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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    42401
    XVM    		 4 C34 H49 N2 O13 P S InChI=1S/C34H49N2O13PS/c1
    -5-23(4)18-36(51(40,41)26
    -12-13-30-31(17-26)45-21-
    44-30)19-29(37)28(35-34(3
    8)49-32-20-43-33-27(32)14
    -15-42-33)16-24-8-10-25(1
    1-9-24)46-22-50(39,47-6-2
    )48-7-3/h8-13,17,23,27-29
    ,32-33,37H,5-7,14-16,18-2
    2H2,1-4H3,(H,35,38)/t23-,
    27-,28-,29+,32-,33+/m0/s1;
    UIEGADIPTCNJOI-ALEGCUKPSA-N    		 CCC(C)CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC
    )NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(
    c4)OCO5; CC[C@H](C)CN(C[C@H]([C@H](Cc1cc
    c(cc1)OCP(=O)(OCC)OCC)NC(=O)O[C@H]2CO[C@
    @H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)OCO
    5; CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2
    CO[CH]3OCC[CH]23)[CH](O)CN(C[CH](C)CC)[S
    ](=O)(=O)c4ccc5OCOc5c4)cc1)OCC; CCO[P](=
    O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3O
    CC[C@@H]23)[C@H](O)CN(C[C@@H](C)CC)[S](=
    O)(=O)c4ccc5OCOc5c4)cc1)OCC; C(C(Cc1ccc(
    cc1)OCP(OCC)(OCC)=O)NC(OC2C3C(OC2)OCC3)=
    O)(CN(CC(C)CC)S(c4cc5c(cc4)OCO5)(=O)=O)O    		 diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    42402
    XVO    		 8 C17 H21 F2 N3 InChI=1S/C17H21F2N3/c1-22
    (2)9-8-12-10-13(17(19)15(
    18)11-12)6-7-14-4-3-5-16(
    20)21-14/h3-5,10-11H,6-9H
    2,1-2H3,(H2,20,21);
    BZYINMFJDLIFGN-UHFFFAOYSA-N    		 CN(C)CCc1cc(c(c(c1)F)F)CCc2cccc(n2)N; Nc
    1cccc(CCc2cc(CCN(C)C)cc(F)c2F)n1; CN(C)C
    Cc1cc(F)c(F)c(CCc2cccc(N)n2)c1    		 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine
    42403
    XVP    		 4 C34 H51 N2 O12 P S InChI=1S/C34H51N2O12PS/c1
    -5-24(4)19-36(50(41,42)28
    -14-10-26(21-37)11-15-28)
    20-31(38)30(35-34(39)48-3
    2-22-44-33-29(32)16-17-43
    -33)18-25-8-12-27(13-9-25
    )45-23-49(40,46-6-2)47-7-
    3/h8-15,24,29-33,37-38H,5
    -7,16-23H2,1-4H3,(H,35,39
    )/t24-,29-,30-,31+,32-,33
    +/m0/s1;
    ZDFOHGSCDGSGKK-NRCXORKASA-N    		 CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[
    CH]3OCC[CH]23)[CH](O)CN(C[CH](C)CC)[S](=
    O)(=O)c4ccc(CO)cc4)cc1)OCC; CCO[P](=O)(C
    Oc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C
    @@H]23)[C@H](O)CN(C[C@@H](C)CC)[S](=O)(=
    O)c4ccc(CO)cc4)cc1)OCC; C(C(Cc1ccc(cc1)O
    CP(OCC)(OCC)=O)NC(OC2C3C(OC2)OCC3)=O)(CN
    (CC(C)CC)S(c4ccc(cc4)CO)(=O)=O)O; CCC(C)
    CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O
    )OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)CO;
    CC[C@H](C)CN(C[C@H]([C@H](Cc1ccc(cc1)OCP
    (=O)(OCC)OCC)NC(=O)O[C@H]2CO[C@@H]3[C@H]
    2CCO3)O)S(=O)(=O)c4ccc(cc4)CO    		 diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate
    42404
    XVR    		 8 C13 H20 O4 InChI=1S/C13H20O4/c1-3-13
    (2,16)11(14)7-5-4-6-10-8-
    9-12(15)17-10/h8-10,16H,3
    -7H2,1-2H3/t10-,13+/m0/s1;
    UOBYXVHBYDUQMN-GXFFZTMASA-N    		 CC[C@](C)(C(=O)CCCC[C@H]1C=CC(=O)O1)O; C
    C[C@@](C)(O)C(=O)CCCC[C@@H]1OC(=O)C=C1;
    CCC(C)(C(=O)CCCCC1C=CC(=O)O1)O; CC[C](C)
    (O)C(=O)CCCC[CH]1OC(=O)C=C1; O=C(CCCCC1O
    C(C=C1)=O)C(CC)(C)O    		 (5S)-5-[(6R)-6-hydroxy-6-methyl-5-oxooctyl]furan-2(5H)-one
    42405
    XVS    		 4 C35 H53 N2 O12 P S InChI=1S/C35H53N2O12PS/c1
    -6-25(7-2)21-37(51(41,42)
    29-16-14-27(43-5)15-17-29
    )22-32(38)31(36-35(39)49-
    33-23-45-34-30(33)18-19-4
    4-34)20-26-10-12-28(13-11
    -26)46-24-50(40,47-8-3)48
    -9-4/h10-17,25,30-34,38H,
    6-9,18-24H2,1-5H3,(H,36,3
    9)/t30-,31-,32+,33-,34+/m
    0/s1;
    GKYSQDWEWYGVFQ-GYLADCCPSA-N    		 CCC(CC)CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OC
    C)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(c
    c4)OC; CCC(CC)CN(C[C@H]([C@H](Cc1ccc(cc1
    )OCP(=O)(OCC)OCC)NC(=O)O[C@H]2CO[C@@H]3[
    C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC; CCO[P
    ](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H
    ]3OCC[C@@H]23)[C@H](O)CN(CC(CC)CC)[S](=O
    )(=O)c4ccc(OC)cc4)cc1)OCC; CCO[P](=O)(CO
    c1ccc(C[CH](NC(=O)O[CH]2CO[CH]3OCC[CH]23
    )[CH](O)CN(CC(CC)CC)[S](=O)(=O)c4ccc(OC)
    cc4)cc1)OCC; C(C(Cc1ccc(cc1)OCP(OCC)(OCC
    )=O)NC(OC2C3C(OC2)OCC3)=O)(CN(CC(CC)CC)S
    (c4ccc(cc4)OC)(=O)=O)O    		 diethyl [(4-{(2S,3R)-4-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    42406
    XVU    		 8 C18 H23 F2 N3 InChI=1S/C18H23F2N3/c1-12
    -8-15(22-17(21)9-12)5-4-1
    4-10-13(6-7-23(2)3)11-16(
    19)18(14)20/h8-11H,4-7H2,
    1-3H3,(H2,21,22);
    MBWOXMLBCLMUMJ-UHFFFAOYSA-N    		 Cc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1; C
    c1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCN(C)C; CN
    (C)CCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1    		 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
    42407
    XVV    		 4 C35 H50 N3 O11 P S2 InChI=1S/C35H50N3O11PS2/c
    1-5-24(6-2)19-38(52(42,43
    )27-13-14-29-33(18-27)51-
    22-36-29)20-31(39)30(37-3
    5(40)49-32-21-45-34-28(32
    )15-16-44-34)17-25-9-11-2
    6(12-10-25)46-23-50(41,47
    -7-3)48-8-4/h9-14,18,22,2
    4,28,30-32,34,39H,5-8,15-
    17,19-21,23H2,1-4H3,(H,37
    ,40)/t28-,30-,31+,32-,34+
    /m0/s1;
    XHWWCXJGXLPWJX-RAJOBRQESA-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)c4ccc5ncsc5c4)cc1)OCC; CCC(CC)CN(CC(
    C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)OC2CO
    C3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)scn5; 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)scn5; CCO[P](=O)(C
    Oc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C
    @@H]23)[C@H](O)CN(CC(CC)CC)[S](=O)(=O)c4
    ccc5ncsc5c4)cc1)OCC; C(C(Cc1ccc(cc1)OCP(
    OCC)(OCC)=O)NC(OC2C3C(OC2)OCC3)=O)(CN(CC
    (CC)CC)S(c4cc5c(cc4)ncs5)(=O)=O)O    		 diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    42408
    XVY    		 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
    42409
    XVZ    		 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
    42410
    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
    42411
    XW3    		 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
    42412
    XW4    		 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
    42413
    XW5    		 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
    42414
    XWA    		 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
    42415
    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
    42416
    XWH    		 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
    42417
    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
    42418
    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
    42419
    XWP    		 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
    42420
    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
    42421
    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
    42422
    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
    42423
    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
    42424
    XWZ    		 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
    42425
    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
    42426
    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
    42427
    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
    42428
    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
    42429
    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
    42430
    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
    42431
    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
    42432
    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
    42433
    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
    42434
    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
    42435
    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
    42436
    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
    42437
    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
    42438
    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
    42439
    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
    42440
    XXF    		 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
    42441
    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
    42442
    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
    42443
    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
    42444
    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
    42445
    XXL
    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
    42446
    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
    42447
    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
    42448
    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
    42449
    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
    42450
    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
    42451
    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
    42452
    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
    42453
    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
    42454
    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
    42455
    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
    42456
    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
    42457
    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
    42458
    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
    42459
    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
    42460
    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
    42461
    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
    42462
    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
    42463
    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
    42464
    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
    42465
    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
    42466
    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
    42467
    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
    42468
    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
    42469
    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
    42470
    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
    42471
    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
    42472
    XYF
    DB03586    		 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
    42473
    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)
    42474
    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
    42475
    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
    42476
    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
    42477
    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
    42478
    XYL
    CHEMBL96783
    DB11195
    ZINC000100018612    		 64 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
    42479
    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
    42480
    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
    42481
    XYP
    ZINC000001529215    		 1027 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
    42482
    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
    42483
    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
    42484
    XYS
    DB03389
    ZINC000001529214    		 309 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
    42485
    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
    42486
    XYU    		 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
    42487
    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
    42488
    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
    42489
    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
    42490
    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
    42491
    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
    42492
    XZ0    		 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
    42493
    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
    42494
    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
    42495
    XZ3    		 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
    42496
    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
    42497
    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
    42498
    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
    42499
    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
    42500
    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
    42501
    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
    42502
    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
    42503
    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
    42504
    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
    42505
    XZE    		 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
    42506
    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
    42507
    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
    42508
    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
    42509
    XZI    		 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
    42510
    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
    42511
    XZK    		 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
    42512
    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
    42513
    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
    42514
    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
    42515
    XZO    		 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
    42516
    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
    42517
    XZQ    		 1 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
    42518
    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
    42519
    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
    42520
    XZT    		 1 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
    42521
    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
    42522
    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
    42523
    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
    42524
    XZX    		 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
    42525
    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
    42526
    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
    42527
    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
    42528
    Y00
    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
    42529
    Y01
    ZINC000058638837    		 1663 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
    42530
    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
    42531
    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
    42532
    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
    42533
    Y05    		 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
    42534
    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
    42535
    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
    42536
    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
    42537
    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
    42538
    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
    42539
    Y0B    		 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
    42540
    Y0C    		 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
    42541
    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
    42542
    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
    42543
    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
    42544
    Y0H    		 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
    42545
    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
    42546
    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
    42547
    Y0L    		 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
    42548
    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
    42549
    Y0O    		 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
    42550
    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
    42551
    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
    42552
    Y0S    		 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
    42553
    Y0T    		 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
    42554
    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
    42555
    Y0W    		 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
    42556
    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)
    42557
    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
    42558
    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
    42559
    Y1    		 0 Y InChI=1S/Y/q+2;
    KAJPZYFHSCFBCI-UHFFFAOYSA-N    		 [Y++]; [Y+2] YTTRIUM ION
    42560
    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
    42561
    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
    42562
    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
    42563
    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
    42564
    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
    42565
    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
    42566
    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
    42567
    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
    42568
    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
    42569
    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
    42570
    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
    42571
    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
    42572
    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
    42573
    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
    42574
    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
    42575
    Y1H    		 1 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
    42576
    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
    42577
    Y1L    		 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
    42578
    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
    42579
    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
    42580
    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
    42581
    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
    42582
    Y1R    		 2 C5 H8 N2 O InChI=1S/C5H8N2O/c1-4(8)5
    -2-3-6-7-5/h2-4,8H,1H3,(H
    ,6,7)/t4-/m0/s1;
    CABHXTNYNGUYFF-BYPYZUCNSA-N    		 CC(O)c1ccn[NH]1; C[C@@H](c1ccn[nH]1)O; C
    [C@H](O)c1[nH]ncc1; CC(c1ccn[nH]1)O; C[C
    H](O)c1[nH]ncc1    		 (1S)-1-(1H-pyrazol-5-yl)ethan-1-ol
    42583
    Y1S    		 1 C12 H14 F3 N3 O3 InChI=1S/C12H14F3N3O3/c13
    -12(14,15)8-16-11(20)18-5
    -3-17(4-6-18)10(19)9-2-1-
    7-21-9/h1-2,7H,3-6,8H2,(H
    ,16,20);
    IWBAEWXJNBZVON-UHFFFAOYSA-N    		 FC(F)(F)CNC(=O)N1CCN(CC1)C(=O)c2occc2; N
    2(CCN(C(=O)c1ccco1)CC2)C(NCC(F)(F)F)=O;
    c1cc(oc1)C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F    		 4-(furan-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
    42584
    Y1T    		 4 C28 H24 Cl F6 N7 O4 InChI=1S/C28H24ClF6N7O4/c
    1-38-8-11-2-4-13-17(6-11)
    42(28(45)46-10-14-19(31)2
    1(33)23(35)22(34)20(14)32
    )18(9-39-27(36)37)24(13)4
    1-26(44)25(43)40-12-3-5-1
    5(29)16(30)7-12/h2-7,18,2
    4,38H,8-10H2,1H3,(H,40,43
    )(H,41,44)(H4,36,37,39)/t
    18-,24+/m1/s1;
    ZLEHMUPVIABTKG-KOSHJBKYSA-N    		 CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)
    c3)[C@@H](CNC(N)=N)N(C(=O)OCc4c(F)c(F)c(
    F)c(F)c4F)c2c1; CNCc1ccc2c(c1)N(C(C2NC(=
    O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=N)N)C(=O)OC
    c4c(c(c(c(c4F)F)F)F)F; Clc1ccc(cc1F)NC(=
    O)C(=O)NC1c2ccc(cc2N(C1CNC(=N)N)C(=O)OCc
    1c(F)c(F)c(F)c(F)c1F)CNC; [H]/N=C(/N)\NC
    [C@@H]1[C@H](c2ccc(cc2N1C(=O)OCc3c(c(c(c
    (c3F)F)F)F)F)CNC)NC(=O)C(=O)Nc4ccc(c(c4)
    F)Cl; CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl
    )c(F)c3)[CH](CNC(N)=N)N(C(=O)OCc4c(F)c(F
    )c(F)c(F)c4F)c2c1    		 (pentafluorophenyl)methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
    42585
    Y1V    		 0 C6 H14 N2 O2 InChI=1S/C6H14N2O2/c1-4(3
    -7)2-5(8)6(9)10/h4-5H,2-3
    ,7-8H2,1H3,(H,9,10)/t4-,5
    +/m1/s1;
    SKMVYVWGMUZLIX-UHNVWZDZSA-N    		 C[C@H](C[C@@H](C(=O)O)N)CN; C[C@@H](CN)C
    [C@H](N)C(O)=O; C(O)(=O)C(CC(CN)C)N; CC(
    CC(C(=O)O)N)CN; C[CH](CN)C[CH](N)C(O)=O    		 (4R)-5-amino-L-leucine
    42586
    Y1W    		 2 C25 H27 F N2 O6 InChI=1S/C25H27FN2O6/c1-3
    0-17-3-4-20-18(9-17)25(19
    (26)12-28-20)21(29)10-24-
    33-13-16(14-34-24)27-11-1
    5-2-5-22-23(8-15)32-7-6-3
    1-22/h2-5,8-9,12,16,21,24
    ,27,29H,6-7,10-11,13-14H2
    ,1H3/t16-,21-,24-/m0/s1;
    OWUGLCKBNARAPP-SWDVRCMSSA-N    		 COc1ccc2c(c1)c(c(cn2)F)C(CC3OCC(CO3)NCc4
    ccc5c(c4)OCCO5)O; COc1ccc2ncc(F)c([C@@H]
    (O)C[C@@H]3OC[C@H](CO3)NCc4ccc5OCCOc5c4)
    c2c1; OC(CC1OCC(CO1)NCc1ccc2OCCOc2c1)c1c
    2cc(OC)ccc2ncc1F; COc1ccc2ncc(F)c([CH](O
    )C[CH]3OC[CH](CO3)NCc4ccc5OCCOc5c4)c2c1;
    COc1ccc2c(c1)c(c(cn2)F)[C@H](CC3OCC(CO3
    )NCc4ccc5c(c4)OCCO5)O    		 (1S)-2-[(2r,5S)-5-{[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethan-1-ol
    42587
    Y1X    		 4 C23 H27 Cl F N7 O4 InChI=1S/C23H27ClFN7O4/c1
    -3-36-23(35)32-17-8-12(10
    -28-2)4-6-14(17)19(18(32)
    11-29-22(26)27)31-21(34)2
    0(33)30-13-5-7-15(24)16(2
    5)9-13/h4-9,18-19,28H,3,1
    0-11H2,1-2H3,(H,30,33)(H,
    31,34)(H4,26,27,29)/t18-,
    19+/m1/s1;
    XKEOWEYHUQNCGZ-MOPGFXCFSA-N    		 CCOC(=O)N1c2cc(ccc2C(C1CNC(=N)N)NC(=O)C(
    =O)Nc3ccc(c(c3)F)Cl)CNC; [H]/N=C(/N)\NC[
    C@@H]1[C@H](c2ccc(cc2N1C(=O)OCC)CNC)NC(=
    O)C(=O)Nc3ccc(c(c3)F)Cl; CCOC(=O)N1[CH](
    CNC(N)=N)[CH](NC(=O)C(=O)Nc2ccc(Cl)c(F)c
    2)c3ccc(CNC)cc13; Clc1ccc(cc1F)NC(=O)C(=
    O)NC1c2ccc(cc2N(C1CNC(=N)N)C(=O)OCC)CNC;
    CCOC(=O)N1[C@H](CNC(N)=N)[C@@H](NC(=O)C
    (=O)Nc2ccc(Cl)c(F)c2)c3ccc(CNC)cc13    		 ethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
    42588
    Y1Y    		 0 C11 H15 N O5 S InChI=1S/C11H15NO5S/c1-6-
    2-3-9(18-6)11(16)17-5-8(1
    3)7(12)4-10(14)15/h2-3,7-
    8,13H,4-5,12H2,1H3,(H,14,
    15)/t7-,8+/m0/s1;
    KXRRUTLJMZJEOR-JGVFFNPUSA-N    		 Cc1ccc(s1)C(=O)OC[C@H]([C@H](CC(=O)O)N)O
    ; Cc1sc(cc1)C(=O)OC[C@@H](O)[C@@H](N)CC(
    O)=O; Cc1ccc(s1)C(=O)OCC(C(CC(=O)O)N)O;
    Cc1sc(cc1)C(=O)OC[CH](O)[CH](N)CC(O)=O;
    Cc1sc(cc1)C(=O)OCC(C(N)CC(O)=O)O    		 3-amino-2,3-dideoxy-5-O-(5-methylthiophene-2-carbonyl)-D-erythro-pentonic acid
    42589
    Y1Z
    CHEMBL3108801
    ZINC000098209626    		 2 C26 H23 Cl N6 O3 S InChI=1S/C26H23ClN6O3S/c1
    -17-28-29-26-20-7-3-2-6-1
    9(20)25(30-33(17)26)18-10
    -11-23(32-12-14-36-15-13-
    32)22(16-18)31-37(34,35)2
    4-9-5-4-8-21(24)27/h2-11,
    16,31H,12-15H2,1H3;
    WLUMGCPGWDQOSB-UHFFFAOYSA-N    		 Clc1ccccc1S(=O)(=O)Nc5cc(c4nn2c(nnc2C)c3
    ccccc34)ccc5N6CCOCC6; Cc1nnc2n1nc(c3c2cc
    cc3)c4ccc(c(c4)NS(=O)(=O)c5ccccc5Cl)N6CC
    OCC6; Cc1nnc2n1nc(c3ccc(N4CCOCC4)c(N[S](
    =O)(=O)c5ccccc5Cl)c3)c6ccccc26    		 2-chloro-N-[5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-2-(morpholin-4-yl)phenyl]benzenesulfonamide
    42590
    Y21
    CHEMBL4856594    		 4 C20 H22 F N3 O4 InChI=1S/C20H22FN3O4/c1-1
    0-9-28-17-15-11(6-13(19(2
    6)27)18(25)24(10)15)7-14(
    21)16(17)23-5-2-12(8-23)2
    0(22)3-4-20/h6-7,10,12H,2
    -5,8-9,22H2,1H3,(H,26,27)
    /t10-,12+/m0/s1;
    KUJKUYSIFHKKCZ-CMPLNLGQSA-N    		 C[CH]1COc2c(N3CC[CH](C3)C4(N)CC4)c(F)cc5
    C=C(C(O)=O)C(=O)N1c25; C[C@H]1COc2c3c(cc
    (c2N4CC[C@H](C4)C5(CC5)N)F)C=C(C(=O)N31)
    C(=O)O; CC1COc2c3c(cc(c2N4CCC(C4)C5(CC5)
    N)F)C=C(C(=O)N31)C(=O)O; c1(cc4c5c(c1N2C
    CC(C2)C3(CC3)N)OCC(N5C(C(C(=O)O)=C4)=O)C
    )F; C[C@H]1COc2c(N3CC[C@H](C3)C4(N)CC4)c
    (F)cc5C=C(C(O)=O)C(=O)N1c25    		 (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid
    42591
    Y22
    CHEMBL4576609
    ZINC000219656859    		 2 C18 H11 F6 N3 O2 InChI=1S/C18H11F6N3O2/c19
    -17(20,21)10-3-1-9(2-4-10
    )8-25-15-14(16(28)29)26-1
    2-6-5-11(18(22,23)24)7-13
    (12)27-15/h1-7H,8H2,(H,25
    ,27)(H,28,29);
    FEJSMMIZTOMLEL-UHFFFAOYSA-N    		 c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=
    O)O)C(F)(F)F; OC(=O)c1nc2ccc(cc2nc1NCc3c
    cc(cc3)C(F)(F)F)C(F)(F)F; FC(F)(F)c1ccc(
    cc1)CNc2nc3cc(ccc3nc2C(=O)O)C(F)(F)F    		 6-(trifluoromethyl)-3-{[4-(trifluoromethyl)benzyl]amino}quinoxaline-2-carboxylic acid
    42592
    Y24    		 1 C30 H47 N5 O5 InChI=1S/C30H47N5O5/c1-22
    (32-14-3-8-27(32)37)19-24
    (34-16-5-10-29(34)39)21-2
    5(35-17-6-11-30(35)40)20-
    23(33-15-4-9-28(33)38)12-
    18-31-13-2-7-26(31)36/h22
    -25H,2-21H2,1H3/t22-,23-,
    24+,25+/m1/s1;
    NCEAZVHIMHJKAN-NGSHPTGOSA-N    		 CC(CC(CC(CC(CCN1CCCC1=O)N2CCCC2=O)N3CCCC
    3=O)N4CCCC4=O)N5CCCC5=O; C[C@H](C[C@@H](
    C[C@H](C[C@@H](CCN1CCCC1=O)N2CCCC2=O)N3C
    CCC3=O)N4CCCC4=O)N5CCCC5=O; C[CH](C[CH](
    C[CH](C[CH](CCN1CCCC1=O)N2CCCC2=O)N3CCCC
    3=O)N4CCCC4=O)N5CCCC5=O; CC(N1CCCC1=O)CC
    (CC(CC(N2CCCC2=O)CCN3CCCC3=O)N4C(=O)CCC4
    )N5CCCC5=O    		 1,1',1'',1''',1''''-[(3R,5S,7S,9R)-decane-1,3,5,7,9-pentayl]penta(pyrrolidin-2-one)
    42593
    Y25    		 2 C5 H4 Cl N O InChI=1S/C5H4ClNO/c6-4-1-
    5(8)3-7-2-4/h1-3,8H;
    TUIDQYRZDZRHPQ-UHFFFAOYSA-N    		 c1c(cncc1Cl)O; Oc1cncc(Cl)c1 5-chloropyridin-3-ol
    42594
    Y26    		 4 C24 H29 Cl F N7 O4 InChI=1S/C24H29ClFN7O4/c1
    -3-8-37-24(36)33-18-9-13(
    11-29-2)4-6-15(18)20(19(3
    3)12-30-23(27)28)32-22(35
    )21(34)31-14-5-7-16(25)17
    (26)10-14/h4-7,9-10,19-20
    ,29H,3,8,11-12H2,1-2H3,(H
    ,31,34)(H,32,35)(H4,27,28
    ,30)/t19-,20+/m1/s1;
    YVEFINLMFLWNTD-UXHICEINSA-N    		 [H]/N=C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C(
    =O)OCCC)CNC)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl;
    CCCOC(=O)N1[CH](CNC(N)=N)[CH](NC(=O)C(=
    O)Nc2ccc(Cl)c(F)c2)c3ccc(CNC)cc13; Clc1c
    cc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2N(C1CNC(=
    N)N)C(=O)OCCC)CNC; CCCOC(=O)N1[C@H](CNC(
    N)=N)[C@@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)
    c3ccc(CNC)cc13; CCCOC(=O)N1c2cc(ccc2C(C1
    CNC(=N)N)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC    		 propyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
    42595
    Y27
    CHEMBL559147
    DB08756    		 6 C14 H21 N3 O InChI=1S/C14H21N3O/c1-10(
    15)11-2-4-12(5-3-11)14(18
    )17-13-6-8-16-9-7-13/h6-1
    2H,2-5,15H2,1H3,(H,16,17,
    18)/t10-,11-,12-/m1/s1;
    IYOZTVGMEWJPKR-IJLUTSLNSA-N    		 C[C@H](C1CCC(CC1)C(=O)Nc2ccncc2)N; C[CH]
    (N)[CH]1CC[CH](CC1)C(=O)Nc2ccncc2; CC(C1
    CCC(CC1)C(=O)Nc2ccncc2)N; O=C(Nc1ccncc1)
    C2CCC(C(N)C)CC2; C[C@@H](N)[C@H]1CC[C@@H
    ](CC1)C(=O)Nc2ccncc2    		 (R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE
    42596
    Y28
    CHEMBL591689
    ZINC000045337729    		 2 C18 H17 N O6 InChI=1S/C18H17NO6/c20-16
    (18(23)24)19-15(17(21)22)
    10-12-6-8-14(9-7-12)25-11
    -13-4-2-1-3-5-13/h1-9,15H
    ,10-11H2,(H,19,20)(H,21,2
    2)(H,23,24)/t15-/m1/s1;
    XBNMVIZFMMWMFD-OAHLLOKOSA-N    		 O=C(O)C(=O)NC(C(=O)O)Cc2ccc(OCc1ccccc1)c
    c2; c1ccc(cc1)COc2ccc(cc2)CC(C(=O)O)NC(=
    O)C(=O)O; OC(=O)[CH](Cc1ccc(OCc2ccccc2)c
    c1)NC(=O)C(O)=O; OC(=O)[C@@H](Cc1ccc(OCc
    2ccccc2)cc1)NC(=O)C(O)=O; c1ccc(cc1)COc2
    ccc(cc2)C[C@H](C(=O)O)NC(=O)C(=O)O    		 O-benzyl-N-(carboxycarbonyl)-D-tyrosine;
    (2R)-2-(carboxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
    42597
    Y2A    		 5 C6 H9 O10 P InChI=1S/C6H9O10P/c7-3(8)
    1-6(12,5(10)11)2-4(9)16-1
    7(13,14)15/h12H,1-2H2,(H,
    7,8)(H,10,11)(H2,13,14,15
    )/t6-/m0/s1;
    RAAPFOXFYNTKEB-LURJTMIESA-N    		 OC(=O)C[C@](O)(CC(=O)O[P](O)(O)=O)C(O)=O
    ; C(C(CC(=O)OP(O)(O)=O)(C(=O)O)O)C(O)=O;
    C(C(=O)O)C(CC(=O)OP(=O)(O)O)(C(=O)O)O;
    OC(=O)C[C](O)(CC(=O)O[P](O)(O)=O)C(O)=O;
    C(C(=O)O)[C@](CC(=O)OP(=O)(O)O)(C(=O)O)
    O    		 (2S)-2-hydroxy-2-[2-oxo-2-(phosphonooxy)ethyl]butanedioic acid
    42598
    Y2B
    CHEMBL2332793
    ZINC000095588474    		 2 C22 H29 F N4 O InChI=1S/C22H29FN4O/c1-14
    -7-18(27-22(24)8-14)10-16
    -12-25-13-21(16)28-6-5-26
    -20-11-19(20)15-3-2-4-17(
    23)9-15/h2-4,7-9,16,19-21
    ,25-26H,5-6,10-13H2,1H3,(
    H2,24,27)/t16-,19-,20+,21
    +/m1/s1;
    OPKCBCPSRYBLIJ-DBOLQNLKSA-N    		 Cc1cc(nc(c1)N)CC2CNCC2OCCNC3CC3c4cccc(c4
    )F; Cc1cc(N)nc(C[CH]2CNC[CH]2OCCN[CH]3C[
    CH]3c4cccc(F)c4)c1; Fc1cccc(c1)C4CC4NCCO
    C2C(CNC2)Cc3nc(N)cc(c3)C; Cc1cc(nc(c1)N)
    C[C@@H]2CNC[C@@H]2OCCN[C@H]3C[C@@H]3c4cc
    cc(c4)F; Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OC
    CN[C@H]3C[C@@H]3c4cccc(F)c4)c1    		 6-{[(3R,4R)-4-(2-{[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    42599
    Y2C    		 2 C5 H4 Cl2 N2 InChI=1S/C5H4Cl2N2/c6-3-1
    -9-2-4(7)5(3)8/h1-2H,(H2,
    8,9);
    ISIQAMHROGZHOV-UHFFFAOYSA-N    		 c1c(c(c(cn1)Cl)N)Cl; Clc1cncc(Cl)c1N; Nc
    1c(Cl)cncc1Cl    		 3,5-dichloropyridin-4-amine
    42600
    Y2D    		 2 C22 H20 F3 N5 O2 InChI=1S/C22H20F3N5O2/c1-
    2-21(31)29-12-19(30-11-18
    (27-28-30)16-4-3-9-26-10-
    16)20(13-29)32-14-15-5-7-
    17(8-6-15)22(23,24)25/h2-
    11,19-20H,1,12-14H2/t19-,
    20-/m1/s1;
    AZGCPBIUNCLWPF-WOJBJXKFSA-N    		 C=CC(=O)N1CC(C(C1)OCc2ccc(cc2)C(F)(F)F)n
    3cc(nn3)c4cccnc4; C=CC(=O)N1C[C@H]([C@@H
    ](C1)OCc2ccc(cc2)C(F)(F)F)n3cc(nn3)c4ccc
    nc4; FC(F)(F)c1ccc(CO[C@@H]2CN(C[C@H]2n3
    cc(nn3)c4cccnc4)C(=O)C=C)cc1; c1cc(C(F)(
    F)F)ccc1COC2C(CN(C2)C(\C=C)=O)n3cc(nn3)c
    4cccnc4; FC(F)(F)c1ccc(CO[CH]2CN(C[CH]2n
    3cc(nn3)c4cccnc4)C(=O)C=C)cc1    		 1-[(3R,4R)-3-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]-4-{[4-(trifluoromethyl)phenyl]methoxy}pyrrolidin-1-yl]prop-2-en-1-one;
    1-[(3~{R},4~{R})-3-(4-pyridin-3-yl-1,2,3-triazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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