8(
    10)11)5-6-3-1-2-4-6/h6-7H
    ,1-5,9H2,(H,10,11)/t7-/m0
    /s1;
    KDYAKYRBGLKMAK-ZETCQYMHSA-N    		 N[C@@H](CC1CCCC1)C(O)=O; N[CH](CC1CCCC1)
    C(O)=O; C1CCC(C1)CC(C(=O)O)N; C1CCC(C1)C
    [C@@H](C(=O)O)N    		 (2~{S})-2-azanyl-3-cyclopentyl-propanoic acid
    47679
    XYD
    CHEMBL249120
    DB02163
    ZINC000003860836    		 5 C8 H11 N InChI=1S/C8H11N/c1-6-3-4-
    7(2)8(9)5-6/h3-5H,9H2,1-2
    H3;
    VOWZNBNDMFLQGM-UHFFFAOYSA-N    		 Nc1cc(ccc1C)C; Cc1ccc(C)c(N)c1; Cc1ccc(c
    (c1)N)C    		 2,5-DIMETHYLANILINE;
    2,5-XYLIDINE
    47680
    XYE
    CHEMBL5895336    		 1 C23 H32 Cl N3 O3 InChI=1S/C23H32ClN3O3/c1-
    14-10-20(16(11-17(14)24)2
    2(2,3)4)29-13-19-15-12-27
    (9-8-18(15)25-26-19)21(28
    )30-23(5,6)7/h10-11H,8-9,
    12-13H2,1-7H3,(H,25,26);
    AEKYEOXDOBSHHC-UHFFFAOYSA-N    		 Cc1cc(OCc2n[nH]c3CCN(Cc23)C(=O)OC(C)(C)C
    )c(cc1Cl)C(C)(C)C; CC(C)(C)c1cc(Cl)c(C)c
    c1OCc1n[NH]c2CCN(Cc21)C(=O)OC(C)(C)C; Cc
    1cc(c(cc1Cl)C(C)(C)C)OCc2c3c([nH]n2)CCN(
    C3)C(=O)OC(C)(C)C    		 tert-butyl 3-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate
    47681
    XYF    		 4 C5 H8 F O5 InChI=1S/C5H8FO5/c6-4-2(8
    )1(7)3(9)5(10)11-4/h1-5,7
    -9H/q-1/t1-,2-,3+,4-,5?/m
    0/s1;
    CSWSGZBYLQUXQI-ZAMRNKCBSA-N    		 [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O)F)[O
    -])O)O; [O-]C1OC(F)C(O)C(O)C1O; O[C@H]1[
    C@H]([O-])O[C@H](F)[C@@H](O)[C@@H]1O; C1
    (C(C(OC(C1O)F)[O-])O)O; O[CH]1[CH]([O-])
    O[CH](F)[CH](O)[CH]1O    		 5(R)-fluoro-beta-D-xylopyranose;
    5(R)-fluoro-beta-D-xylose;
    5(R)-fluoro-D-xylose;
    5(R)-fluoro-xylose
    47682
    XYG    		 0 C14 H13 N3 O4 InChI=1S/C14H13N3O4/c1-8(
    15)13-16-11(14(21)17(13)7
    -12(19)20)6-9-2-4-10(18)5
    -3-9/h2-6,15,18H,7H2,1H3,
    (H,19,20)/b11-6-,15-8+;
    FSJJUXNBJXUIPS-HUYCBWRHSA-N    		 CC(=N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)
    =O; O=C1C(\N=C(C(=[N@H])C)N1CC(=O)O)=C\c
    2ccc(O)cc2; [H]/N=C(\C)/C1=N/C(=C\c2ccc(
    cc2)O)/C(=O)N1CC(=O)O; CC(=N)C1=NC(=Cc2c
    cc(O)cc2)C(=O)N1CC(O)=O; [H]N=C(C)C1=NC(
    =Cc2ccc(cc2)O)C(=O)N1CC(=O)O    		 [(4Z)-2-[(1Z)-ETHANIMIDOYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID;
    CHROMOPHORE (DECARBOXYLATED ASP-TYR-GLY)
    47683
    XYH
    DB03734    		 6 C5 H8 N O7 InChI=1S/C5H9NO7/c7-1(3(9
    )5(11)12)2(8)4(10)6-13/h1
    -3,7-9,13H,(H,6,10)(H,11,
    12)/p-1/t1-,2-,3+/m0/s1;
    DMGBHBFPSRKPBV-XZIMBLGRSA-M    		 O=C(NO)C(O)C(O)C(O)C([O-])=O; [C@H]([C@@
    H](C(=O)NO)O)([C@H](C(=O)[O-])O)O; ONC(=
    O)[CH](O)[CH](O)[CH](O)C([O-])=O; C(C(C(
    =O)NO)O)(C(C(=O)[O-])O)O; ONC(=O)[C@@H](
    O)[C@H](O)[C@@H](O)C([O-])=O    		 XYLAROHYDROXAMATE
    47684
    XYI    		 1 C30 H38 N6 O2 InChI=1S/C30H38N6O2/c1-20
    (2)36-19-27(17-32-36)25-1
    3-23(12-24(14-25)26-16-31
    -35(7)18-26)22(4)33-30(37
    )29-15-28(9-8-21(29)3)38-
    11-10-34(5)6/h8-9,12-20,2
    2H,10-11H2,1-7H3,(H,33,37
    );
    LTEWJTZEESPYMK-UHFFFAOYSA-N    		 Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cnn(c3)
    C(C)C)c4cnn(c4)C)OCCN(C)C; Cc1ccc(cc1C(=
    O)N[C@H](C)c2cc(cc(c2)c3cnn(c3)C(C)C)c4c
    nn(c4)C)OCCN(C)C; CC(C)n1cc(cn1)c1cc(cc(
    c1)c1cn(C)nc1)C(C)NC(=O)c1cc(OCCN(C)C)cc
    c1C; CC(C)n1cc(cn1)c2cc(cc(c2)c3cnn(C)c3
    )[C@@H](C)NC(=O)c4cc(OCCN(C)C)ccc4C; CC(
    C)n1cc(cn1)c2cc(cc(c2)c3cnn(C)c3)[CH](C)
    NC(=O)c4cc(OCCN(C)C)ccc4C    		 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-{(3M,5P)-3-(1-methyl-1H-pyrazol-4-yl)-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]phenyl}ethyl]benzamide
    47685
    XYJ    		 1 C16 H24 N6 O6 S2 InChI=1S/C16H24N6O6S2/c1-
    20-13-12(14(24)21(2)16(20
    )25)17-15(18-13)29-9-3-11
    (23)19-30(26,27)10-6-22-4
    -7-28-8-5-22/h3-10H2,1-2H
    3,(H,17,18)(H,19,23);
    JUFGUKJIZDHLKW-UHFFFAOYSA-N    		 CN1c2c(nc([nH]2)SCCC(=O)NS(=O)(=O)CCN3CC
    OCC3)C(=O)N(C1=O)C; C(NS(CCN1CCOCC1)(=O)
    =O)(CCSc3nc2c(C(N(C(N2C)=O)C)=O)n3)=O; C
    N1C(=O)N(C)c2[nH]c(SCCC(=O)N[S](=O)(=O)C
    CN3CCOCC3)nc2C1=O    		 3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]-N-{[2-(morpholin-4-yl)ethyl]sulfonyl}propanamide
    47686
    XYK
    CHEMBL4650327
    DB16707    		 1 C17 H10 F3 N3 O3 S2 InChI=1S/C17H10F3N3O3S2/c
    18-17(19,20)8-1-2-13-12(3
    -8)21-14(28-13)5-23-16(26
    )10-7-27-6-9(10)11(22-23)
    4-15(24)25/h1-3,6-7H,4-5H
    2,(H,24,25);
    ORQGHAJIWGGFJK-UHFFFAOYSA-N    		 OC(=O)CC1=NN(Cc2sc3ccc(cc3n2)C(F)(F)F)C(
    =O)c4cscc14; O=C(O)CC1=NN(Cc2nc3cc(ccc3s
    2)C(F)(F)F)C(=O)c2cscc21; c1cc2c(cc1C(F)
    (F)F)nc(s2)CN3C(=O)c4cscc4C(=N3)CC(=O)O    		 (4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrothieno[3,4-d]pyridazin-1-yl)acetic acid
    47687
    XYL
    CHEMBL96783
    DB11195
    ZINC000100018612    		 66 C5 H12 O5 InChI=1S/C5H12O5/c6-1-3(8
    )5(10)4(9)2-7/h3-10H,1-2H
    2/t3-,4+,5+;
    HEBKCHPVOIAQTA-SCDXWVJYSA-N    		 C([C@@H](C([C@@H](CO)O)O)O)O; C(C(C(C(CO
    )O)O)O)O; OC[CH](O)[CH](O)[CH](O)CO; OC[
    C@H](O)[C@@H](O)[C@H](O)CO; OC(CO)C(O)C(
    O)CO    		 Xylitol;
    D-Xylitol
    47688
    XYM    		 3 C5 H6 O5 S InChI=1S/C5H6O5S/c6-3(5(9
    )10)1-11-2-4(7)8/h1,6H,2H
    2,(H,7,8)(H,9,10)/b3-1-;
    IXLZHTPCCBDKBW-IWQZZHSRSA-N    		 C(C(=O)O)SC=C(C(=O)O)O; OC(=O)CS\C=C(/O)
    C(O)=O; C(C(=O)O)S/C=C(/C(=O)O)\O; OC(=O
    )CSC=C(O)C(O)=O    		 (2Z)-3-[(carboxymethyl)sulfanyl]-2-hydroxyprop-2-enoic acid;
    (2Z)-2-hydroxy-3-(carboxymethylthio)propenoic acid
    47689
    XYN
    CHEMBL259106
    ZINC000003652617    		 1 C5 H6 O5 S InChI=1S/C5H6O5S/c6-3(5(9
    )10)1-11-2-4(7)8/h1-2H2,(
    H,7,8)(H,9,10);
    FDUKYMHTXNDQPD-UHFFFAOYSA-N    		 C(C(=O)C(=O)O)SCC(=O)O; OC(=O)CSCC(=O)C(
    O)=O    		 3-[(carboxymethyl)sulfanyl]-2-oxopropanoic acid;
    3-(carboxymethylthio)-2-oxopropanoic acid
    47690
    XYO
    ZINC000066322719    		 1 C12 H11 Br N2 O2 InChI=1S/C12H11BrN2O2/c1-
    2-17-12(16)11-7-10(14-15-
    11)8-4-3-5-9(13)6-8/h3-7H
    ,2H2,1H3,(H,14,15);
    KUJTYJNKBBDFIY-UHFFFAOYSA-N    		 CCOC(=O)c1cc([NH]n1)c1cccc(Br)c1; CCOC(=
    O)c1cc([nH]n1)c2cccc(Br)c2; CCOC(=O)c1cc
    ([nH]n1)c2cccc(c2)Br    		 ethyl (5P)-5-(3-bromophenyl)-1H-pyrazole-3-carboxylate
    47691
    XYP
    ZINC000001529215    		 1087 C5 H10 O5 InChI=1S/C5H10O5/c6-2-1-1
    0-5(9)4(8)3(2)7/h2-9H,1H2
    /t2-,3+,4-,5-/m1/s1;
    SRBFZHDQGSBBOR-KKQCNMDGSA-N    		 C1C(C(C(C(O1)O)O)O)O; O[C@@H]1CO[C@@H](O
    )[C@H](O)[C@H]1O; C1[C@H]([C@@H]([C@H]([
    C@@H](O1)O)O)O)O; O[CH]1CO[CH](O)[CH](O)
    [CH]1O; OC1C(O)COC(O)C1O    		 beta-D-xylopyranose;
    beta-D-xylose;
    D-xylose;
    xylose
    47692
    XYQ
    ZINC000058661159    		 3 C17 H25 N5 O15 P2 InChI=1S/C17H25N5O15P2/c1
    -6(23)34-17-13(27)11(25)8
    (36-17)3-33-39(30,31)37-3
    8(28,29)32-2-7-10(24)12(2
    6)16(35-7)22-5-21-9-14(18
    )19-4-20-15(9)22/h4-5,7-8
    ,10-13,16-17,24-27H,2-3H2
    ,1H3,(H,28,29)(H,30,31)(H
    2,18,19,20)/t7-,8-,10-,11
    -,12-,13-,16-,17+/m1/s1;
    IJOUKWCBVUMMCR-DLFWLGJNSA-N    		 CC(=O)O[CH]1O[CH](CO[P](O)(=O)O[P](O)(=O
    )OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)nc
    nc34)[CH](O)[CH]1O; CC(=O)OC1C(C(C(O1)CO
    P(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3nc
    nc4N)O)O)O)O; CC(=O)O[C@@H]1[C@@H]([C@@H
    ]([C@H](O1)CO[P@@](=O)(O)O[P@](=O)(O)OC[
    C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc
    4N)O)O)O)O; CC(=O)O[C@H]1O[C@H](CO[P@](O
    )(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O
    )[C@@H]2O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H
    ]1O; O=C(OC1OC(C(O)C1O)COP(=O)(O)OP(=O)(
    O)OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O)C    		 (2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL ACETATE;
    ACETYL-RIBOSYL-ADP
    47693
    XYR    		 1 C28 H32 F2 N6 O2 InChI=1S/C28H32F2N6O2/c1-
    18-6-7-25(38-9-8-34(3)4)1
    3-26(18)27(37)33-19(2)20-
    10-21(23-14-31-35(5)16-23
    )12-22(11-20)24-15-32-36(
    17-24)28(29)30/h6-7,10-17
    ,19,28H,8-9H2,1-5H3,(H,33
    ,37);
    RPSOBHALDUJHHY-UHFFFAOYSA-N    		 Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cnn(c3)
    C(F)F)c4cnn(c4)C)OCCN(C)C; FC(F)n1cc(cn1
    )c1cc(cc(c1)c1cn(C)nc1)C(C)NC(=O)c1cc(OC
    CN(C)C)ccc1C; C[C@@H](NC(=O)c1cc(OCCN(C)
    C)ccc1C)c2cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(
    C)c4; C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2
    cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(C)c4; Cc1c
    cc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3cnn(c3)
    C(F)F)c4cnn(c4)C)OCCN(C)C    		 N-{(1R)-1-[(3P,5M)-3-[1-(difluoromethyl)-1H-pyrazol-4-yl]-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
    47694
    XYS
    DB03389
    ZINC000001529214    		 316 C5 H10 O5 InChI=1S/C5H10O5/c6-2-1-1
    0-5(9)4(8)3(2)7/h2-9H,1H2
    /t2-,3+,4-,5+/m1/s1;
    SRBFZHDQGSBBOR-LECHCGJUSA-N    		 C1C(C(C(C(O1)O)O)O)O; O[CH]1CO[CH](O)[CH
    ](O)[CH]1O; C1[C@H]([C@@H]([C@H]([C@H](O
    1)O)O)O)O; O[C@@H]1CO[C@H](O)[C@H](O)[C@
    H]1O; OC1C(O)COC(O)C1O    		 alpha-D-xylopyranose;
    alpha-D-xylose;
    D-xylose;
    xylose;
    XYLOPYRANOSE
    47695
    XYT    		 0 C12 H23 O14 P InChI=1S/C12H23O14P/c13-1
    -3-10(7(16)8(17)11(19)24-
    3)26-12-9(18)6(15)5(14)4(
    25-12)2-23-27(20,21)22/h3
    -19H,1-2H2,(H2,20,21,22)/
    t3-,4-,5-,6+,7-,8-,9-,10-
    ,11-,12+/m1/s1;
    ITPHOIFCAFNCLL-QRZGKKJRSA-N    		 C(C1C(C(C(C(O1)O)O)O)OC2C(C(C(C(O2)COP(=
    O)(O)O)O)O)O)O; C([C@@H]1[C@H]([C@@H]([C
    @H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H](
    [C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O; OC[
    CH]1O[CH](O)[CH](O)[CH](O)[CH]1O[CH]2O[C
    H](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]2O; O
    C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]
    1O[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[
    C@H](O)[C@H]2O    		 Cellobiose-6-phosphate
    47696
    XYU
    CHEMBL5418335    		 8 C51 H81 N O13 InChI=1S/C51H81NO13/c1-30
    -16-12-11-13-17-31(2)42(6
    1-8)28-38-21-19-36(7)51(6
    0,65-38)48(57)49(58)52-23
    -15-14-18-39(52)50(59)64-
    43(33(4)26-37-20-22-40(53
    )44(27-37)62-9)29-41(54)3
    2(3)25-35(6)46(56)47(63-1
    0)45(55)34(5)24-30/h11-13
    ,16-17,25,30,32-34,36-44,
    46-47,53-54,56,60H,14-15,
    18-24,26-29H2,1-10H3/b13-
    11+,16-12+,31-17+,35-25+/
    t30-,32-,33-,34-,36-,37+,
    38+,39+,40-,41-,42+,43+,4
    4-,46-,47+,51-/m1/s1;
    IONVFRIQYMBCJN-PBSUYJRDSA-N    		 CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(
    C(CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C
    )CC4CCC(C(C4)OC)O)O)C)C)O)OC)C)C)C)OC; C
    [C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@
    H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H]
    ([C@@H](C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C
    (=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H](
    [C@@H](C4)OC)O)O)C)/C)O)OC)C)C)/C)OC; CO
    [CH]1C[CH](CC[CH]1O)C[CH](C)[CH]2C[CH](O
    )[CH](C)C=C(C)[CH](O)[CH](OC)C(=O)[CH](C
    )C[CH](C)C=CC=CC=C(C)[CH](C[CH]3CC[CH](C
    )[C](O)(O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)
    OC; CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C
    )[C@@H]2C[C@@H](O)[C@H](C)\C=C(/C)[C@@H]
    (O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/
    C=C/C=C(\C)[C@H](C[C@@H]3CC[C@@H](C)[C@@
    ](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC
    ; OC1CCC(CC1OC)CC(C)C1OC(=O)C2CCCCN2C(=O
    )C(=O)C2(O)OC(CC(OC)C(C)=CC=CC=CC(C)CC(C
    )C(=O)C(OC)C(O)C(C)=CC(C)C(O)C1)CCC2C    		 (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone
    47697
    XYV
    CHEMBL170518
    ZINC000003915682    		 1 C22 H30 O6 InChI=1S/C22H30O6/c1-11-6
    -16-20(26,18(11)25)9-14(1
    0-23)7-15-17-19(4,5)21(17
    ,28-13(3)24)8-12(2)22(15,
    16)27/h6-7,12,15-17,23,26
    -27H,8-10H2,1-5H3/t12-,15
    +,16-,17-,20-,21+,22-/m1/
    s1;
    BOJKFRKNLSCGHY-HXGSDTCMSA-N    		 CC1CC2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C
    3)CO)O)C)O)OC(=O)C; C[CH]1C[C]2(OC(C)=O)
    [CH]([CH]3C=C(CO)C[C]4(O)[CH](C=C(C)C4=O
    )[C]13O)C2(C)C; C[C@@H]1C[C@@]2([C@@H](C
    2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(
    CC(=C3)CO)O)C)O)OC(=O)C; C12(C4C(CC(CO)=
    CC1C3C(CC2C)(C3(C)C)OC(=O)C)(C(C(=C4)C)=
    O)O)O; C[C@@H]1C[C@]2(OC(C)=O)[C@H]([C@@
    H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C
    @@]13O)C2(C)C    		 prostratin;
    12-deoxyphorbol-13-acetate;
    (1aR,1bS,4aR,7aS,7bR,8R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate
    47698
    XYW
    CHEMBL3628627
    ZINC000263620900    		 2 C30 H26 F2 N6 O5 S3 InChI=1S/C30H26F2N6O5S3/c
    1-45(39,40)22-8-3-6-20(18
    -22)34-29-33-12-11-25(35-
    29)27-26(36-30(44-27)38-1
    3-15-43-16-14-38)19-5-2-7
    -21(17-19)37-46(41,42)28-
    23(31)9-4-10-24(28)32/h2-
    12,17-18,37H,13-16H2,1H3,
    (H,33,34,35);
    POWKQVBMRCSBOT-UHFFFAOYSA-N    		 CS(=O)(=O)c1cccc(c1)Nc2nccc(n2)c3c(nc(s3
    )N4CCOCC4)c5cccc(c5)NS(=O)(=O)c6c(cccc6F
    )F; C[S](=O)(=O)c1cccc(Nc2nccc(n2)c3sc(n
    c3c4cccc(N[S](=O)(=O)c5c(F)cccc5F)c4)N6C
    COCC6)c1    		 2,6-bis(fluoranyl)-N-[3-[5-[2-[(3-methylsulfonylphenyl)amino]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
    47699
    XYX    		 1 C24 H23 B N O5 InChI=1S/C24H23BNO5/c1-16
    (27)17-8-10-18(11-9-17)20
    -5-3-7-22(14-20)26-23(28)
    13-12-19-4-2-6-21-15-31-2
    5(29,30)24(19)21/h2-11,14
    ,29-30H,12-13,15H2,1H3,(H
    ,26,28)/q-1;
    OUDDKMXJHGOSNX-UHFFFAOYSA-N    		 [B-]1(c2c(cccc2CCC(=O)Nc3cccc(c3)c4ccc(c
    c4)C(=O)C)CO1)(O)O; CC(=O)c1ccc(cc1)c2cc
    cc(NC(=O)CCc3cccc4CO[B-](O)(O)c34)c2    		 3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-5-yl]-~{N}-[3-(4-ethanoylphenyl)phenyl]propanamide
    47700
    XYY
    ZINC000584905756    		 1 C19 H21 Cl N4 O4 S InChI=1S/C19H21ClN4O4S/c1
    -23(29(3,27)28)11-14-8-12
    (4-6-16(14)20)15(10-19(25
    )26)13-5-7-18-17(9-13)21-
    22-24(18)2/h4-9,15H,10-11
    H2,1-3H3,(H,25,26)/t15-/m
    0/s1;
    USDLDJOPUXHGLC-HNNXBMFYSA-N    		 CN(Cc1cc(ccc1Cl)[CH](CC(O)=O)c2ccc3n(C)n
    nc3c2)[S](C)(=O)=O; CN(Cc1cc(ccc1Cl)[C@H
    ](CC(O)=O)c2ccc3n(C)nnc3c2)[S](C)(=O)=O;
    Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(c(c3)CN
    (C)S(=O)(=O)C)Cl; Cn1c2ccc(cc2nn1)[C@@H]
    (CC(=O)O)c3ccc(c(c3)CN(C)S(=O)(=O)C)Cl    		 (3s)-{4-Chloro-3-[(N-methylmethanesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl) propanoic acid
    47701
    XYZ    		 6 C5 H10 O5 InChI=1S/C5H10O5/c6-1-2-3
    (7)4(8)5(9)10-2/h2-9H,1H2
    /t2-,3+,4-,5-/m1/s1;
    HMFHBZSHGGEWLO-KKQCNMDGSA-N    		 C(C1C(C(C(O1)O)O)O)O; OC[C@H]1O[C@@H](O)
    [C@H](O)[C@H]1O; OC[CH]1O[CH](O)[CH](O)[
    CH]1O; C([C@@H]1[C@@H]([C@H]([C@@H](O1)O
    )O)O)O; OC1C(OC(O)C1O)CO    		 beta-D-xylofuranose;
    beta-D-xylose;
    D-xylose;
    xylose
    47702
    XZ0
    CHEMBL5542749    		 4 C22 H27 Cl2 N3 O InChI=1S/C22H27Cl2N3O/c1-
    16-14-27(21(15-28-16)12-1
    7-2-4-18(23)5-3-17)20-7-1
    0-26(11-8-20)22-13-19(24)
    6-9-25-22/h2-6,9,13,16,20
    -21H,7-8,10-12,14-15H2,1H
    3/t16-,21-/m0/s1;
    GQUVGWGVUVRLTF-KKSFZXQISA-N    		 CC1CN(C(CO1)Cc2ccc(cc2)Cl)C3CCN(CC3)c4cc
    (ccn4)Cl; C[C@H]1CN([C@H](CO1)Cc2ccc(cc2
    )Cl)C3CCN(CC3)c4cc(ccn4)Cl; C[CH]1CN(C2C
    CN(CC2)c3cc(Cl)ccn3)[CH](CO1)Cc4ccc(Cl)c
    c4; C[C@H]1CN(C2CCN(CC2)c3cc(Cl)ccn3)[C@
    H](CO1)Cc4ccc(Cl)cc4    		 (2~{S},5~{S})-4-[1-(4-chloranylpyridin-2-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methyl-morpholine
    47703
    XZ1
    ZINC000022056459    		 4 C15 H11 Cl F N3 O2 InChI=1S/C15H11ClFN3O2/c1
    -22-14-6-12-9(5-13(14)21)
    15(19-7-18-12)20-8-2-3-11
    (17)10(16)4-8/h2-7,21H,1H
    3,(H,18,19,20);
    JLVTVCRXFMLUIF-UHFFFAOYSA-N    		 COc1cc2c(cc1O)c(ncn2)Nc3ccc(c(c3)Cl)F; C
    Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O    		 4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-ol
    47704
    XZ2
    ZINC000095921389    		 1 C17 H16 Cl F N2 O5 S InChI=1S/C17H16ClFN2O5S/c
    1-20(2)27(25,26)14-6-13(2
    2)16(23)15-10(14)8-21(17(
    15)24)7-9-3-4-12(19)11(18
    )5-9/h3-6,22-23H,7-8H2,1-
    2H3;
    AUHJAAAKTCEGOJ-UHFFFAOYSA-N    		 CN(C)[S](=O)(=O)c1cc(O)c(O)c2C(=O)N(Cc3c
    cc(F)c(Cl)c3)Cc12; CN(C)S(=O)(=O)c1cc(c(
    c2c1CN(C2=O)Cc3ccc(c(c3)Cl)F)O)O; O=S(=O
    )(c2cc(O)c(O)c1C(=O)N(Cc12)Cc3ccc(F)c(Cl
    )c3)N(C)C    		 2-(3-chloro-4-fluorobenzyl)-6,7-dihydroxy-N,N-dimethyl-1-oxo-2,3-dihydro-1H-isoindole-4-sulfonamide
    47705
    XZ3
    CHEMBL5431157    		 6 C52 H83 N O13 InChI=1S/C52H83NO13/c1-31
    -17-13-12-14-18-32(2)42(6
    1-8)29-39-22-20-37(7)52(6
    0,66-39)49(57)50(58)53-24
    -16-15-19-40(53)51(59)65-
    44(34(4)27-38-21-23-41(54
    )45(28-38)63-10)30-43(62-
    9)33(3)26-36(6)47(56)48(6
    4-11)46(55)35(5)25-31/h12
    -14,17-18,26,31,33-35,37-
    45,47-48,54,56,60H,15-16,
    19-25,27-30H2,1-11H3/b14-
    12+,17-13+,32-18+,36-26+/
    t31-,33-,34-,35-,37-,38+,
    39+,40+,41-,42+,43-,44+,4
    5-,47-,48+,52-/m1/s1;
    BLFAIXPYVCRLSD-IBSUAFAJSA-N    		 CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(
    C(CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C
    )CC4CCC(C(C4)OC)O)OC)C)C)O)OC)C)C)C)OC;
    OC1CCC(CC1OC)CC(C)C1OC(=O)C2CCCCN2C(=O)C
    (=O)C2(O)OC(CC(OC)C(C)=CC=CC=CC(C)CC(C)C
    (=O)C(OC)C(O)C(C)=CC(C)C(OC)C1)CCC2C; CO
    [C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H
    ]2C[C@@H](OC)[C@H](C)\C=C(/C)[C@@H](O)[C
    @@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C
    =C(\C)[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(
    O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC; C[C
    @@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H]
    (C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H]([
    C@@H](C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=
    O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C
    @@H](C4)OC)O)OC)C)/C)O)OC)C)C)/C)OC; CO[
    CH]1C[CH](CC[CH]1O)C[CH](C)[CH]2C[CH](OC
    )[CH](C)C=C(C)[CH](O)[CH](OC)C(=O)[CH](C
    )C[CH](C)C=CC=CC=C(C)[CH](C[CH]3CC[CH](C
    )[C](O)(O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)
    OC    		 (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-5,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone
    47706
    XZ4
    CHEMBL4105456    		 1 C20 H18 F2 N4 O6 InChI=1S/C20H18F2N4O6/c1-
    31-14-6-5-12-17(23-9-15(2
    7)32-2)16(20(29)26(30)18(
    12)25-14)19(28)24-8-10-3-
    4-11(21)7-13(10)22/h3-7,2
    3,30H,8-9H2,1-2H3,(H,24,2
    8);
    NXNKYHOHXLLTIR-UHFFFAOYSA-N    		 COC(=O)CNC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N
    (O)c3nc(OC)ccc13; COc1ccc2c(n1)N(C(=O)C(
    =C2NCC(=O)OC)C(=O)NCc3ccc(cc3F)F)O    		 methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-7-methoxy-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate
    47707
    XZ5
    CHEMBL25028
    DB14090
    ZINC000004658606    		 8 C2 H6 O2 S InChI=1S/C2H6O2S/c1-5(2,3
    )4/h1-2H3;
    HHVIBTZHLRERCL-UHFFFAOYSA-N    		 CS(=O)(=O)C; C[S](C)(=O)=O; CS(C)(=O)=O (methanesulfonyl)methane
    47708
    XZ6    		 1 C8 H9 N2 O2 S InChI=1S/C8H9N2O2S/c1-5-4
    -13-8-9-6(3-11)2-7(12)10(
    5)8/h4,11H,2-3H2,1H3;
    SALJLBCFMZAZLL-UHFFFAOYSA-N    		 CC1=CSC2=[N]1C(=O)CC(=N2)CO; Cc1csc2N=C(
    CO)CC(=O)[n]12    		 7-(hydroxymethyl)-3-methyl-6~{H}-[1,3]thiazolo[3,2-a]pyrimidin-5-one
    47709
    XZ7
    CHEMBL4650322
    DB16700    		 2 C23 H22 Cl2 F3 N O3 InChI=1S/C23H22Cl2F3NO3/c
    1-12(23(26,27)28)21(14-4-
    7-16(24)8-5-14)22(32)29-1
    9-10-15(6-9-18(19)25)17(1
    1-20(30)31)13-2-3-13/h4-1
    0,12-13,17,21H,2-3,11H2,1
    H3,(H,29,32)(H,30,31)/t12
    -,17+,21+/m1/s1;
    NCRMKIWHFXSBGZ-CNBXIYLPSA-N    		 CC(C(c1ccc(cc1)Cl)C(=O)Nc2cc(ccc2Cl)C(CC
    (=O)O)C3CC3)C(F)(F)F; C[C@H]([C@@H](c1cc
    c(cc1)Cl)C(=O)Nc2cc(ccc2Cl)[C@@H](CC(=O)
    O)C3CC3)C(F)(F)F; C[C@H]([C@H](C(=O)Nc1c
    c(ccc1Cl)[C@@H](CC(O)=O)C2CC2)c3ccc(Cl)c
    c3)C(F)(F)F; C[CH]([CH](C(=O)Nc1cc(ccc1C
    l)[CH](CC(O)=O)C2CC2)c3ccc(Cl)cc3)C(F)(F
    )F; c2(c(Cl)ccc(C(CC(=O)O)C1CC1)c2)NC(C(
    c3ccc(Cl)cc3)C(C(F)(F)F)C)=O    		 Runcaciguat;
    (3S)-3-(4-chloro-3-{[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino}phenyl)-3-cyclopropylpropanoic acid
    47710
    XZ8
    CHEMBL3810303
    ZINC000018125982    		 2 C14 H13 N3 O2 InChI=1S/C14H13N3O2/c1-8-
    13(14(19)16-15-8)11-7-17(
    9(2)18)12-6-4-3-5-10(11)1
    2/h3-7H,1-2H3,(H2,15,16,1
    9);
    HCHHWOYUIPSLJH-UHFFFAOYSA-N    		 CC1=C(C(=O)NN1)c2cn(c3c2cccc3)C(=O)C; O=
    C(n2cc(C=1C(=O)NNC=1C)c3ccccc23)C; CC(=O
    )n1cc(c2ccccc12)C3=C(C)NNC3=O    		 4-(1-acetyl-1H-indol-3-yl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one
    47711
    XZ9    		 1 C25 H24 N8 O3 InChI=1S/C25H24N8O3/c26-2
    3-21-22(16-3-4-19-18(10-1
    6)30-25(27)36-19)31-33(24
    (21)29-13-28-23)11-14-1-2
    -17-12-32(20(35)6-8-34)7-
    5-15(17)9-14/h1-4,9-10,13
    ,34H,5-8,11-12H2,(H2,27,3
    0)(H2,26,28,29);
    XZVYCZDBNLILPS-UHFFFAOYSA-N    		 c1cc2c(cc1Cn3c4c(c(n3)c5ccc6c(c5)nc(o6)N
    )c(ncn4)N)CCN(C2)C(=O)CCO; Nc1oc2ccc(cc2
    n1)c3nn(Cc4ccc5CN(CCc5c4)C(=O)CCO)c6ncnc
    (N)c36; OCCC(=O)N1Cc2ccc(cc2CC1)Cn1nc(c2
    cc3nc(N)oc3cc2)c2c(N)ncnc21    		 1-[6-{[(3M)-4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-3,4-dihydroisoquinolin-2(1H)-yl]-3-hydroxypropan-1-one
    47712
    XZA    		 0 C H4 N2 O2 InChI=1S/CH4N2O2/c2-3-1(4
    )5/h3H,2H2,(H,4,5);
    OWIUPIRUAQMTTK-UHFFFAOYSA-N    		 C(=O)(NN)O; NNC(O)=O diazanecarboxylic acid
    47713
    XZB
    CHEMBL3770949
    ZINC000231374627    		 1 C21 H20 F3 N3 O3 S2 InChI=1S/C21H20F3N3O3S2/c
    1-27-11-16(12-3-2-4-13(9-
    12)21(22,23)24)18-15(20(2
    7)28)10-17(31-18)19(25)26
    -14-5-7-32(29,30)8-6-14/h
    2-4,9-11,14H,5-8H2,1H3,(H
    2,25,26);
    UCISVEKCUIGBJX-UHFFFAOYSA-N    		 CN1C=C(c2cccc(c2)C(F)(F)F)c3sc(cc3C1=O)C
    (N)=NC4CC[S](=O)(=O)CC4; CN1C=C(c2c(cc(s
    2)C(=NC3CCS(=O)(=O)CC3)N)C1=O)c4cccc(c4)
    C(F)(F)F; CN1C=C(c2c(cc(s2)/C(=N/C3CCS(=
    O)(=O)CC3)/N)C1=O)c4cccc(c4)C(F)(F)F    		 N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4-oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c-pyridine-2-carboximidamide
    47714
    XZC    		 1 C23 H23 B N O5 InChI=1S/C23H23BNO5/c1-29
    -21-10-4-7-18(14-21)17-6-
    3-9-20(13-17)25-22(26)12-
    11-16-5-2-8-19-15-30-24(2
    7,28)23(16)19/h2-10,13-14
    ,27-28H,11-12,15H2,1H3,(H
    ,25,26)/q-1;
    LRDSFIWPZRLGRJ-UHFFFAOYSA-N    		 COc1cccc(c1)c2cccc(NC(=O)CCc3cccc4CO[B-]
    (O)(O)c34)c2; [B-]1(c2c(cccc2CCC(=O)Nc3c
    ccc(c3)c4cccc(c4)OC)CO1)(O)O    		 3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-5-yl]-~{N}-[3-(3-methoxyphenyl)phenyl]propanamide
    47715
    XZD
    CHEMBL3970353    		 3 C46 H53 Cl N7 O11 P S InChI=1S/C46H53ClN7O11PS/
    c1-46(2)15-11-34(40(26-46
    )32-3-5-35(47)6-4-32)28-5
    1-17-19-52(20-18-51)36-7-
    9-39(43(24-36)65-37-23-33
    -12-16-48-44(33)53(29-37)
    30-64-66(58,59)60)45(55)5
    0-67(61,62)38-8-10-41(42(
    25-38)54(56)57)49-27-31-1
    3-21-63-22-14-31/h3-10,12
    ,16,23-25,29,31,49H,11,13
    -15,17-22,26-28,30H2,1-2H
    3,(H,50,55)(H2,58,59,60);
    CLQLTQZFOGFNCT-UHFFFAOYSA-N    		 CC1(CCC(=C(C1)c2ccc(cc2)Cl)CN3CCN(CC3)c4
    ccc(c(c4)Oc5cc-6ccnc6n(c5)COP(=O)(O)O)C(
    =O)NS(=O)(=O)c7ccc(c(c7)[N+](=O)[O-])NCC
    8CCOCC8)C; Clc1ccc(cc1)C=1CC(C)(C)CCC=1C
    N1CCN(CC1)c1ccc(c(OC=2C=C3C=CN=C3N(COP(=
    O)(O)O)C=2)c1)C(=O)NS(=O)(=O)c1ccc(NCC2C
    COCC2)c(c1)[N+]([O-])=O; CC1(C)CCC(=C(C1
    )c2ccc(Cl)cc2)CN3CCN(CC3)c4ccc(C(=O)N[S]
    (=O)(=O)c5ccc(NCC6CCOCC6)c(c5)[N+]([O-])
    =O)c(Oc7cn(CO[P](O)(O)=O)c8nccc8c7)c4    		 Phosphoric acid mono-[5-(5-{4-[2-(4-chloro-phenyl)-4,4-dimethyl-cyclohex-1-enylmethyl]-piperazin-1-yl}-2-{3-nitro-4-[(tetrahydro-pyran-4-ylmethyl)-amino]-benzenesulfonylaminocarbonyl}-phenoxy)-pyrrolo[2,3-b]pyridin-7-ylmethyl] ester
    47716
    XZE
    CHEMBL1388159
    ZINC000000162753    		 2 C15 H10 N2 O InChI=1S/C15H10N2O/c18-15
    (13-7-3-4-10-16-13)14-9-8
    -11-5-1-2-6-12(11)17-14/h
    1-10H;
    NCTFUSHEDTZFOU-UHFFFAOYSA-N    		 O=C(c1ccccn1)c2ccc3ccccc3n2; O=C(c1ccc2c
    cccc2n1)c1ccccn1; c1ccc2c(c1)ccc(n2)C(=O
    )c3ccccn3    		 (pyridin-2-yl)(quinolin-2-yl)methanone
    47717
    XZF
    ZINC000001530906    		 10 C11 H13 Cl F3 N3 O4 S3 InChI=1S/C11H13ClF3N3O4S3
    /c1-18-10(4-23-5-11(13,14
    )15)17-7-2-6(12)8(24(16,1
    9)20)3-9(7)25(18,21)22/h2
    -3,10,17H,4-5H2,1H3,(H2,1
    6,19,20)/t10-/m0/s1;
    CYLWJCABXYDINA-JTQLQIEISA-N    		 CN1[C@@H](CSCC(F)(F)F)Nc2cc(Cl)c(cc2[S]1
    (=O)=O)[S](N)(=O)=O; CN1C(Nc2cc(c(cc2S1(
    =O)=O)S(=O)(=O)N)Cl)CSCC(F)(F)F; NS(=O)(
    =O)c1cc2c(NC(CSCC(F)(F)F)N(C)S2(=O)=O)cc
    1Cl; CN1[C@H](Nc2cc(c(cc2S1(=O)=O)S(=O)(
    =O)N)Cl)CSCC(F)(F)F; CN1[CH](CSCC(F)(F)F
    )Nc2cc(Cl)c(cc2[S]1(=O)=O)[S](N)(=O)=O    		 Polythiazide;
    (3S)-6-chloro-2-methyl-1,1-dioxo-3-{[(2,2,2-trifluoroethyl)sulfanyl]methyl}-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide
    47718
    XZG    		 1 C31 H34 N6 O5 InChI=1S/C31H34N6O5/c1-3-
    36-28-27(29(38)33-31(36)4
    0)25(22-8-4-19(2)5-9-22)2
    6-24(32-28)18-35(30(26)39
    )17-21-12-14-34(15-13-21)
    16-20-6-10-23(11-7-20)37(
    41)42/h4-11,21,25,32H,3,1
    2-18H2,1-2H3,(H,33,38,40)
    /t25-/m1/s1;
    NSZRAHFWJGEQDI-RUZDIDTESA-N    		 CCN1C2=C([C@@H](C3=C(N2)CN(C3=O)CC4CCN(C
    C4)Cc5ccc(cc5)[N+](=O)[O-])c6ccc(cc6)C)C
    (=O)NC1=O; CCN1C(=O)NC(=O)C2=C1NC3=C([CH
    ]2c4ccc(C)cc4)C(=O)N(CC5CCN(CC5)Cc6ccc(c
    c6)[N+]([O-])=O)C3; C1CN(CCC1CN5CC4=C(C(
    c2ccc(cc2)C)C3=C(N(CC)C(NC3=O)=O)N4)C5=O
    )Cc6ccc([N+](=O)[O-])cc6; CCN1C2=C(C(C3=
    C(N2)CN(C3=O)CC4CCN(CC4)Cc5ccc(cc5)[N+](
    =O)[O-])c6ccc(cc6)C)C(=O)NC1=O; CCN1C(=O
    )NC(=O)C2=C1NC3=C([C@H]2c4ccc(C)cc4)C(=O
    )N(CC5CCN(CC5)Cc6ccc(cc6)[N+]([O-])=O)C3    		 (5R)-1-ethyl-5-(4-methylphenyl)-7-({1-[(4-nitrophenyl)methyl]piperidin-4-yl}methyl)-5,7,8,9-tetrahydro-1H-pyrrolo[3',4':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
    47719
    XZH    		 1 C24 H27 F N6 O6 S2 InChI=1S/C24H27FN6O6S2/c1
    -14(31-12-17(29-30-31)11-
    27-39(36,37)9-8-26)18-4-3
    -5-19-21(23(24(32)33)28-2
    2(18)19)15-6-7-16(20(25)1
    0-15)13-38(2,34)35/h3-7,1
    0,12,14,27-28H,8-9,11,13,
    26H2,1-2H3,(H,32,33)/t14-
    /m0/s1;
    JPBKRKYANVCYER-AWEZNQCLSA-N    		 C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS
    (=O)(=O)C)C(=O)O)n4cc(nn4)CNS(=O)(=O)CCN
    ; CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O
    )(=O)C)C(=O)O)n4cc(nn4)CNS(=O)(=O)CCN; C
    [CH](n1cc(CN[S](=O)(=O)CCN)nn1)c2cccc3c2
    [nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c
    4; C[C@H](n1cc(CN[S](=O)(=O)CCN)nn1)c2cc
    cc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)
    c(F)c4    		 7-[(1~{S})-1-[4-[(2-azanylethylsulfonylamino)methyl]-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    47720
    XZI
    ZINC000000136389    		 2 C14 H15 N O2 InChI=1S/C14H15NO2/c1-15(
    2)14(16)10-17-13-8-7-11-5
    -3-4-6-12(11)9-13/h3-9H,1
    0H2,1-2H3;
    MXRFIADLBOWKIR-UHFFFAOYSA-N    		 CN(C)C(=O)COc1ccc2ccccc2c1 N,N-dimethyl-2-[(naphthalen-2-yl)oxy]acetamide
    47721
    XZJ
    ZINC000001659272    		 2 C22 H38 O5 InChI=1S/C22H38O5/c1-15(2
    )10-17(11-16(3)4)8-9-18-1
    2-22(13-23,27-19(18)24)14
    -26-20(25)21(5,6)7/h9,15-
    17,23H,8,10-14H2,1-7H3/b1
    8-9+/t22-/m1/s1;
    XKEOGEXDEKIDNA-XROMRFNBSA-N    		 CC(C)CC(CC=C1CC(OC1=O)(CO)COC(=O)C(C)(C)
    C)CC(C)C; CC(C)CC(CC(C)C)C[C@H]=C1C(=O)O
    C(C1)(CO)COC(C(C)(C)C)=O; CC(C)CC(C/C=C/
    1C[C@@](CO)(COC(=O)C(C)(C)C)OC/1=O)CC(C)
    C; CC(C)CC(C/C=C/1\C[C@@](OC1=O)(CO)COC(
    =O)C(C)(C)C)CC(C)C; CC(C)CC(CC=C1C[C](CO
    )(COC(=O)C(C)(C)C)OC1=O)CC(C)C    		 {(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl}methyl 2,2-dimethylpropanoate;
    AJH-836
    47722
    XZK
    ZINC000005672437    		 3 C14 H10 Cl N3 O4 InChI=1S/C14H10ClN3O4/c15
    -12-6-5-10(18(21)22)7-11(
    12)14(20)17-9-3-1-8(2-4-9
    )13(16)19/h1-7H,(H2,16,19
    )(H,17,20);
    KKGNLIYEFKWUEM-UHFFFAOYSA-N    		 O=C(Nc1ccc(cc1)C(N)=O)c1cc(ccc1Cl)[N+]([
    O-])=O; c1cc(ccc1C(=O)N)NC(=O)c2cc(ccc2C
    l)[N+](=O)[O-]; NC(=O)c1ccc(NC(=O)c2cc(c
    cc2Cl)[N+]([O-])=O)cc1    		 N-(4-carbamoylphenyl)-2-chloro-5-nitrobenzamide
    47723
    XZL    		 1 C26 H25 F N2 O5 S InChI=1S/C26H25FN2O5S/c1-
    15(34-19-10-6-16(13-28)7-
    11-19)20-4-3-5-21-23(25(2
    6(30)31)29-24(20)21)17-8-
    9-18(22(27)12-17)14-35(2,
    32)33/h3-12,15,29H,13-14,
    28H2,1-2H3,(H,30,31)/t15-
    /m0/s1;
    IPGZSJQIGXYHKU-HNNXBMFYSA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(
    =O)C)C(=O)O)Oc4ccc(cc4)CN; C[CH](Oc1ccc(
    CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S
    ](C)(=O)=O)c(F)c4; C[C@@H](c1cccc2c1[nH]
    c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)Oc4c
    cc(cc4)CN; C[C@H](Oc1ccc(CN)cc1)c2cccc3c
    2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)
    c4    		 7-[(1~{S})-1-[4-(aminomethyl)phenoxy]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    47724
    XZM
    CHEMBL3699067
    ZINC000169709945    		 2 C42 H40 F3 N7 O7 S5 InChI=1S/C42H40F3N7O7S5/c
    43-42(44,45)63(55,56)37-2
    3-30(13-14-34(37)46-28(16
    -17-51-19-21-59-22-20-51)
    25-60-29-8-2-1-3-9-29)64(
    57,58)50-39(54)35-26-61-4
    1(48-35)52-18-15-27-7-6-1
    0-31(32(27)24-52)38(53)49
    -40-47-33-11-4-5-12-36(33
    )62-40/h1-14,23,26,28,46H
    ,15-22,24-25H2,(H,50,54)(
    H,47,49,53)/t28-/m1/s1;
    GSXZYBFDAFXVFZ-MUUNZHRXSA-N    		 FC(F)(F)[S](=O)(=O)c1cc(ccc1N[CH](CCN2CC
    OCC2)CSc3ccccc3)[S](=O)(=O)NC(=O)c4csc(n
    4)N5CCc6cccc(C(=O)Nc7sc8ccccc8n7)c6C5; F
    C(F)(F)[S](=O)(=O)c1cc(ccc1N[C@H](CCN2CC
    OCC2)CSc3ccccc3)[S](=O)(=O)NC(=O)c4csc(n
    4)N5CCc6cccc(C(=O)Nc7sc8ccccc8n7)c6C5; N
    1(Cc2c(CC1)cccc2C(=O)Nc4nc3c(cccc3)s4)c8
    scc(C(NS(c5cc(S(=O)(C(F)(F)F)=O)c(cc5)NC
    (CCN6CCOCC6)CSc7ccccc7)(=O)=O)=O)n8; c1c
    cc(cc1)SC[C@@H](CCN2CCOCC2)Nc3ccc(cc3S(=
    O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c4csc(n4)N
    5CCc6cccc(c6C5)C(=O)Nc7nc8ccccc8s7; c1cc
    c(cc1)SCC(CCN2CCOCC2)Nc3ccc(cc3S(=O)(=O)
    C(F)(F)F)S(=O)(=O)NC(=O)c4csc(n4)N5CCc6c
    ccc(c6C5)C(=O)Nc7nc8ccccc8s7    		 N-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
    47725
    XZN
    CHEMBL4067978
    ZINC000098209625    		 3 C26 H29 Cl2 N5 O3 InChI=1S/C26H29Cl2N5O3/c1
    -32-6-8-33(9-7-32)5-4-10-
    36-24-14-22-19(13-23(24)3
    4-2)25(17(15-29)16-30-22)
    31-18-11-20(27)26(35-3)21
    (28)12-18/h11-14,16H,4-10
    H2,1-3H3,(H,30,31);
    YCLIWTLPTXAGPQ-UHFFFAOYSA-N    		 CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)
    Nc4cc(c(c(c4)Cl)OC)Cl; COc1cc2c(cc1OCCCN
    3CCN(C)CC3)ncc(C#N)c2Nc4cc(Cl)c(OC)c(Cl)
    c4; Clc1cc(cc(Cl)c1OC)Nc4c(C#N)cnc3cc(OC
    CCN2CCN(CC2)C)c(OC)cc34    		 4-[(3,5-DICHLORO-4-METHOXYPHENYL)AMINO]-6-METHOXY-7-[3-(4-METHYLPIPERAZIN-1-YL)PROPOXY]QUINOLINE-3-CARBONITRILE;
    BOSUTINIB ISOFORM 1
    47726
    XZO
    CHEMBL561915
    ZINC000000101420    		 1 C10 H7 Cl2 N O2 InChI=1S/C10H7Cl2NO2/c11-
    6-3-7(12)5-8(4-6)13-9(14)
    1-2-10(13)15/h3-5H,1-2H2;
    CFZLNRGUBAVQNO-UHFFFAOYSA-N    		 Clc1cc(Cl)cc(c1)N1C(=O)CCC1=O; c1c(cc(cc
    1Cl)Cl)N2C(=O)CCC2=O; Clc1cc(Cl)cc(c1)N2
    C(=O)CCC2=O    		 1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
    47727
    XZP
    ZINC000001558054    		 0 C6 H11 N O2 InChI=1S/C6H11NO2/c7-5-3-
    1-2-4(5)6(8)9/h4-5H,1-3,7
    H2,(H,8,9)/t4-,5-/m1/s1;
    JWYOAMOZLZXDER-RFZPGFLSSA-N    		 N[C@@H]1CCC[C@H]1C(O)=O; N[CH]1CCC[CH]1C
    (O)=O; O=C(C1CCCC1N)O; C1CC(C(C1)N)C(=O)
    O; C1C[C@H]([C@@H](C1)N)C(=O)O    		 (1R,2R)-2-aminocyclopentane-1-carboxylic acid
    47728
    XZQ    		 2 C43 H48 N10 O17 P2 InChI=1S/C43H48N10O17P2/c
    1-20-11-26-27(12-21(20)2)
    53-31(56)14-25(22-7-6-8-2
    3(13-22)38(60)48-24-9-4-3
    -5-10-24)43(53)40(49-42(6
    2)50-41(43)61)51(26)15-28
    (54)33(57)29(55)16-67-71(
    63,64)70-72(65,66)68-17-3
    0-34(58)35(59)39(69-30)52
    -19-47-32-36(44)45-18-46-
    37(32)52/h3-13,18-19,25,2
    8-31,33-35,39,54-59H,14-1
    7H2,1-2H3,(H,48,60)(H,63,
    64)(H,65,66)(H2,44,45,46)
    (H,50,61,62)/t25-,28+,29-
    ,30-,31-,33+,34-,35-,39-,
    43+/m1/s1;
    UUPSWUMMRQTZIA-QZCXPCBOSA-N    		 O=C(Nc1ccccc1)c1cccc(c1)C1CC(O)N2c3cc(C)
    c(C)cc3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O
    )OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C3=NC(=
    O)NC(=O)C123; Cc1cc2c(cc1C)N3[C@@H](C[C@
    @H]([C@]34C(=O)NC(=O)N=C4N2C[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)c8cccc(c8)C(=O)Nc9ccccc9)O; 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)[C]67[CH](C[CH](
    O)N7c2cc1C)c8cccc(c8)C(=O)Nc9ccccc9; Cc1
    cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C4N2CC(
    C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cn
    c7c6ncnc7N)O)O)O)O)O)c8cccc(c8)C(=O)Nc9c
    cccc9)O; 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@]67[C@H](C[C@@H](O)N7c2cc1C)
    c8cccc(c8)C(=O)Nc9ccccc9    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3R,3aS,13R)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-[3-(phenylcarbamoyl)phenyl]-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate
    47729
    XZR    		 1 C27 H27 Cl N2 O5 S InChI=1S/C27H27ClN2O5S/c1
    -16(35-14-18-8-6-17(13-29
    )7-9-18)21-4-3-5-22-24(26
    (27(31)32)30-25(21)22)19-
    10-11-20(23(28)12-19)15-3
    6(2,33)34/h3-12,16,30H,13
    -15,29H2,1-2H3,(H,31,32)/
    t16-/m1/s1;
    JCXDRPGSXCBCFR-MRXNPFEDSA-N    		 C[C@@H](OCc1ccc(CN)cc1)c2cccc3c2[nH]c(C(
    O)=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4; CC(c
    1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)
    C)C(=O)O)OCc4ccc(cc4)CN; C[CH](OCc1ccc(C
    N)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S]
    (C)(=O)=O)c(Cl)c4; C[C@H](c1cccc2c1[nH]c
    (c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)OCc4
    ccc(cc4)CN    		 7-[(1~{R})-1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    47730
    XZS
    CHEMBL4744236    		 2 C27 H33 F3 N6 O2 S InChI=1S/C27H33F3N6O2S/c1
    -16-15-31-26(33-19-12-21(
    29)24(22(30)13-19)17-8-10
    -36(5)11-9-17)34-25(16)32
    -18-6-7-20(28)23(14-18)35
    -39(37,38)27(2,3)4/h6-7,1
    2-15,17,35H,8-11H2,1-5H3,
    (H2,31,32,33,34);
    YJTYYXRVQGLUFN-UHFFFAOYSA-N    		 c2c(cc(c(C1CCN(CC1)C)c2F)F)Nc3nc(c(C)cn3
    )Nc4ccc(F)c(NS(C(C)(C)C)(=O)=O)c4; Cc1cn
    c(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)F)Nc
    3cc(c(c(c3)F)C4CCN(CC4)C)F; CN1CCC(CC1)c
    2c(F)cc(Nc3ncc(C)c(Nc4ccc(F)c(N[S](=O)(=
    O)C(C)(C)C)c4)n3)cc2F    		 N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide
    47731
    XZT
    ZINC000000031532    		 2 C10 H7 F2 N O2 InChI=1S/C10H7F2NO2/c11-6
    -1-2-8(7(12)5-6)13-9(14)3
    -4-10(13)15/h1-2,5H,3-4H2;
    YZJWAYPUZVVMIA-UHFFFAOYSA-N    		 c1cc(c(cc1F)F)N2C(=O)CCC2=O; Fc1cc(F)c(c
    c1)N1C(=O)CCC1=O; Fc1ccc(N2C(=O)CCC2=O)c
    (F)c1    		 1-(2,4-difluorophenyl)pyrrolidine-2,5-dione
    47732
    XZU    		 3 C20 H22 N2 O InChI=1S/C20H22N2O/c23-20
    (22-17-8-2-1-3-9-17)15-7-
    4-6-14(12-15)18-13-19(18)
    21-16-10-5-11-16/h1-4,6-9
    ,12,16,18-19,21H,5,10-11,
    13H2,(H,22,23)/t18-,19+/m
    1/s1;
    OGPXXRHRKMJPBF-MOPGFXCFSA-N    		 c1ccc(cc1)NC(=O)c2cccc(c2)C3CC3NC4CCC4;
    O=C(Nc1ccccc1)c2cccc(c2)[C@H]3C[C@@H]3NC
    4CCC4; c1ccc(cc1)NC(=O)c2cccc(c2)[C@H]3C
    [C@@H]3NC4CCC4; O=C(Nc1ccccc1)c2cccc(c2)
    [CH]3C[CH]3NC4CCC4; O=C(Nc1ccccc1)c1cccc
    (c1)C1CC1NC1CCC1    		 3-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-phenylbenzamide
    47733
    XZV    		 1 C14 H18 Cl N3 O3 InChI=1S/C14H18ClN3O3/c15
    -12-4-3-11(21-12)13(19)17
    -5-7-18(8-6-17)14(20)16-9
    -10-1-2-10/h3-4,10H,1-2,5
    -9H2,(H,16,20);
    CPSUTTLDJVOMOK-UHFFFAOYSA-N    		 N2(CCN(C(c1ccc(Cl)o1)=O)CC2)C(NCC3CC3)=O
    ; c1cc(oc1C(=O)N2CCN(CC2)C(=O)NCC3CC3)Cl
    ; Clc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC3CC3    		 4-(5-chlorofuran-2-carbonyl)-N-(cyclopropylmethyl)piperazine-1-carboxamide
    47734
    XZW    		 4 C72 H91 F N8 O14 S InChI=1S/C72H91FN8O14S/c1
    -44-64(96-43-75-44)48-21-
    22-49(39-74-66(83)55-38-5
    2(82)41-81(55)68(85)65(71
    (2,3)4)76-70(87)72(73)29-
    30-72)58(35-48)93-33-15-3
    1-79-40-51(77-78-79)42-94
    -53-25-23-46(24-26-53)56(
    27-19-45-20-28-57(88-5)59
    (34-45)89-6)95-69(86)54-1
    8-13-14-32-80(54)67(84)62
    (47-16-11-10-12-17-47)50-
    36-60(90-7)63(92-9)61(37-
    50)91-8/h20-26,28,34-37,4
    0,43,47,52,54-56,62,65,82
    H,10-19,27,29-33,38-39,41
    -42H2,1-9H3,(H,74,83)(H,7
    6,87)/t52-,54+,55+,56-,62
    +,65-/m1/s1;
    FKTLFLSCPIJSAI-RXUWPDNZSA-N    		 COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O
    )[C@@H](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)c5
    ccc(OCc6cn(CCCOc7cc(ccc7CNC(=O)[C@@H]8C[
    C@@H](O)CN8C(=O)[C@@H](NC(=O)C9(F)CC9)C(
    C)(C)C)c%10scnc%10C)nn6)cc5)cc1OC; COc1c
    cc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH](C3C
    CCCC3)c4cc(OC)c(OC)c(OC)c4)c5ccc(OCc6cn(
    CCCOc7cc(ccc7CNC(=O)[CH]8C[CH](O)CN8C(=O
    )[CH](NC(=O)C9(F)CC9)C(C)(C)C)c%10scnc%1
    0C)nn6)cc5)cc1OC; Cc1c(scn1)c2ccc(c(c2)O
    CCCn3cc(nn3)COc4ccc(cc4)C(CCc5ccc(c(c5)O
    C)OC)OC(=O)C6CCCCN6C(=O)C(c7cc(c(c(c7)OC
    )OC)OC)C8CCCCC8)CNC(=O)C9CC(CN9C(=O)C(C(
    C)(C)C)NC(=O)C1(CC1)F)O; Cc1c(scn1)c2ccc
    (c(c2)OCCCn3cc(nn3)COc4ccc(cc4)[C@@H](CC
    c5ccc(c(c5)OC)OC)OC(=O)[C@@H]6CCCCN6C(=O
    )[C@H](c7cc(c(c(c7)OC)OC)OC)C8CCCCC8)CNC
    (=O)[C@@H]9C[C@H](CN9C(=O)[C@H](C(C)(C)C
    )NC(=O)C1(CC1)F)O    		 [(1~{R})-3-(3,4-dimethoxyphenyl)-1-[4-[[1-[3-[2-[[[(2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propyl]-1,2,3-triazol-4-yl]methoxy]phenyl]propyl] (2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
    47735
    XZX
    ZINC000000078034    		 2 C9 H9 Cl2 N O2 InChI=1S/C9H9Cl2NO2/c1-5(
    13)9(14)12-8-3-6(10)2-7(1
    1)4-8/h2-5,13H,1H3,(H,12,
    14)/t5-/m0/s1;
    ZJXPSNBSBSJSOE-YFKPBYRVSA-N    		 C[C@@H](C(=O)Nc1cc(cc(c1)Cl)Cl)O; C[C@H]
    (O)C(=O)Nc1cc(Cl)cc(Cl)c1; Clc1cc(NC(=O)
    C(C)O)cc(Cl)c1; C[CH](O)C(=O)Nc1cc(Cl)cc
    (Cl)c1; CC(C(=O)Nc1cc(cc(c1)Cl)Cl)O    		 (2S)-N-(3,5-dichlorophenyl)-2-hydroxypropanamide
    47736
    XZY    		 1 C12 H13 Cl F3 N3 O3 InChI=1S/C12H13ClF3N3O3/c
    13-9-2-1-8(22-9)10(20)18-
    3-5-19(6-4-18)11(21)17-7-
    12(14,15)16/h1-2H,3-7H2,(
    H,17,21);
    YBLRUYIQMNBZAS-UHFFFAOYSA-N    		 c1cc(oc1C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F)C
    l; N(CC(F)(F)F)C(N2CCN(C(=O)c1ccc(Cl)o1)
    CC2)=O; FC(F)(F)CNC(=O)N1CCN(CC1)C(=O)c2
    oc(Cl)cc2    		 4-(5-chlorofuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
    47737
    XZZ
    CHEMBL2205240
    ZINC000000057901    		 2 C10 H7 Cl O3 InChI=1S/C10H7ClO3/c1-5-2
    -10(13)14-9-4-8(12)7(11)3
    -6(5)9/h2-4,12H,1H3;
    JTXAGHXRIBLWES-UHFFFAOYSA-N    		 CC1=CC(=O)Oc2c1cc(c(c2)O)Cl; CC1=CC(=O)O
    c2cc(O)c(Cl)cc12; Clc2c(O)cc1OC(=O)C=C(c
    1c2)C    		 6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one
    47738
    Y
    ZINC000058655596    		 0 C18 H22 N5 O7 P InChI=1S/C18H22N5O7P/c24-
    7-12(11-4-2-1-3-5-11)22-1
    7-16-18(20-9-19-17)23(10-
    21-16)15-6-13(25)14(30-15
    )8-29-31(26,27)28/h1-5,9-
    10,12-15,24-25H,6-8H2,(H,
    19,20,22)(H2,26,27,28)/t1
    2-,13+,14-,15-/m1/s1;
    GPBCZRLFTIFYIP-LXTVHRRPSA-N    		 OC[CH](Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH]
    (CO[P](O)(O)=O)O3)c4ccccc4; OC[C@@H](Nc1
    ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P]
    (O)(O)=O)O3)c4ccccc4; c1ccc(cc1)C(CO)Nc2
    c3c(ncn2)n(cn3)C4CC(C(O4)COP(=O)(O)O)O;
    O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)NC(c3cccc
    c3)CO)CC4O; c1ccc(cc1)[C@@H](CO)Nc2c3c(n
    cn2)n(cn3)[C@H]4C[C@@H]([C@H](O4)COP(=O)
    (O)O)O    		 2'-DEOXY-N6-(S)STYRENE OXIDE ADENOSINE MONOPHOSPHATE
    47739
    Y00
    CHEMBL1236879
    ZINC000000003911    		 7 C18 H23 N O3 InChI=1S/C18H23NO3/c1-13(
    2-3-14-4-7-16(20)8-5-14)1
    9-11-10-15-6-9-17(21)18(2
    2)12-15/h4-9,12-13,19-22H
    ,2-3,10-11H2,1H3/t13-/m1/
    s1;
    JRWZLRBJNMZMFE-CYBMUJFWSA-N    		 C[CH](CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2; C
    C(CCc1ccc(cc1)O)NCCc2ccc(c(c2)O)O; C[C@H
    ](CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2; C[C@H
    ](CCc1ccc(cc1)O)NCCc2ccc(c(c2)O)O    		 DOBUTAMINE
    47740
    Y01
    ZINC000058638837    		 2691 C31 H50 O4 InChI=1S/C31H50O4/c1-20(2
    )7-6-8-21(3)25-11-12-26-2
    4-10-9-22-19-23(35-29(34)
    14-13-28(32)33)15-17-30(2
    2,4)27(24)16-18-31(25,26)
    5/h9,20-21,23-27H,6-8,10-
    19H2,1-5H3,(H,32,33)/t21-
    ,23+,24+,25-,26+,27+,30+,
    31-/m1/s1;
    WLNARFZDISHUGS-MIXBDBMTSA-N    		 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC
    =C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=
    O)CCC(O)=O; CC(C)CCCC(C)C1CCC2C1(CCC3C2C
    C=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C; CC(C)C
    CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]
    3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC
    (=O)O)C)C; CC(C)CCC[CH](C)[CH]1CC[CH]2[C
    H]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(
    =O)CCC(O)=O    		 CHOLESTEROL HEMISUCCINATE
    47741
    Y02
    CHEMBL1738931
    ZINC000066165977    		 1 C23 H37 N O6 InChI=1S/C23H37NO6/c1-14-
    12-15(2)20(16(3)13-14)30-
    11-10-24-22(28)21(29-7)19
    (27)18(26)17(25)8-9-23(4,
    5)6/h8-9,12-13,17-19,21,2
    5-27H,10-11H2,1-7H3,(H,24
    ,28)/b9-8+/t17-,18+,19-,2
    1-/m1/s1;
    UMRMEUOEFMNZRM-SWQIVCBNSA-N    		 Cc1cc(c(c(c1)C)OCCNC(=O)C(C(C(C(C=CC(C)(
    C)C)O)O)O)OC)C; Cc1cc(c(c(c1)C)OCCNC(=O)
    [C@@H]([C@@H]([C@H]([C@@H](/C=C/C(C)(C)C
    )O)O)O)OC)C; CO[C@H]([C@H](O)[C@@H](O)[C
    @H](O)\C=C\C(C)(C)C)C(=O)NCCOc1c(C)cc(C)
    cc1C; CO[CH]([CH](O)[CH](O)[CH](O)C=CC(C
    )(C)C)C(=O)NCCOc1c(C)cc(C)cc1C; O=C(NCCO
    c1c(cc(cc1C)C)C)C(OC)C(O)C(O)C(O)/C=C/C(
    C)(C)C    		 (2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]non-6-enamide
    47742
    Y03
    ZINC000009420372    		 1 C14 H12 Cl2 N O5 P InChI=1S/C14H12Cl2NO5P/c1
    5-9-5-10(16)7-11(6-9)17-1
    4(18)8-22-12-3-1-2-4-13(1
    2)23(19,20)21/h1-7H,8H2,(
    H,17,18)(H2,19,20,21);
    CPVQZZLNMCVTEO-UHFFFAOYSA-N    		 Clc2cc(NC(=O)COc1ccccc1P(=O)(O)O)cc(Cl)c
    2; O[P](O)(=O)c1ccccc1OCC(=O)Nc2cc(Cl)cc
    (Cl)c2; c1ccc(c(c1)OCC(=O)Nc2cc(cc(c2)Cl
    )Cl)P(=O)(O)O    		 (2-{2-[(3,5-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
    47743
    Y04
    ZINC000009420424    		 1 C14 H13 Cl N O5 P InChI=1S/C14H13ClNO5P/c15
    -10-5-1-2-6-11(10)16-14(1
    7)9-21-12-7-3-4-8-13(12)2
    2(18,19)20/h1-8H,9H2,(H,1
    6,17)(H2,18,19,20);
    JDDBBUHKLPKHEI-UHFFFAOYSA-N    		 O[P](O)(=O)c1ccccc1OCC(=O)Nc2ccccc2Cl; c
    1ccc(c(c1)NC(=O)COc2ccccc2P(=O)(O)O)Cl;
    Clc2ccccc2NC(=O)COc1ccccc1P(=O)(O)O    		 (2-{2-[(2-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
    47744
    Y05
    CHEMBL5425160    		 4 C41 H38 Cl F6 N9 O5 S InChI=1S/C41H38ClF6N9O5S/
    c1-18-15-55(16-19(2)62-18
    )23-5-6-24-28(13-23)50-39
    (57(40(24)59)30-8-7-27(42
    )33-35(30)54(3)52-38(33)5
    3-63(4,60)61)29(11-20-9-2
    1(43)12-22(44)10-20)49-31
    (58)17-56-36-32(34(51-56)
    37(45)46)25-14-26(25)41(3
    6,47)48/h5-10,12-13,18-19
    ,25-26,29,37H,11,14-17H2,
    1-4H3,(H,49,58)(H,52,53)/
    t18-,19+,25-,26+,29-/m0/s
    1;
    LOVFOWXSYBFKHA-POMDDMCKSA-N    		 CC1CN(CC(O1)C)c2ccc3c(c2)N=C(N(C3=O)c4cc
    c(c5c4n(nc5NS(=O)(=O)C)C)Cl)C(Cc6cc(cc(c
    6)F)F)NC(=O)Cn7c8c(c(n7)C(F)F)C9CC9C8(F)
    F; C[C@H]1CN(C[C@@H](C)O1)c2ccc3C(=O)N(C
    (=Nc3c2)[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn5n
    c(C(F)F)c6[C@H]7C[C@H]7C(F)(F)c56)c8ccc(
    Cl)c9c(N[S](C)(=O)=O)nn(C)c89; C[CH]1CN(
    C[CH](C)O1)c2ccc3C(=O)N(C(=Nc3c2)[CH](Cc
    4cc(F)cc(F)c4)NC(=O)Cn5nc(C(F)F)c6[CH]7C
    [CH]7C(F)(F)c56)c8ccc(Cl)c9c(N[S](C)(=O)
    =O)nn(C)c89; CC1CN(CC(C)O1)c1cc2N=C(C(Cc
    3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)
    (F)C3CC34)N(c3ccc(Cl)c4c(NS(C)(=O)=O)nn(
    C)c43)C(=O)c2cc1; C[C@@H]1CN(C[C@@H](O1)
    C)c2ccc3c(c2)N=C(N(C3=O)c4ccc(c5c4n(nc5N
    S(=O)(=O)C)C)Cl)[C@H](Cc6cc(cc(c6)F)F)NC
    (=O)Cn7c8c(c(n7)C(F)F)[C@H]9C[C@H]9C8(F)
    F    		 N-[(1S)-1-{(3P)-3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-3,4-dihydroquinazolin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide
    47745
    Y06
    ZINC000009419213    		 1 C14 H13 Cl N O5 P InChI=1S/C14H13ClNO5P/c15
    -10-4-3-5-11(8-10)16-14(1
    7)9-21-12-6-1-2-7-13(12)2
    2(18,19)20/h1-8H,9H2,(H,1
    6,17)(H2,18,19,20);
    FTNJLVOFZPLMJE-UHFFFAOYSA-N    		 O[P](O)(=O)c1ccccc1OCC(=O)Nc2cccc(Cl)c2;
    Clc2cc(NC(=O)COc1ccccc1P(=O)(O)O)ccc2;
    c1ccc(c(c1)OCC(=O)Nc2cccc(c2)Cl)P(=O)(O)
    O    		 (2-{2-[(3-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
    47746
    Y07
    ZINC000009306431    		 1 C15 H12 Cl F3 N O5 P InChI=1S/C15H12ClF3NO5P/c
    16-10-6-5-9(15(17,18)19)7
    -11(10)20-14(21)8-25-12-3
    -1-2-4-13(12)26(22,23)24/
    h1-7H,8H2,(H,20,21)(H2,22
    ,23,24);
    JQGAEOCOPMLHLZ-UHFFFAOYSA-N    		 O[P](O)(=O)c1ccccc1OCC(=O)Nc2cc(ccc2Cl)C
    (F)(F)F; c1ccc(c(c1)OCC(=O)Nc2cc(ccc2Cl)
    C(F)(F)F)P(=O)(O)O; Clc2ccc(cc2NC(=O)COc
    1ccccc1P(=O)(O)O)C(F)(F)F    		 [2-(2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxoethoxy)phenyl]phosphonic acid
    47747
    Y08
    ZINC000066166119    		 2 C22 H38 N2 O6 InChI=1S/C22H38N2O6/c1-22
    (2,3)10-9-16(25)17(26)18(
    27)19(30-4)20(28)23-12-14
    -6-5-11-24(13-14)21(29)15
    -7-8-15/h9-10,14-19,25-27
    H,5-8,11-13H2,1-4H3,(H,23
    ,28)/b10-9+/t14-,16+,17-,
    18+,19+/m0/s1;
    JFNUXOSYQRHRBI-NNURDPEKSA-N    		 CO[C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(
    C)(C)C)C(=O)NC[C@@H]1CCCN(C1)C(=O)C2CC2;
    O=C(N1CCCC(CNC(=O)C(OC)C(O)C(O)C(O)/C=C
    /C(C)(C)C)C1)C2CC2; CC(C)(C)C=CC(C(C(C(C
    (=O)NCC1CCCN(C1)C(=O)C2CC2)OC)O)O)O; CC(
    C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)
    NC[C@@H]1CCCN(C1)C(=O)C2CC2)OC)O)O)O; CO
    [CH]([CH](O)[CH](O)[CH](O)C=CC(C)(C)C)C(
    =O)NC[CH]1CCCN(C1)C(=O)C2CC2    		 (E,2R,3R,4S,5R)-N-[[(3S)-1-cyclopropylcarbonylpiperidin-3-yl]methyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
    47748
    Y09
    CHEMBL4869639
    ZINC000009530991    		 1 C15 H16 N O6 P InChI=1S/C15H16NO6P/c1-21
    -12-6-4-5-11(9-12)16-15(1
    7)10-22-13-7-2-3-8-14(13)
    23(18,19)20/h2-9H,10H2,1H
    3,(H,16,17)(H2,18,19,20);
    RAGQGGPMVFHHRB-UHFFFAOYSA-N    		 COc1cccc(c1)NC(=O)COc2ccccc2P(=O)(O)O; O
    =P(O)(O)c2ccccc2OCC(=O)Nc1cccc(OC)c1; CO
    c1cccc(NC(=O)COc2ccccc2[P](O)(O)=O)c1    		 (2-{2-[(3-methoxyphenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
    47749
    Y0A
    CHEMBL1353123
    ZINC000006741866    		 1 C14 H21 N3 O3 InChI=1S/C14H21N3O3/c1-2-
    3-6-15-14(19)17-9-7-16(8-
    10-17)13(18)12-5-4-11-20-
    12/h4-5,11H,2-3,6-10H2,1H
    3,(H,15,19);
    PCSBCRGVRIMVFU-UHFFFAOYSA-N    		 CCCCNC(=O)N1CCN(CC1)C(=O)c2occc2; N2(CCN
    (C(=O)c1ccco1)CC2)C(NCCCC)=O; CCCCNC(=O)
    N1CCN(CC1)C(=O)c2ccco2    		 N-butyl-4-(furan-2-carbonyl)piperazine-1-carboxamide
    47750
    Y0B
    CHEMBL1467277
    ZINC000000285514    		 1 C18 H21 N3 O2 InChI=1S/C18H21N3O2/c1-3-
    11-21-15-9-5-4-8-14(15)20
    -18(21)19-12-13-7-6-10-16
    (23-2)17(13)22/h4-10,22H,
    3,11-12H2,1-2H3,(H,19,20);
    PIPSFOMKWXEBPD-UHFFFAOYSA-N    		 COc1cccc(CNc2nc3ccccc3n2CCC)c1O; CCCn1c2
    ccccc2nc1NCc3cccc(c3O)OC; CCCn1c(NCc2ccc
    c(OC)c2O)nc3ccccc13    		 2-methoxy-6-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol
    47751
    Y0C
    ZINC000000099960    		 2 C9 H8 F N O S InChI=1S/C9H8FNOS/c10-7-4
    -2-1-3-6(7)9-11-8(12)5-13
    -9/h1-4,9H,5H2,(H,11,12)/
    t9-/m0/s1;
    USKNAFOXSLXIOT-VIFPVBQESA-N    		 c1ccc(c(c1)C2NC(=O)CS2)F; Fc1ccccc1[CH]2
    NC(=O)CS2; Fc1ccccc1[C@H]2NC(=O)CS2; c1c
    cc(c(c1)[C@H]2NC(=O)CS2)F; O=C1NC(SC1)c1
    ccccc1F    		 (2S)-2-(2-fluorophenyl)-1,3-thiazolidin-4-one
    47752
    Y0D    		 1 C14 H19 N3 O2 S InChI=1S/C14H19N3O2S/c18-
    13(12-2-1-9-20-12)16-5-7-
    17(8-6-16)14(19)15-10-11-
    3-4-11/h1-2,9,11H,3-8,10H
    2,(H,15,19);
    JVDHYYWAYKTYDN-UHFFFAOYSA-N    		 O=C(NCC1CC1)N2CCN(CC2)C(=O)c3sccc3; c1cc
    (sc1)C(=O)N2CCN(CC2)C(=O)NCC3CC3; N(CC1C
    C1)C(N3CCN(C(=O)c2cccs2)CC3)=O    		 N-(cyclopropylmethyl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
    47753
    Y0E    		 2 C30 H27 N3 O2 InChI=1S/C30H27N3O2/c1-3-
    28(34)33(27-18-16-25(17-1
    9-27)24-13-8-5-9-14-24)29
    (26-15-10-20-31-21-26)30(
    35)32-22(2)23-11-6-4-7-12
    -23/h3-22,29H,1H2,2H3,(H,
    32,35)/t22-,29+/m0/s1;
    HCNIOVAEECJZKZ-PZGXJGMVSA-N    		 C[CH](NC(=O)[CH](N(C(=O)C=C)c1ccc(cc1)c2
    ccccc2)c3cccnc3)c4ccccc4; CC(c1ccccc1)NC
    (=O)C(c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O
    )C=C; C[C@@H](c1ccccc1)NC(=O)[C@@H](c2cc
    cnc2)N(c3ccc(cc3)c4ccccc4)C(=O)C=C; C[C@
    H](NC(=O)[C@H](N(C(=O)C=C)c1ccc(cc1)c2cc
    ccc2)c3cccnc3)c4ccccc4; CC(NC(=O)C(N(C(=
    O)C=C)c1ccc(cc1)c1ccccc1)c1cccnc1)c1cccc
    c1    		 N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide
    47754
    Y0F
    CHEMBL6020272    		 1 C24 H27 F3 N6 O3 InChI=1S/C24H27F3N6O3/c25
    -24(26,27)36-19-4-1-16(2-
    5-19)3-6-22(34)31-10-7-17
    -13-33(14-18(17)8-11-31)2
    3(35)32-12-9-20-21(15-32)
    29-30-28-20/h1-6,17-18H,7
    -15H2,(H,28,29,30);
    JCUYLNIOELOLJV-UHFFFAOYSA-N    		 FC(F)(F)Oc1ccc(/C=C/C(=O)N2CC[C@H]3CN(C[
    C@H]3CC2)C(=O)N4CCc5[nH]nnc5C4)cc1; FC(F
    )(F)Oc1ccc(C=CC(=O)N2CC[CH]3CN(C[CH]3CC2
    )C(=O)N4CCc5[nH]nnc5C4)cc1; c1cc(ccc1/C=
    C/C(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)N4
    CCc5c(nn[nH]5)C4)OC(F)(F)F; FC(F)(F)Oc1c
    cc(cc1)/C=C/C(=O)N1CCC2CN(CC2CC1)C(=O)N1
    CCc2[NH]nnc2C1; c1cc(ccc1C=CC(=O)N2CCC3C
    N(CC3CC2)C(=O)N4CCc5c(nn[nH]5)C4)OC(F)(F
    )F    		 (2E)-1-[(3aS,8aS)-2-(1,4,6,7-tetrahydro-5H-[1,2,3]triazolo[4,5-c]pyridine-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
    47755
    Y0G    		 1 C17 H18 F N3 O4 InChI=1S/C17H18FN3O4/c1-2
    4-12-4-5-14(13(18)11-12)1
    9-17(23)21-8-6-20(7-9-21)
    16(22)15-3-2-10-25-15/h2-
    5,10-11H,6-9H2,1H3,(H,19,
    23);
    FEVZYVVNRULDBL-UHFFFAOYSA-N    		 N2(C(=O)Nc1ccc(OC)cc1F)CCN(CC2)C(c3occc3
    )=O; COc1ccc(c(c1)F)NC(=O)N2CCN(CC2)C(=O
    )c3ccco3; COc1ccc(NC(=O)N2CCN(CC2)C(=O)c
    3occc3)c(F)c1    		 N-(2-fluoro-4-methoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
    47756
    Y0H
    CHEMBL4549415
    ZINC000000126167    		 1 C10 H10 Cl N3 InChI=1S/C10H10ClN3/c1-14
    -10(12)6-9(13-14)7-2-4-8(
    11)5-3-7/h2-6H,12H2,1H3;
    ZSFCXTGPGSAWFT-UHFFFAOYSA-N    		 Cn1c(cc(n1)c2ccc(cc2)Cl)N; Cn1nc(cc1N)c1
    ccc(Cl)cc1; Cn1nc(cc1N)c2ccc(Cl)cc2    		 3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-amine
    47757
    Y0I    		 1 C30 H28 N4 O2 InChI=1S/C30H28N4O2/c1-22
    (23-9-4-2-5-10-23)33-30(3
    6)29(26-13-8-20-32-21-26)
    34(28(35)18-19-31)27-16-1
    4-25(15-17-27)24-11-6-3-7
    -12-24/h2-17,19-22,29,31H
    ,18H2,1H3,(H,33,36)/t22-,
    29+/m0/s1;
    WSBQTFUCGVUNEH-PZGXJGMVSA-N    		 CC(c1ccccc1)NC(=O)C(c2cccnc2)N(c3ccc(cc3
    )c4ccccc4)C(=O)CC=N; C[CH](NC(=O)[CH](N(
    C(=O)CC=N)c1ccc(cc1)c2ccccc2)c3cccnc3)c4
    ccccc4; C[C@@H](c1ccccc1)NC(=O)[C@@H](c2
    cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)CC=N; C
    [C@H](NC(=O)[C@H](N(C(=O)CC=N)c1ccc(cc1)
    c2ccccc2)c3cccnc3)c4ccccc4; CC(NC(=O)C(N
    (C(=O)CC=N)c1ccc(cc1)c1ccccc1)c1cccnc1)c
    1ccccc1    		 (3Z)-N-([1,1'-biphenyl]-4-yl)-3-imino-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]propanamide
    47758
    Y0J    		 1 C17 H16 N4 O4 InChI=1S/C17H16N4O4/c22-1
    5(14-6-3-11-24-14)20-7-9-
    21(10-8-20)17(23)19-16-18
    -12-4-1-2-5-13(12)25-16/h
    1-6,11H,7-10H2,(H,18,19,2
    3);
    HEPZUVCMUSWIQM-UHFFFAOYSA-N    		 n2c1c(cccc1)oc2NC(N4CCN(C(=O)c3ccco3)CC4
    )=O; O=C(Nc1oc2ccccc2n1)N3CCN(CC3)C(=O)c
    4occc4; c1ccc2c(c1)nc(o2)NC(=O)N3CCN(CC3
    )C(=O)c4ccco4    		 N-(1,3-benzoxazol-2-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
    47759
    Y0K
    CHEMBL5941165    		 1 C26 H31 N5 O6 S InChI=1S/C26H31N5O6S/c27-
    38(34,35)21-3-4-23(28-11-
    21)26(33)31-14-18-12-30(1
    3-19(18)15-31)25(32)17-9-
    22(16-1-2-16)24(29-10-17)
    37-20-5-7-36-8-6-20/h3-4,
    9-11,16,18-20H,1-2,5-8,12
    -15H2,(H2,27,34,35);
    IFXXYODLELYUIJ-UHFFFAOYSA-N    		 c1cc(ncc1S(=O)(=O)N)C(=O)N2C[C@H]3CN(C[C
    @@H]3C2)C(=O)c4cc(c(nc4)OC5CCOCC5)C6CC6;
    N[S](=O)(=O)c1ccc(nc1)C(=O)N2C[CH]3CN(C
    [CH]3C2)C(=O)c4cnc(OC5CCOCC5)c(c4)C6CC6;
    NS(=O)(=O)c1ccc(nc1)C(=O)N1CC2CN(CC2C1)
    C(=O)c1cc(c(nc1)OC1CCOCC1)C1CC1; N[S](=O
    )(=O)c1ccc(nc1)C(=O)N2C[C@H]3CN(C[C@@H]3
    C2)C(=O)c4cnc(OC5CCOCC5)c(c4)C6CC6; c1cc
    (ncc1S(=O)(=O)N)C(=O)N2CC3CN(CC3C2)C(=O)
    c4cc(c(nc4)OC5CCOCC5)C6CC6    		 6-[(3aR,6aS)-5-{5-cyclopropyl-6-[(oxan-4-yl)oxy]pyridine-3-carbonyl}hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]pyridine-3-sulfonamide
    47760
    Y0L
    ZINC000004390688    		 1 C16 H15 N O2 InChI=1S/C16H15NO2/c18-16
    (13-4-2-1-3-5-13)17-11-12
    -6-7-15-14(10-12)8-9-19-1
    5/h1-7,10H,8-9,11H2,(H,17
    ,18);
    TVSXIFYVOOOJAV-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)NCc2ccc3c(c2)CCO3; O=C(NC
    c1cc2CCOc2cc1)c1ccccc1; O=C(NCc1ccc2OCCc
    2c1)c3ccccc3    		 N-[(2,3-dihydro-1-benzofuran-5-yl)methyl]benzamide
    47761
    Y0M    		 1 C14 H13 F N2 O7 S2 InChI=1S/C14H13FN2O7S2/c1
    -22-14-9(3-2-6-16-14)17-2
    6(20,21)11-5-4-10(25(15,1
    8)19)12-13(11)24-8-7-23-1
    2/h2-6,17H,7-8H2,1H3;
    WCROSRZUKBYAQZ-UHFFFAOYSA-N    		 COc1c(cccn1)NS(=O)(=O)c2ccc(c3c2OCCO3)S(
    =O)(=O)F; COc1ncccc1N[S](=O)(=O)c2ccc(c3
    OCCOc23)[S](F)(=O)=O; COc1ncccc1NS(=O)(=
    O)c1ccc(c2OCCOc12)S(F)(=O)=O    		 8-[fluoro(dihydroxy)-lambda~4~-sulfanyl]-N-(2-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
    47762
    Y0N
    CHEMBL6037342    		 1 C23 H23 Cl2 N5 O4 InChI=1S/C23H23Cl2N5O4/c1
    -14(31)28-6-8-29(9-7-28)1
    6-3-5-20-17(11-16)22(33)3
    0(23(34)27-20)13-21(32)26
    -12-15-2-4-18(24)19(25)10
    -15/h2-5,10-11H,6-9,12-13
    H2,1H3,(H,26,32)(H,27,34);
    MLEBKOFCEIQPJZ-UHFFFAOYSA-N    		 O=C(C)N1CCN(CC1)c1cc2C(=O)N(CC(=O)NCc3cc
    c(Cl)c(Cl)c3)C(=O)Nc2cc1; CC(=O)N1CCN(CC
    1)c2ccc3NC(=O)N(CC(=O)NCc4ccc(Cl)c(Cl)c4
    )C(=O)c3c2; CC(=O)N1CCN(CC1)c2ccc3c(c2)C
    (=O)N(C(=O)N3)CC(=O)NCc4ccc(c(c4)Cl)Cl    		 2-[6-(4-acetylpiperazin-1-yl)-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
    47763
    Y0O
    CHEMBL1502016
    ZINC000000170692    		 1 C15 H17 N O2 InChI=1S/C15H17NO2/c17-15
    (18)14-9-13(10-16-11-14)8
    -4-7-12-5-2-1-3-6-12/h9-1
    2H,1-3,5-7H2,(H,17,18);
    OIXZVVLCCMRMDO-UHFFFAOYSA-N    		 OC(=O)c1cncc(c1)C#CCC2CCCCC2; c1c(cncc1C
    (=O)O)C#CCC2CCCCC2; OC(=O)c1cc(C#CCC2CCC
    CC2)cnc1    		 5-(3-cyclohexylprop-1-yn-1-yl)pyridine-3-carboxylic acid
    47764
    Y0P    		 1 C15 H13 F2 N O7 S2 InChI=1S/C15H13F2NO7S2/c1
    -23-11-7-9(16)6-10(8-11)1
    8-27(21,22)13-3-2-12(26(1
    7,19)20)14-15(13)25-5-4-2
    4-14/h2-3,6-8,18H,4-5H2,1
    H3;
    MREMOMGGDIQWNC-UHFFFAOYSA-N    		 Fc1cc(cc(OC)c1)NS(=O)(=O)c1ccc(c2OCCOc12
    )S(F)(=O)=O; COc1cc(F)cc(N[S](=O)(=O)c2c
    cc(c3OCCOc23)[S](F)(=O)=O)c1; COc1cc(cc(
    c1)F)NS(=O)(=O)c2ccc(c3c2OCCO3)S(=O)(=O)
    F    		 8-[bis(oxidanyl)-$l^{3}-sulfanyl]-~{N}-(3-fluoranyl-5-methoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
    47765
    Y0Q
    CHEMBL5982849    		 1 C25 H25 Cl N6 O3 InChI=1S/C25H25ClN6O3/c26
    -19-7-27-22(6-23(19)35-12
    -13-1-2-13)25(34)32-10-17
    -15-8-31(9-16(15)18(17)11
    -32)24(33)14-3-4-20-21(5-
    14)29-30-28-20/h3-7,13,15
    -18H,1-2,8-12H2,(H,28,29,
    30);
    ZWVQJXMQLPTWPF-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)N3C[C@@H]4[C@H](C3)[C@@H]
    5[C@H]4CN(C5)C(=O)c6cc(c(cn6)Cl)OCC7CC7)
    nn[nH]2; Clc1cnc(cc1OCC1CC1)C(=O)N1CC2C3
    CN(CC3C2C1)C(=O)c1cc2nn[NH]c2cc1; c1cc2c
    (cc1C(=O)N3CC4C(C3)C5C4CN(C5)C(=O)c6cc(c
    (cn6)Cl)OCC7CC7)nn[nH]2; Clc1cnc(cc1OCC2
    CC2)C(=O)N3C[CH]4[CH]5CN(C[CH]5[CH]4C3)C
    (=O)c6ccc7[nH]nnc7c6; Clc1cnc(cc1OCC2CC2
    )C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C
    3)C(=O)c6ccc7[nH]nnc7c6    		 [(3aR,3bR,6aR,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][5-chloro-4-(cyclopropylmethoxy)pyridin-2-yl]methanone
    47766
    Y0R
    CHEMBL2414065
    ZINC000096913508    		 4 C13 H12 N4 O2 S2 InChI=1S/C13H12N4O2S2/c1-
    9-2-4-10(5-3-9)17-8-11(15
    -16-17)12-6-7-13(20-12)21
    (14,18)19/h2-8H,1H3,(H2,1
    4,18,19);
    SEKFZZJSHYKIBE-UHFFFAOYSA-N    		 Cc1ccc(cc1)n2cc(nn2)c3sc(cc3)[S](N)(=O)=
    O; Cc1ccc(cc1)n2cc(nn2)c3ccc(s3)S(=O)(=O
    )N    		 5-[1-(4-methylphenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide
    47767
    Y0S
    ZINC000000147846    		 1 C13 H13 N O S InChI=1S/C13H13NOS/c1-10-
    7-8-16-12(10)9-14-13(15)1
    1-5-3-2-4-6-11/h2-8H,9H2,
    1H3,(H,14,15);
    WNIZEKJOPGQRGN-UHFFFAOYSA-N    		 Cc1ccsc1CNC(=O)c2ccccc2; Cc1ccsc1CNC(=O)
    c1ccccc1    		 N-[(3-methylthiophen-2-yl)methyl]benzamide
    47768
    Y0T
    CHEMBL5412833    		 8 C20 H19 N O8 S2 InChI=1S/C20H19NO8S2/c22-
    17-7-5-15(11-19(17)24)30(
    26,27)14-3-1-13(2-4-14)9-
    10-21-31(28,29)16-6-8-18(
    23)20(25)12-16/h1-8,11-12
    ,21-25H,9-10H2;
    OBMHHGDFJPTOQJ-UHFFFAOYSA-N    		 c1cc(ccc1CCNS(=O)(=O)c2ccc(c(c2)O)O)S(=O
    )(=O)c3ccc(c(c3)O)O; Oc1ccc(cc1O)[S](=O)
    (=O)NCCc2ccc(cc2)[S](=O)(=O)c3ccc(O)c(O)
    c3; Oc1ccc(cc1O)S(=O)(=O)NCCc1ccc(cc1)S(
    =O)(=O)c1cc(O)c(O)cc1    		 N-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-3,4-dihydroxybenzene-1-sulfonamide
    47769
    Y0U    		 2 C18 H22 N2 O S InChI=1S/C18H22N2OS/c1-18
    (2,3)14-8-6-13(7-9-14)12-
    15-16(21)19-17(22-15)20-1
    0-4-5-11-20/h6-9,12H,4-5,
    10-11H2,1-3H3;
    IVDFKPMUDCRTNH-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)C=C2C(=O)N=C(S2)N3CCCC
    3; CC(C)(C)c1ccc(cc1)C=C2SC(=NC2=O)N3CCC
    C3; CC(C)(C)c1ccc(cc1)/C=C/2SC(=NC/2=O)N
    3CCCC3; CC(C)(C)c1ccc(cc1)/C=C1\SC(=NC1=
    O)N1CCCC1; CC(C)(C)c1ccc(cc1)/C=C\2/C(=O
    )N=C(S2)N3CCCC3    		 (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(pyrrolidin-1-yl)-1,3-thiazol-4(5H)-one
    47770
    Y0V
    CHEMBL4165245
    ZINC000263621315    		 2 C11 H7 I2 N O3 InChI=1S/C11H7I2NO3/c12-7
    -5-6(11(16)17)10(15)8(13)
    9(7)14-3-1-2-4-14/h1-5,15
    H,(H,16,17);
    YWYHXCFRZDCHOC-UHFFFAOYSA-N    		 c1ccn(c1)c2c(cc(c(c2I)O)C(=O)O)I; OC(=O)
    c1cc(I)c(n2cccc2)c(I)c1O    		 2-hydroxy-3,5-diiodo-4-(1H-pyrrol-1-yl)benzoic acid
    47771
    Y0W
    CHEMBL3437486
    ZINC000070633530    		 1 C12 H12 F3 N3 InChI=1S/C12H12F3N3/c13-1
    2(14,15)8-1-2-9-10(5-8)18
    -11(17-9)7-3-4-16-6-7/h1-
    2,5,7,16H,3-4,6H2,(H,17,1
    8)/t7-/m0/s1;
    KSJCWHAZRPOOBL-ZETCQYMHSA-N    		 FC(F)(F)c1ccc2[nH]c(nc2c1)[C@H]3CCNC3; c
    1cc2c(cc1C(F)(F)F)nc([nH]2)C3CCNC3; FC(F
    )(F)c1ccc2[nH]c(nc2c1)[CH]3CCNC3; c1cc2c
    (cc1C(F)(F)F)nc([nH]2)[C@H]3CCNC3; FC(F)
    (F)c1cc2nc([NH]c2cc1)C1CCNC1    		 2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1H-benzimidazole
    47772
    Y0X
    CHEMBL311909
    ZINC000098052858    		 1 C34 H28 N6 O16 S4 InChI=1S/C34H28N6O16S4/c1
    -55-23-11-15(3-7-19(23)37
    -39-21-9-5-17-25(57(43,44
    )45)13-27(59(49,50)51)31(
    35)29(17)33(21)41)16-4-8-
    20(24(12-16)56-2)38-40-22
    -10-6-18-26(58(46,47)48)1
    4-28(60(52,53)54)32(36)30
    (18)34(22)42/h3-14,41-42H
    ,35-36H2,1-2H3,(H,43,44,4
    5)(H,46,47,48)(H,49,50,51
    )(H,52,53,54)/b39-37+,40-
    38+;
    OHMJKMNGYYWCHB-HVMBLDELSA-N    		 COc1cc(ccc1N=Nc2ccc3c(cc(c(c3c2O)N)S(=O)
    (=O)O)S(=O)(=O)O)c4ccc(c(c4)OC)N=Nc5ccc6
    c(cc(c(c6c5O)N)S(=O)(=O)O)S(=O)(=O)O; CO
    c1c(ccc(c1)c2cc(c(cc2)/N=N/c3c(c4c(c(cc(
    c4cc3)S(=O)(=O)O)S(=O)(=O)O)N)O)OC)/N=N/
    c5c(c6c(c(cc(c6cc5)S(=O)(=O)O)S(=O)(=O)O
    )N)O; COc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O
    )[S](O)(=O)=O)[S](O)(=O)=O)c4ccc(N=Nc5cc
    c6c(cc(c(N)c6c5O)[S](O)(=O)=O)[S](O)(=O)
    =O)c(OC)c4; O=S(=O)(O)c6c5ccc(/N=N/c1ccc
    (cc1OC)c4ccc(/N=N/c3ccc2c(cc(c(c2c3O)N)S
    (=O)(=O)O)S(=O)(=O)O)c(OC)c4)c(O)c5c(N)c
    (c6)S(=O)(=O)O    		 6,6'-[(3,3'-dimethoxybiphenyl-4,4'-diyl)di(E)diazene-2,1-diyl]bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid)
    47773
    Y0Y
    ZINC000006730920    		 1 C17 H19 N3 O4 InChI=1S/C17H19N3O4/c1-23
    -14-6-4-13(5-7-14)18-17(2
    2)20-10-8-19(9-11-20)16(2
    1)15-3-2-12-24-15/h2-7,12
    H,8-11H2,1H3,(H,18,22);
    ARUJFUATKHSUDP-UHFFFAOYSA-N    		 COc1ccc(cc1)NC(=O)N2CCN(CC2)C(=O)c3ccco3
    ; N2(CCN(C(=O)c1ccco1)CC2)C(Nc3ccc(OC)cc
    3)=O; COc1ccc(NC(=O)N2CCN(CC2)C(=O)c3occ
    c3)cc1    		 4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
    47774
    Y0Z    		 2 C43 H48 N10 O17 P2 InChI=1S/C43H48N10O17P2/c
    1-21-13-26-27(14-22(21)2)
    53(31(56)12-11-23-7-6-8-2
    4(15-23)40(60)48-25-9-4-3
    -5-10-25)33-39(49-43(62)5
    0-41(33)61)51(26)16-28(54
    )34(57)29(55)17-67-71(63,
    64)70-72(65,66)68-18-30-3
    5(58)36(59)42(69-30)52-20
    -47-32-37(44)45-19-46-38(
    32)52/h3-10,13-15,19-20,2
    8-30,34-36,42,54-55,57-59
    H,11-12,16-18H2,1-2H3,(H,
    48,60)(H,63,64)(H,65,66)(
    H2,44,45,46)(H2,49,50,61,
    62)/t28-,29+,30+,34-,35+,
    36+,42+/m0/s1;
    CPVXDCUNYBZDSI-CYQMRXPSSA-N    		 O=C(Nc1ccccc1)c1cccc(c1)CCC(=O)N1c2cc(C)
    c(C)cc2N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O
    )OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C=2NC(=
    O)NC(=O)C1=2; 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=C(N(C(
    =O)CCc7cccc(c7)C(=O)Nc8ccccc8)c2cc1C)C(=
    O)NC(=O)N6; Cc1cc2c(cc1C)N(C3=C(N2CC(C(C
    (COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c
    5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C(=O)CCc7c
    ccc(c7)C(=O)Nc8ccccc8; Cc1cc2N(C[C@H](O)
    [C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)O
    C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N
    )ncnc45)C6=C(N(C(=O)CCc7cccc(c7)C(=O)Nc8
    ccccc8)c2cc1C)C(=O)NC(=O)N6; Cc1cc2c(cc1
    C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)
    (O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](
    O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)
    C(=O)CCc7cccc(c7)C(=O)Nc8ccccc8    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[7,8-dimethyl-2,4-dioxo-5-{3-[3-(phenylcarbamoyl)phenyl]propanoyl}-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
    47775
    Y1    		 0 Y InChI=1S/Y/q+2;
    KAJPZYFHSCFBCI-UHFFFAOYSA-N    		 [Y++]; [Y+2] YTTRIUM ION
    47776
    Y10
    CHEMBL1738933
    ZINC000066166121    		 3 C21 H31 N O5 InChI=1S/C21H31NO5/c1-21(
    2,3)10-9-16(23)17(24)18(2
    5)19(27-4)20(26)22-15-11-
    13-7-5-6-8-14(13)12-15/h5
    -10,15-19,23-25H,11-12H2,
    1-4H3,(H,22,26)/b10-9+/t1
    6-,17+,18-,19-/m1/s1;
    XTHOIFAGDPGJPZ-PQQJDVFMSA-N    		 CO[C@H]([C@H](O)[C@@H](O)[C@H](O)/C=C/C(
    C)(C)C)C(=O)NC1Cc2ccccc2C1; CC(C)(C)C=CC
    (C(C(C(C(=O)NC1Cc2ccccc2C1)OC)O)O)O; CC(
    C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)
    NC1Cc2ccccc2C1)OC)O)O)O; CO[CH]([CH](O)[
    CH](O)[CH](O)C=CC(C)(C)C)C(=O)NC1Cc2cccc
    c2C1; O=C(NC2Cc1ccccc1C2)C(OC)C(O)C(O)C(
    O)/C=C/C(C)(C)C    		 (E,2R,3R,4S,5R)-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
    47777
    Y11
    CHEMBL1236882
    DB08752
    ZINC000013918552    		 2 C21 H35 N5 O3 InChI=1S/C21H35N5O3/c1-25
    -9-7-21(16-22,8-10-25)24-
    19(27)18(15-17-5-3-2-4-6-
    17)23-20(28)26-11-13-29-1
    4-12-26/h17-18H,2-15H2,1H
    3,(H,23,28)(H,24,27)/t18-
    /m0/s1;
    IRSOCWQJNYLTDD-SFHVURJKSA-N    		 CN1CCC(CC1)(C#N)NC(=O)[C@H](CC2CCCCC2)NC
    (=O)N3CCOCC3; O=C(NC(C(=O)NC1(C#N)CCN(C)
    CC1)CC2CCCCC2)N3CCOCC3; CN1CCC(CC1)(NC(=
    O)[CH](CC2CCCCC2)NC(=O)N3CCOCC3)C#N; CN1
    CCC(CC1)(C#N)NC(=O)C(CC2CCCCC2)NC(=O)N3C
    COCC3; CN1CCC(CC1)(NC(=O)[C@H](CC2CCCCC2
    )NC(=O)N3CCOCC3)C#N    		 N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
    47778
    Y12
    DB08753
    ZINC000016051983    		 1 C21 H21 N O5 InChI=1S/C21H21NO5/c1-15(
    23)26-19-10-8-18(14-20(19
    )27-16(2)24)9-11-21(25)22
    -13-12-17-6-4-3-5-7-17/h3
    -11,14H,12-13H2,1-2H3,(H,
    22,25)/b11-9+;
    GARHCDOTUULBOQ-PKNBQFBNSA-N    		 CC(=O)Oc1ccc(C=CC(=O)NCCc2ccccc2)cc1OC(C
    )=O; O=C(Oc1cc(ccc1OC(=O)C)\C=C\C(=O)NCC
    c2ccccc2)C; CC(=O)Oc1ccc(cc1OC(=O)C)C=CC
    (=O)NCCc2ccccc2; CC(=O)Oc1ccc(/C=C/C(=O)
    NCCc2ccccc2)cc1OC(C)=O; CC(=O)Oc1ccc(cc1
    OC(=O)C)\C=C\C(=O)NCCc2ccccc2    		 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE
    47779
    Y13
    CHEMBL206646
    DB08754
    ZINC000013515185    		 1 C17 H17 N O4 InChI=1S/C17H17NO4/c19-14
    -5-1-12(2-6-14)9-10-18-17
    (22)8-4-13-3-7-15(20)16(2
    1)11-13/h1-8,11,19-21H,9-
    10H2,(H,18,22)/b8-4+;
    VSHUQLRHTJOKTA-XBXARRHUSA-N    		 O=C(NCCc1ccc(O)cc1)\C=C\c2cc(O)c(O)cc2;
    c1cc(ccc1CCNC(=O)\C=C\c2ccc(c(c2)O)O)O;
    c1cc(ccc1CCNC(=O)C=Cc2ccc(c(c2)O)O)O; Oc
    1ccc(CCNC(=O)C=Cc2ccc(O)c(O)c2)cc1; Oc1c
    cc(CCNC(=O)\C=C\c2ccc(O)c(O)c2)cc1    		 (2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]ACRYLAMIDE
    47780
    Y14
    ZINC000038970700    		 2 C26 H37 N5 O3 InChI=1S/C26H37N5O3/c27-1
    9-26(11-12-30(20-26)18-22
    -9-5-2-6-10-22)29-24(32)2
    3(17-21-7-3-1-4-8-21)28-2
    5(33)31-13-15-34-16-14-31
    /h2,5-6,9-10,21,23H,1,3-4
    ,7-8,11-18,20H2,(H,28,33)
    (H,29,32)/t23-,26+/m0/s1;
    OHVQFYYBGNOGJV-JYFHCDHNSA-N    		 O=C(NC(C(=O)NC2(C#N)CCN(Cc1ccccc1)C2)CC3
    CCCCC3)N4CCOCC4; c1ccc(cc1)C[N@]2CC[C@](
    C2)(C#N)NC(=O)[C@H](CC3CCCCC3)NC(=O)N4CC
    OCC4; c1ccc(cc1)CN2CCC(C2)(C#N)NC(=O)C(C
    C3CCCCC3)NC(=O)N4CCOCC4; O=C(N[C@]1(CCN(
    Cc2ccccc2)C1)C#N)[C@H](CC3CCCCC3)NC(=O)N
    4CCOCC4; O=C(N[C]1(CCN(Cc2ccccc2)C1)C#N)
    [CH](CC3CCCCC3)NC(=O)N4CCOCC4    		 N-[(1S)-2-{[(3S)-1-benzyl-3-cyanopyrrolidin-3-yl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
    47781
    Y15
    DB08755
    ZINC000038970701    		 2 C25 H36 N4 O4 InChI=1S/C25H36N4O4/c1-25
    (18-26,19-33-17-21-10-6-3
    -7-11-21)28-23(30)22(16-2
    0-8-4-2-5-9-20)27-24(31)2
    9-12-14-32-15-13-29/h3,6-
    7,10-11,20,22H,2,4-5,8-9,
    12-17,19H2,1H3,(H,27,31)(
    H,28,30)/t22-,25+/m0/s1;
    MQWUTQCRGGBPBT-WIOPSUGQSA-N    		 C[C@](COCc1ccccc1)(C#N)NC(=O)[C@H](CC2CC
    CCC2)NC(=O)N3CCOCC3; C[C@@](COCc1ccccc1)
    (NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3)C#
    N; CC(COCc1ccccc1)(C#N)NC(=O)C(CC2CCCCC2
    )NC(=O)N3CCOCC3; C[C](COCc1ccccc1)(NC(=O
    )[CH](CC2CCCCC2)NC(=O)N3CCOCC3)C#N; O=C(
    NC(C(=O)NC(C#N)(C)COCc1ccccc1)CC2CCCCC2)
    N3CCOCC3    		 N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
    47782
    Y16
    CHEMBL1738934
    ZINC000066156877    		 2 C14 H26 N2 O6 InChI=1S/C14H26N2O6/c1-14
    (2,3)6-5-8(17)10(19)11(20
    )12(22-4)13(21)16-7-9(15)
    18/h5-6,8,10-12,17,19-20H
    ,7H2,1-4H3,(H2,15,18)(H,1
    6,21)/b6-5+/t8-,10+,11-,1
    2-/m1/s1;
    AVLHKXXFCITIMH-JXTMJACFSA-N    		 CC(C)(C)C=CC(C(C(C(C(=O)NCC(=O)N)OC)O)O)
    O; O=C(NCC(=O)N)C(OC)C(O)C(O)C(O)/C=C/C(
    C)(C)C; CC(C)(C)/C=C/[C@H]([C@@H]([C@H](
    [C@H](C(=O)NCC(=O)N)OC)O)O)O; CO[C@H]([C
    @H](O)[C@@H](O)[C@H](O)\C=C\C(C)(C)C)C(=
    O)NCC(N)=O; CO[CH]([CH](O)[CH](O)[CH](O)
    C=CC(C)(C)C)C(=O)NCC(N)=O    		 (E,2R,3R,4S,5R)-N-(2-azanyl-2-oxidanylidene-ethyl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
    47783
    Y17    		 1 C18 H21 N3 O2 InChI=1S/C18H21N3O2/c1-20
    -11-12(10-16(20)22)7-9-21
    -14-5-3-2-4-13(14)17-15(2
    1)6-8-19-18(17)23/h2-5,12
    H,6-11H2,1H3,(H,19,23)/t1
    2-/m1/s1;
    XRGIYTXHLNRAGY-GFCCVEGCSA-N    		 CN1C[CH](CCn2c3CCNC(=O)c3c4ccccc24)CC1=O
    ; CN4C(CC(CCn3c1c(cccc1)c2C(NCCc23)=O)C4
    )=O; CN1CC(CC1=O)CCn2c3ccccc3c4c2CCNC4=O
    ; CN1C[C@@H](CC1=O)CCn2c3ccccc3c4c2CCNC4
    =O; CN1C[C@H](CCn2c3CCNC(=O)c3c4ccccc24)
    CC1=O    		 5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one
    47784
    Y18    		 1 C17 H19 N3 O2 InChI=1S/C17H19N3O2/c1-19
    -9-11(8-15(19)21)10-20-13
    -5-3-2-4-12(13)16-14(20)6
    -7-18-17(16)22/h2-5,11H,6
    -10H2,1H3,(H,18,22)/t11-/
    m0/s1;
    UERBETVZEWZRSL-NSHDSACASA-N    		 CN1CC(CC1=O)Cn2c3ccccc3c4c2CCNC4=O; CN1C
    [C@H](CC1=O)Cn2c3ccccc3c4c2CCNC4=O; C1(=
    O)c3c(CCN1)n(CC2CC(N(C2)C)=O)c4c3cccc4;
    CN1C[CH](Cn2c3CCNC(=O)c3c4ccccc24)CC1=O;
    CN1C[C@@H](Cn2c3CCNC(=O)c3c4ccccc24)CC1
    =O    		 5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one
    47785
    Y19
    ZINC000016052607    		 20 C12 H20 N4 O7 InChI=1S/C12H20N4O7/c1-2-
    7(20)14-8-10(15-12(23)16-
    11(8)22)13-3-5(18)9(21)6(
    19)4-17/h5-6,8-9,17-19,21
    H,2-4H2,1H3,(H,14,20)(H2,
    13,15,16,22,23)/t5-,6+,8-
    ,9-/m0/s1;
    NPNFNBTUUJYCDD-FAYXRDSDSA-N    		 CCC(=O)NC1C(=O)NC(=O)N=C1NCC(C(C(CO)O)O)
    O; O=C1NC(=O)N=C(NCC(O)C(O)C(O)CO)C1NC(=
    O)CC; CCC(=O)N[CH]1C(=O)NC(=O)N=C1NC[CH]
    (O)[CH](O)[CH](O)CO; CCC(=O)N[C@@H]1C(=O
    )NC(=O)N=C1NC[C@H](O)[C@H](O)[C@H](O)CO;
    CCC(=O)N[C@@H]1C(=O)NC(=O)N=C1NC[C@@H](
    [C@@H]([C@@H](CO)O)O)O    		 1-deoxy-1-{[(5S)-2,6-dioxo-5-(propanoylamino)-1,2,5,6-tetrahydropyrimidin-4-yl]amino}-D-ribitol
    47786
    Y1A    		 1 C13 H19 N3 O3 InChI=1S/C13H19N3O3/c1-10
    (2)14-13(18)16-7-5-15(6-8
    -16)12(17)11-4-3-9-19-11/
    h3-4,9-10H,5-8H2,1-2H3,(H
    ,14,18);
    IASWPNQZESANJQ-UHFFFAOYSA-N    		 CC(C)NC(=O)N1CCN(CC1)C(=O)c2ccco2; CC(C)
    NC(=O)N1CCN(CC1)C(=O)c2occc2; N2(CCN(C(=
    O)c1ccco1)CC2)C(NC(C)C)=O    		 4-(furan-2-carbonyl)-N-(propan-2-yl)piperazine-1-carboxamide
    47787
    Y1B    		 1 C25 H25 F4 N5 O3 S InChI=1S/C25H25F4N5O3S/c1
    -15-30-32-34(31-15)14-18-
    12-19(25(27,28)29)5-2-16(
    18)4-7-23(35)33-10-8-20(9
    -11-33)38-22-6-3-17(24(36
    )37)13-21(22)26/h2-3,5-6,
    12-13,20H,4,7-11,14H2,1H3
    ,(H,36,37);
    WEBFHJQYMDFMGS-UHFFFAOYSA-N    		 Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)Sc4
    ccc(cc4F)C(=O)O)C(F)(F)F; O=C(O)c1ccc(SC
    2CCN(CC2)C(=O)CCc2ccc(cc2Cn2nc(C)nn2)C(F
    )(F)F)c(F)c1; Cc1nnn(Cc2cc(ccc2CCC(=O)N3
    CCC(CC3)Sc4ccc(cc4F)C(O)=O)C(F)(F)F)n1    		 3-fluoro-4-{[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]sulfanyl}benzoic acid
    47788
    Y1C    		 1 C6 H7 Br2 N3 O InChI=1S/C6H7Br2N3O/c1-4(
    12)2-3-11-9-5(7)6(8)10-11
    /h2-3H2,1H3;
    RMKPYMITZGUNDQ-UHFFFAOYSA-N    		 O=C(C)CCn1nc(Br)c(Br)n1; CC(=O)CCn1nc(c(
    n1)Br)Br; CC(=O)CCn1nc(Br)c(Br)n1    		 4-(4,5-dibromo-2H-1,2,3-triazol-2-yl)butan-2-one
    47789
    Y1D
    CHEMBL1458436
    ZINC000006726168    		 1 C16 H15 F2 N3 O3 InChI=1S/C16H15F2N3O3/c17
    -11-3-4-13(12(18)10-11)19
    -16(23)21-7-5-20(6-8-21)1
    5(22)14-2-1-9-24-14/h1-4,
    9-10H,5-8H2,(H,19,23);
    DXWYWLDDFFYRBF-UHFFFAOYSA-N    		 Fc1ccc(NC(=O)N2CCN(CC2)C(=O)c3occc3)c(F)
    c1; c1cc(oc1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(
    cc3F)F; N1(CCN(CC1)C(c2ccco2)=O)C(Nc3c(c
    c(cc3)F)F)=O    		 N-(2,4-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
    47790
    Y1E    		 1 C30 H27 N3 O2 InChI=1S/C30H27N3O2/c1-3-
    28(34)33(27-18-16-25(17-1
    9-27)24-13-8-5-9-14-24)29
    (26-15-10-20-31-21-26)30(
    35)32-22(2)23-11-6-4-7-12
    -23/h3-22,29H,1H2,2H3,(H,
    32,35)/t22-,29-/m0/s1;
    HCNIOVAEECJZKZ-ZTOMLWHTSA-N    		 C[CH](NC(=O)[CH](N(C(=O)C=C)c1ccc(cc1)c2
    ccccc2)c3cccnc3)c4ccccc4; C[C@H](NC(=O)[
    C@@H](N(C(=O)C=C)c1ccc(cc1)c2ccccc2)c3cc
    cnc3)c4ccccc4; CC(c1ccccc1)NC(=O)C(c2ccc
    nc2)N(c3ccc(cc3)c4ccccc4)C(=O)C=C; C[C@@
    H](c1ccccc1)NC(=O)[C@H](c2cccnc2)N(c3ccc
    (cc3)c4ccccc4)C(=O)C=C; CC(NC(=O)C(N(C(=
    O)C=C)c1ccc(cc1)c1ccccc1)c1cccnc1)c1cccc
    c1    		 N-([1,1'-biphenyl]-4-yl)-N-[(1S)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide
    47791
    Y1F
    CHEMBL5949926    		 1 C30 H36 N6 O4 InChI=1S/C30H36N6O4/c37-2
    9(21-3-4-25-27(13-21)33-3
    4-32-25)36-16-22-5-9-35(1
    0-6-23(22)17-36)30(38)24-
    14-26(20-1-2-20)31-28(15-
    24)40-18-19-7-11-39-12-8-
    19/h3-4,13-15,19-20,22-23
    H,1-2,5-12,16-18H2,(H,32,
    33,34);
    OTCUUGJFNKLLBB-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)N3CC4CCN(CCC4C3)C(=O)c5cc
    (nc(c5)OCC6CCOCC6)C7CC7)nn[nH]2; c1cc2c(
    cc1C(=O)N3C[C@H]4CCN(CC[C@H]4C3)C(=O)c5c
    c(nc(c5)OCC6CCOCC6)C7CC7)nn[nH]2; O=C(N1
    CC[C@H]2CN(C[C@H]2CC1)C(=O)c3ccc4[nH]nnc
    4c3)c5cc(OCC6CCOCC6)nc(c5)C7CC7; O=C(N1C
    C[CH]2CN(C[CH]2CC1)C(=O)c3ccc4[nH]nnc4c3
    )c5cc(OCC6CCOCC6)nc(c5)C7CC7; O=C(c1ccc2
    [NH]nnc2c1)N1CC2CCN(CCC2C1)C(=O)c1cc(OCC
    2CCOCC2)nc(c1)C1CC1    		 [(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridin-4-yl}methanone
    47792
    Y1G    		 1 C16 H11 Br O3 InChI=1S/C16H11BrO3/c17-1
    1-6-7-12-13(9-15(18)19)16
    (20-14(12)8-11)10-4-2-1-3
    -5-10/h1-8H,9H2,(H,18,19);
    GRIUNLJADADECO-UHFFFAOYSA-N    		 OC(=O)Cc1c(oc2cc(Br)ccc12)c3ccccc3; c1cc
    c(cc1)c2c(c3ccc(cc3o2)Br)CC(=O)O; c1c(Br
    )cc2c(c1)c(c(o2)c3ccccc3)CC(O)=O    		 (6-bromo-2-phenyl-1-benzofuran-3-yl)acetic acid
    47793
    Y1H
    ZINC000004271826    		 2 C9 H9 F O3 InChI=1S/C9H9FO3/c10-8-1-
    6(3-11)9-7(2-8)4-12-5-13-
    9/h1-2,11H,3-5H2;
    YLADDVZIEBXWQU-UHFFFAOYSA-N    		 Fc1cc2COCOc2c(c1)CO; c1c(cc(c2c1COCO2)CO
    )F; OCc1cc(F)cc2COCOc12    		 (6-fluoro-2H,4H-1,3-benzodioxin-8-yl)methanol
    47794
    Y1J    		 1 C14 H19 N3 O3 InChI=1S/C14H19N3O3/c18-1
    3(12-2-1-9-20-12)16-5-7-1
    7(8-6-16)14(19)15-10-11-3
    -4-11/h1-2,9,11H,3-8,10H2
    ,(H,15,19);
    KHMAPHOYZCFNLO-UHFFFAOYSA-N    		 O=C(NCC1CC1)N2CCN(CC2)C(=O)c3occc3; N2(C
    CN(C(=O)c1ccco1)CC2)C(NCC3CC3)=O; c1cc(o
    c1)C(=O)N2CCN(CC2)C(=O)NCC3CC3    		 N-(cyclopropylmethyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
    47795
    Y1K
    CHEMBL5781744    		 1 C23 H23 Cl F N5 O4 InChI=1S/C23H23ClFN5O4/c1
    -13-8-19(34-12-20-26-27-2
    3(33)29(20)3)16(10-17(13)
    24)15-9-14(4-5-18(15)25)2
    2(32)30-7-6-28(2)21(31)11
    -30/h4-5,8-10H,6-7,11-12H
    2,1-3H3,(H,27,33);
    BBHMKMJQEYDGCR-UHFFFAOYSA-N    		 Cc1cc(c(cc1Cl)c2cc(ccc2F)C(=O)N3CCN(C(=O
    )C3)C)OCC4=NNC(=O)N4C; O=C1CN(CCN1C)C(=O
    )c1cc(c2cc(Cl)c(C)cc2OCC2=NNC(=O)N2C)c(F
    )cc1; CN1CCN(CC1=O)C(=O)c2ccc(F)c(c2)c3c
    c(Cl)c(C)cc3OCC4=NNC(=O)N4C    		 4-{(1P)-5'-chloro-6-fluoro-4'-methyl-2'-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carbonyl}-1-methylpiperazin-2-one
    47796
    Y1L
    ZINC000000158482    		 2 C9 H7 Cl O S InChI=1S/C9H7ClOS/c10-7-1
    -2-9-8(3-7)6(4-11)5-12-9/
    h1-3,5,11H,4H2;
    PUSCUZZEDIEHOQ-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)c(cs2)CO; OCc1csc2ccc(Cl)cc
    12; Clc1cc2c(cc1)scc2CO    		 (5-chloro-1-benzothiophen-3-yl)methanol
    47797
    Y1M    		 1 C15 H21 N3 O3 S InChI=1S/C15H21N3O3S/c19-
    14(13-4-1-9-21-13)17-5-7-
    18(8-6-17)15(20)16-11-12-
    3-2-10-22-12/h1,4,9,22H,2
    -3,5-8,10-11H2,(H,16,20);
    NPFSQHMDDIVZSU-UHFFFAOYSA-N    		 c1cc(oc1)C(=O)N2CCN(CC2)C(=O)NCC3=SCCC3;
    O=C(NCC1=[SH]CCC1)N2CCN(CC2)C(=O)c3occc
    3; N2(CCN(C(=O)c1ccco1)CC2)C(NCC=3CCCS=3
    )=O    		 N-[(3,4-dihydro-2H-1lambda~4~-thiophen-5-yl)methyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
    47798
    Y1N
    CHEMBL2204696
    ZINC000095563611    		 3 C24 H24 N2 O4 InChI=1S/C24H24N2O4/c1-24
    (2,23(27)28)30-22-12-8-18
    (9-13-22)16-17-29-21-14-1
    0-20(11-15-21)26-25-19-6-
    4-3-5-7-19/h3-15H,16-17H2
    ,1-2H3,(H,27,28)/b26-25+;
    HCISJKNVUOHNQX-OCEACIFDSA-N    		 CC(C)(C(=O)O)Oc1ccc(cc1)CCOc2ccc(cc2)/N=
    N/c3ccccc3; O=C(O)C(Oc1ccc(cc1)CCOc3ccc(
    /N=N/c2ccccc2)cc3)(C)C; CC(C)(Oc1ccc(CCO
    c2ccc(cc2)N=Nc3ccccc3)cc1)C(O)=O; CC(C)(
    C(=O)O)Oc1ccc(cc1)CCOc2ccc(cc2)N=Nc3cccc
    c3    		 2-methyl-2-[4-[2-[4-[(E)-phenyldiazenyl]phenoxy]ethyl]phenoxy]propanoic acid
    47799
    Y1O    		 4 C22 H25 Cl F N7 O4 InChI=1S/C22H25ClFN7O4/c1
    -27-9-11-3-5-13-16(7-11)3
    1(22(34)35-2)17(10-28-21(
    25)26)18(13)30-20(33)19(3
    2)29-12-4-6-14(23)15(24)8
    -12/h3-8,17-18,27H,9-10H2
    ,1-2H3,(H,29,32)(H,30,33)
    (H4,25,26,28)/t17-,18+/m1
    /s1;
    GJINLWLYLIYGLC-MSOLQXFVSA-N    		 CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c(
    c3)F)Cl)CNC(=N)N)C(=O)OC; [H]/N=C(/N)\NC
    [C@@H]1[C@H](c2ccc(cc2N1C(=O)OC)CNC)NC(=
    O)C(=O)Nc3ccc(c(c3)F)Cl; Clc1ccc(cc1F)NC
    (=O)C(=O)NC1c2ccc(cc2N(C1CNC(=N)N)C(=O)O
    C)CNC; CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(C
    l)c(F)c3)[CH](CNC(N)=N)N(C(=O)OC)c2c1; C
    NCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c
    3)[C@@H](CNC(N)=N)N(C(=O)OC)c2c1    		 methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
    47800
    Y1P
    ZINC000012651921    		 1 C13 H19 N3 O4 InChI=1S/C13H19N3O4/c1-19
    -10-4-14-13(18)16-7-5-15(
    6-8-16)12(17)11-3-2-9-20-
    11/h2-3,9H,4-8,10H2,1H3,(
    H,14,18);
    TWBMOZBLGOYZIK-UHFFFAOYSA-N    		 N2(CCN(C(=O)c1ccco1)CC2)C(NCCOC)=O; COCC
    NC(=O)N1CCN(CC1)C(=O)c2ccco2; COCCNC(=O)
    N1CCN(CC1)C(=O)c2occc2    		 4-(furan-2-carbonyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).