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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
    21801
    GZV    		 1 C11 H8 F2 O4 InChI=1S/C11H8F2O4/c1-5-2
    -3-6(12)9(10(5)13)7(14)4-
    8(15)11(16)17/h2-4,15H,1H
    3,(H,16,17)/b8-4-;
    KQRLRRKIOCIEAP-YWEYNIOJSA-N    		 Cc1ccc(c(c1F)C(=O)C=C(C(=O)O)O)F; Cc1ccc
    (F)c(c1F)C(=O)C=C(O)C(O)=O; C(/C(c1c(ccc
    (C)c1F)F)=O)=C(\C(O)=O)O; Cc1ccc(F)c(c1F
    )C(=O)/C=C(O)/C(O)=O    		 (2Z)-4-(2,6-difluoro-3-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid
    21802
    GZW    		 1 C25 H24 Cl2 N6 O2 InChI=1S/C25H24Cl2N6O2/c1
    -32-13-17(10-30-32)31-24(
    34)20-14-33(12-15-2-3-21(
    26)22(27)8-15)25(35)19-11
    -29-23(9-18(19)20)16-4-6-
    28-7-5-16/h2-3,8-11,13-14
    ,16,28H,4-7,12H2,1H3,(H,3
    1,34);
    NMTYIOOSUPNCFS-UHFFFAOYSA-N    		 Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2cc(nc3)C4
    CCNCC4)Cc5ccc(c(c5)Cl)Cl; Cn1cc(NC(=O)C2
    =CN(Cc3ccc(Cl)c(Cl)c3)C(=O)c4cnc(cc24)C5
    CCNCC5)cn1    		 2-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-6-piperidin-4-yl-2,7-naphthyridine-4-carboxamide
    21803
    GZX
    CHEMBL1201752
    DB04845
    ZINC000003993846    		 1 C27 H42 N2 O5 S InChI=1S/C27H42N2O5S/c1-1
    5-9-8-10-27(7)22(34-27)12
    -20(16(2)11-19-14-35-18(4
    )28-19)29-23(31)13-21(30)
    26(5,6)25(33)17(3)24(15)3
    2/h11,14-15,17,20-22,24,3
    0,32H,8-10,12-13H2,1-7H3,
    (H,29,31)/b16-11+/t15-,17
    +,20-,21-,22-,24-,27+/m0/
    s1;
    FABUFPQFXZVHFB-PVYNADRNSA-N    		 Cc1nc(cs1)/C=C(\C)/[C@@H]2C[C@H]3[C@](O3
    )(CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](CC
    (=O)N2)O)(C)C)C)O)C)C; Cc1nc(cs1)C=C(C)C
    2CC3C(O3)(CCCC(C(C(C(=O)C(C(CC(=O)N2)O)(
    C)C)C)O)C)C; C[CH]1CCC[C]2(C)O[CH]2C[CH]
    (NC(=O)C[CH](O)C(C)(C)C(=O)[CH](C)[CH]1O
    )C(C)=Cc3csc(C)n3; C[C@H]1CCC[C@@]2(C)O[
    C@H]2C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[
    C@H](C)[C@H]1O)C(/C)=C/c3csc(C)n3    		 (1~{S},3~{S},7~{S},10~{R},11~{S},12~{S},16~{R})-8,8,10,12,16-pentamethyl-3-[(~{E})-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(oxidanyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione;
    Ixabepilone
    21804
    GZY
    ZINC000042009790    		 1 C13 H17 N O2 InChI=1S/C13H17NO2/c1-10(
    15)14-8-4-7-13(14)11-5-3-
    6-12(9-11)16-2/h3,5-6,9,1
    3H,4,7-8H2,1-2H3/t13-/m0/
    s1;
    BTTYWNVACUVDJT-ZDUSSCGKSA-N    		 CC(=O)N1CCCC1c2cccc(c2)OC; COc1cccc(c1)[
    C@@H]2CCCN2C(C)=O; C1C(N(C(=O)C)CC1)c2cc
    cc(c2)OC; CC(=O)N1CCC[C@H]1c2cccc(c2)OC;
    COc1cccc(c1)[CH]2CCCN2C(C)=O    		 1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one
    21805
    GZZ
    CHEMBL102276
    ZINC000004098976    		 3 C18 H41 N7 InChI=1S/C18H41N7/c19-17(
    20)24-15-11-7-3-1-5-9-13-
    23-14-10-6-2-4-8-12-16-25
    -18(21)22/h23H,1-16H2,(H4
    ,19,20,24)(H4,21,22,25);
    RONFGUROBZGJKP-UHFFFAOYSA-N    		 [H]/N=C(/N)\NCCCCCCCCNCCCCCCCCN/C(=N/[H]
    )/N; NC(=N)NCCCCCCCCNCCCCCCCCNC(N)=N; [N
    @H]=C(N)NCCCCCCCCNCCCCCCCCNC(=[N@H])N; [
    H]N=C(N)NCCCCCCCCNCCCCCCCCNC(=N[H])N    		 N-{8-[(8-{[(E)-AMINO(IMINO)METHYL]AMINO}OCTYL)AMINO]OCTYL}GUANIDINE;
    GUAZATINE
    21806
    H    		 0 H ;
    		 [H+] ETNAM H HYDROGEN ATOM
    21807
    H00
    CHEMBL1076479
    ZINC000005112980    		 0 C4 H8 O2 S InChI=1S/C4H8O2S/c5-4(6)2
    -1-3-7/h7H,1-3H2,(H,5,6);
    DTRIDVOOPAQEEL-UHFFFAOYSA-N    		 C(CC(=O)O)CS; OC(=O)CCCS; C(C(=O)O)CCS 4-sulfanylbutanoic acid
    21808
    H01    		 2 C30 H32 N4 O10 S2 InChI=1S/C30H32N4O10S2/c1
    -13-17(5-7-27(35)36)23-12
    -24-18(6-8-28(37)38)14(2)
    20(32-24)10-25-30(46(42,4
    3)44)16(4)22(34-25)11-26-
    29(45(39,40)41)15(3)21(33
    -26)9-19(13)31-23/h9-12,3
    1-34H,5-8H2,1-4H3,(H,35,3
    6)(H,37,38)(H,39,40,41)(H
    ,42,43,44)/b19-9-,20-10-,
    21-9-,22-11-,23-12-,24-12
    -,25-10-,26-11-;
    VFNOXNYLBHFZNR-IZAUZZAISA-N    		 Cc1c2[nH]c(c1CCC(=O)O)C=C3C(=C(C(=Cc4c(c
    (c([nH]4)C=C5C(=C(C(=C2)N5)S(=O)(=O)O)C)
    S(=O)(=O)O)C)N3)C)CCC(=O)O; CC1=C(CCC(O)
    =O)C2=Cc3[nH]c(C=C4NC(=Cc5[nH]c(C=C1N2)c
    (C)c5[S](O)(=O)=O)C(=C4[S](O)(=O)=O)C)c(
    C)c3CCC(O)=O; O=S(=O)(O)C5=C(C=2NC5=Cc1c
    (c(c(n1)C=C4NC(=Cc3c(c(c(C=2)n3)S(=O)(=O
    )O)C)C(=C4CCC(=O)O)C)CCC(=O)O)C)C; Cc1c\
    2[nH]c(c1CCC(=O)O)\C=C/3\C(=C(/C(=C/c4c(
    c(c([nH]4)C=C5C(=C(/C(=C2)/N5)S(=O)(=O)O
    )C)S(=O)(=O)O)C)/N3)C)CCC(=O)O; CC/1=C(C
    CC(O)=O)\C2=C\c3[nH]c(\C=C4/N\C(=C/c5[nH
    ]c(\C=C/1N2)c(C)c5[S](O)(=O)=O)C(=C4[S](
    O)(=O)=O)C)c(C)c3CCC(O)=O    		 PROTOPORPHYRIN IX 2,4-DISULFONIC ACID;
    3,3'-(3,7,12,17-TETRAMETHYL-8,13-DISULFO-22,24-DIHYDROPORPHYRIN-2,18-DIYL)DIPROPANOIC ACID
    21809
    H02    		 1 C35 H42 N4 O4 InChI=1S/C35H42N4O4/c1-8-
    22-18(3)26-14-27-19(4)24(
    10-12-34(40)41)29(36-27)1
    5-30-25(11-13-35(42)43)20
    (5)28(38-30)16-33-23(9-2)
    21(6)32(39(33)7)17-31(22)
    37-26/h14-17,36-38H,8-13H
    2,1-7H3,(H,40,41)(H,42,43
    )/b26-14-,27-14-,28-16-,2
    9-15-,30-15-,31-17-,32-17
    -,33-16-;
    VIEXPEPYGOTUBM-UQOLDQHFSA-N    		 CCc1c(c2[nH]c1C=C3C(=C(C(=Cc4c(c(c([nH]4
    )C=C5C(=C(C(=C2)N5)C)CCC(=O)O)CCC(=O)O)C
    )N3C)CC)C)C; CCc1c(c\2[nH]c1C=C3C(=C(C(=
    Cc4c(c(c([nH]4)C=C5C(=C(/C(=C2)/N5)C)CCC
    (=O)O)CCC(=O)O)C)N3C)CC)C)C; CCc1c(C)c2[
    nH]c1C=C3N(C)C(=Cc4[nH]c(C=C5NC(=C2)C(=C
    5CCC(O)=O)C)c(CCC(O)=O)c4C)C(=C3C)CC; CC
    c1c(C)c\2[nH]c1\C=C3/N(C)/C(=C\c4[nH]c(\
    C=C5/N\C(=C\2)C(=C5CCC(O)=O)C)c(CCC(O)=O
    )c4C)C(=C3C)CC; O=C(O)CCC5=C(C=2NC5=Cc1c
    (c(c(n1)C=C4C(=C(C(=Cc3nc(C=2)c(c3CC)C)N
    4C)C)CC)C)CCC(=O)O)C    		 N-METHYL PROTOPORPHYRIN IX 2,4-DISULFONIC ACID;
    3,3'-(7,12-DIETHYL-3,8,13,17,22-PENTAMETHYL-22,24-DIHYDROPORPHYRIN-2,18-DIYL)DIPROPANOIC ACID
    21810
    H03    		 1 C20 H30 N6 O5 S InChI=1S/C20H30N6O5S/c1-4
    -15-18(19(21)24-20(22)23-
    15)31-13-7-12-30-16-9-6-5
    -8-14(16)10-11-17(27)25-3
    2(28,29)26(2)3/h5-6,8-9H,
    4,7,10-13H2,1-3H3,(H,25,2
    7)(H4,21,22,23,24);
    BPOQBXWDCPLQOH-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(=O)N[S]
    (=O)(=O)N(C)C; CCc1nc(N)nc(N)c1OCCCOc1cc
    ccc1CCC(=O)NS(=O)(=O)N(C)C; CCc1c(c(nc(n
    1)N)N)OCCCOc2ccccc2CCC(=O)NS(=O)(=O)N(C)
    C    		 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-N-(dimethylsulfamoyl)propanamide
    21811
    H04
    CHEMBL273923
    ZINC000000120262    		 5 C12 H18 N2 O InChI=1S/C12H18N2O/c1-2-1
    5-12-6-4-3-5-11(12)14-9-7
    -13-8-10-14/h3-6,13H,2,7-
    10H2,1H3;
    FBQIUSDQWOLCNY-UHFFFAOYSA-N    		 N1(CCNCC1)c2ccccc2OCC; CCOc1ccccc1N2CCNC
    C2    		 1-(2-ethoxyphenyl)piperazine
    21812
    H05
    CHEMBL1603585
    ZINC000000469823    		 1 C12 H13 N5 InChI=1S/C12H13N5/c1-2-5-
    10-14-9-7-4-3-6-8(9)11-15
    -12(13)16-17(10)11/h3-4,6
    -7H,2,5H2,1H3,(H2,13,16);
    WFRPCMTYTZUBRF-UHFFFAOYSA-N    		 CCCc1nc2ccccc2c3n1nc(n3)N; CCCc1nc2ccccc
    2c3nc(N)nn13; n1c(n3nc(nc3c2c1cccc2)N)CC
    C    		 5-propyl[1,2,4]triazolo[1,5-c]quinazolin-2-amine
    21813
    H06
    ZINC000058631813    		 5 C14 H13 N5 O InChI=1S/C14H13N5O/c15-13
    (16)11-5-3-10(4-6-11)8-18
    -19-14(20)12-2-1-7-17-9-1
    2/h1-9H,(H3,15,16)(H,19,2
    0)/b18-8+;
    DDBLYJHCQJAIJN-QGMBQPNBSA-N    		 c1cc(cnc1)C(=O)NN=Cc2ccc(cc2)C(=N)N; [H]
    /N=C(/c1ccc(cc1)/C=N/NC(=O)c2cccnc2)\N;
    NC(=N)c1ccc(cc1)C=NNC(=O)c2cccnc2; NC(=N
    )c1ccc(cc1)/C=N/NC(=O)c2cccnc2; O=C(N\N=
    C\c1ccc(C(=[N@H])N)cc1)c2cccnc2    		 (E)-4-((2-nicotinoylhydrazono)methyl)benzimidamide
    21814
    H07
    CHEMBL397985
    ZINC000013816333    		 1 C17 H17 Cl N5 O6 P S InChI=1S/C17H17ClN5O6PS/c
    1-26-13-12-10(6-27-30(24,
    25)29-12)28-16(13)23-15-1
    1(14(19)20-7-21-15)22-17(
    23)31-9-4-2-8(18)3-5-9/h2
    -5,7,10,12-13,16H,6H2,1H3
    ,(H,24,25)(H2,19,20,21)/t
    10-,12-,13-,16-/m1/s1;
    BCGHHRAUZWOTNH-XNIJJKJLSA-N    		 Clc5ccc(Sc2nc1c(ncnc1n2C4OC3COP(=O)(OC3C
    4OC)O)N)cc5; CO[CH]1[CH]2O[P](O)(=O)OC[C
    H]2O[CH]1n3c(Sc4ccc(Cl)cc4)nc5c(N)ncnc35
    ; COC1C2C(COP(=O)(O2)O)OC1n3c4c(c(ncn4)N
    )nc3Sc5ccc(cc5)Cl; CO[C@@H]1[C@H]2[C@@H]
    (COP(=O)(O2)O)O[C@H]1n3c4c(c(ncn4)N)nc3S
    c5ccc(cc5)Cl; CO[C@@H]1[C@@H]2O[P](O)(=O
    )OC[C@H]2O[C@H]1n3c(Sc4ccc(Cl)cc4)nc5c(N
    )ncnc35    		 (2S,4aR,6R,7R,7aR)-6-{6-amino-8-[(4-chlorophenyl)sulfanyl]-9H-purin-9-yl}-7-methoxytetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ol 2-oxide
    21815
    H08
    CHEMBL4544795    		 1 C21 H17 Cl N4 O2 InChI=1S/C21H17ClN4O2/c1-
    25-12-16(10-23-25)24-20(2
    7)19-13-26(11-14-6-8-15(2
    2)9-7-14)21(28)18-5-3-2-4
    -17(18)19/h2-10,12-13H,11
    H2,1H3,(H,24,27);
    VTJCHYFOBHSRGI-UHFFFAOYSA-N    		 Cn1cc(NC(=O)C2=CN(Cc3ccc(Cl)cc3)C(=O)c4c
    cccc24)cn1; Cn1cc(cn1)NC(=O)C2=CN(C(=O)c
    3c2cccc3)Cc4ccc(cc4)Cl    		 2-[(4-chlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide
    21816
    H09    		 2 C27 H33 F4 N3 O2 InChI=1S/C27H33F4N3O2/c1-
    17-14-20-19-6-3-4-7-22(19
    )33-25(20)26(34(17)15-27(
    30,31)16-35)24-18(2)23(9-
    8-21(24)29)36-13-12-32-11
    -5-10-28/h3-4,6-9,17,26,3
    2-33,35H,5,10-16H2,1-2H3/
    t17-,26-/m1/s1;
    AJSOGGXGYQZCBL-WGDIFIGCSA-N    		 C[CH]1Cc2c([nH]c3ccccc23)[CH](N1CC(F)(F)
    CO)c4c(C)c(OCCNCCCF)ccc4F; Cc1c(ccc(c1C2
    c3c(c4ccccc4[nH]3)CC(N2CC(CO)(F)F)C)F)OC
    CNCCCF; C[C@@H]1Cc2c([nH]c3ccccc23)[C@H]
    (N1CC(F)(F)CO)c4c(C)c(OCCNCCCF)ccc4F; Cc
    1c(ccc(c1[C@@H]2c3c(c4ccccc4[nH]3)C[C@H]
    (N2CC(CO)(F)F)C)F)OCCNCCCF    		 2,2-bis(fluoranyl)-3-[(1~{R},3~{R})-1-[6-fluoranyl-3-[2-(3-fluoranylpropylamino)ethoxy]-2-methyl-phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
    21817
    H0A    		 1 C15 H19 N O2 InChI=1S/C15H19NO2/c1-12(
    17)16-11-5-3-4-6-15(16)13
    -7-9-14(18-2)10-8-13/h3-4
    ,7-10,15H,5-6,11H2,1-2H3/
    t15-/m0/s1;
    GDQRKUSTNBZDEQ-HNNXBMFYSA-N    		 CC(=O)N1CCC=CC[C@H]1c2ccc(cc2)OC; CC(=O)
    N1CCC=CCC1c2ccc(cc2)OC; COc1ccc(cc1)[CH]
    2CC=CCCN2C(C)=O; COc1ccc(cc1)[C@@H]2CC=C
    CCN2C(C)=O; c1(ccc(cc1)OC)C2N(CCC=CC2)C(
    =O)C    		 1-[(2S)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-1-yl]ethan-1-one
    21818
    H0B
    CHEMBL4448440    		 1 C20 H15 Cl2 N5 O2 InChI=1S/C20H15Cl2N5O2/c1
    -26-10-13(8-24-26)25-19(2
    8)15-11-27(9-12-4-5-16(21
    )17(22)7-12)20(29)14-3-2-
    6-23-18(14)15/h2-8,10-11H
    ,9H2,1H3,(H,25,28);
    SVPAXEMWEZLCLS-UHFFFAOYSA-N    		 Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2nccc3)Cc4
    ccc(c(c4)Cl)Cl; Cn1cc(NC(=O)C2=CN(Cc3ccc
    (Cl)c(Cl)c3)C(=O)c4cccnc24)cn1    		 6-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-5-oxidanylidene-1,6-naphthyridine-8-carboxamide
    21819
    H0C    		 3 C44 H52 O13 InChI=1S/C44H52O13/c1-22-
    36(49)38(57-39(51)34-27-9
    -5-3-7-23(27)15-24-8-4-6-
    10-28(24)34)37(50)40(55-2
    2)56-26-17-32(47)43(21-45
    )35-30(11-13-42(43,52)18-
    26)44(53)14-12-29(25-16-3
    3(48)54-20-25)41(44,2)19-
    31(35)46/h3-10,15-16,22,2
    6,29-32,35-38,40,45-47,49
    -50,52-53H,11-14,17-21H2,
    1-2H3/t22-,26-,29+,30+,31
    +,32+,35+,36-,37+,38+,40-
    ,41+,42-,43+,44-/m0/s1;
    CSNRMZGUGASWCS-XLAOFTCCSA-N    		 C[CH]1O[CH](O[CH]2C[CH](O)[C]3(CO)[CH]4[
    CH](O)C[C]5(C)[CH](CC[C]5(O)[CH]4CC[C]3(
    O)C2)C6=CC(=O)OC6)[CH](O)[CH](OC(=O)c7c8
    ccccc8cc9ccccc79)[CH]1O; C[C@H]1[C@@H]([
    C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]
    3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C
    @@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)
    O)O)OC(=O)c7c8ccccc8cc9c7cccc9)O; CC1C(C
    (C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5
    (CC4O)C)C6=CC(=O)OC6)O)CO)O)O)OC(=O)c7c8
    ccccc8cc9c7cccc9)O; C[C@@H]1O[C@@H](O[C@
    H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@
    ]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2
    )C6=CC(=O)OC6)[C@H](O)[C@H](OC(=O)c7c8cc
    ccc8cc9ccccc79)[C@H]1O    		 [(2~{R},3~{R},4~{R},5~{S},6~{S})-2-[[(1~{R},3~{S},5~{S},8~{R},9~{S},10~{R},11~{R},13~{R},14~{S},17~{R})-10-(hydroxymethyl)-13-methyl-1,5,11,14-tetrakis(oxidanyl)-17-(5-oxidanylidene-2~{H}-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,5-bis(oxidanyl)oxan-4-yl] anthracene-9-carboxylate
    21820
    H0D
    ZINC000000406752    		 3 C11 H15 Cl N2 O2 InChI=1S/C11H15ClN2O2/c1-
    2-9(7-15)13-11(16)14-10-5
    -3-8(12)4-6-10/h3-6,9,15H
    ,2,7H2,1H3,(H2,13,14,16)/
    t9-/m1/s1;
    WLAQZHZJODLWGO-SECBINFHSA-N    		 CC[C@H](CO)NC(=O)Nc1ccc(Cl)cc1; N(C(CO)C
    C)C(=O)Nc1ccc(cc1)Cl; CCC(CO)NC(=O)Nc1cc
    c(cc1)Cl; CC[C@H](CO)NC(=O)Nc1ccc(cc1)Cl
    ; CC[CH](CO)NC(=O)Nc1ccc(Cl)cc1    		 N-(4-chlorophenyl)-N'-[(2R)-1-hydroxybutan-2-yl]urea
    21821
    H0E
    ZINC000058631815    		 2 C24 H29 N3 O4 S InChI=1S/C24H29N3O4S/c1-2
    4(2)15-25-23-22(28)20-13-
    19(10-11-21(20)26(23)16-2
    4)32(29,30)27-12-6-7-17(2
    7)14-31-18-8-4-3-5-9-18/h
    3-5,8-11,13,17,22,28H,6-7
    ,12,14-16H2,1-2H3/t17-,22
    -/m0/s1;
    RPXBZVLBDLIKLZ-JTSKRJEESA-N    		 CC1(CN=C2[C@H](c3cc(ccc3N2C1)S(=O)(=O)[N
    @@]4CCC[C@H]4COc5ccccc5)O)C; CC1(C)CN=C2
    [C@@H](O)c3cc(ccc3N2C1)[S](=O)(=O)N4CCC[
    C@H]4COc5ccccc5; CC1(C)CN=C2[CH](O)c3cc(
    ccc3N2C1)[S](=O)(=O)N4CCC[CH]4COc5ccccc5
    ; CC1(CN=C2C(c3cc(ccc3N2C1)S(=O)(=O)N4CC
    CC4COc5ccccc5)O)C; O=S(=O)(c3ccc2N1C(=NC
    C(C)(C)C1)C(O)c2c3)N5C(COc4ccccc4)CCC5    		 (10S)-3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2,3,4,10-tetrahydropyrimido[1,2-a]indol-10-ol
    21822
    H0F    		 0 C13 H25 N3 O2 InChI=1S/C13H25N3O2/c1-4-
    9(2)12(15-3)13(18)16-7-5-
    6-10(16)8-11(14)17/h9-10,
    12,15H,4-8H2,1-3H3,(H2,14
    ,17)/t9-,10-,12-/m0/s1;
    KQPMIECFIMHSIA-NHCYSSNCSA-N    		 CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1CC(=O)N
    )NC; CCC(C)C(C(=O)N1CCCC1CC(=O)N)NC; CC[
    CH](C)[CH](NC)C(=O)N1CCC[CH]1CC(N)=O; CC
    [C@H](C)[C@H](NC)C(=O)N1CCC[C@H]1CC(N)=O    		 2-[(2~{S})-1-[(2~{S},3~{S})-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]ethanamide
    21823
    H0G
    CHEMBL1535102
    ZINC000006726563    		 1 C12 H12 N2 O2 InChI=1S/C12H12N2O2/c1-9-
    3-2-4-10(7-9)8-12(15)13-1
    1-5-6-16-14-11/h2-7H,8H2,
    1H3,(H,13,14,15);
    AFEIJLUSZUKBHP-UHFFFAOYSA-N    		 N(C(Cc1cccc(C)c1)=O)c2ccon2; Cc1cccc(CC(
    =O)Nc2ccon2)c1; Cc1cccc(c1)CC(=O)Nc2ccon
    2    		 2-(3-methylphenyl)-N-(1,2-oxazol-3-yl)acetamide
    21824
    H0H
    CHEMBL4469510
    ZINC000071284939    		 1 C21 H18 N4 O2 InChI=1S/C21H18N4O2/c1-24
    -13-16(11-22-24)23-20(26)
    19-14-25(12-15-7-3-2-4-8-
    15)21(27)18-10-6-5-9-17(1
    8)19/h2-11,13-14H,12H2,1H
    3,(H,23,26);
    VTTHLQZKGGQAGE-UHFFFAOYSA-N    		 Cn1cc(NC(=O)C2=CN(Cc3ccccc3)C(=O)c4ccccc
    24)cn1; Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2c
    ccc3)Cc4ccccc4    		 ~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-2-(phenylmethyl)isoquinoline-4-carboxamide
    21825
    H0I    		 1 C20 H28 N4 O4 InChI=1S/C20H28N4O4/c1-2-
    16-18(19(21)24-20(22)23-1
    6)28-12-4-3-11-27-15-9-5-
    7-14(13-15)8-6-10-17(25)2
    6/h5,7,9,13H,2-4,6,8,10-1
    2H2,1H3,(H,25,26)(H4,21,2
    2,23,24);
    KNOJEXXGRAUIJA-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1OCCCCOc1cc(CCCC(=O)O)ccc
    1; CCc1nc(N)nc(N)c1OCCCCOc2cccc(CCCC(O)=
    O)c2; CCc1c(c(nc(n1)N)N)OCCCCOc2cccc(c2)
    CCCC(=O)O    		 4-(3-{4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]butoxy}phenyl)butanoic acid
    21826
    H0J
    ZINC000000158469    		 2 C10 H8 N2 S2 InChI=1S/C10H8N2S2/c11-10
    (13)9-5-4-8(14-9)7-3-1-2-
    6-12-7/h1-6H,(H2,11,13);
    VOYHCOULKKDLRP-UHFFFAOYSA-N    		 c1ccnc(c1)c2ccc(s2)C(=S)N; n2c(c1sc(cc1)
    C(=S)N)cccc2; NC(=S)c1sc(cc1)c2ccccn2    		 5-(pyridin-2-yl)thiophene-2-carbothioamide
    21827
    H0K
    CHEMBL232804
    ZINC000028822276    		 1 C23 H18 N2 O2 InChI=1S/C23H18N2O2/c26-1
    3-14-1-2-18-12-21-22(24-2
    5-23(21)20(18)11-14)17-5-
    3-15(4-6-17)16-7-9-19(27)
    10-8-16/h1-11,26-27H,12-1
    3H2,(H,24,25);
    BERKODPQGRAHDD-UHFFFAOYSA-N    		 Oc1ccc(cc1)c2ccc(cc2)c3c5c(nn3)c4cc(ccc4
    C5)CO; c1cc(ccc1c2ccc(cc2)O)c3c4c(n[nH]3
    )-c5cc(ccc5C4)CO; OCc1ccc2Cc3c([nH]nc3c2
    c1)c4ccc(cc4)c5ccc(O)cc5    		 4'-[7-(hydroxymethyl)-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]biphenyl-4-ol
    21828
    H0L    		 2 C24 H27 F2 N O3 InChI=1S/C24H27F2NO3/c1-2
    9-21-12-17-11-18(23(28)20
    (17)13-22(21)30-2)14-24(2
    6)7-9-27(10-8-24)15-16-3-
    5-19(25)6-4-16/h3-6,12-13
    ,18H,7-11,14-15H2,1-2H3/t
    18-/m1/s1;
    AEHZLLUTPCJFHO-GOSISDBHSA-N    		 COc1cc2c(cc1OC)C(=O)[C@H](C2)CC3(CCN(CC3
    )Cc4ccc(cc4)F)F; COc1cc2C[CH](CC3(F)CCN(
    CC3)Cc4ccc(F)cc4)C(=O)c2cc1OC; COc1cc2c(
    cc1OC)C(=O)C(C2)CC3(CCN(CC3)Cc4ccc(cc4)F
    )F; COc1cc2C[C@H](CC3(F)CCN(CC3)Cc4ccc(F
    )cc4)C(=O)c2cc1OC    		 (2R)-2-[[4-fluoranyl-1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
    21829
    H0M    		 1 C13 H12 N2 O2 InChI=1S/C13H12N2O2/c16-1
    1-5-3-4-10(8-11)9-13(17)1
    5-12-6-1-2-7-14-12/h1-8,1
    6H,9H2,(H,14,15,17);
    XKXNXBRQAPWSNN-UHFFFAOYSA-N    		 Oc1cccc(CC(=O)Nc2ccccn2)c1; N(C(Cc1cc(cc
    c1)O)=O)c2ccccn2; c1ccnc(c1)NC(=O)Cc2ccc
    c(c2)O    		 2-(3-hydroxyphenyl)-N-(pyridin-2-yl)acetamide
    21830
    H0N
    CHEMBL4452711    		 1 C24 H22 Cl2 N6 O2 InChI=1S/C24H22Cl2N6O2/c2
    5-20-2-1-15(11-21(20)26)1
    3-31-14-19(23(33)30-16-3-
    7-27-8-4-16)22-18(24(31)3
    4)12-29-32(22)17-5-9-28-1
    0-6-17/h1-4,7-8,11-12,14,
    17,28H,5-6,9-10,13H2,(H,2
    7,30,33);
    BMOUOZDRMBLNSI-UHFFFAOYSA-N    		 c1cc(c(cc1CN2C=C(c3c(cnn3C4CCNCC4)C2=O)C
    (=O)Nc5ccncc5)Cl)Cl; Clc1ccc(CN2C=C(C(=O
    )Nc3ccncc3)c4n(ncc4C2=O)C5CCNCC5)cc1Cl    		 5-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-1-piperidin-4-yl-~{N}-pyridin-4-yl-pyrazolo[4,3-c]pyridine-7-carboxamide
    21831
    H0O    		 2 C22 H23 N5 O InChI=1S/C22H23N5O/c1-5-2
    0(28)24-16-7-9-17(10-8-16
    )27-15(4)22(14(3)26-27)21
    -13(2)6-11-19-18(21)12-23
    -25-19/h6-12H,5H2,1-4H3,(
    H,23,25)(H,24,28);
    QQALNIZCKVOIBC-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(cc1)n2nc(C)c(c2C)c3c(C)ccc
    4n[nH]cc34; CCC(=O)Nc1ccc(cc1)n2c(c(c(n2
    )C)c3c(ccc4c3c[nH]n4)C)C    		 ~{N}-[4-[3,5-dimethyl-4-(5-methyl-2~{H}-indazol-4-yl)pyrazol-1-yl]phenyl]propanamide
    21832
    H0P    		 1 C13 H12 N2 O2 InChI=1S/C13H12N2O2/c16-1
    2-5-1-3-10(7-12)8-13(17)1
    5-11-4-2-6-14-9-11/h1-7,9
    ,16H,8H2,(H,15,17);
    SVYJPXVRJILISE-UHFFFAOYSA-N    		 Oc1cccc(CC(=O)Nc2cccnc2)c1; N(C(Cc1cc(cc
    c1)O)=O)c2cccnc2; c1cc(cc(c1)O)CC(=O)Nc2
    cccnc2    		 2-(3-hydroxyphenyl)-N-(pyridin-3-yl)acetamide
    21833
    H0Q
    CHEMBL4543704    		 1 C21 H17 Cl N4 O2 InChI=1S/C21H17ClN4O2/c1-
    25-12-16(10-23-25)24-20(2
    7)19-13-26(11-14-5-4-6-15
    (22)9-14)21(28)18-8-3-2-7
    -17(18)19/h2-10,12-13H,11
    H2,1H3,(H,24,27);
    XBJCGFCUIMJMDK-UHFFFAOYSA-N    		 Cn1cc(NC(=O)C2=CN(Cc3cccc(Cl)c3)C(=O)c4c
    cccc24)cn1; Cn1cc(cn1)NC(=O)C2=CN(C(=O)c
    3c2cccc3)Cc4cccc(c4)Cl    		 2-[(3-chlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide
    21834
    H0R    		 2 C24 H27 F2 N O3 InChI=1S/C24H27F2NO3/c1-2
    9-21-12-17-11-18(23(28)19
    (17)13-22(21)30-2)14-24(2
    6)7-9-27(10-8-24)15-16-5-
    3-4-6-20(16)25/h3-6,12-13
    ,18H,7-11,14-15H2,1-2H3/t
    18-/m0/s1;
    DCZOKUPYRTZAFN-SFHVURJKSA-N    		 COc1cc2C[CH](CC3(F)CCN(CC3)Cc4ccccc4F)C(
    =O)c2cc1OC; COc1cc2c(cc1OC)C(=O)C(C2)CC3
    (CCN(CC3)Cc4ccccc4F)F; COc1cc2c(cc1OC)C(
    =O)[C@@H](C2)CC3(CCN(CC3)Cc4ccccc4F)F; C
    Oc1cc2C[C@@H](CC3(F)CCN(CC3)Cc4ccccc4F)C
    (=O)c2cc1OC    		 (2S)-2-[[4-fluoranyl-1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
    21835
    H0S
    ZINC000001248426    		 3 C12 H11 N5 InChI=1S/C12H11N5/c1-8-2-
    4-9(5-3-8)16-11-10-6-15-1
    7-12(10)14-7-13-11/h2-7H,
    1H3,(H2,13,14,15,16,17);
    TZIUGCYEFCFJRQ-UHFFFAOYSA-N    		 Cc1ccc(Nc2ncnc3[nH]ncc23)cc1; Cc1ccc(cc1
    )Nc2c3cn[nH]c3ncn2; N(c1ncnc2nncc12)c3cc
    c(cc3)C    		 N-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    21836
    H0T    		 1 C28 H28 N6 O3 S InChI=1S/C28H28N6O3S/c1-3
    2-12-14-34(15-13-32)38(36
    ,37)25-9-5-4-8-22(25)19-1
    0-11-24-23(16-19)26(31-28
    (29)30-24)27(35)33-17-20-
    6-2-3-7-21(20)18-33/h2-11
    ,16H,12-15,17-18H2,1H3,(H
    2,29,30,31);
    XSLSHMZZJCYUEM-UHFFFAOYSA-N    		 CN1CCN(CC1)S(=O)(=O)c2ccccc2c3ccc4c(c3)c
    (nc(n4)N)C(=O)N5Cc6ccccc6C5; CN1CCN(CC1)
    [S](=O)(=O)c2ccccc2c3ccc4nc(N)nc(C(=O)N5
    Cc6ccccc6C5)c4c3    		 [2-azanyl-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
    21837
    H0U
    ZINC000068245020    		 3 C19 H16 N2 O2 S2 InChI=1S/C19H16N2O2S2/c1-
    13-3-8-17(9-4-13)25(22,23
    )21-18-11-15(6-5-14(18)2)
    19-10-7-16(12-20)24-19/h3
    -11,21H,1-2H3;
    GRYXROIHHXHFND-UHFFFAOYSA-N    		 Cc1ccc(cc1)S(=O)(=O)Nc2cc(ccc2C)c3ccc(s3
    )C#N; Cc1ccc(cc1)[S](=O)(=O)Nc2cc(ccc2C)
    c3sc(cc3)C#N    		 ~{N}-[5-(5-cyanothiophen-2-yl)-2-methyl-phenyl]-4-methyl-benzenesulfonamide
    21838
    H0V
    CHEMBL3318804
    ZINC000222800688    		 4 C14 H15 N5 InChI=1S/C14H15N5/c15-12-
    11-10(7-6-9-4-2-1-3-5-9)8
    -17-13(11)19-14(16)18-12/
    h1-5,8H,6-7H2,(H5,15,16,1
    7,18,19);
    MGQFVODICYACIT-UHFFFAOYSA-N    		 Nc1nc(N)c2c(CCc3ccccc3)c[nH]c2n1; n1c(c2
    c(nc1N)ncc2CCc3ccccc3)N; c1ccc(cc1)CCc2c
    [nH]c3c2c(nc(n3)N)N    		 5-phenethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
    21839
    H0W    		 1 C40 H37 Cl2 N7 O3 InChI=1S/C40H37Cl2N7O3/c1
    -25(26-10-12-28(41)13-11-
    26)49-24-44-35(27-7-3-2-4
    -8-27)37(49)34-31-15-14-2
    9(42)23-33(31)45-36(34)39
    (50)46-32-9-5-18-43-38(32
    )47-20-16-30(17-21-47)48-
    19-6-22-52-40(48)51/h2-5,
    7-15,18,23-25,30,45H,6,16
    -17,19-22H2,1H3,(H,46,50)
    /t25-/m0/s1;
    PEGKHNWZGSKUJH-VWLOTQADSA-N    		 CC(c1ccc(cc1)Cl)n2cnc(c2c3c4ccc(cc4[nH]c
    3C(=O)Nc5cccnc5N6CCC(CC6)N7CCCOC7=O)Cl)c
    8ccccc8; C[C@@H](c1ccc(cc1)Cl)n2cnc(c2c3
    c4ccc(cc4[nH]c3C(=O)Nc5cccnc5N6CCC(CC6)N
    7CCCOC7=O)Cl)c8ccccc8; C[CH](n1cnc(c2ccc
    cc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)Nc5cccn
    c5N6CCC(CC6)N7CCCOC7=O)c8ccc(Cl)cc8; C[C
    @H](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc
    34)C(=O)Nc5cccnc5N6CCC(CC6)N7CCCOC7=O)c8
    ccc(Cl)cc8    		 6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]pyridin-3-yl]-1~{H}-indole-2-carboxamide
    21840
    H0X
    ZINC000005154858    		 1 C12 H9 N3 O S InChI=1S/C12H9N3OS/c13-6-
    7-17-12-14-10(8-11(16)15-
    12)9-4-2-1-3-5-9/h1-5,8H,
    7H2,(H,14,15,16);
    LOXMFYYAURQRNF-UHFFFAOYSA-N    		 O=C1NC(=NC(=C1)c2ccccc2)SCC#N; c1ccc(cc1
    )C2=CC(=O)NC(=N2)SCC#N; C(C#N)SC=2NC(C=C
    (c1ccccc1)N=2)=O    		 [(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetonitrile
    21841
    H0Y
    CHEMBL3287282
    ZINC000095920917    		 1 C23 H18 N4 O2 S InChI=1S/C23H18N4O2S/c28-
    22(29)20-9-4-7-17(24-20)1
    5-12-11-14-5-3-8-18(16(14
    )13-15)26-27-23-25-19-6-1
    -2-10-21(19)30-23/h1-2,4,
    6-7,9-13H,3,5,8H2,(H,25,2
    7)(H,28,29)/b26-18+;
    ZGERKAMDOWOUTN-NLRVBDNBSA-N    		 O=C(O)c1nc(ccc1)c2ccc5c(c2)/C(=N/Nc3nc4c
    cccc4s3)CCC5; c1ccc2c(c1)nc(s2)N/N=C/3\C
    CCc4c3cc(cc4)c5cccc(n5)C(=O)O; OC(=O)c1c
    ccc(n1)c2ccc3CCC\C(=N/Nc4sc5ccccc5n4)c3c
    2; c1ccc2c(c1)nc(s2)NN=C3CCCc4c3cc(cc4)c
    5cccc(n5)C(=O)O; OC(=O)c1cccc(n1)c2ccc3C
    CCC(=NNc4sc5ccccc5n4)c3c2    		 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid
    21842
    H0Z
    CHEMBL417990
    DB11562
    ZINC000019899011    		 4 C20 H17 N O6 InChI=1S/C20H17NO6/c1-21-
    5-4-10-6-14-15(25-8-24-14
    )7-12(10)17(21)18-11-2-3-
    13-19(26-9-23-13)16(11)20
    (22)27-18/h2-3,6-7,17-18H
    ,4-5,8-9H2,1H3/t17-,18+/m
    0/s1;
    IYGYMKDQCDOMRE-ZWKOTPCHSA-N    		 CN1CCc2cc3OCOc3cc2[CH]1[CH]4OC(=O)c5c6OC
    Oc6ccc45; CN1CCc2cc3c(cc2C1C4c5ccc6c(c5C
    (=O)O4)OCO6)OCO3; CN1CCc2cc3OCOc3cc2[C@H
    ]1[C@@H]4OC(=O)c5c6OCOc6ccc45; CN1CCc2cc
    3c(cc2[C@H]1[C@H]4c5ccc6c(c5C(=O)O4)OCO6
    )OCO3    		 bicuculline methochloride
    21843
    H10    		 4 C21 H26 N2 O3 InChI=1S/C21H26N2O3/c1-14
    (23(25)20(22)24)5-6-15-3-
    2-4-19(10-15)26-21-11-16-
    7-17(12-21)9-18(8-16)13-2
    1/h2-4,10,14,16-18,25H,7-
    9,11-13H2,1H3,(H2,22,24)/
    t14-,16-,17+,18-,21-/m1/s
    1;
    PFKKAYHOZBGYNL-YUZRNDJPSA-N    		 C[C@H](C#Cc1cccc(c1)OC23CC4CC(C2)CC(C4)C
    3)N(C(=O)N)O; CC(C#Cc1cccc(c1)OC23CC4CC(
    C2)CC(C4)C3)N(C(=O)N)O; C[CH](C#Cc1cccc(
    OC23CC4CC(CC(C4)C2)C3)c1)N(O)C(N)=O; C[C
    @H](C#Cc1cccc(OC23CC4CC(CC(C4)C2)C3)c1)N
    (O)C(N)=O; O=C(N)N(O)C(C#Cc4cc(OC12CC3CC
    (C1)CC(C2)C3)ccc4)C    		 1-hydroxy-1-[(2R)-4-{3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yloxy]phenyl}but-3-yn-2-yl]urea
    21844
    H11
    DB07866
    ZINC000014978727    		 4 C15 H26 N2 O S InChI=1S/C15H26N2OS/c1-3-
    11-15(2)13(18)17-14(19-15
    )16-12-9-7-5-4-6-8-10-12/
    h12H,3-11H2,1-2H3,(H,16,1
    7,18)/t15-/m0/s1;
    SBTHYUAUBLEDJY-HNNXBMFYSA-N    		 CCCC1(C(=O)N=C(S1)NC2CCCCCCC2)C; O=C1N=C
    (SC1(CCC)C)NC2CCCCCCC2; CCC[C@]1(C(=O)N=
    C(S1)NC2CCCCCCC2)C; CCC[C]1(C)SC(=NC1=O)
    NC2CCCCCCC2; CCC[C@]1(C)SC(=NC1=O)NC2CCC
    CCCC2    		 (5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one
    21845
    H12
    CHEMBL187718
    DB07867    		 1 C18 H22 Cl N O2 InChI=1S/C18H22ClNO2/c1-2
    -6-14-17(22-13-7-4-3-5-8-
    13)15-11-12(19)9-10-16(15
    )20-18(14)21/h9-11,13H,2-
    8H2,1H3,(H,20,21);
    BNZHKKGOSYAQSW-UHFFFAOYSA-N    		 CCCC1=C(OC2CCCCC2)c3cc(Cl)ccc3NC1=O; Clc
    3ccc2c(C(OC1CCCCC1)=C(C(=O)N2)CCC)c3; CC
    CC1=C(c2cc(ccc2NC1=O)Cl)OC3CCCCC3    		 6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE
    21846
    H13
    CHEMBL124303
    ZINC000043362167    		 2 C23 H39 N O3 InChI=1S/C23H39NO3/c1-2-3
    -4-5-6-7-8-9-10-14-17-23(
    27)24-21(19-25)18-22(26)2
    0-15-12-11-13-16-20/h11-1
    3,15-16,21-22,25-26H,2-10
    ,14,17-19H2,1H3,(H,24,27)
    /t21-,22-/m1/s1;
    QFIYNRCZMOYKEJ-FGZHOGPDSA-N    		 CCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1
    ccccc1; CCCCCCCCCCCCC(=O)NC(CC(c1ccccc1)
    O)CO; CCCCCCCCCCCCC(=O)N[C@H](C[C@H](c1c
    cccc1)O)CO; O=C(NC(CC(O)c1ccccc1)CO)CCCC
    CCCCCCCC; CCCCCCCCCCCCC(=O)N[CH](CO)C[CH
    ](O)c1ccccc1    		 N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]tridecanamide
    21847
    H14
    ZINC000000034162    		 0 C9 H11 N O3 InChI=1S/C9H11NO3/c10-7(9
    (12)13)8(11)6-4-2-1-3-5-6
    /h1-5,7-8,11H,10H2,(H,12,
    13)/t7-,8+/m0/s1;
    VHVGNTVUSQUXPS-JGVFFNPUSA-N    		 N[C@@H]([C@H](O)c1ccccc1)C(O)=O; c1ccc(c
    c1)[C@H]([C@@H](C(=O)O)N)O; O=C(O)C(N)C(
    O)c1ccccc1; N[CH]([CH](O)c1ccccc1)C(O)=O
    ; c1ccc(cc1)C(C(C(=O)O)N)O    		 (2S,3R)-BETA-HYDROXY-PHENYLALANINE;
    BETA-HYDROXY-PHENYLALANINE;
    THREO-BETA-HYDROXY-L-PHENYLALANINE;
    (BETAS)-BETA-HYDROXY-L-PHENYLALANINE;
    L-THREO-3-PHENYLSERINE;
    L-THREO-BETA-PHENYLSERINE;
    3-HYDROXY-L-PHENYLALANINE
    21848
    H15
    CHEMBL121013
    ZINC000043361922    		 2 C25 H43 N O3 InChI=1S/C25H43NO3/c1-2-3
    -4-5-6-7-8-9-10-11-12-16-
    19-25(29)26-23(21-27)20-2
    4(28)22-17-14-13-15-18-22
    /h13-15,17-18,23-24,27-28
    H,2-12,16,19-21H2,1H3,(H,
    26,29)/t23-,24-/m1/s1;
    LFNPKXLKUQCCJV-DNQXCXABSA-N    		 CCCCCCCCCCCCCCC(=O)NC(CC(c1ccccc1)O)CO;
    CCCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)
    c1ccccc1; O=C(NC(CC(O)c1ccccc1)CO)CCCCCC
    CCCCCCCC; CCCCCCCCCCCCCCC(=O)N[CH](CO)C[
    CH](O)c1ccccc1; CCCCCCCCCCCCCCC(=O)N[C@H
    ](CC(c1ccccc1)O)CO    		 N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]pentadecanamide
    21849
    H16
    CHEMBL191146
    DB07868
    ZINC000003648747    		 1 C18 H22 Cl N O S InChI=1S/C18H22ClNOS/c1-2
    -6-14-17(22-13-7-4-3-5-8-
    13)15-11-12(19)9-10-16(15
    )20-18(14)21/h9-11,13H,2-
    8H2,1H3,(H,20,21);
    CLKFNGKDJYMUPK-UHFFFAOYSA-N    		 CCCC1=C(SC2CCCCC2)c3cc(Cl)ccc3NC1=O; Clc
    3ccc2c(C(SC1CCCCC1)=C(C(=O)N2)CCC)c3; CC
    CC1=C(c2cc(ccc2NC1=O)Cl)SC3CCCCC3    		 6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H)-ONE
    21850
    H17    		 1 C21 H21 Cl N2 O2 InChI=1S/C21H21ClN2O2/c1-
    2-21(26)24-11-5-10-19(24)
    16-7-3-6-15(12-16)13-20(2
    5)23-18-9-4-8-17(22)14-18
    /h2-4,6-9,12,14,19H,1,5,1
    0-11,13H2,(H,23,25)/t19-/
    m1/s1;
    HVSHMSOMUBRQOZ-LJQANCHMSA-N    		 N(C(Cc2cccc(C1CCCN1C(=O)[C@H]=C)c2)=O)c3
    cccc(c3)Cl; Clc1cccc(NC(=O)Cc2cccc(c2)[C
    @H]3CCCN3C(=O)C=C)c1; C=CC(=O)N1CCCC1c2c
    ccc(c2)CC(=O)Nc3cccc(c3)Cl; C=CC(=O)N1CC
    C[C@@H]1c2cccc(c2)CC(=O)Nc3cccc(c3)Cl; C
    lc1cccc(NC(=O)Cc2cccc(c2)[CH]3CCCN3C(=O)
    C=C)c1    		 2-{3-[(2R)-1-acryloylpyrrolidin-2-yl]phenyl}-N-(3-chlorophenyl)acetamide
    21851
    H18
    DB07869
    ZINC000013585216    		 1 C18 H22 Cl N O2 S InChI=1S/C18H22ClNO2S/c1-
    2-6-14-17(23(22)13-7-4-3-
    5-8-13)15-11-12(19)9-10-1
    6(15)20-18(14)21/h9-11,13
    H,2-8H2,1H3,(H,20,21)/t23
    -/m1/s1;
    QRBUGQMJMFAHKS-HSZRJFAPSA-N    		 CCCC1=C(c2cc(ccc2NC1=O)Cl)[S@](=O)C3CCCC
    C3; CCCC1=C(c2cc(Cl)ccc2NC1=O)[S@](=O)C3
    CCCCC3; CCCC1=C(c2cc(ccc2NC1=O)Cl)S(=O)C
    3CCCCC3; Clc3ccc1c(C(=C(C(=O)N1)CCC)S(=O
    )C2CCCCC2)c3; CCCC1=C(c2cc(Cl)ccc2NC1=O)
    [S](=O)C3CCCCC3    		 6-CHLORO-4-(CYCLOHEXYLSULFINYL)-3-PROPYLQUINOLIN-2(1H)-ONE
    21852
    H19    		 1 C18 H21 Cl N3 InChI=1S/C18H20ClN3/c19-1
    3-1-2-14-15(9-13)22-16-8-
    11-5-10(3-4-20)6-12(7-11)
    17(16)18(14)21/h1-2,6,9,1
    1-12H,3-5,7-8,20H2,(H2,21
    ,22)/p+1/t11-,12+/m1/s1;
    JBGUOIGXEREJEV-NEPJUHHUSA-O    		 c1cc2c(cc1Cl)nc3c(c2N)C4CC(C3)CC(=C4)CC[
    NH3+]; Nc1c2ccc(Cl)cc2nc3C[C@H]4C[C@H](C
    =C(CC[NH3+])C4)c13; Nc1c2ccc(Cl)cc2nc3C[
    CH]4C[CH](C=C(CC[NH3+])C4)c13; c1cc2c(cc
    1Cl)nc3c(c2N)[C@@H]4C[C@H](C3)CC(=C4)CC[
    NH3+]    		 huprine 19
    21853
    H1A    		 2 C12 H17 N O2 InChI=1S/C12H17NO2/c1-3-9
    (4-2)12(15)13-10-7-5-6-8-
    11(10)14/h5-9,14H,3-4H2,1
    -2H3,(H,13,15);
    ZHIXKMXOQAKAKN-UHFFFAOYSA-N    		 CCC(CC)C(=O)Nc1ccccc1O; N(C(C(CC)CC)=O)c
    1c(cccc1)O    		 2-ethyl-N-(2-hydroxyphenyl)butanamide
    21854
    H1B
    CHEMBL3769507
    ZINC000231374665    		 5 C22 H22 F3 N3 O3 S2 InChI=1S/C22H22F3N3O3S2/c
    1-2-28-12-17(13-4-3-5-14(
    10-13)22(23,24)25)19-16(2
    1(28)29)11-18(32-19)20(26
    )27-15-6-8-33(30,31)9-7-1
    5/h3-5,10-12,15H,2,6-9H2,
    1H3,(H2,26,27);
    WRUWGLUCNBMGPS-UHFFFAOYSA-N    		 CCN1C=C(c2c(cc(s2)C(=NC3CCS(=O)(=O)CC3)N
    )C1=O)c4cccc(c4)C(F)(F)F; CCN1C=C(c2cccc
    (c2)C(F)(F)F)c3sc(cc3C1=O)C(N)=NC4CC[S](
    =O)(=O)CC4; CCN1C=C(c2c(cc(s2)/C(=N/C3CC
    S(=O)(=O)CC3)/N)C1=O)c4cccc(c4)C(F)(F)F    		 N'-[1,1-bis(oxidanylidene)thian-4-yl]-5-ethyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide
    21855
    H1C
    CHEMBL528271
    ZINC000005424253    		 1 C13 H17 N3 O2 InChI=1S/C13H17N3O2/c1-3-
    4-5-9-6-7-10-11(8-9)15-12
    (14-10)16-13(17)18-2/h6-8
    H,3-5H2,1-2H3,(H2,14,15,1
    6,17);
    YRWLZFXJFBZBEY-UHFFFAOYSA-N    		 CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1; CCCCc1cc
    c2c(c1)nc([nH]2)NC(=O)OC    		 methyl ~{N}-(5-butyl-1~{H}-benzimidazol-2-yl)carbamate
    21856
    H1D
    CHEMBL207406
    ZINC000013687227    		 1 C8 H16 N2 O6 S InChI=1S/C8H16N2O6S/c9-4(
    8(14)15)1-2-17-3-5(11)6(1
    2)7(13)10-16/h4-6,11-12,1
    6H,1-3,9H2,(H,10,13)(H,14
    ,15)/t4-,5+,6+/m0/s1;
    PWFBZASPUNGGAM-KVQBGUIXSA-N    		 C(CSC[C@H]([C@H](C(=O)NO)O)O)[C@@H](C(=O
    )O)N; N[CH](CCSC[CH](O)[CH](O)C(=O)NO)C(
    O)=O; N[C@@H](CCSC[C@@H](O)[C@@H](O)C(=O
    )NO)C(O)=O; O=C(NO)C(O)C(O)CSCCC(N)C(=O)
    O; C(CSCC(C(C(=O)NO)O)O)C(C(=O)O)N    		 (2S)-2-AMINO-4-[(2R,3S)-2,3-DIHYDROXY-3-N-HYDROXYCARBAMOYL-PROPYLMERCAPTO]BUTYRIC ACID
    21857
    H1F    		 1 C19 H21 N3 O3 S InChI=1S/C19H21N3O3S/c1-2
    3-16-9-13(10-17(24-2)18(1
    6)25-3)15-11-14(21-22(15)
    19(20)26)12-7-5-4-6-8-12/
    h4-10,15H,11H2,1-3H3,(H2,
    20,26);
    GONIBFCARADPAC-UHFFFAOYSA-N    		 COc1cc(cc(c1OC)OC)C2CC(=NN2C(=S)N)c3cccc
    c3; COc1cc(cc(OC)c1OC)[CH]2CC(=NN2C(N)=S
    )c3ccccc3; COc1cc(cc(OC)c1OC)[C@@H]2CC(=
    NN2C(N)=S)c3ccccc3    		 5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
    21858
    H1G    		 1 C20 H22 N4 O5 InChI=1S/C20H22N4O5/c1-28
    -16-4-2-14(3-5-16)8-18(25
    )23-15-9-17(11-21-10-15)2
    9-13-20(27)24-7-6-22-19(2
    6)12-24/h2-5,9-11H,6-8,12
    -13H2,1H3,(H,22,26)(H,23,
    25);
    HQORDXPKFUZBKB-UHFFFAOYSA-N    		 COc1ccc(cc1)CC(=O)Nc2cc(cnc2)OCC(=O)N3CC
    NC(=O)C3; COc1ccc(CC(=O)Nc2cncc(OCC(=O)N
    3CCNC(=O)C3)c2)cc1; n2cc(NC(Cc1ccc(cc1)O
    C)=O)cc(c2)OCC(=O)N3CC(NCC3)=O    		 2-(4-methoxyphenyl)-N-{5-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]pyridin-3-yl}acetamide
    21859
    H1H    		 1 C24 H32 N2 O6 InChI=1S/C24H32N2O6/c1-15
    (2)9-8-12-32-22-14-19(18(
    23(27)28)13-21(22)31-5)26
    -24(29)25-16(3)17-10-6-7-
    11-20(17)30-4/h6-7,10-11,
    13-16H,8-9,12H2,1-5H3,(H,
    27,28)(H2,25,26,29)/t16-/
    m0/s1;
    UFAFCKVYKJIJTR-INIZCTEOSA-N    		 CC(C)CCCOc1cc(c(cc1OC)C(=O)O)NC(=O)NC(C)
    c2ccccc2OC; C[C@@H](c1ccccc1OC)NC(=O)Nc2
    cc(c(cc2C(=O)O)OC)OCCCC(C)C; COc1ccccc1[
    C@H](C)NC(=O)Nc2cc(OCCCC(C)C)c(OC)cc2C(O
    )=O; COc1ccccc1[CH](C)NC(=O)Nc2cc(OCCCC(
    C)C)c(OC)cc2C(O)=O    		 5-methoxy-2-[[(1~{S})-1-(2-methoxyphenyl)ethyl]carbamoylamino]-4-(4-methylpentoxy)benzoic acid
    21860
    H1I
    CHEMBL3400496
    ZINC000098208978    		 4 C31 H30 N4 O4 S2 InChI=1S/C31H30N4O4S2/c1-
    22(33-34-31-32-26-16-8-9-
    17-29(26)40-31)27-19-20-2
    8(39-27)24-14-10-15-25(21
    -24)41(37,38)35-30(36)18-
    7-3-6-13-23-11-4-2-5-12-2
    3/h2,4-5,8-12,14-17,19-21
    H,3,6-7,13,18H2,1H3,(H,32
    ,34)(H,35,36)/b33-22+;
    ZGVBPNIFKPDHBC-STKMKYKTSA-N    		 CC(=NNc1nc2ccccc2s1)c3ccc(o3)c4cccc(c4)S
    (=O)(=O)NC(=O)CCCCCc5ccccc5; C/C(=N\Nc1n
    c2ccccc2s1)/c3ccc(o3)c4cccc(c4)S(=O)(=O)
    NC(=O)CCCCCc5ccccc5; CC(=NNc1sc2ccccc2n1
    )c3oc(cc3)c4cccc(c4)[S](=O)(=O)NC(=O)CCC
    CCc5ccccc5; C\C(=N/Nc1sc2ccccc2n1)c3oc(c
    c3)c4cccc(c4)[S](=O)(=O)NC(=O)CCCCCc5ccc
    cc5; O=C(NS(=O)(=O)c1cccc(c1)c2oc(cc2)/C
    (=N/Nc3nc4ccccc4s3)C)CCCCCc5ccccc5    		 N-(3-(5-(1-(2-(benzo[d]thiazol-2-yl)hydrazono)ethyl)furan-2-yl)phenylsulfonyl)-6-phenylhexanamide
    21861
    H1J
    ZINC000005560110    		 1 C14 H11 Cl F N O InChI=1S/C14H11ClFNO/c15-
    11-2-1-3-13(9-11)17-14(18
    )8-10-4-6-12(16)7-5-10/h1
    -7,9H,8H2,(H,17,18);
    BNRVDRRNZNBFGG-UHFFFAOYSA-N    		 N(C(Cc1ccc(cc1)F)=O)c2cccc(c2)Cl; Fc1ccc
    (CC(=O)Nc2cccc(Cl)c2)cc1; c1cc(cc(c1)Cl)
    NC(=O)Cc2ccc(cc2)F    		 N-(3-chlorophenyl)-2-(4-fluorophenyl)acetamide
    21862
    H1K
    CHEMBL549867    		 1 C13 H13 Cl N4 O3 InChI=1S/C13H13ClN4O3/c1-
    20-10-6-11(21-2)9(5-8(10)
    14)17-13(19)18-12-7-15-3-
    4-16-12/h3-7H,1-2H3,(H2,1
    6,17,18,19);
    YHZULYLGPVGRKP-UHFFFAOYSA-N    		 COc1cc(OC)c(NC(=O)Nc2cnccn2)cc1Cl; O=C(N
    c1nccnc1)Nc2cc(Cl)c(OC)cc2OC; COc1cc(c(c
    c1NC(=O)Nc2cnccn2)Cl)OC    		 1-(5-chloro-2,4-dimethoxyphenyl)-3-pyrazin-2-ylurea
    21863
    H1L
    CHEMBL1233202
    DB07870
    ZINC000000902175    		 13 C15 H11 Cl F3 N O4 InChI=1S/C15H11ClF3NO4/c1
    -8(14(21)22)23-10-2-4-11(
    5-3-10)24-13-12(16)6-9(7-
    20-13)15(17,18)19/h2-8H,1
    H3,(H,21,22)/t8-/m1/s1;
    GOCUAJYOYBLQRH-MRVPVSSYSA-N    		 O=C(O)C(Oc2ccc(Oc1ncc(cc1Cl)C(F)(F)F)cc2
    )C; C[C@@H](Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F
    )cc1)C(O)=O; CC(C(=O)O)Oc1ccc(cc1)Oc2c(c
    c(cn2)C(F)(F)F)Cl; C[C@H](C(=O)O)Oc1ccc(
    cc1)Oc2c(cc(cn2)C(F)(F)F)Cl; C[CH](Oc1cc
    c(Oc2ncc(cc2Cl)C(F)(F)F)cc1)C(O)=O    		 (2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid;
    HALOXYFOP INHIBITOR, R enantiomer
    21864
    H1M
    ZINC000058631821    		 4 C9 H18 O6 InChI=1S/C9H18O6/c1-14-9-
    5(2-3-10)7(12)8(13)6(4-11
    )15-9/h5-13H,2-4H2,1H3/t5
    -,6+,7+,8+,9-/m0/s1;
    FAFNJLOZTBABPO-CBHQDSPSSA-N    		 O(C)C1OC(C(O)C(O)C1CCO)CO; CO[C@H]1O[C@H
    ](CO)[C@@H](O)[C@H](O)[C@@H]1CCO; CO[C@@
    H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)CC
    O; COC1C(C(C(C(O1)CO)O)O)CCO; CO[CH]1O[C
    H](CO)[CH](O)[CH](O)[CH]1CCO    		 methyl 2-deoxy-2-(2-hydroxyethyl)-alpha-D-mannopyranoside;
    methyl 2-deoxy-2-(2-hydroxyethyl)-alpha-D-mannoside;
    methyl 2-deoxy-2-(2-hydroxyethyl)-D-mannoside;
    methyl 2-deoxy-2-(2-hydroxyethyl)-mannoside
    21865
    H1N
    ZINC000103544151    		 5 C29 H32 N4 O3 S InChI=1S/C29H32N4O3S/c1-2
    -37(35,36)32-24-15-16-26-
    25(19-24)27(29(34)31-26)2
    8(22-9-5-3-6-10-22)30-23-
    13-11-21(12-14-23)20-33-1
    7-7-4-8-18-33/h3,5-6,9-16
    ,19,27,32H,2,4,7-8,17-18,
    20H2,1H3,(H,31,34)/b30-28
    +/t27-/m0/s1;
    SGZZQKMOFHIDKW-MCKMWFOCSA-N    		 CC[S](=O)(=O)Nc1ccc2NC(=O)[CH](c2c1)C(=N
    c3ccc(CN4CCCCC4)cc3)c5ccccc5; CCS(=O)(=O
    )Nc1ccc2c(c1)C(C(=O)N2)/C(=N/c3ccc(cc3)C
    N4CCCCC4)/c5ccccc5; CCS(=O)(=O)Nc1ccc2c(
    c1)C(C(=O)N2)C(=Nc3ccc(cc3)CN4CCCCC4)c5c
    cccc5; CC[S](=O)(=O)Nc1ccc2NC(=O)[C@@H](
    c2c1)C(=Nc3ccc(CN4CCCCC4)cc3)c5ccccc5; O
    =S(=O)(Nc1ccc2c(c1)C(C(=O)N2)C(=N/c3ccc(
    cc3)CN4CCCCC4)/c5ccccc5)CC    		 N-[2-OXO-3-((E)-PHENYL{[4-(PIPERIDIN-1-YLMETHYL)PHENYL]IMINO}METHYL)-2,6-DIHYDRO-1H-INDOL-5-YL]ETHANESULFONAMIDE;
    HESPERADIN
    21866
    H1O
    CHEMBL4852240    		 2 C25 H23 N3 O3 InChI=1S/C25H23N3O3/c1-28
    -12-11-17-18(8-6-10-20(17
    )28)25-26-19-9-5-7-16(23(
    19)27-25)15-13-21(29-2)24
    (31-4)22(14-15)30-3/h5-14
    H,1-4H3,(H,26,27);
    YVHIIGJCOXHSPF-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)c2cccc3nc([nH]c23)c4cc
    cc5n(C)ccc45; Cn1ccc2c1cccc2c3[nH]c4c(cc
    cc4n3)c5cc(c(c(c5)OC)OC)OC    		 2-(1-methylindol-4-yl)-7-(3,4,5-trimethoxyphenyl)-1~{H}-benzimidazole
    21867
    H1P    		 1 C16 H12 F N O InChI=1S/C16H12FNO/c17-13
    -9-7-12(8-10-13)14-4-1-2-
    5-15(14)18-11-3-6-16(18)1
    9/h1-5,7-11H,6H2;
    XQHVGZKJQZFCRP-UHFFFAOYSA-N    		 c2cc(c(c1ccc(F)cc1)cc2)N3C(CC=C3)=O; c1c
    cc(c(c1)c2ccc(cc2)F)N3C=CCC3=O; Fc1ccc(c
    c1)c2ccccc2N3C=CCC3=O    		 1-(4'-fluoro[1,1'-biphenyl]-2-yl)-1,3-dihydro-2H-pyrrol-2-one
    21868
    H1Q    		 1 C10 H13 N5 O11 V2 InChI=1S/C10H12N5O4.H2O.6
    O.2V/c11-8-5-9(13-2-12-8)
    15(3-14-5)10-7(18)6(17)4(
    1-16)19-10;;;;;;;;;/h2-4,
    6-7,10,17-18H,1H2,(H2,11,
    12,13);1H2;;;;;;;;/q-1;;;
    5*-1;2*+1/p-1/t4-,6-,7-,1
    0?;;;;;;;;;/m1........./s
    1;
    SCTBHSLYHREHHB-OUJHSJFHSA-M    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO[V]([O-])
    ([O-])O[V](O)([O-])([O-])[O-])O)O)N; Nc1
    ncnc2n(cnc12)[CH]3O[CH](CO[V]([O-])([O-]
    )O[V](O)([O-])([O-])[O-])[CH](O)[CH]3O;
    Nc1ncnc2n(cnc12)[C@H]3O[C@H](CO[V]([O-])
    ([O-])O[V](O)([O-])([O-])[O-])[C@@H](O)[
    C@H]3O; c1nc(c2c(n1)n(cn2)[C@@H]3[C@@H](
    [C@@H]([C@H](O3)CO[V]([O-])([O-])O[V](O)
    ([O-])([O-])[O-])O)O)N    		 adenosine divanadate
    21869
    H1R    		 2 C24 H27 F2 N O3 InChI=1S/C24H27F2NO3/c1-2
    9-21-12-17-11-18(23(28)20
    (17)13-22(21)30-2)14-24(2
    6)6-8-27(9-7-24)15-16-4-3
    -5-19(25)10-16/h3-5,10,12
    -13,18H,6-9,11,14-15H2,1-
    2H3/t18-/m0/s1;
    BVXQHSRGCUOBMQ-SFHVURJKSA-N    		 COc1cc2c(cc1OC)C(=O)C(C2)CC3(CCN(CC3)Cc4
    cccc(c4)F)F; COc1cc2C[C@@H](CC3(F)CCN(CC
    3)Cc4cccc(F)c4)C(=O)c2cc1OC; COc1cc2c(cc
    1OC)C(=O)[C@@H](C2)CC3(CCN(CC3)Cc4cccc(c
    4)F)F; COc1cc2C[CH](CC3(F)CCN(CC3)Cc4ccc
    c(F)c4)C(=O)c2cc1OC    		 (2S)-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
    21870
    H1S    		 0 C12 H15 N O19 S3 InChI=1S/C12H19NO19S3/c14
    -3-1-4(10(16)17)30-12(8(3
    )32-35(25,26)27)31-9-5(2-
    28-34(22,23)24)29-11(18)6
    (7(9)15)13-33(19,20)21/h1
    ,3,5-9,11-15,18H,2H2,(H,1
    6,17)(H,19,20,21)(H,22,23
    ,24)(H,25,26,27)/p-4/t3-,
    5+,6+,7+,8+,9+,11-,12-/m0
    /s1;
    LRPGJWKAYQRIAQ-GYBHJADLSA-J    		 C1=C(OC(C(C1O)OS(=O)(=O)[O-])OC2C(OC(C(C
    2O)NS(=O)(=O)[O-])O)COS(=O)(=O)[O-])C(=O
    )[O-]; [O-]S(=O)(=O)OC2C(O)C=C(OC2OC1C(O
    C(O)C(NS([O-])(=O)=O)C1O)COS([O-])(=O)=O
    )C([O-])=O; O[C@H]1O[C@H](CO[S]([O-])(=O
    )=O)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O[
    S]([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]1N
    [S]([O-])(=O)=O; O[CH]1O[CH](CO[S]([O-])
    (=O)=O)[CH](O[CH]2OC(=C[CH](O)[CH]2O[S](
    [O-])(=O)=O)C([O-])=O)[CH](O)[CH]1N[S]([
    O-])(=O)=O; C1=C(O[C@H]([C@@H]([C@H]1O)O
    S(=O)(=O)[O-])O[C@@H]2[C@H](O[C@@H]([C@@
    H]([C@H]2O)NS(=O)(=O)[O-])O)COS(=O)(=O)[
    O-])C(=O)[O-]    		 HEPARIN DISACCHARIDE I-S
    21871
    H1T    		 1 O20 V7 InChI=1S/14H2O.6O.7V/h14*
    1H2;;;;;;;;;;;;;/q;;;;;;;
    ;;;;;;;;;;;;;;+1;3*+2;+3;
    +4/p-14;
    MFPKOXVPJRIEPC-UHFFFAOYSA-A    		 O=[V](O[V]([O])([O])O[V]([O])([O])O[V]([
    O])O[V]([O])([O])[O])O([V]([O])[O])[V]([
    O])([O])([O])[O]; O.O.O.O.O.O.O.O.O.O.O.
    O.O.O.[V]O[V].[V]O[V]O[V]O[V]O[V]=O    		 [[[[bis($l^{1}-oxidanyl)-[$l^{1}-oxidanyl-[tris($l^{1}-oxidanyl)vanadiooxy]vanadio]oxy-vanadio]oxy-bis($l^{1}-oxidanyl)vanadio]oxy-oxidanylidene-vanadio]-[bis($l^{1}-oxidanyl)vanadio]-$l^{3}-oxidanyl]-tetrakis($l^{1}-oxidanyl)vanadium
    21872
    H1U    		 4 C25 H33 N3 InChI=1S/C25H33N3/c1-2-7-
    13-21(12-6-1)27-19-25-23(
    22-14-8-9-15-24(22)28-25)
    16-17-26-18-20-10-4-3-5-1
    1-20/h3-5,8-11,14-15,21,2
    6-28H,1-2,6-7,12-13,16-19
    H2;
    VJTXDVYRAXQJAK-UHFFFAOYSA-N    		 C1CCCC(CC1)NCc2[nH]c3ccccc3c2CCNCc4ccccc
    4; c1ccc(cc1)CNCCc2c3ccccc3[nH]c2CNC4CCC
    CCC4    		 N-[[3-[2-[(phenylmethyl)amino]ethyl]-1H-indol-2-yl]methyl]cycloheptanamine
    21873
    H1V    		 1 C44 H46 Cl2 N10 O4 S2 InChI=1S/C44H46Cl2N10O4S2
    /c1-23-25(3)61-43-37(23)3
    9(29-7-11-31(45)12-8-29)4
    9-33(41-53-51-27(5)55(41)
    43)21-35(57)47-15-17-59-1
    9-20-60-18-16-48-36(58)22
    -34-42-54-52-28(6)56(42)4
    4-38(24(2)26(4)62-44)40(5
    0-34)30-9-13-32(46)14-10-
    30/h7-14,33-34H,15-22H2,1
    -6H3,(H,47,57)(H,48,58)/t
    33-,34-/m0/s1;
    ZKJQKCFLIQBELE-HEVIKAOCSA-N    		 Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)N
    CCOCCOCCNC(=O)C[C@H]4c5nnc(n5-c6c(c(c(s6
    )C)C)C(=N4)c7ccc(cc7)Cl)C)c8ccc(cc8)Cl)C
    ; c7(c(c6C(c1ccc(cc1)Cl)=NC(CC(=O)NCCOCC
    OCCNC(CC2c5nnc(C)n5c4c(C(=N2)c3ccc(cc3)C
    l)c(c(s4)C)C)=O)c8n(c6s7)c(nn8)C)C)C; Cc
    1sc2n3c(C)nnc3[C@H](CC(=O)NCCOCCOCCNC(=O
    )C[C@@H]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)sc6n
    7c(C)nnc47)N=C(c8ccc(Cl)cc8)c2c1C; Cc1c(
    sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCCOCCOCCN
    C(=O)CC4c5nnc(n5-c6c(c(c(s6)C)C)C(=N4)c7
    ccc(cc7)Cl)C)c8ccc(cc8)Cl)C; Cc1sc2n3c(C
    )nnc3[CH](CC(=O)NCCOCCOCCNC(=O)C[CH]4N=C
    (c5ccc(Cl)cc5)c6c(C)c(C)sc6n7c(C)nnc47)N
    =C(c8ccc(Cl)cc8)c2c1C    		 N,N'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide}
    21874
    H1W    		 3 H5 O5 V InChI=1S/5H2O.V/h5*1H2;/q
    ;;;;;+5/p-5;
    QKDGGEBMABOMMW-UHFFFAOYSA-I    		 O[V](O)(O)(O)O pentakis(oxidanyl)vanadium
    21875
    H1X
    ZINC000003243185    		 8 C18 H21 N O4 S InChI=1S/C18H21NO4S/c1-12
    -9-10-13(18(2,3)4)11-16(1
    2)24(22,23)19-15-8-6-5-7-
    14(15)17(20)21/h5-11,19H,
    1-4H3,(H,20,21);
    FUWMRGQUYIVRDW-UHFFFAOYSA-N    		 Cc1ccc(cc1S(=O)(=O)Nc2ccccc2C(=O)O)C(C)(
    C)C; Cc1ccc(cc1[S](=O)(=O)Nc2ccccc2C(O)=
    O)C(C)(C)C    		 2-[(5-tert-butyl-2-methyl-phenyl)sulfonylamino]benzoic acid
    21876
    H1Y
    ZINC000000240506    		 1 C14 H12 Cl N O InChI=1S/C14H12ClNO/c15-1
    2-7-4-8-13(10-12)16-14(17
    )9-11-5-2-1-3-6-11/h1-8,1
    0H,9H2,(H,16,17);
    GAWITMMQHFGOMV-UHFFFAOYSA-N    		 c1ccc(cc1)CC(=O)Nc2cccc(c2)Cl; N(C(Cc1cc
    ccc1)=O)c2cccc(c2)Cl; Clc1cccc(NC(=O)Cc2
    ccccc2)c1    		 N-(3-chlorophenyl)-2-phenylacetamide
    21877
    H1Z
    CHEMBL1338403
    ZINC000002454746    		 2 C10 H15 N O3 S InChI=1S/C10H15NO3S/c1-2-
    3-8-14-9-4-6-10(7-5-9)15(
    11,12)13/h4-7H,2-3,8H2,1H
    3,(H2,11,12,13);
    GJCVWKPGGOMFQR-UHFFFAOYSA-N    		 CCCCOc1ccc(cc1)[S](N)(=O)=O; CCCCOc1ccc(
    cc1)S(=O)(=O)N    		 4-butoxybenzenesulfonamide
    21878
    H20
    CHEMBL190170
    DB07871
    ZINC000018518455    		 1 C18 H22 Cl N O2 InChI=1S/C18H22ClNO2/c1-1
    1(2)16-17(22-13-6-4-3-5-7
    -13)14-10-12(19)8-9-15(14
    )20-18(16)21/h8-11,13H,3-
    7H2,1-2H3,(H,20,21);
    OQCFORGSZJSAEL-UHFFFAOYSA-N    		 CC(C)C1=C(c2cc(ccc2NC1=O)Cl)OC3CCCCC3; C
    lc3ccc2c(C(OC1CCCCC1)=C(C(=O)N2)C(C)C)c3
    ; CC(C)C1=C(OC2CCCCC2)c3cc(Cl)ccc3NC1=O    		 6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ONE
    21879
    H21
    CHEMBL564248
    ZINC000035821322    		 1 C20 H14 Cl F N6 O3 S InChI=1S/C20H14ClFN6O3S/c
    21-16-7-6-15(32-16)19(31)
    25-20-23-11-27(26-20)10-1
    7(29)24-14-5-4-12(9-13(14
    )22)28-8-2-1-3-18(28)30/h
    1-9,11H,10H2,(H,24,29)(H,
    25,26,31);
    KAUVVMPQUJSRIS-UHFFFAOYSA-N    		 c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)Cn3cnc(n3
    )NC(=O)c4ccc(s4)Cl; O=C(Nc1ncn(n1)CC(=O)
    Nc3ccc(N2C=CC=CC2=O)cc3F)c4sc(Cl)cc4; Fc
    1cc(ccc1NC(=O)Cn2cnc(NC(=O)c3sc(Cl)cc3)n
    2)N4C=CC=CC4=O    		 5-chloro-N-[1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide
    21880
    H22
    CHEMBL557915
    DB07872
    ZINC000043019461    		 1 C22 H20 Cl F N4 O3 S InChI=1S/C22H20ClFN4O3S/c
    23-19-7-6-18(32-19)22(31)
    25-14-8-10-27(12-14)13-20
    (29)26-17-5-4-15(11-16(17
    )24)28-9-2-1-3-21(28)30/h
    1-7,9,11,14H,8,10,12-13H2
    ,(H,25,31)(H,26,29)/t14-/
    m1/s1;
    IYGIXVNAMZPBDK-CQSZACIVSA-N    		 Fc1cc(ccc1NC(=O)CN2CC[C@H](C2)NC(=O)c3sc
    (Cl)cc3)N4C=CC=CC4=O; Fc1cc(ccc1NC(=O)CN
    2CC[CH](C2)NC(=O)c3sc(Cl)cc3)N4C=CC=CC4=
    O; O=C(NC3CCN(CC(=O)Nc2ccc(N1C=CC=CC1=O)
    cc2F)C3)c4sc(Cl)cc4; c1cc(c(cc1N2C=CC=CC
    2=O)F)NC(=O)CN3CCC(C3)NC(=O)c4ccc(s4)Cl;
    c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)C[N@@]3C
    C[C@H](C3)NC(=O)c4ccc(s4)Cl    		 5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
    21881
    H23
    CHEMBL416301
    DB07873    		 2 C12 H28 O7 P2 InChI=1S/C12H28O7P2/c1-2-
    3-4-5-6-7-8-9-10-11-12(13
    ,20(14,15)16)21(17,18)19/
    h13H,2-11H2,1H3,(H2,14,15
    ,16)(H2,17,18,19);
    KKVZONPEMODBBG-UHFFFAOYSA-N    		 CCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O; O=P
    (O)(O)C(O)(CCCCCCCCCCC)P(=O)(O)O; CCCCCC
    CCCCCC(O)([P](O)(O)=O)[P](O)(O)=O    		 (1-HYDROXYDODECANE-1,1-DIYL)BIS(PHOSPHONIC ACID)
    21882
    H24
    CHEMBL1233206
    DB07874
    ZINC000011536246    		 3 C19 H21 N3 O2 InChI=1S/C19H21N3O2/c1-19
    (12-17(23)22(2)18(20)21-1
    9)15-8-4-6-13(10-15)14-7-
    5-9-16(11-14)24-3/h4-11H,
    12H2,1-3H3,(H2,20,21)/t19
    -/m0/s1;
    LQOCXPOKEPYGTJ-IBGZPJMESA-N    		 CC1(CC(=O)N(C(=N1)N)C)c2cccc(c2)c3cccc(c
    3)OC; C[C@]1(CC(=O)N(C(=N1)N)C)c2cccc(c2
    )c3cccc(c3)OC; O=C3N(C(=NC(c2cc(c1cccc(O
    C)c1)ccc2)(C)C3)N)C; COc1cccc(c1)c2cccc(
    c2)[C]3(C)CC(=O)N(C)C(=N3)N; COc1cccc(c1
    )c2cccc(c2)[C@]3(C)CC(=O)N(C)C(=N3)N    		 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one
    21883
    H25
    CHEMBL561318
    DB07875
    ZINC000038995983    		 2 C22 H20 Cl F N4 O4 S InChI=1S/C22H20ClFN4O4S/c
    23-19-7-6-18(33-19)22(32)
    26-16-10-27(11-17(16)29)1
    2-20(30)25-15-5-4-13(9-14
    (15)24)28-8-2-1-3-21(28)3
    1/h1-9,16-17,29H,10-12H2,
    (H,25,30)(H,26,32)/t16-,1
    7-/m0/s1;
    ARAVOODWJJJNBY-IRXDYDNUSA-N    		 c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)CN3CC(C(C
    3)O)NC(=O)c4ccc(s4)Cl; O[CH]1CN(C[CH]1NC
    (=O)c2sc(Cl)cc2)CC(=O)Nc3ccc(cc3F)N4C=CC
    =CC4=O; c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)C
    [N@]3C[C@@H]([C@H](C3)O)NC(=O)c4ccc(s4)C
    l; O[C@H]1CN(C[C@@H]1NC(=O)c2sc(Cl)cc2)C
    C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O; O=C(NC3C(
    O)CN(CC(=O)Nc2ccc(N1C=CC=CC1=O)cc2F)C3)c
    4sc(Cl)cc4    		 5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-methyl}-4-hydroxy-pyrrolidin-3-yl)-amide
    21884
    H26
    CHEMBL1233207
    ZINC000003626645    		 2 C9 H13 N4 O5 P InChI=1S/C9H13N4O5P/c14-9
    -7-8(10-5-11-9)13(6-12-7)
    1-2-18-3-4-19(15,16)17/h5
    -6H,1-4H2,(H,10,11,14)(H2
    ,15,16,17);
    ARUATFPHVPUVFJ-UHFFFAOYSA-N    		 O=P(O)(O)CCOCCn1c2N=CNC(=O)c2nc1; c1nc2c
    (n1CCOCCP(=O)(O)O)N=CNC2=O; O[P](O)(=O)C
    COCCn1cnc2C(=O)NC=Nc12    		 {2-[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]ethyl}phosphonic acid;
    9-(2-phosphonoethoxyethyl)hypoxanthine
    21885
    H27
    ZINC000584905608    		 4 C34 H42 N4 O12 S2 InChI=1S/C34H42N4O12S2/c1
    -19(2)29(33(43)44)38(52(4
    5,46)26-14-12-25(13-15-26
    )24-10-8-7-9-11-24)17-16-
    35-34(51)37-32-28(36-20(3
    )39)31(49-23(6)42)30(48-2
    2(5)41)27(50-32)18-47-21(
    4)40/h7-17,19,27-32H,18H2
    ,1-6H3,(H,36,39)(H,43,44)
    (H2,35,37,51)/b17-16+/t27
    -,28-,29-,30-,31-,32-/m1/
    s1;
    NIEQAOCPXJWQAU-NPCCVVQBSA-N    		 CC(C)[CH](N(C=CNC(=S)N[CH]1O[CH](COC(C)=
    O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1NC(C)=O
    )[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(O)=O; c
    2c(S(N(/C=C/NC(NC1C(C(OC(=O)C)C(OC(=O)C)
    C(COC(=O)C)O1)NC(=O)C)=S)C(C(O)=O)C(C)C)
    (=O)=O)ccc(c2)c3ccccc3; CC(C)[C@@H](N(/C
    =C/NC(=S)N[C@@H]1O[C@H](COC(C)=O)[C@@H](
    OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)[S](
    =O)(=O)c2ccc(cc2)c3ccccc3)C(O)=O; CC(C)C
    (C(=O)O)N(C=CNC(=S)NC1C(C(C(C(O1)COC(=O)
    C)OC(=O)C)OC(=O)C)NC(=O)C)S(=O)(=O)c2ccc
    (cc2)c3ccccc3; CC(C)[C@H](C(=O)O)N(/C=C/
    NC(=S)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O
    1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)S(=O)
    (=O)c2ccc(cc2)c3ccccc3    		 (2R)-2-[{(E)-2-[({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}carbamothioyl)amino]ethenyl}(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid
    21886
    H28    		 1 C23 H18 Cl2 F N3 O2 InChI=1S/C23H18Cl2FN3O2/c
    24-12-6-7-14-16(8-12)28-2
    2(31)23(14)19(13-2-1-3-15
    (25)20(13)26)18-17(9-27-2
    1(18)30)29(23)10-11-4-5-1
    1/h1-3,6-9,11,17-19H,4-5,
    10H2,(H,28,31)/t17-,18+,1
    9-,23+/m0/s1;
    ZWMAKFAKGSTVDL-QPXQOZNCSA-N    		 Fc1c(Cl)cccc1[CH]2[CH]3[CH](C=NC3=O)N(CC
    4CC4)[C]25C(=O)Nc6cc(Cl)ccc56; Fc1c(Cl)c
    ccc1[C@H]2[C@H]3[C@H](C=NC3=O)N(CC4CC4)[
    C@@]25C(=O)Nc6cc(Cl)ccc56; c1cc(c(c(c1)C
    l)F)[C@H]2[C@H]3[C@H](C=NC3=O)N([C@]24c5
    ccc(cc5NC4=O)Cl)CC6CC6; c1cc(c(c(c1)Cl)F
    )C2C3C(C=NC3=O)N(C24c5ccc(cc5NC4=O)Cl)CC
    6CC6    		 (3~{S},3'~{R},3'~{a}~{S},6'~{a}~{R})-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-(cyclopropylmethyl)spiro[1~{H}-indole-3,2'-3~{a},6~{a}-dihydro-3~{H}-pyrrolo[3,4-b]pyrrole]-2,4'-dione
    21887
    H29
    ZINC000012778440    		 4 C12 H13 N3 S InChI=1S/C12H13N3S/c13-10
    -1-2-12(14-7-10)15-5-3-11
    -9(8-15)4-6-16-11/h1-2,4,
    6-7H,3,5,8,13H2;
    VEJCYGREDNZFMG-UHFFFAOYSA-N    		 Nc1ccc(nc1)N2CCc3sccc3C2; c1cc(ncc1N)N2C
    Cc3c(ccs3)C2    		 6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyridin-3-amine
    21888
    H2A
    DB04488    		 1 C19 H27 N4 O9 S InChI=1S/C19H28N4O9S/c1-9
    (24)32-7-10-8-33-17-14(16
    (27)23(17)15(10)19(30)31)
    22-12(25)5-3-2-4-11(18(28
    )29)21-13(26)6-20/h10-11,
    14-15,17H,2-8,20H2,1H3,(H
    ,21,26)(H,22,25)(H,28,29)
    (H,30,31)/p-1/t10-,11+,14
    -,15+,17-/m1/s1;
    JDAREAJBQYNCGO-UPMYTKPLSA-M    		 CC(=O)OCC1CSC2C(C(=O)N2C1C(=O)[O-])NC(=O
    )CCCCC(C(=O)[O-])NC(=O)C[NH3+]; CC(=O)OC
    [CH]1CS[CH]2[CH](NC(=O)CCCC[CH](NC(=O)C[
    NH3+])C([O-])=O)C(=O)N2[CH]1C([O-])=O; [
    O-]C(=O)C(NC(=O)C[NH3+])CCCCC(=O)NC2C(=O
    )N1C2SCC(COC(=O)C)C1C([O-])=O; CC(=O)OCC
    1CS[C@@H]2[C@@H](C(=O)N2C1C(=O)[O-])NC(=
    O)CCCC[C@@H](C(=O)[O-])NC(=O)C[NH3+]; CC
    (=O)OC[C@@H]1CS[C@@H]2[C@H](NC(=O)CCCC[C
    @H](NC(=O)C[NH3+])C([O-])=O)C(=O)N2[C@@H
    ]1C([O-])=O    		 (6R,7R)-3-[(ACETYLOXY)METHYL]-7-{[(6S)-6-(GLYCYLAMINO)-7-OXIDO-7-OXOHEPTANOYL]AMINO}-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCTANE-2-CARBOXYLATE
    21889
    H2B
    DB02562    		 16 C9 H13 N5 O3 InChI=1S/C9H13N5O3/c1-3(1
    5)6(16)4-2-11-7-5(12-4)8(
    17)14-9(10)13-7/h3-4,6,15
    -16H,2H2,1H3,(H3,10,11,13
    ,14,17)/t3-,4+,6-/m0/s1;
    ZHQJVZLJDXWFFX-RPDRRWSUSA-N    		 C[C@@H]([C@@H]([C@H]1CNC2=NC(=NC(=O)C2=N
    1)N)O)O; CC(C(C1CNC2=NC(=NC(=O)C2=N1)N)O
    )O; C[CH](O)[CH](O)[CH]1CNC2=NC(=NC(=O)C
    2=N1)N; C[C@H](O)[C@H](O)[C@H]1CNC2=NC(=
    NC(=O)C2=N1)N; O=C1N=C(N=C2NCC(N=C12)C(O
    )C(O)C)N    		 2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8-DIHYDRO-6H-PTERIDIN-4-ONE;
    QUINONOID 7,8-TETRAHYDROBIOPTERIN
    21890
    H2C
    ZINC000021365332    		 2 C13 H10 F N O3 S2 InChI=1S/C13H10FNO3S2/c14
    -10-3-1-9(2-4-10)7-15-11-
    5-6-19-13(11)12(16)8-20(1
    5,17)18/h1-6H,7-8H2;
    CZWDYEYEBHIIQS-UHFFFAOYSA-N    		 Fc1ccc(CN2c3ccsc3C(=O)C[S]2(=O)=O)cc1; c
    1cc(ccc1CN2c3ccsc3C(=O)CS2(=O)=O)F    		 1-[(4-fluorophenyl)methyl]-2,2-bis(oxidanylidene)thieno[3,2-c][1,2]thiazin-4-one
    21891
    H2D
    ZINC000001055646    		 1 C13 H14 N2 O2 InChI=1S/C13H14N2O2/c1-2-
    11(10-6-4-3-5-7-10)13(16)
    14-12-8-9-17-15-12/h3-9,1
    1H,2H2,1H3,(H,14,15,16)/t
    11-/m1/s1;
    SZRQFFYFLMVKTJ-LLVKDONJSA-N    		 CC[C@@H](C(=O)Nc1ccon1)c2ccccc2; CC[CH](
    C(=O)Nc1ccon1)c2ccccc2; n1occc1NC(C(c2cc
    ccc2)CC)=O; CCC(c1ccccc1)C(=O)Nc2ccon2;
    CC[C@H](c1ccccc1)C(=O)Nc2ccon2    		 (2R)-N-(1,2-oxazol-3-yl)-2-phenylbutanamide
    21892
    H2E
    CHEMBL4745255    		 1 C29 H32 N2 O5 S InChI=1S/C29H32N2O5S/c1-2
    0(19-30-7-11-33-12-8-30)3
    5-24-5-6-27-22(16-24)15-2
    1-3-2-4-25(29(21)37-27)26
    -17-23(32)18-28(36-26)31-
    9-13-34-14-10-31/h2-6,16-
    18,20H,7-15,19H2,1H3/t20-
    /m1/s1;
    HRZBUHAVTBTHTM-HXUWFJFHSA-N    		 CC(CN1CCOCC1)Oc2ccc3c(c2)Cc4cccc(c4S3)C5
    =CC(=O)C=C(O5)N6CCOCC6; C[CH](CN1CCOCC1)
    Oc2ccc3Sc4c(Cc3c2)cccc4C5=CC(=O)C=C(O5)N
    6CCOCC6; C[C@H](CN1CCOCC1)Oc2ccc3c(c2)Cc
    4cccc(c4S3)C5=CC(=O)C=C(O5)N6CCOCC6; C[C
    @H](CN1CCOCC1)Oc2ccc3Sc4c(Cc3c2)cccc4C5=
    CC(=O)C=C(O5)N6CCOCC6    		 2-morpholin-4-yl-6-[7-[(2~{R})-1-morpholin-4-ylpropan-2-yl]oxy-9~{H}-thioxanthen-4-yl]pyran-4-one
    21893
    H2G
    ZINC000000360079    		 1 C9 H15 N O S InChI=1S/C9H15NOS/c1-7(11
    )5-10-6-9-4-3-8(2)12-9/h3
    -4,7,10-11H,5-6H2,1-2H3/t
    7-/m0/s1;
    JLVFMHMDKADIAM-ZETCQYMHSA-N    		 N(CC(C)O)Cc1ccc(s1)C; C[CH](O)CNCc1sc(C)
    cc1; C[C@H](O)CNCc1sc(C)cc1; Cc1ccc(s1)C
    NCC(C)O; Cc1ccc(s1)CNC[C@H](C)O    		 (2S)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol
    21894
    H2H
    CHEMBL3752631
    ZINC000653779447    		 1 C19 H22 F N3 O6 S InChI=1S/C19H22FN3O6S/c1-
    19(17(24)21-26,30(3,27)28
    )6-7-22-11-13-8-12(10-23(
    13)18(22)25)15-5-4-14(29-
    2)9-16(15)20/h4-5,8-10,26
    H,6-7,11H2,1-3H3,(H,21,24
    )/t19-/m1/s1;
    ICRQKLIZNPTHKX-LJQANCHMSA-N    		 CC(CCN1Cc2cc(cn2C1=O)c3ccc(cc3F)OC)(C(=O
    )NO)S(=O)(=O)C; COc1ccc(c(F)c1)c2cn3C(=O
    )N(CC[C](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2;
    COc1ccc(c(F)c1)c2cn3C(=O)N(CC[C@](C)(C(=
    O)NO)[S](C)(=O)=O)Cc3c2; C[C@@](CCN1Cc2c
    c(cn2C1=O)c3ccc(cc3F)OC)(C(=O)NO)S(=O)(=
    O)C    		 (2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide
    21895
    H2J
    CHEMBL5202864
    ZINC000000101388    		 1 C15 H14 Cl N O2 InChI=1S/C15H14ClNO2/c1-1
    9-14-7-5-11(6-8-14)9-15(1
    8)17-13-4-2-3-12(16)10-13
    /h2-8,10H,9H2,1H3,(H,17,1
    8);
    YWOVILWNVBQOEA-UHFFFAOYSA-N    		 COc1ccc(CC(=O)Nc2cccc(Cl)c2)cc1; N(C(Cc1
    ccc(cc1)OC)=O)c2cccc(c2)Cl; COc1ccc(cc1)
    CC(=O)Nc2cccc(c2)Cl    		 N-(3-chlorophenyl)-2-(4-methoxyphenyl)acetamide
    21896
    H2K
    ZINC000043059096    		 1 C16 H15 Cl N6 O2 InChI=1S/C16H15ClN6O2/c17
    -10-1-2-14(25-12-3-4-19-8
    -12)13(5-10)22-16(24)23-1
    5-9-20-11(6-18)7-21-15/h1
    -2,5,7,9,12,19H,3-4,8H2,(
    H2,21,22,23,24)/t12-/m1/s
    1;
    XWBVWQBBHHJLKT-GFCCVEGCSA-N    		 c1cc(c(cc1Cl)NC(=O)Nc2cnc(cn2)C#N)O[C@@H
    ]3CCNC3; Clc1ccc(O[CH]2CCNC2)c(NC(=O)Nc3
    cnc(cn3)C#N)c1; Clc1ccc(O[C@@H]2CCNC2)c(
    NC(=O)Nc3cnc(cn3)C#N)c1; c1cc(c(cc1Cl)NC
    (=O)Nc2cnc(cn2)C#N)OC3CCNC3; N#Cc1ncc(nc
    1)NC(=O)Nc3cc(Cl)ccc3OC2CCNC2    		 1-{5-chloro-2-[(3R)-pyrrolidin-3-yloxy]phenyl}-3-(5-cyanopyrazin-2-yl)urea
    21897
    H2L
    ZINC000003989251    		 1 C20 H19 N5 O3 S2 InChI=1S/C20H19N5O3S2/c26
    -19(25-20-21-10-11-29-20)
    24-15-4-3-5-16(12-15)30(2
    7,28)23-9-8-14-13-22-18-7
    -2-1-6-17(14)18/h1-7,10-1
    3,22-23H,8-9H2,(H2,21,24,
    25,26);
    NYYVMDXWTXBRNW-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c[nH]2)CCNS(=O)(=O)c3cccc(c
    3)NC(=O)Nc4nccs4; O=C(Nc1sccn1)Nc2cccc(c
    2)[S](=O)(=O)NCCc3c[nH]c4ccccc34    		 1-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]-3-(1,3-thiazol-2-yl)urea
    21898
    H2M    		 1 C17 H12 F3 N O InChI=1S/C17H12F3NO/c18-1
    7(19,20)13-6-3-5-12(11-13
    )14-7-1-2-8-15(14)21-10-4
    -9-16(21)22/h1-8,10-11H,9
    H2;
    AIIYIYPODZMVSU-UHFFFAOYSA-N    		 c1ccc(c(c1)c2cccc(c2)C(F)(F)F)N3C=CCC3=O
    ; FC(F)(F)c1cccc(c1)c2ccccc2N3C=CCC3=O;
    c2(N1C(=O)CC=C1)ccccc2c3cccc(c3)C(F)(F)F    		 1-[3'-(trifluoromethyl)[1,1'-biphenyl]-2-yl]-1,3-dihydro-2H-pyrrol-2-one
    21899
    H2N
    CHEMBL4519798    		 1 C16 H19 F N2 O7 S InChI=1S/C16H19FN2O7S/c1-
    16(14(20)18-22,27(3,23)24
    )6-7-19-9-13(26-15(19)21)
    11-5-4-10(25-2)8-12(11)17
    /h4-5,8-9,22H,6-7H2,1-3H3
    ,(H,18,20)/t16-/m1/s1;
    ARJXRYFNKZIMJA-MRXNPFEDSA-N    		 C[C@@](CCN1C=C(OC1=O)c2ccc(cc2F)OC)(C(=O
    )NO)S(=O)(=O)C; COc1ccc(c(F)c1)C2=CN(CC[
    C@](C)(C(=O)NO)[S](C)(=O)=O)C(=O)O2; CC(
    CCN1C=C(OC1=O)c2ccc(cc2F)OC)(C(=O)NO)S(=
    O)(=O)C; COc1ccc(c(F)c1)C2=CN(CC[C](C)(C
    (=O)NO)[S](C)(=O)=O)C(=O)O2    		 (2~{R})-4-[5-(2-fluoranyl-4-methoxy-phenyl)-2-oxidanylidene-1,3-oxazol-3-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide
    21900
    H2P
    DB04195    		 1 C7 H15 O9 P InChI=1S/C7H15O9P/c1-7(16
    -17(12,13)14)6(11)5(10)4(
    9)3(2-8)15-7/h3-6,8-11H,2
    H2,1H3,(H2,12,13,14)/t3-,
    4-,5+,6-,7-/m1/s1;
    QZBAZODTRUGOQS-XUUWZHRGSA-N    		 C[C@@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]
    1O)O[P](O)(O)=O; C[C]1(O[CH](CO)[CH](O)[
    CH](O)[CH]1O)O[P](O)(O)=O; CC1(C(C(C(C(O
    1)CO)O)O)O)OP(=O)(O)O; O=P(OC1(OC(C(O)C(
    O)C1O)CO)C)(O)O; C[C@]1([C@@H]([C@H]([C@
    @H]([C@H](O1)CO)O)O)O)OP(=O)(O)O    		 1-deoxy-2-O-phosphono-alpha-D-gluco-hept-2-ulopyranose;
    HEPTULOSE-2-PHOSPHATE;
    1-deoxy-2-O-phosphono-alpha-D-gluco-hept-2-ulose;
    1-deoxy-2-O-phosphono-D-gluco-hept-2-ulose;
    1-deoxy-2-O-phosphono-gluco-hept-2-ulose
    21901
    H2Q
    CHEMBL4448404    		 1 C20 H23 N3 O6 S InChI=1S/C20H23N3O6S/c1-1
    9(17(25)21-27,30(2,28)29)
    9-10-22-13-16-11-15(12-23
    (16)18(22)26)5-3-4-6-20(1
    4-24)7-8-20/h11-12,24,27H
    ,7-10,13-14H2,1-2H3,(H,21
    ,25)/t19-/m1/s1;
    ROJCZRUQKASCDT-LJQANCHMSA-N    		 C[C](CCN1Cc2cc(cn2C1=O)C#CC#CC3(CO)CC3)(
    C(=O)NO)[S](C)(=O)=O; CC(CCN1Cc2cc(cn2C1
    =O)C#CC#CC3(CC3)CO)(C(=O)NO)S(=O)(=O)C;
    C[C@@](CCN1Cc2cc(cn2C1=O)C#CC#CC3(CC3)CO
    )(C(=O)NO)S(=O)(=O)C; C[C@@](CCN1Cc2cc(c
    n2C1=O)C#CC#CC3(CO)CC3)(C(=O)NO)[S](C)(=
    O)=O    		 (2~{R})-4-[6-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide
    21902
    H2R
    CHEMBL1651524
    ZINC000043205344    		 1 C24 H23 F3 N4 O2 InChI=1S/C24H23F3N4O2/c25
    -24(26,27)19-6-7-22(29-15
    -19)33-21-5-1-3-18(14-21)
    13-17-8-11-31(12-9-17)23(
    32)30-20-4-2-10-28-16-20/
    h1-7,10,14-17H,8-9,11-13H
    2,(H,30,32);
    NBOJHRYUGLRASX-UHFFFAOYSA-N    		 c1cc(cc(c1)Oc2ccc(cn2)C(F)(F)F)CC3CCN(CC
    3)C(=O)Nc4cccnc4; FC(F)(F)c1ccc(Oc2cccc(
    CC3CCN(CC3)C(=O)Nc4cccnc4)c2)nc1    		 N-pyridin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]piperidine-1-carboxamide
    21903
    H2S
    CHEMBL1200739    		 5 H2 S InChI=1S/H2S/h1H2;
    RWSOTUBLDIXVET-UHFFFAOYSA-N    		 S HYDROSULFURIC ACID;
    HYDROGEN SULFIDE
    21904
    H2T    		 4 C29 H30 Cl N7 O InChI=1S/C29H30ClN7O/c1-5
    -24(38)36-14-29(15-36)10-
    20(11-29)37-17(3)25(26-21
    -13-31-33-22(21)8-16(2)27
    (26)30)28(34-37)18-6-7-23
    -19(9-18)12-32-35(23)4/h6
    -9,12-13,20H,5,10-11,14-1
    5H2,1-4H3,(H,31,33);
    LQNLTKXYDGIQNW-UHFFFAOYSA-N    		 CCC(=O)N1CC2(CC(C2)n3nc(c4ccc5n(C)ncc5c4
    )c(c3C)c6c(Cl)c(C)cc7[nH]ncc67)C1; CCC(=
    O)N1CC2(C1)CC(C2)n3c(c(c(n3)c4ccc5c(c4)c
    nn5C)c6c7cn[nH]c7cc(c6Cl)C)C    		 1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one
    21905
    H2U    		 49 C9 H15 N2 O9 P InChI=1S/C9H15N2O9P/c12-5
    -1-2-11(9(15)10-5)8-7(14)
    6(13)4(20-8)3-19-21(16,17
    )18/h4,6-8,13-14H,1-3H2,(
    H,10,12,15)(H2,16,17,18)/
    t4-,6-,7-,8-/m1/s1;
    NBWDKGJHOHJBRJ-XVFCMESISA-N    		 C1CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O
    )O; C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H](
    [C@H](O2)COP(=O)(O)O)O)O; O[C@H]1[C@@H](
    O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2CCC(=O)
    NC2=O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(
    O)=O)N2CCC(=O)NC2=O; O=C1N(CCC(=O)N1)C2O
    C(C(O)C2O)COP(=O)(O)O    		 5,6-DIHYDROURIDINE-5'-MONOPHOSPHATE
    21906
    H2V
    ZINC000098208980    		 1 C13 H26 N3 O8 P S InChI=1S/C13H26N3O8PS/c1-
    13(2,8-24-25(21,22)23)11(
    19)12(20)16-4-3-9(17)15-5
    -6-26-10(18)7-14/h11,19H,
    3-8,14H2,1-2H3,(H,15,17)(
    H,16,20)(H2,21,22,23)/t11
    -/m1/s1;
    CGYKHWUDQZHKBD-LLVKDONJSA-N    		 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=
    O)CN)O; CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)
    NCCC(=O)NCCSC(=O)CN; CC(C)(CO[P](O)(O)=O
    )[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CN; O=C(S
    CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)C
    N    		 S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] aminoethanethioate;
    S-glycyl-4'-phosphopantetheine
    21907
    H2W
    ZINC000146090602    		 2 C15 H9 Cl F N O InChI=1S/C15H9ClFNO/c16-1
    0-6-4-9(5-7-10)14-8-12-11
    (15(19)18-14)2-1-3-13(12)
    17/h1-8H,(H,18,19);
    YSBUWGJBGQCVAY-UHFFFAOYSA-N    		 Fc1cccc2C(=O)NC(=Cc12)c3ccc(Cl)cc3; Clc3
    ccc(C2=Cc1c(cccc1F)C(=O)N2)cc3; c1cc2c(c
    (c1)F)C=C(NC2=O)c3ccc(cc3)Cl    		 3-(4-chlorophenyl)-5-fluoroisoquinolin-1(2H)-one
    21908
    H2X    		 2 C19 H23 Br N2 O2 InChI=1S/C19H23BrN2O2/c1-
    13(14-6-5-7-17(11-14)24-4
    )22-19(2,3)21-12-15-10-16
    (20)8-9-18(15)23/h5-11,21
    ,23H,12H2,1-4H3/b22-13+;
    KYCOBMQFSPNZHT-LPYMAVHISA-N    		 C/C(=N\C(C)(C)NCc1cc(ccc1O)Br)/c2cccc(c2
    )OC; CC(=NC(C)(C)NCc1cc(ccc1O)Br)c2cccc(
    c2)OC; COc1cccc(c1)C(C)=NC(C)(C)NCc2cc(B
    r)ccc2O    		 4-bromanyl-2-[[2-[(E)-1-(3-methoxyphenyl)ethylideneamino]propan-2-ylamino]methyl]phenol
    21909
    H2Y
    CHEMBL1894393
    ZINC000000304658    		 1 C14 H14 N2 O2 InChI=1S/C14H14N2O2/c1-18
    -13-6-4-11(5-7-13)9-14(17
    )16-12-3-2-8-15-10-12/h2-
    8,10H,9H2,1H3,(H,16,17);
    MQUBBMQYRRRRDN-UHFFFAOYSA-N    		 COc1ccc(cc1)CC(=O)Nc2cccnc2; COc1ccc(CC(
    =O)Nc2cccnc2)cc1; N(C(Cc1ccc(OC)cc1)=O)c
    2cnccc2    		 2-(4-methoxyphenyl)-N-(pyridin-3-yl)acetamide
    21910
    H2Z
    CHEMBL4572056    		 2 C25 H30 N4 O6 S InChI=1S/C25H30N4O6S/c1-2
    5(23(30)26-32,36(2,33)34)
    9-10-28-18-22-15-21(17-29
    (22)24(28)31)8-5-19-3-6-2
    0(7-4-19)16-27-11-13-35-1
    4-12-27/h3-4,6-7,15,17,32
    H,9-14,16,18H2,1-2H3,(H,2
    6,30)/t25-/m1/s1;
    HKFPYIZPYVWIPB-RUZDIDTESA-N    		 CC(CCN1Cc2cc(cn2C1=O)C#Cc3ccc(cc3)CN4CCO
    CC4)(C(=O)NO)S(=O)(=O)C; C[C@@](CCN1Cc2c
    c(cn2C1=O)C#Cc3ccc(cc3)CN4CCOCC4)(C(=O)N
    O)S(=O)(=O)C; C[C](CCN1Cc2cc(cn2C1=O)C#C
    c3ccc(CN4CCOCC4)cc3)(C(=O)NO)[S](C)(=O)=
    O; C[C@@](CCN1Cc2cc(cn2C1=O)C#Cc3ccc(CN4
    CCOCC4)cc3)(C(=O)NO)[S](C)(=O)=O    		 (2~{R})-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-~{N}-oxidanyl-butanamide
    21911
    H30
    CHEMBL5266889    		 2 C19 H25 N3 O InChI=1S/C19H25N3O/c1-22-
    9-3-5-13(6-10-22)14-11-16
    -15(12-17(14)23-2)19(7-4-
    8-19)18(20)21-16/h6,11-12
    H,3-5,7-10H2,1-2H3,(H2,20
    ,21);
    VMVRYCYPSDCNEH-UHFFFAOYSA-N    		 CN1CCCC(=CC1)c2cc3c(cc2OC)C4(CCC4)C(=N3)
    N; COc1cc2c(cc1C3=CCN(C)CCC3)N=C(N)C24CC
    C4    		 5'-methoxy-6'-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)spiro[cyclobutane-1,3'-indole]-2'-amine
    21912
    H31    		 1 C17 H17 N O InChI=1S/C17H17NO/c1-13-8
    -10-14(11-9-13)15-5-2-3-6
    -16(15)18-12-4-7-17(18)19
    /h2-3,5-6,8-11H,4,7,12H2,
    1H3;
    YEVWXVKNDBSTQP-UHFFFAOYSA-N    		 c1(ccc(cc1)C)c3c(N2CCCC2=O)cccc3; Cc1ccc
    (cc1)c2ccccc2N3CCCC3=O    		 1-(4'-methyl[1,1'-biphenyl]-2-yl)pyrrolidin-2-one
    21913
    H32
    ZINC000584905607    		 1 C15 H10 F N O4 InChI=1S/C15H10FNO4/c16-1
    1-6-9(4-5-12(11)18)17-7-8
    -2-1-3-10(15(20)21)13(8)1
    4(17)19/h1-6,18H,7H2,(H,2
    0,21);
    KXNOWKVHICTJLR-UHFFFAOYSA-N    		 OC(=O)c1cccc2CN(C(=O)c12)c3ccc(O)c(F)c3;
    c1cc2c(c(c1)C(=O)O)C(=O)N(C2)c3ccc(c(c3
    )F)O    		 2-(3-fluoranyl-4-oxidanyl-phenyl)-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid
    21914
    H33
    CHEMBL88611
    DB14132
    ZINC000100018165    		 1 C7 H7 Cl N4 O2 InChI=1S/C7H7ClN4O2/c1-11
    -4-3(9-6(8)10-4)5(13)12(2
    )7(11)14/h1-2H3,(H,9,10);
    RYIGNEOBDRVTHA-UHFFFAOYSA-N    		 CN1c2c([nH]c(n2)Cl)C(=O)N(C1=O)C; O=C2N(
    c1nc(Cl)nc1C(=O)N2C)C; CN1C(=O)N(C)c2nc(
    Cl)[nH]c2C1=O    		 8-CHLORO-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
    21915
    H34
    ZINC000095920795    		 4 C23 H26 Cl N5 O InChI=1S/C23H26ClN5O/c24-
    17-4-5-19-20(11-17)26-21-
    10-15-7-14(8-16(9-15)22(2
    1)23(19)25)3-1-2-6-29-12-
    18(13-30)27-28-29/h4-5,7,
    11-12,15-16,30H,1-3,6,8-1
    0,13H2,(H2,25,26)/t15-,16
    +/m0/s1;
    MHMXFYDLGYPRNA-JKSUJKDBSA-N    		 Nc1c2ccc(Cl)cc2nc3C[C@@H]4C[C@@H](CC(=C4
    )CCCCn5cc(CO)nn5)c13; Clc2ccc1c(N)c4c(nc
    1c2)CC5C=C(CCCCn3nnc(c3)CO)CC4C5; Nc1c2c
    cc(Cl)cc2nc3C[CH]4C[CH](CC(=C4)CCCCn5cc(
    CO)nn5)c13; c1cc2c(cc1Cl)nc3c(c2N)[C@H]4
    C[C@@H](C3)C=C(C4)CCCCn5cc(nn5)CO; c1cc2
    c(cc1Cl)nc3c(c2N)C4CC(C3)C=C(C4)CCCCn5cc
    (nn5)CO    		 (1-{4-[(7S,11S)-12-AMINO-3-CHLORO-6,7,10,11-TETRAHYDRO-7,11-METHANOCYCLOOCTA[B]QUINOLIN-9-YL]BUTYL}-1H-1,2,3-TRIAZOL-4-YL)METHANOL
    21916
    H35
    CHEMBL228792
    DB11336
    ZINC000000001601    		 11 C10 H9 N5 O InChI=1S/C10H9N5O/c1-2-7(
    16-3-1)4-11-9-8-10(13-5-1
    2-8)15-6-14-9/h1-3,5-6H,4
    H2,(H2,11,12,13,14,15);
    QANMHLXAZMSUEX-UHFFFAOYSA-N    		 C(Nc1ncnc2nc[nH]c12)c3occc3; n2c(NCc1occ
    c1)c3ncnc3nc2; c1cc(oc1)CNc2c3c(nc[nH]3)
    ncn2    		 N-(FURAN-2-YLMETHYL)-7H-PURIN-6-AMINE
    21917
    H36
    CHEMBL3128243
    ZINC000098208982    		 3 C24 H22 N4 O2 S2 InChI=1S/C24H22N4O2S2/c25
    -23(21-9-3-13-31-21)27-17
    -5-1-7-19(15-17)29-11-12-
    30-20-8-2-6-18(16-20)28-2
    4(26)22-10-4-14-32-22/h1-
    10,13-16H,11-12H2,(H2,25,
    27)(H2,26,28);
    FJVFGYSUSVNZDG-UHFFFAOYSA-N    		 N=C(Nc1cccc(OCCOc2cccc(NC(=N)c3sccc3)c2)
    c1)c4sccc4; s1cccc1C(=[N@H])Nc4cccc(OCCO
    c3cc(NC(=[N@H])c2sccc2)ccc3)c4; c1cc(cc(
    c1)OCCOc2cccc(c2)NC(=N)c3cccs3)NC(=N)c4c
    ccs4; [H]/N=C(\Nc1cc(ccc1)OCCOc2cc(ccc2)
    N/C(=N/[H])/c3sccc3)/c4sccc4    		 N,N'-[ethane-1,2-diylbis(oxybenzene-3,1-diyl)]dithiophene-2-carboximidamide
    21918
    H37
    ZINC000013551978    		 3 C25 H33 Cl N6 O3 InChI=1S/C25H33ClN6O3/c26
    -16-22(33)20(12-7-13-30-2
    5(28)29)31-24(35)21(15-18
    -10-5-2-6-11-18)32-23(34)
    19(27)14-17-8-3-1-4-9-17/
    h1-6,8-11,19-21H,7,12-16,
    27H2,(H,31,35)(H,32,34)(H
    4,28,29,30)/t19-,20+,21+/
    m1/s1;
    PJFSUJMJVYGASC-HKBOAZHASA-N    		 ClCC(=O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc
    2ccccc2)CCCNC(=[N@H])N; c1ccc(cc1)CC(C(=
    O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=N)N)C(=O)C
    Cl)N; [H]/N=C(\N)/NCCC[C@@H](C(=O)CCl)NC
    (=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2cccc
    c2)N; N[CH](Cc1ccccc1)C(=O)N[CH](Cc2cccc
    c2)C(=O)N[CH](CCCNC(N)=N)C(=O)CCl; N[C@H
    ](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)
    N[C@@H](CCCNC(N)=N)C(=O)CCl    		 D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-phenylalaninamide;
    FFRCK
    21919
    H38
    CHEMBL3125050
    ZINC000098208983    		 2 C22 H18 N4 S2 InChI=1S/C22H18N4S2/c23-2
    1(19-9-3-11-27-19)25-17-7
    -1-5-15(13-17)16-6-2-8-18
    (14-16)26-22(24)20-10-4-1
    2-28-20/h1-14H,(H2,23,25)
    (H2,24,26);
    ACHJMDNIBGAZJH-UHFFFAOYSA-N    		 [H]/N=C(\Nc1cc(ccc1)c2cc(ccc2)N/C(=N/[H]
    )/c3sccc3)/c4sccc4; s1cccc1C(=[N@H])Nc2c
    ccc(c2)c3cc(ccc3)NC(=[N@H])c4sccc4; c1cc
    (cc(c1)NC(=N)c2cccs2)c3cccc(c3)NC(=N)c4c
    ccs4; N=C(Nc1cccc(c1)c2cccc(NC(=N)c3sccc
    3)c2)c4sccc4    		 N,N'-biphenyl-3,3'-diyldithiophene-2-carboximidamide
    21920
    H39
    ZINC000095920999    		 2 C21 H26 N2 O5 InChI=1S/C21H26N2O5/c1-13
    (2)7-15(11-23-18(24)9-14-
    5-6-22-10-14)8-16-3-4-17-
    20(28-12-27-17)19(16)21(2
    5)26/h3-6,10,13,15,22H,7-
    9,11-12H2,1-2H3,(H,23,24)
    (H,25,26)/t15-/m0/s1;
    NTYRVXHMFKAXSQ-HNNXBMFYSA-N    		 CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc
    3cc[nH]c3; O=C(O)c1c(ccc2OCOc12)CC(CC(C)
    C)CNC(=O)Cc3ccnc3; CC(C)C[CH](CNC(=O)Cc1
    c[nH]cc1)Cc2ccc3OCOc3c2C(O)=O; CC(C)C[C@
    @H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3cc[
    nH]c3; CC(C)C[C@H](CNC(=O)Cc1c[nH]cc1)Cc
    2ccc3OCOc3c2C(O)=O    		 5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid
    21921
    H3A
    ZINC000003548349    		 1 C15 H14 Cl N O2 InChI=1S/C15H14ClNO2/c1-1
    9-14-7-2-4-11(8-14)9-15(1
    8)17-13-6-3-5-12(16)10-13
    /h2-8,10H,9H2,1H3,(H,17,1
    8);
    NQDLKNWLTCKGFR-UHFFFAOYSA-N    		 COc1cccc(CC(=O)Nc2cccc(Cl)c2)c1; N(C(Cc1
    cccc(c1)OC)=O)c2cccc(c2)Cl; COc1cccc(c1)
    CC(=O)Nc2cccc(c2)Cl    		 N-(3-chlorophenyl)-2-(3-methoxyphenyl)acetamide
    21922
    H3B
    ZINC000169748302    		 1 C6 H16 O3 S Si InChI=1S/C6H16O3SSi/c1-11
    (2,3)6-4-5-10(7,8)9/h4-6H
    2,1-3H3,(H,7,8,9);
    TVZRAEYQIKYCPH-UHFFFAOYSA-N    		 C[Si](C)(C)CCC[S](O)(=O)=O; C[Si](C)(C)C
    CCS(=O)(=O)O    		 3-trimethylsilylpropane-1-sulfonic acid
    21923
    H3C
    CHEMBL3916243
    DB15307    		 1 C18 H14 F N5 O S InChI=1S/C18H14FN5OS/c1-1
    8(6-7-26-17(21)24-18)13-8
    -12(3-4-14(13)19)23-16(25
    )15-5-2-11(9-20)10-22-15/
    h2-8,10H,1H3,(H2,21,24)(H
    ,23,25)/t18-/m0/s1;
    VLLFGVHGKLDDLW-SFHVURJKSA-N    		 C[C@]1(C=CSC(=N1)N)c2cc(ccc2F)NC(=O)c3cc
    c(cn3)C#N; C[C@]1(C=CSC(=N1)N)c2cc(NC(=O
    )c3ccc(cn3)C#N)ccc2F; C[C]1(C=CSC(=N1)N)
    c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F; CC1(C=CS
    C(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N    		 N-[3-[(4S)-2-azanyl-4-methyl-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide
    21924
    H3D    		 1 C15 H19 N O3 InChI=1S/C15H19NO3/c1-11(
    17)16-15(6-2-3-7-15)12-4-
    5-13-14(10-12)19-9-8-18-1
    3/h4-5,10H,2-3,6-9H2,1H3,
    (H,16,17);
    RVYUUTVAMYXICP-UHFFFAOYSA-N    		 CC(=O)NC1(CCCC1)c2ccc3OCCOc3c2; C3C(c1cc
    2c(cc1)OCCO2)(NC(=O)C)CCC3; CC(=O)NC1(CC
    CC1)c2ccc3c(c2)OCCO3    		 N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide
    21925
    H3E    		 1 C21 H17 N5 O InChI=1S/C21H17N5O/c1-25-
    12-17(10-22-25)19-7-8-20-
    21(24-19)18(14-27-20)16-9
    -23-26(13-16)11-15-5-3-2-
    4-6-15/h2-10,12-14H,11H2,
    1H3;
    IAJZCWZPVNGTMZ-UHFFFAOYSA-N    		 Cn1cc(cn1)c2ccc3c(n2)c(co3)c4cnn(c4)Cc5c
    cccc5; Cn1cc(cn1)c2ccc3occ(c4cnn(Cc5cccc
    c5)c4)c3n2    		 5-(1-methylpyrazol-4-yl)-3-[1-(phenylmethyl)pyrazol-4-yl]furo[3,2-b]pyridine
    21926
    H3F
    ZINC000009294040    		 1 C24 H28 F3 N3 O3 InChI=1S/C24H28F3N3O3/c1-
    14-11-20(32-4)30-22-18(29
    -15(2)7-6-10-28)13-19(31-
    3)23(21(14)22)33-17-9-5-8
    -16(12-17)24(25,26)27/h5,
    8-9,11-13,15,29H,6-7,10,2
    8H2,1-4H3/t15-/m0/s1;
    LBHLFPGPEGDCJG-HNNXBMFYSA-N    		 Cc1cc(nc2c1c(c(cc2N[C@@H](C)CCCN)OC)Oc3c
    ccc(c3)C(F)(F)F)OC; COc1cc(C)c2c(Oc3cccc
    (c3)C(F)(F)F)c(OC)cc(N[C@@H](C)CCCN)c2n1
    ; Cc1cc(nc2c1c(c(cc2NC(C)CCCN)OC)Oc3cccc
    (c3)C(F)(F)F)OC; COc1cc(C)c2c(Oc3cccc(c3
    )C(F)(F)F)c(OC)cc(N[CH](C)CCCN)c2n1    		 Tafenoquine;
    (4S)-N4-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
    21927
    H3G
    CHEMBL1978385
    ZINC000000346025    		 1 C16 H23 N O InChI=1S/C16H23NO/c1-16(2
    ,3)14-9-11-17(12-10-14)15
    (18)13-7-5-4-6-8-13/h4-8,
    14H,9-12H2,1-3H3;
    UVPFTRNYXLMKBI-UHFFFAOYSA-N    		 N1(CCC(CC1)C(C)(C)C)C(=O)c2ccccc2; CC(C)
    (C)C1CCN(CC1)C(=O)c2ccccc2    		 (4-tert-butylpiperidin-1-yl)(phenyl)methanone
    21928
    H3H    		 3 C20 H19 N3 O2 InChI=1S/C20H19N3O2/c1-13
    (2)25-16-6-4-5-14(9-16)17
    -12-24-19-8-7-18(22-20(17
    )19)15-10-21-23(3)11-15/h
    4-13H,1-3H3;
    QSJHQGFGDSZWSD-UHFFFAOYSA-N    		 CC(C)Oc1cccc(c1)c2coc3ccc(nc23)c4cnn(C)c
    4; CC(C)Oc1cccc(c1)c2coc3c2nc(cc3)c4cnn(
    c4)C    		 5-(1-methylpyrazol-4-yl)-3-(3-propan-2-yloxyphenyl)furo[3,2-b]pyridine
    21929
    H3I    		 1 C20 H24 N12 O6 InChI=1S/C20H24N12O6/c21-
    8(19(35)36)1-2-31(20(37)3
    0-16-11-15(25-4-23-11)26-
    6-27-16)3-9-12(33)13(34)1
    8(38-9)32-7-29-10-14(22)2
    4-5-28-17(10)32/h4-9,12-1
    3,18,33-34H,1-3,21H2,(H,3
    5,36)(H2,22,24,28)(H2,23,
    25,26,27,30,37)/t8-,9+,12
    -,13?,18+/m0/s1;
    OORXHLVXCSLOBF-WXSQNYJTSA-N    		 c1[nH]c2c(n1)ncnc2NC(=O)N(CCC(C(=O)O)N)C
    C3C(C(C(O3)n4cnc5c4ncnc5N)O)O; N[CH](CCN
    (C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncn
    c23)C(=O)Nc4ncnc5nc[nH]c45)C(O)=O; N[C@@
    H](CCN(C[C@H]1O[C@H]([C@@H](O)[C@H]1O)n2
    cnc3c(N)ncnc23)C(=O)Nc4ncnc5nc[nH]c45)C(
    O)=O; c1[nH]c2c(n1)ncnc2NC(=O)N(CC[C@@H]
    (C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)
    n4cnc5c4ncnc5N)O)O    		 (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(7~{H}-purin-6-ylcarbamoyl)amino]-2-azanyl-butanoic acid
    21930
    H3J    		 1 C11 H9 N O2 InChI=1S/C11H9NO2/c1-8-4-
    5-10(13)11(8)14-9-3-2-6-1
    2-7-9/h2-7H,1H3;
    OXHUSRBHFWQZGQ-UHFFFAOYSA-N    		 CC1=C(C(=O)C=C1)Oc2cccnc2; CC1=C(Oc2cccn
    c2)C(=O)C=C1; n2cccc(OC=1C(C=CC=1C)=O)c2    		 3-methyl-2-[(pyridin-3-yl)oxy]cyclopenta-2,4-dien-1-one
    21931
    H3K
    ZINC000042924004    		 1 C17 H17 Br N6 O2 InChI=1S/C17H17BrN6O2/c18
    -11-3-4-15(24-5-1-2-13(25
    )10-24)14(6-11)22-17(26)2
    3-16-9-20-12(7-19)8-21-16
    /h3-4,6,8-9,13,25H,1-2,5,
    10H2,(H2,21,22,23,26)/t13
    -/m1/s1;
    BBKALDDXSCLMBB-CYBMUJFWSA-N    		 c1cc(c(cc1Br)NC(=O)Nc2cnc(cn2)C#N)N3CCC[
    C@H](C3)O; c1cc(c(cc1Br)NC(=O)Nc2cnc(cn2
    )C#N)N3CCCC(C3)O; O[CH]1CCCN(C1)c2ccc(Br
    )cc2NC(=O)Nc3cnc(cn3)C#N; O[C@@H]1CCCN(C
    1)c2ccc(Br)cc2NC(=O)Nc3cnc(cn3)C#N; N#Cc
    1ncc(nc1)NC(=O)Nc2cc(Br)ccc2N3CCCC(O)C3    		 1-{5-bromo-2-[(3R)-3-hydroxypiperidin-1-yl]phenyl}-3-(5-cyanopyrazin-2-yl)urea
    21932
    H3L
    ZINC000042383647    		 1 C5 H10 N4 InChI=1S/C5H10N4/c1-4(6)5
    -7-3-8-9(5)2/h3-4H,6H2,1-
    2H3/t4-/m0/s1;
    OCXIKYJPCILJLE-BYPYZUCNSA-N    		 CC(c1ncnn1C)N; C[C@@H](c1ncnn1C)N; C[C@H
    ](N)c1ncnn1C; C[CH](N)c1ncnn1C    		 (1S)-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine
    21933
    H3M
    ZINC000014490248    		 2 C5 H6 O3 InChI=1S/C5H6O3/c1-3-2-4(
    6)8-5(3)7/h2,4,6H,1H3/t4-
    /m1/s1;
    HQIZYPQNJWENRT-SCSAIBSYSA-N    		 CC1=C[CH](O)OC1=O; CC1=CC(OC1=O)O; CC1=C
    [C@@H](OC1=O)O; O=C1OC(O)C=C1C; CC1=C[C@
    H](O)OC1=O    		 (5R)-5-hydroxy-3-methylfuran-2(5H)-one
    21934
    H3N
    CHEMBL4751637    		 1 C23 H17 N3 O2 InChI=1S/C23H17N3O2/c1-26
    -14-17(13-24-26)21-10-11-
    22-23(25-21)20(15-27-22)1
    6-6-5-9-19(12-16)28-18-7-
    3-2-4-8-18/h2-15H,1H3;
    RDHFKBABHOAOCH-UHFFFAOYSA-N    		 Cn1cc(cn1)c2ccc3c(n2)c(co3)c4cccc(c4)Oc5
    ccccc5; Cn1cc(cn1)c2ccc3occ(c4cccc(Oc5cc
    ccc5)c4)c3n2    		 5-(1-methylpyrazol-4-yl)-3-(3-phenoxyphenyl)furo[3,2-b]pyridine
    21935
    H3P
    CHEMBL496
    DB00756
    ZINC000001530968    		 8 C13 H6 Cl6 O2 InChI=1S/C13H6Cl6O2/c14-6
    -2-8(16)12(20)4(10(6)18)1
    -5-11(19)7(15)3-9(17)13(5
    )21/h2-3,20-21H,1H2;
    ACGUYXCXAPNIKK-UHFFFAOYSA-N    		 Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c
    2Cl; c1c(c(c(c(c1Cl)Cl)Cc2c(c(cc(c2Cl)Cl
    )Cl)O)O)Cl; Clc1c(c(O)c(Cl)cc1Cl)Cc2c(O)
    c(Cl)cc(Cl)c2Cl    		 2,2'-methanediylbis(3,4,6-trichlorophenol)
    21936
    H3Q    		 3 C21 H19 N3 O InChI=1S/C21H19N3O/c1-24-
    12-17(11-22-24)19-8-9-20-
    21(23-19)18(13-25-20)16-7
    -3-6-15(10-16)14-4-2-5-14
    /h3,6-14H,2,4-5H2,1H3;
    DDWOGFZIVMALPO-UHFFFAOYSA-N    		 Cn1cc(cn1)c2ccc3c(n2)c(co3)c4cccc(c4)C5C
    CC5; Cn1cc(cn1)c2ccc3occ(c4cccc(c4)C5CCC
    5)c3n2    		 3-(3-cyclobutylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine
    21937
    H3R
    CHEMBL1411986
    ZINC000003832560    		 3 C10 H10 N2 InChI=1S/C10H10N2/c1-8-7-
    10(12-11-8)9-5-3-2-4-6-9/
    h2-7H,1H3,(H,11,12);
    QHRSESMSOJZMCO-UHFFFAOYSA-N    		 n2c(cc(c1ccccc1)n2)C; Cc1cc([nH]n1)c2ccc
    cc2    		 5-METHYL-3-PHENYL-1H-PYRAZOLE
    21938
    H3S    		 0 C12 H16 N O16 S2 InChI=1S/C12H19NO16S2/c14
    -2-5-9(7(16)6(11(19)26-5)
    13-30(20,21)22)28-12-8(29
    -31(23,24)25)3(15)1-4(27-
    12)10(17)18/h1,3,5-9,11-1
    6,19H,2H2,(H,17,18)(H,20,
    21,22)(H,23,24,25)/p-3/t3
    -,5+,6+,7+,8+,9+,11-,12-/
    m0/s1;
    GSYQGRODWXMUOO-GYBHJADLSA-K    		 OC[CH]1O[CH](O)[CH](N[S]([O-])(=O)=O)[CH
    ](O)[CH]1O[CH]2OC(=C[CH](O)[CH]2O[S]([O-
    ])(=O)=O)C([O-])=O; C1=C(O[C@H]([C@@H]([
    C@H]1O)OS(=O)(=O)[O-])O[C@@H]2[C@H](O[C@
    @H]([C@@H]([C@H]2O)NS(=O)(=O)[O-])O)CO)C
    (=O)[O-]; OC[C@H]1O[C@H](O)[C@H](N[S]([O
    -])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]2OC(=C[
    C@H](O)[C@H]2O[S]([O-])(=O)=O)C([O-])=O;
    [O-]S(=O)(=O)OC2C(O)C=C(OC2OC1C(OC(O)C(
    NS([O-])(=O)=O)C1O)CO)C([O-])=O; C1=C(OC
    (C(C1O)OS(=O)(=O)[O-])OC2C(OC(C(C2O)NS(=
    O)(=O)[O-])O)CO)C(=O)[O-]    		 HEPARIN DISACCHARIDE III-S
    21939
    H3T    		 1 C39 H75 O10 P InChI=1S/C39H75O10P/c1-3-
    5-7-9-10-11-12-13-14-15-1
    6-19-23-27-38(42)46-32-37
    (33-48-50(44,45)47-31-36(
    41)30-40)49-39(43)28-24-2
    0-17-18-22-26-35-29-34(35
    )25-21-8-6-4-2/h34-37,40-
    41H,3-33H2,1-2H3,(H,44,45
    )/t34-,35+,36-,37+/m0/s1;
    JWIOKCJPLNKYBQ-TWHRXLCVSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC
    [C@H](CO)O)OC(=O)CCCCCCC[C@@H]1C[C@@H]1C
    CCCCC; CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O
    )OCC(CO)O)OC(=O)CCCCCCCC1CC1CCCCCC; CCCC
    CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C
    @@H](O)CO)OC(=O)CCCCCCC[C@@H]1C[C@@H]1CC
    CCCC; CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O
    )(=O)OC[CH](O)CO)OC(=O)CCCCCCC[CH]1C[CH]
    1CCCCCC    		 Phospholipid PG(16:0/cy17:0)
    21940
    H3U
    CHEMBL2009384
    ZINC000082186151    		 2 C25 H21 N3 O11 S3 InChI=1S/C25H21N3O11S3/c1
    -13-5-6-15(10-20(13)28-24
    (29)14-3-2-4-16(26)9-14)2
    5(30)27-19-7-8-21(41(34,3
    5)36)18-11-17(40(31,32)33
    )12-22(23(18)19)42(37,38)
    39/h2-12H,26H2,1H3,(H,27,
    30)(H,28,29)(H,31,32,33)(
    H,34,35,36)(H,37,38,39);
    FWPDBHFZCRXISJ-UHFFFAOYSA-N    		 Cc1ccc(cc1NC(=O)c2cccc(N)c2)C(=O)Nc3ccc(
    c4cc(cc(c34)[S](O)(=O)=O)[S](O)(=O)=O)[S
    ](O)(=O)=O; Cc1ccc(cc1NC(=O)c2cccc(c2)N)
    C(=O)Nc3ccc(c4c3c(cc(c4)S(=O)(=O)O)S(=O)
    (=O)O)S(=O)(=O)O    		 8-(3-(3-aminobenzamido)-4-methylbenzamido)naphthalene-1,3,5-trisulfonic acid
    21941
    H3V
    ZINC000013746932    		 1 C11 H10 N2 O2 InChI=1S/C11H10N2O2/c14-1
    1(12-10-6-7-15-13-10)8-9-
    4-2-1-3-5-9/h1-7H,8H2,(H,
    12,13,14);
    SGBROXCJKREELC-UHFFFAOYSA-N    		 N(C(Cc1ccccc1)=O)c2ccon2; c1ccc(cc1)CC(=
    O)Nc2ccon2; O=C(Cc1ccccc1)Nc2ccon2    		 N-(1,2-oxazol-3-yl)-2-phenylacetamide
    21942
    H3W
    CHEMBL371077
    ZINC000000394751    		 2 C16 H18 O2 InChI=1S/C16H18O2/c1-3-16
    (2,12-4-8-14(17)9-5-12)13
    -6-10-15(18)11-7-13/h4-11
    ,17-18H,3H2,1-2H3;
    HTVITOHKHWFJKO-UHFFFAOYSA-N    		 CCC(C)(c1ccc(O)cc1)c2ccc(O)cc2; CCC(C)(c
    1ccc(cc1)O)c2ccc(cc2)O    		 bisphenol-B
    21943
    H3X
    CHEMBL3927053    		 3 C26 H38 O6 InChI=1S/C26H38O6/c1-14-9
    -10-17-23(4,5)31-18(27)11
    -12-25(17,7)26(14)13-24(6
    )16(3)19(22(29)30-8)20(28
    )15(2)21(24)32-26/h14,16-
    17,19H,9-13H2,1-8H3/t14-,
    16-,17-,19-,24+,25-,26-/m
    0/s1;
    GUSKPTPZRRTGAQ-IGZQQFENSA-N    		 COC(=O)[C@H]1[C@H](C)[C@@]2(C)C[C@]3(OC2
    =C(C)C1=O)[C@@H](C)CC[C@H]4C(C)(C)OC(=O)
    CC[C@]34C; COC(=O)[CH]1[CH](C)[C]2(C)C[C
    ]3(OC2=C(C)C1=O)[CH](C)CC[CH]4C(C)(C)OC(
    =O)CC[C]34C; CC1CCC2C(OC(=O)CCC2(C13CC4(
    C(C(C(=O)C(=C4O3)C)C(=O)OC)C)C)C)(C)C; C
    [C@H]1CC[C@@H]2[C@@]([C@]13C[C@@]4([C@H]
    ([C@@H](C(=O)C(=C4O3)C)C(=O)OC)C)C)(CCC(
    =O)OC2(C)C)C    		 methyl (3'~{a}~{R},4'~{S},5'~{S},5~{a}~{S},6~{S},7~{S},9~{a}~{R})-1,1,3'~{a},4',5~{a},7,7'-heptamethyl-3,6'-bis(oxidanylidene)spiro[4,5,7,8,9,9~{a}-hexahydrobenzo[c]oxepine-6,2'-4,5-dihydro-3~{H}-1-benzofuran]-5'-carboxylate
    21944
    H3Y    		 1 C15 H20 N2 O InChI=1S/C15H20N2O/c18-14
    -7-12(10-4-2-1-3-5-10)13-
    6-11-8-16-9-15(11,14)17-1
    3/h1-5,11-14,16-18H,6-9H2
    /t11-,12-,13-,14+,15+/m1/
    s1;
    WNBPFOXFPIFLPO-ZSAUSMIDSA-N    		 c1ccc(cc1)C2CC(C34CNCC3CC2N4)O; O[CH]1C[
    CH]([CH]2C[CH]3CNC[C]13N2)c4ccccc4; O[C@
    H]1C[C@@H]([C@H]2C[C@@H]3CNC[C@@]13N2)c4
    ccccc4; c1ccc(cc1)[C@H]2C[C@@H]([C@]34CN
    C[C@H]3C[C@H]2N4)O; N1C3CC2C1(CNC2)C(O)C
    C3c4ccccc4    		 (3aR,4S,6R,7R,8aR)-6-phenyloctahydro-1H-3a,7-epiminocyclohepta[c]pyrrol-4-ol
    21945
    H3Z
    CHEMBL29966
    ZINC000001577074    		 1 C9 H12 O InChI=1S/C9H12O/c1-7(2)8-
    3-5-9(10)6-4-8/h3-7,10H,1
    -2H3;
    YQUQWHNMBPIWGK-UHFFFAOYSA-N    		 CC(C)c1ccc(cc1)O; CC(C)c1ccc(O)cc1 4-propan-2-ylphenol
    21946
    H40    		 1 C16 H18 Br N3 O2 S InChI=1S/C16H18BrN3O2S/c1
    -2-16(22)19-11-3-5-12(6-4
    -11)23-13-9-14(17)20-15(1
    0-13)18-7-8-21/h3-6,9-10,
    21H,2,7-8H2,1H3,(H,18,20)
    (H,19,22);
    CBJBUQFOVDHMPS-UHFFFAOYSA-N    		 Brc1cc(Sc2ccc(NC(=O)CC)cc2)cc(NCCO)n1; C
    CC(=O)Nc1ccc(cc1)Sc2cc(nc(c2)Br)NCCO; CC
    C(=O)Nc1ccc(Sc2cc(Br)nc(NCCO)c2)cc1    		 ~{N}-[4-[2-bromanyl-6-(2-hydroxyethylamino)pyridin-4-yl]sulfanylphenyl]propanamide
    21947
    H41
    CHEMBL3818617
    ZINC000504786915    		 1 C22 H20 Cl2 F2 N6 O3 InChI=1S/C22H20Cl2F2N6O3/
    c1-2-31(19(34)11-33)18-10
    -32(30-20(18)13-6-7-16(23
    )17(24)8-13)22(28-12-27)2
    9-14-4-3-5-15(9-14)35-21(
    25)26/h3-9,18,21,33H,2,10
    -11H2,1H3,(H,28,29)/t18-/
    m0/s1;
    OTTJIRVZJJGFTK-SFHVURJKSA-N    		 CCN(C1CN(N=C1c2ccc(c(c2)Cl)Cl)C(=NC#N)Nc
    3cccc(c3)OC(F)F)C(=O)CO; CCN([C@H]1CN(N=
    C1c2ccc(c(c2)Cl)Cl)/C(=N/C#N)/Nc3cccc(c3
    )OC(F)F)C(=O)CO; CCN([CH]1CN(N=C1c2ccc(C
    l)c(Cl)c2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O
    )CO; CCN([C@H]1CN(N=C1c2ccc(Cl)c(Cl)c2)C
    (Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO    		 N-[1-(N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL)-3-(3,4-DICHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE
    21948
    H42
    ZINC000003861315    		 1 C10 H12 O InChI=1S/C10H12O/c11-10-6
    -5-8-3-1-2-4-9(8)7-10/h5-
    7,11H,1-4H2;
    UMKXSOXZAXIOPJ-UHFFFAOYSA-N    		 c1cc2c(cc1O)CCCC2; Oc1ccc2CCCCc2c1 5,6,7,8-tetrahydronaphthalen-2-ol
    21949
    H43
    CHEMBL4297621
    DB12388    		 4 C24 H26 N2 O2 InChI=1S/C24H26N2O2/c1-17
    (22-8-4-6-19-5-2-3-7-23(1
    9)22)25-20-13-14-26(16-20
    )21-11-9-18(10-12-21)15-2
    4(27)28/h2-12,17,20,25H,1
    3-16H2,1H3,(H,27,28)/t17-
    ,20+/m1/s1;
    RZNUIYPHQFXBAN-XLIONFOSSA-N    		 C[C@H](c1cccc2c1cccc2)N[C@H]3CCN(C3)c4cc
    c(cc4)CC(=O)O; C[C@@H](N[C@H]1CCN(C1)c2c
    cc(CC(O)=O)cc2)c3cccc4ccccc34; CC(c1cccc
    2c1cccc2)NC3CCN(C3)c4ccc(cc4)CC(=O)O; C[
    CH](N[CH]1CCN(C1)c2ccc(CC(O)=O)cc2)c3ccc
    c4ccccc34    		 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]ethanoic acid;
    Evocalcet
    21950
    H44
    CHEMBL3128246
    ZINC000098208984    		 4 C25 H25 N5 S2 InChI=1S/C25H25N5S2/c26-2
    4(22-6-2-14-31-22)29-20-1
    0-8-18(9-11-20)12-13-28-1
    7-19-4-1-5-21(16-19)30-25
    (27)23-7-3-15-32-23/h1-11
    ,14-16,28H,12-13,17H2,(H2
    ,26,29)(H2,27,30);
    RWYJTZOFPFOVAE-UHFFFAOYSA-N    		 N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3sccc3)c2)c
    c1)c4sccc4; [H]/N=C(/c1cccs1)\Nc2ccc(cc2
    )CCNCc3cccc(c3)N/C(=N/[H])/c4cccs4; c1cc
    (cc(c1)NC(=N)c2cccs2)CNCCc3ccc(cc3)NC(=N
    )c4cccs4; s1cccc1C(=[N@H])Nc2ccc(cc2)CCN
    Cc3cc(ccc3)NC(=[N@H])c4sccc4    		 N-(4-{2-[(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
    21951
    H45
    CHEMBL3128245
    ZINC000098208985    		 2 C25 H25 N5 S2 InChI=1S/C25H25N5S2/c26-2
    4(22-9-3-13-31-22)29-20-7
    -1-5-18(15-20)11-12-28-17
    -19-6-2-8-21(16-19)30-25(
    27)23-10-4-14-32-23/h1-10
    ,13-16,28H,11-12,17H2,(H2
    ,26,29)(H2,27,30);
    XOPUOZGTJJXXTH-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=N)c2cccs2)CCNCc3cccc(c3)N
    C(=N)c4cccs4; N=C(Nc1cccc(CCNCc2cccc(NC(
    =N)c3sccc3)c2)c1)c4sccc4; s1cccc1C(=[N@H
    ])Nc2cccc(c2)CCNCc3cc(ccc3)NC(=[N@H])c4s
    ccc4; [H]/N=C(\c1cccs1)/Nc2cccc(c2)CCNCc
    3cccc(c3)N/C(=N\[H])/c4cccs4    		 N-(3-{2-[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
    21952
    H46
    CHEMBL1823578
    ZINC000043207267    		 1 C34 H36 F N5 O2 InChI=1S/C34H36FN5O2/c1-3
    -38(4-2)34(42)32(25-11-6-
    5-7-12-25)40-21-19-39(20-
    22-40)31-17-16-27(23-30(3
    1)35)37-33(41)29-15-9-8-1
    4-28(29)26-13-10-18-36-24
    -26/h5-18,23-24,32H,3-4,1
    9-22H2,1-2H3,(H,37,41)/t3
    2-/m0/s1;
    OVUNRYUVDVWTTE-YTTGMZPUSA-N    		 CCN(CC)C(=O)[C@H](c1ccccc1)N2CCN(CC2)c3c
    cc(cc3F)NC(=O)c4ccccc4c5cccnc5; CCN(CC)C
    (=O)C(c1ccccc1)N2CCN(CC2)c3ccc(cc3F)NC(=
    O)c4ccccc4c5cccnc5; CCN(CC)C(=O)[CH](N1C
    CN(CC1)c2ccc(NC(=O)c3ccccc3c4cccnc4)cc2F
    )c5ccccc5; CCN(CC)C(=O)[C@@H](N1CCN(CC1)
    c2ccc(NC(=O)c3ccccc3c4cccnc4)cc2F)c5cccc
    c5    		 ~{N}-[4-[4-[(1~{S})-2-(diethylamino)-2-oxidanylidene-1-phenyl-ethyl]piperazin-1-yl]-3-fluoranyl-phenyl]-2-pyridin-3-yl-benzamide
    21953
    H47    		 1 C12 H12 N2 O3 InChI=1S/C12H12N2O3/c1-16
    -10-4-2-3-9(7-10)8-12(15)
    13-11-5-6-17-14-11/h2-7H,
    8H2,1H3,(H,13,14,15);
    LFZVRGLOBRIGDU-UHFFFAOYSA-N    		 N(C(Cc1cccc(OC)c1)=O)c2ccon2; COc1cccc(C
    C(=O)Nc2ccon2)c1; COc1cccc(c1)CC(=O)Nc2c
    con2    		 2-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)acetamide
    21954
    H48
    CHEMBL2392656
    ZINC000000057029    		 3 C14 H14 O2 InChI=1S/C14H14O2/c1-10(1
    1-2-6-13(15)7-3-11)12-4-8
    -14(16)9-5-12/h2-10,15-16
    H,1H3;
    HCNHNBLSNVSJTJ-UHFFFAOYSA-N    		 CC(c1ccc(cc1)O)c2ccc(cc2)O; CC(c1ccc(O)c
    c1)c2ccc(O)cc2    		 4-[1-(4-hydroxyphenyl)ethyl]phenol
    21955
    H49
    ZINC000223077829    		 1 C17 H22 N4 S InChI=1S/C17H22N4S/c18-17
    (16-7-3-9-22-16)21-14-5-1
    -4-13(10-14)11-19-12-15-6
    -2-8-20-15/h1,3-5,7,9-10,
    15,19-20H,2,6,8,11-12H2,(
    H2,18,21)/t15-/m0/s1;
    MRTCFHYZEYSLIF-HNNXBMFYSA-N    		 c1cc(cc(c1)NC(=N)c2cccs2)CNCC3CCCN3; N=C
    (Nc1cccc(CNC[CH]2CCCN2)c1)c3sccc3; c1cc(
    cc(c1)NC(=N)c2cccs2)CNC[C@@H]3CCCN3; N=C
    (Nc1cccc(CNC[C@@H]2CCCN2)c1)c3sccc3    		 (S)-N-(3-(((Pyrrolidin-2-ylmethyl)amino)methyl)phenyl)thiophene-2-carboximidamide
    21956
    H4A    		 1 C15 H20 N2 O InChI=1S/C15H20N2O/c18-14
    -7-12(10-4-2-1-3-5-10)13-
    6-11-8-16-9-15(11,14)17-1
    3/h1-5,11-14,16-18H,6-9H2
    /t11-,12-,13-,14-,15+/m1/
    s1;
    WNBPFOXFPIFLPO-RYPNDVFKSA-N    		 c1ccc(cc1)C2CC(C34CNCC3CC2N4)O; N1CC3C4(
    C1)C(O)CC(c2ccccc2)C(C3)N4; c1ccc(cc1)[C
    @H]2C[C@H]([C@]34CNC[C@H]3C[C@H]2N4)O; O
    [C@@H]1C[C@@H]([C@H]2C[C@@H]3CNC[C@@]13N
    2)c4ccccc4; O[CH]1C[CH]([CH]2C[CH]3CNC[C
    ]13N2)c4ccccc4    		 (3aR,4R,6R,7R,8aR)-6-phenyloctahydro-1H-3a,7-epiminocyclohepta[c]pyrrol-4-ol
    21957
    H4B
    CHEMBL1201774
    DB00360
    ZINC000013585233    		 2510 C9 H15 N5 O3 InChI=1S/C9H15N5O3/c1-3(1
    5)6(16)4-2-11-7-5(12-4)8(
    17)14-9(10)13-7/h3-4,6,12
    ,15-16H,2H2,1H3,(H4,10,11
    ,13,14,17)/t3-,4+,6-/m0/s
    1;
    FNKQXYHWGSIFBK-RPDRRWSUSA-N    		 O=C1C=2NC(CNC=2N=C(N1)N)C(O)C(O)C; CC(C(
    C1CNC2=C(N1)C(=O)NC(=N2)N)O)O; C[C@@H]([
    C@@H]([C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O)O;
    C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)N
    C(=N2)N; C[CH](O)[CH](O)[CH]1CNC2=C(N1)C
    (=O)NC(=N2)N    		 5,6,7,8-TETRAHYDROBIOPTERIN
    21958
    H4C
    ZINC000103544273    		 1 C17 H16 Cl N4 S InChI=1S/C17H15ClN4S/c1-3
    -11-8-13-16(12-6-4-5-7-14
    (12)18)19-9-15-21-20-10(2
    )22(15)17(13)23-11/h4-8H,
    3,9H2,1-2H3/p+1;
    VMZUTJCNQWMAGF-UHFFFAOYSA-O    		 CCc1cc2c(s1)-[n+]3c([nH]nc3CN=C2c4ccccc4
    Cl)C; CCc1sc2c(c1)C(=NCc3n[nH]c(C)[n+]23
    )c4ccccc4Cl; Clc4ccccc4C2=NCc1nnc([n+]1c
    3sc(cc23)CC)C    		 4-(2-chlorophenyl)-2-ethyl-9-methyl-6,8-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium;
    7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetraazatricyclo trideca-2(6),4,7,10,12-pentaene
    21959
    H4D
    CHEMBL574401
    ZINC000170121744    		 2 C13 H12 B N O5 S InChI=1S/C13H12BNO5S/c16-
    12(7-11-2-1-3-21-11)15-10
    -5-8(13(17)18)4-9(6-10)14
    (19)20/h1-6,19-20H,7H2,(H
    ,15,16)(H,17,18);
    CFVZHOLBBPQSIQ-UHFFFAOYSA-N    		 OB(O)c1cc(NC(=O)Cc2sccc2)cc(c1)C(O)=O; B
    (c1cc(cc(c1)NC(=O)Cc2cccs2)C(=O)O)(O)O;
    N(C(=O)Cc1cccs1)c2cc(cc(c2)C(=O)O)B(O)O    		 3-borono-5-{[(thiophen-2-yl)acetyl]amino}benzoic acid
    21960
    H4E
    ZINC000001437416    		 1 C9 H10 Br N O2 InChI=1S/C9H10BrNO2/c1-2-
    13-9(12)6-3-4-8(11)7(10)5
    -6/h3-5H,2,11H2,1H3;
    NOGUJGZZMMKQOZ-UHFFFAOYSA-N    		 CCOC(=O)c1ccc(c(c1)Br)N; CCOC(=O)c1ccc(N
    )c(Br)c1    		 ethyl 4-azanyl-3-bromanyl-benzoate
    21961
    H4G    		 2 C13 H10 F2 N2 O InChI=1S/C13H10F2N2O/c14-
    10-4-3-9(12(15)7-10)6-13(
    18)17-11-2-1-5-16-8-11/h1
    -5,7-8H,6H2,(H,17,18);
    RWAUIOABZSEIGJ-UHFFFAOYSA-N    		 c1cc(cnc1)NC(=O)Cc2ccc(cc2F)F; Fc1ccc(CC
    (=O)Nc2cccnc2)c(F)c1; N(C(Cc1ccc(F)cc1F)
    =O)c2cccnc2    		 2-(2,4-difluorophenyl)-N-(pyridin-3-yl)acetamide
    21962
    H4H    		 2 C15 H15 Cl N2 O3 S InChI=1S/C15H15ClN2O3S/c1
    6-14-7-12(4-3-11(14)8-17)
    22(20,21)18-15(19)13-6-9-
    1-2-10(13)5-9/h3-4,7,9-10
    ,13H,1-2,5-6H2,(H,18,19)/
    t9-,10+,13-/m0/s1;
    RHQQLCMXOXXSOP-CWSCBRNRSA-N    		 c1cc(c(cc1S(=O)(=O)NC(=O)C2CC3CCC2C3)Cl)
    C#N; c1cc(c(cc1S(=O)(=O)NC(=O)[C@H]2C[C@
    H]3CC[C@@H]2C3)Cl)C#N; Clc1cc(ccc1C#N)[S
    ](=O)(=O)NC(=O)[CH]2C[CH]3CC[CH]2C3; Clc
    1cc(ccc1C#N)[S](=O)(=O)NC(=O)[C@H]2C[C@H
    ]3CC[C@@H]2C3    		 (1~{R},2~{S},4~{S})-~{N}-(3-chloranyl-4-cyano-phenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide
    21963
    H4I    		 2 C23 H19 F5 N2 O4 S2 InChI=1S/C23H19F5N2O4S2/c
    24-18-8-10-22(20(25)12-18
    )36(33,34)29-19-9-5-16-2-
    1-11-30(21(16)13-19)35(31
    ,32)14-15-3-6-17(7-4-15)2
    3(26,27)28/h3-10,12-13,29
    H,1-2,11,14H2;
    PMLXLBGKCCNMHT-UHFFFAOYSA-N    		 Fc1ccc(c(F)c1)[S](=O)(=O)Nc2ccc3CCCN(c3c
    2)[S](=O)(=O)Cc4ccc(cc4)C(F)(F)F; c1cc(c
    cc1CS(=O)(=O)N2CCCc3c2cc(cc3)NS(=O)(=O)c
    4ccc(cc4F)F)C(F)(F)F    		 2,4-difluoro-N-(1-((4-(trifluoromethyl)benzyl)sulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide
    21964
    H4K
    CHEMBL540497
    ZINC000042989022    		 1 C15 H10 N6 O InChI=1S/C15H10N6O/c16-6-
    12-8-19-14(9-17-12)21-15(
    22)20-13-5-10-3-1-2-4-11(
    10)7-18-13/h1-5,7-9H,(H2,
    18,19,20,21,22);
    GFPBJOCJVKFSBK-UHFFFAOYSA-N    		 O=C(Nc1cnc(cn1)C#N)Nc2cc3ccccc3cn2; c1cc
    c2cnc(cc2c1)NC(=O)Nc3cnc(cn3)C#N; O=C(Nc
    1ncc(nc1)C#N)Nc2ncc3c(c2)cccc3    		 1-(5-cyanopyrazin-2-yl)-3-isoquinolin-3-ylurea
    21965
    H4L
    CHEMBL4752810    		 1 C20 H21 N3 O3 InChI=1S/C20H21N3O3/c1-15
    (25)20-21-10-11-23(20)14-
    18-13-19(26-22-18)9-8-17-
    6-4-16(5-7-17)3-2-12-24/h
    4-7,10-11,13,15,24-25H,2-
    3,12,14H2,1H3/t15-/m0/s1;
    ADTNNAQOIVHYIK-HNNXBMFYSA-N    		 C[CH](O)c1nccn1Cc2cc(on2)C#Cc3ccc(CCCO)c
    c3; C[C@@H](c1nccn1Cc2cc(on2)C#Cc3ccc(cc
    3)CCCO)O; CC(c1nccn1Cc2cc(on2)C#Cc3ccc(c
    c3)CCCO)O; C[C@H](O)c1nccn1Cc2cc(on2)C#C
    c3ccc(CCCO)cc3    		 3-[4-[2-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol
    21966
    H4M    		 81 C31 H45 N6 O16 P InChI=1S/C31H45N6O16P/c1-
    13-22-14(2)36(12-37(22)23
    -27(33-13)34-31(32)35-28(
    23)45)16-5-3-15(4-6-16)9-
    17(38)24(42)18(39)10-50-3
    0-26(44)25(43)20(52-30)11
    -51-54(48,49)53-19(29(46)
    47)7-8-21(40)41/h3-6,13-1
    4,17-20,22,24-26,30,38-39
    ,42-44H,7-12H2,1-2H3,(H,4
    0,41)(H,46,47)(H,48,49)(H
    4,32,33,34,35,45)/t13-,14
    +,17-,18+,19?,20+,22+,24-
    ,25+,26+,30-/m0/s1;
    GBMIGEWJAPFSQI-UQXKJNEMSA-N    		 C[C@@H]1NC2=C(N3CN([C@H](C)[C@@H]13)c4cc
    c(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]5O[C@H
    ](CO[P](O)(=O)OC(CCC(O)=O)C(O)=O)[C@@H](
    O)[C@H]5O)cc4)C(=O)NC(=N2)N; N1=C(N)NC(C
    2=C1NC(C3N2CN(C3C)c4ccc(cc4)CC(C(O)C(O)C
    OC5OC(COP(=O)(O)OC(CCC(=O)O)C(=O)O)C(O)C
    5O)O)C)=O; C[CH]1NC2=C(N3CN([CH](C)[CH]1
    3)c4ccc(C[CH](O)[CH](O)[CH](O)CO[CH]5O[C
    H](CO[P](O)(=O)OC(CCC(O)=O)C(O)=O)[CH](O
    )[CH]5O)cc4)C(=O)NC(=N2)N; CC1C2C(N(CN2C
    3=C(N1)N=C(NC3=O)N)c4ccc(cc4)CC(C(C(COC5
    C(C(C(O5)COP(=O)(O)OC(CCC(=O)O)C(=O)O)O)
    O)O)O)O)C; C[C@H]1[C@@H]2[C@H](N(CN2C3=C
    (N1)N=C(NC3=O)N)c4ccc(cc4)C[C@@H]([C@@H]
    (C(CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=
    O)(O)OC(CCC(=O)O)C(=O)O)O)O)O)O)O)C    		 5,10-DIMETHYLENE TETRAHYDROMETHANOPTERIN
    21967
    H4N
    CHEMBL325917
    ZINC000000081120    		 4 C8 H6 Br N InChI=1S/C8H6BrN/c9-7-1-2
    -8-6(5-7)3-4-10-8/h1-5,10
    H;
    VXWVFZFZYXOBTA-UHFFFAOYSA-N    		 c1cc2c(cc[nH]2)cc1Br; Brc1ccc2[nH]ccc2c1 5-bromanyl-1~{H}-indole
    21968
    H4O
    CHEMBL4784327    		 1 C20 H21 N3 O3 InChI=1S/C20H21N3O3/c1-15
    (25)20-21-10-11-23(20)14-
    18-13-19(26-22-18)17-8-6-
    16(7-9-17)5-3-2-4-12-24/h
    6-11,13,15,24-25H,2,4,12,
    14H2,1H3/t15-/m0/s1;
    LYWGLMYUHVPQCZ-HNNXBMFYSA-N    		 CC(c1nccn1Cc2cc(on2)c3ccc(cc3)C#CCCCO)O;
    C[CH](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC
    CCO; C[C@@H](c1nccn1Cc2cc(on2)c3ccc(cc3)
    C#CCCCO)O; C[C@H](O)c1nccn1Cc2cc(on2)c3c
    cc(cc3)C#CCCCO    		 5-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-yn-1-ol
    21969
    H4P
    DB02992
    ZINC000024775490    		 2 C7 H19 N O11 P2 InChI=1S/C7H19NO11P2/c9-4
    (1-8-3-20(13,14)15)6(11)7
    (12)5(10)2-19-21(16,17)18
    /h4-12H,1-3H2,(H2,13,14,1
    5)(H2,16,17,18)/t4-,5-,6-
    ,7-/m1/s1;
    YAEYOLVKVWEHNB-DBRKOABJSA-N    		 O[C@H](CNC[P](O)(O)=O)[C@@H](O)[C@H](O)[
    C@H](O)CO[P](O)(O)=O; C(C(C(C(C(COP(=O)(
    O)O)O)O)O)O)NCP(=O)(O)O; O[CH](CNC[P](O)
    (O)=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
    ; O=P(O)(O)OCC(O)C(O)C(O)C(O)CNCP(=O)(O)
    O; C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O
    )O)O)O)O)O)NCP(=O)(O)O    		 1-DEOXY-6-O-PHOSPHONO-1-[(PHOSPHONOMETHYL)AMINO]-L-THREO-HEXITOL
    21970
    H4Q
    ZINC000002041161    		 1 C10 H14 O InChI=1S/C10H14O/c1-3-8(2
    )9-4-6-10(11)7-5-9/h4-8,1
    1H,3H2,1-2H3/t8-/m1/s1;
    ZUTYZAFDFLLILI-MRVPVSSYSA-N    		 CC[CH](C)c1ccc(O)cc1; CC[C@@H](C)c1ccc(c
    c1)O; CCC(C)c1ccc(cc1)O; CC[C@@H](C)c1cc
    c(O)cc1    		 4-[(2~{R})-butan-2-yl]phenol
    21971
    H4R
    CHEMBL4798122    		 1 C26 H28 N4 O4 InChI=1S/C26H28N4O4/c1-17
    (31)26-27-10-12-30(26)14-
    20-13-24(34-28-20)19-7-4-
    18(5-8-19)6-9-21-22-15-29
    (16-23(21)22)11-2-3-25(32
    )33/h4-5,7-8,10,12-13,17,
    21-23,31H,2-3,11,14-16H2,
    1H3,(H,32,33)/t17-,21-,22
    -,23+/m0/s1;
    PULUMLQUYYSBOR-KEIZBESESA-N    		 C[CH](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4
    [CH]5CN(CCCC(O)=O)C[CH]45; C[C@@H](c1ncc
    n1Cc2cc(on2)c3ccc(cc3)C#CC4[C@H]5[C@@H]4
    CN(C5)CCCC(=O)O)O; C[C@H](O)c1nccn1Cc2cc
    (on2)c3ccc(cc3)C#CC4[C@H]5CN(CCCC(O)=O)C
    [C@@H]45; CC(c1nccn1Cc2cc(on2)c3ccc(cc3)
    C#CC4C5C4CN(C5)CCCC(=O)O)O    		 4-[(1~{R},5~{S})-6-[2-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid
    21972
    H4S
    ZINC000096086668    		 2 C50 H100 N2 O7 InChI=1S/C50H100N2O7/c1-3
    -5-7-9-11-13-15-17-18-19-
    20-21-22-23-24-25-26-27-2
    9-31-33-35-37-39-46(55)52
    -43(41-51-42-40-45(54)49(
    58)50(59)48(42)57)47(56)4
    4(53)38-36-34-32-30-28-16
    -14-12-10-8-6-4-2/h42-45,
    47-51,53-54,56-59H,3-41H2
    ,1-2H3,(H,52,55)/t42-,43-
    ,44+,45-,47-,48-,49+,50+/
    m0/s1;
    XXEARWSQDQWKKF-KVWQTNEHSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN
    [C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)
    [C@H](O)[C@H](O)CCCCCCCCCCCCCC; CCCCCCCC
    CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN[C@H]1C[
    C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)[C@@H](
    [C@@H](CCCCCCCCCCCCCC)O)O; O=C(NC(C(O)C(
    O)CCCCCCCCCCCCCC)CNC1C(O)C(O)C(O)C(O)C1)
    CCCCCCCCCCCCCCCCCCCCCCCCC; CCCCCCCCCCCCC
    CCCCCCCCCCCCC(=O)N[CH](CN[CH]1C[CH](O)[C
    H](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCC
    CCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N
    C(CNC1CC(C(C(C1O)O)O)O)C(C(CCCCCCCCCCCCC
    C)O)O    		 N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino}octadecan-2-yl]hexacosanamide
    21973
    H4T
    CHEMBL4442449
    ZINC000095965539    		 2 C14 H15 Cl2 N O2 InChI=1S/C14H15Cl2NO2/c15
    -9-6-10(16)12(11(18)7-9)1
    3(19)17-5-4-14(8-17)2-1-3
    -14/h6-7,18H,1-5,8H2;
    DGXBFJCZWBOKKO-UHFFFAOYSA-N    		 Oc1cc(Cl)cc(Cl)c1C(=O)N2CCC3(CCC3)C2; c1
    c(cc(c(c1O)C(=O)N2CCC3(C2)CCC3)Cl)Cl    		 6-azaspiro[3.4]octan-6-yl-[2,4-bis(chloranyl)-6-oxidanyl-phenyl]methanone
    21974
    H4U    		 2 C20 H28 N8 O2 InChI=1S/C20H28N8O2/c1-2-
    16-18(19(21)24-20(22)23-1
    6)30-12-4-3-11-29-15-9-5-
    7-14(13-15)8-6-10-17-25-2
    7-28-26-17/h5,7,9,13H,2-4
    ,6,8,10-12H2,1H3,(H4,21,2
    2,23,24)(H,25,26,27,28);
    QSPOUTDHJRMRRP-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)N)OCCCCOc2cccc(c2)CCCc3[
    nH]nnn3; CCc1nc(N)nc(N)c1OCCCCOc1cccc(CC
    Cc2nnn[NH]2)c1; CCc1nc(N)nc(N)c1OCCCCOc2
    cccc(CCCc3[nH]nnn3)c2    		 6-ethyl-5-(4-{3-[3-(1H-tetrazol-5-yl)propyl]phenoxy}butoxy)pyrimidine-2,4-diamine
    21975
    H4V
    CHEMBL2312867
    ZINC000095595329    		 1 C14 H13 I N4 O6 S InChI=1S/C14H13IN4O6S/c1-
    24-11-7-10(15)16-13(17-11
    )18-14(21)19-26(22,23)9-6
    -4-3-5-8(9)12(20)25-2/h3-
    7H,1-2H3,(H2,16,17,18,19,
    21);
    BVAUTKRGQQEKQM-UHFFFAOYSA-N    		 COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(I)
    cc(OC)n2; COc1cc(nc(n1)NC(=O)NS(=O)(=O)c
    2ccccc2C(=O)OC)I; Ic1cc(nc(n1)NC(=O)NS(=
    O)(c2ccccc2C(OC)=O)=O)OC    		 methyl 2-{[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate
    21976
    H4W
    ZINC000095921090    		 2 C22 H30 F N3 O InChI=1S/C22H30FN3O/c1-16
    -10-20(26-22(24)11-16)13-
    18-14-25-15-21(18)27-9-4-
    2-3-6-17-7-5-8-19(23)12-1
    7/h5,7-8,10-12,18,21,25H,
    2-4,6,9,13-15H2,1H3,(H2,2
    4,26)/t18-,21+/m1/s1;
    AQTALODLFZOZJL-NQIIRXRSSA-N    		 Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCCCCc3
    cccc(c3)F; Cc1cc(N)nc(C[CH]2CNC[CH]2OCCC
    CCc3cccc(F)c3)c1; Fc1cccc(c1)CCCCCOC2C(C
    NC2)Cc3nc(N)cc(c3)C; Cc1cc(N)nc(C[C@@H]2
    CNC[C@@H]2OCCCCCc3cccc(F)c3)c1; Cc1cc(nc
    (c1)N)CC2CNCC2OCCCCCc3cccc(c3)F    		 6-{[(3R,4R)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    21977
    H4X
    ZINC000030729994    		 26 C42 H64 O2 InChI=1S/C42H64O2/c1-35(2
    3-15-25-37(3)27-17-29-39(
    5)31-19-33-41(7,8)43-11)2
    1-13-14-22-36(2)24-16-26-
    38(4)28-18-30-40(6)32-20-
    34-42(9,10)44-12/h13-18,2
    1-30H,19-20,31-34H2,1-12H
    3/b14-13+,23-15+,24-16+,2
    7-17+,28-18+,35-21+,36-22
    +,37-25+,38-26+,39-29+,40
    -30+;
    LCTIOHZQWXQPIB-VYCPWLLESA-N    		 COC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC
    =C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)OC; CC(
    =CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C
    (C)CCCC(C)(C)OC)C)C)CCCC(C)(C)OC; C/C(=C
    \C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C
    \C=C(\CCCC(OC)(C)C)/C)/C)/C)\C)\C)/CCCC(
    OC)(C)C; COC(C)(C)CCC\C(C)=C\C=C\C(C)=C\
    C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C
    (/C)CCCC(C)(C)OC    		 (6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E})-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene
    21978
    H4Y    		 1 C17 H17 N O2 InChI=1S/C17H17NO2/c1-20-
    14-10-8-13(9-11-14)15-5-2
    -3-6-16(15)18-12-4-7-17(1
    8)19/h2-3,5-6,8-11H,4,7,1
    2H2,1H3;
    GLHCKAVYQJNFHF-UHFFFAOYSA-N    		 COc1ccc(cc1)c2ccccc2N3CCCC3=O; N1(C(CCC1
    )=O)c3c(c2ccc(cc2)OC)cccc3    		 1-(4'-methoxy[1,1'-biphenyl]-2-yl)pyrrolidin-2-one
    21979
    H4Z    		 2 C31 H45 N6 O17 P InChI=1S/C31H45N6O17P/c1-
    13(22-14(2)34-27-23(37(22
    )12-38)28(46)36-31(32)35-
    27)33-16-5-3-15(4-6-16)9-
    17(39)24(43)18(40)10-51-3
    0-26(45)25(44)20(53-30)11
    -52-55(49,50)54-19(29(47)
    48)7-8-21(41)42/h3-6,12-1
    4,17-20,22,24-26,30,33,39
    -40,43-45H,7-11H2,1-2H3,(
    H,41,42)(H,47,48)(H,49,50
    )(H4,32,34,35,36,46)/t13-
    ,14?,17?,18?,19?,20?,22+,
    24?,25?,26?,30?/m1/s1;
    RMPHWTMYCVTPKB-BKULHTCLSA-N    		 C[C@@H](Nc1ccc(CC(O)C(O)C(O)COC2OC(CO[P]
    (O)(=O)OC(CCC(O)=O)C(O)=O)C(O)C2O)cc1)[C
    @H]3[C@H](C)NC4=C(N3C=O)C(=O)NC(=N4)N; C
    [CH](Nc1ccc(CC(O)C(O)C(O)COC2OC(CO[P](O)
    (=O)OC(CCC(O)=O)C(O)=O)C(O)C2O)cc1)[CH]3
    [CH](C)NC4=C(N3C=O)C(=O)NC(=N4)N; CC1[C@
    @H](N(C2=C(N1)N=C(NC2=O)N)C=O)[C@@H](C)N
    c3ccc(cc3)C[C@H]([C@H]([C@H](CO[C@@H]4[C
    @@H]([C@@H]([C@@H](O4)CO[P@@](=O)(O)O[C@
    @H](CCC(=O)O)C(=O)O)O)O)O)O)O; CC1C(N(C2
    =C(N1)N=C(NC2=O)N)C=O)C(C)Nc3ccc(cc3)CC(
    C(C(COC4C(C(C(O4)COP(=O)(O)OC(CCC(=O)O)C
    (=O)O)O)O)O)O)O; O=C2NC(=NC=1NC(C)C(N(C=
    O)C=12)C(Nc3ccc(cc3)CC(O)C(O)C(O)COC4OC(
    C(O)C4O)COP(=O)(OC(C(=O)O)CCC(=O)O)O)C)N    		 5-(4-{[1-(2-AMINO-5-FORMYL-7-METHYL-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDIN-6-YL)ETHYL]AMINO}PHENYL)-5-DEOXY-1-O-{5-O-[(1,3-DICARBOXYPROPOXY)(HYDROXY)PHOSPHORYL]PENTOFURANOSYL}PENTITOL
    21980
    H50
    CHEMBL196945
    DB16825
    ZINC000003986651    		 6 C16 H11 Cl2 F O2 InChI=1S/C16H11Cl2FO2/c17
    -12-4-1-9(7-13(12)18)11-3
    -2-10(8-14(11)19)16(5-6-1
    6)15(20)21/h1-4,7-8H,5-6H
    2,(H,20,21);
    LIYLTQQDABRNRX-UHFFFAOYSA-N    		 Clc3ccc(c1c(F)cc(cc1)C2(C(=O)O)CC2)cc3Cl
    ; OC(=O)C1(CC1)c2ccc(c(F)c2)c3ccc(Cl)c(C
    l)c3; c1cc(c(cc1c2ccc(cc2F)C3(CC3)C(=O)O
    )Cl)Cl    		 1-(3',4'-dichloro-2-fluorobiphenyl-4-yl)cyclopropanecarboxylic acid
    21981
    H52
    CHEMBL406821
    DB07876
    ZINC000000022706    		 10 C16 H21 N3 O2 S InChI=1S/C16H21N3O2S/c1-1
    2-9-18-11-14-5-3-6-15(16(
    12)14)22(20,21)19-8-4-7-1
    7-10-13(19)2/h3,5-6,9,11,
    13,17H,4,7-8,10H2,1-2H3/t
    13-/m0/s1;
    AWDORCFLUJZUQS-ZDUSSCGKSA-N    		 Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3C; Cc
    1cncc2c1c(ccc2)S(=O)(=O)[N@]3CCCNC[C@@H]
    3C; C[CH]1CNCCCN1[S](=O)(=O)c2cccc3cncc(
    C)c23; C[C@H]1CNCCCN1[S](=O)(=O)c2cccc3c
    ncc(C)c23; O=S(=O)(c2c1c(cncc1ccc2)C)N3C
    (CNCCC3)C    		 (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE
    21982
    H53
    CHEMBL1233215
    ZINC000016052026    		 2 C12 H16 O7 InChI=1S/C12H16O7/c13-4-8
    -9(16)10(17)11(18)12(19-8
    )6-3-5(14)1-2-7(6)15/h1-3
    ,8-18H,4H2/t8-,9-,10+,11-
    ,12+/m1/s1;
    QRWWXASRKFWQRP-ZIQFBCGOSA-N    		 OC1C(O)C(O)C(OC1CO)c2cc(O)ccc2O; c1cc(c(
    cc1O)C2C(C(C(C(O2)CO)O)O)O)O; c1cc(c(cc1
    O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)
    O)O)O)O; OC[CH]1O[CH]([CH](O)[CH](O)[CH]
    1O)c2cc(O)ccc2O; OC[C@H]1O[C@H]([C@H](O)
    [C@@H](O)[C@@H]1O)c2cc(O)ccc2O    		 (1S)-1,5-anhydro-1-(2,5-dihydroxyphenyl)-D-glucitol;
    2-(2,5-DIHYDROXYPHENYL)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL
    21983
    H54
    CHEMBL1869629
    ZINC000006714735    		 1 C14 H14 N2 O InChI=1S/C14H14N2O/c1-11-
    4-2-5-12(8-11)9-14(17)16-
    13-6-3-7-15-10-13/h2-8,10
    H,9H2,1H3,(H,16,17);
    AHPALPGTXJXWGY-UHFFFAOYSA-N    		 Cc1cccc(c1)CC(=O)Nc2cccnc2; Cc1cccc(CC(=
    O)Nc2cccnc2)c1; N(C(Cc1cccc(C)c1)=O)c2cc
    cnc2    		 2-(3-methylphenyl)-N-(pyridin-3-yl)acetamide
    21984
    H55
    CHEMBL4565975    		 1 C10 H13 N9 O InChI=1S/C10H13N9O/c1-19-
    3-4(2-15-19)5-7(11)17-8(1
    2)6(16-5)9(20)18-10(13)14
    /h2-3H,1H3,(H4,11,12,17)(
    H4,13,14,18,20);
    MHKIPNGQRFWGIB-UHFFFAOYSA-N    		 O=C(N/C(N)=N)c1c(N)nc(N)c(n1)c2cn(nc2)C;
    Cn1cc(cn1)c2nc(c(N)nc2N)C(=O)NC(N)=N; C
    n1cc(cn1)c2c(nc(c(n2)C(=O)NC(=N)N)N)N; [
    H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnn(c2)C)
    N)N    		 3,5-diamino-N-carbamimidoyl-6-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide
    21985
    H56
    CHEMBL1138
    DB00973
    ZINC000003810860    		 2 C24 H21 F2 N O3 InChI=1S/C24H21F2NO3/c25-
    17-5-1-15(2-6-17)22(29)14
    -13-21-23(16-3-11-20(28)1
    2-4-16)27(24(21)30)19-9-7
    -18(26)8-10-19/h1-12,21-2
    3,28-29H,13-14H2/t21-,22+
    ,23-/m1/s1;
    OLNTVTPDXPETLC-XPWALMASSA-N    		 O[CH](CC[CH]1[CH](N(C1=O)c2ccc(F)cc2)c3c
    cc(O)cc3)c4ccc(F)cc4; c1cc(ccc1[C@@H]2[C
    @H](C(=O)N2c3ccc(cc3)F)CC[C@@H](c4ccc(cc
    4)F)O)O; O[C@@H](CC[C@@H]1[C@H](N(C1=O)c
    2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4; c1cc
    (ccc1C2C(C(=O)N2c3ccc(cc3)F)CCC(c4ccc(cc
    4)F)O)O    		 (3~{R},4~{S})-1-(4-fluorophenyl)-3-[(3~{S})-3-(4-fluorophenyl)-3-oxidanyl-propyl]-4-(4-hydroxyphenyl)azetidin-2-one
    21986
    H57    		 4 C18 H26 Fe N2 O2 InChI=1S/C13H21N2O2.C5H5.
    Fe/c1-9-12(16)13(17)11(15
    -9)6-7-14-8-10-4-2-3-5-10
    ;1-2-4-5-3-1;/h2-5,9,11-1
    7H,6-8H2,1H3;1-5H;/t9-,11
    -,12+,13-;;/m0../s1;
    ZWSGRBUXVKPKCO-IMFJELSCSA-N    		 [Fe](C1C=CC=C1)C2C=CC(=C2)CNCCC3NC(C(O)C
    3O)C; C[CH]1N[CH](CCNCC2=C[CH]([Fe]C3C=C
    C=C3)C=C2)[CH](O)[CH]1O; CC1C(C(C(N1)CCN
    CC2=CC(C=C2)[Fe]C3C=CC=C3)O)O; C[C@@H]1N
    [C@@H](CCNCC2=C[C@H]([Fe]C3C=CC=C3)C=C2)
    [C@H](O)[C@@H]1O    		 (3alpha)-[({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)methyl]ferrocene;
    (2S,3S,4R,5S)-2-[N-(methylferrocene)]aminoethyl-5-methylpyrrolidine-3,4-diol
    21987
    H58    		 4 C20 H30 Fe N2 O2 InChI=1S/C15H25N2O2.C5H5.
    Fe/c1-11-14(18)15(19)13(1
    7-11)8-10-16-9-4-7-12-5-2
    -3-6-12;1-2-4-5-3-1;/h2-3
    ,5-6,11,13-19H,4,7-10H2,1
    H3;1-5H;/t11-,13-,14+,15-
    ;;/m0../s1;
    UONBANSHCODUCX-RDDIDZLJSA-N    		 C[C@@H]1N[C@@H](CCNCCCC2=C[C@@H]([Fe]C3C
    =CC=C3)C=C2)[C@H](O)[C@@H]1O; CC1C(C(C(N
    1)CCNCCCC2=CC(C=C2)[Fe]C3C=CC=C3)O)O; [F
    e](C1C=CC=C1)C2C=CC(=C2)CCCNCCC3NC(C(O)C
    3O)C; C[CH]1N[CH](CCNCCCC2=C[CH]([Fe]C3C
    =CC=C3)C=C2)[CH](O)[CH]1O    		 (3alpha)-[3-({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)propyl]ferrocene;
    (2S,3S,4R,5S)-2-[N-(propylferrocene)]aminoethyl-5-methylpyrrolidine-3,4-diol
    21988
    H59
    CHEMBL585383
    ZINC000101294469    		 2 C26 H30 F N3 O6 S2 InChI=1S/C26H30FN3O6S2/c1
    -6-26(3,4)24-23(31)22(25(
    32)30(24)13-16-7-9-18(27)
    15(2)11-16)20-14-38(35,36
    )21-12-17(29-37(5,33)34)8
    -10-19(21)28-20/h7-12,14,
    24,28-29,31H,6,13H2,1-5H3
    /t24-/m1/s1;
    FIWSMJXHIVIUAK-XMMPIXPASA-N    		 CCC(C)(C)[C@@H]1N(Cc2ccc(F)c(C)c2)C(=O)C
    (=C1O)C3=C[S](=O)(=O)c4cc(N[S](C)(=O)=O)
    ccc4N3; CCC(C)(C)C1C(=C(C(=O)N1Cc2ccc(c(
    c2)C)F)C3=CS(=O)(=O)c4cc(ccc4N3)NS(=O)(=
    O)C)O; CCC(C)(C)[C@H]1C(=C(C(=O)N1Cc2ccc
    (c(c2)C)F)C3=CS(=O)(=O)c4cc(ccc4N3)NS(=O
    )(=O)C)O; CCC(C)(C)[CH]1N(Cc2ccc(F)c(C)c
    2)C(=O)C(=C1O)C3=C[S](=O)(=O)c4cc(N[S](C
    )(=O)=O)ccc4N3; Fc1ccc(cc1C)CN4C(=O)C(C=
    3Nc2c(cc(cc2)NS(=O)(=O)C)S(=O)(=O)C=3)=C
    (O)C4C(C)(C)CC    		 N-{3-[(5S)-5-(1,1-dimethylpropyl)-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide
    21989
    H5A
    CHEMBL377172
    ZINC000000347833    		 3 C10 H12 O5 InChI=1S/C10H12O5/c1-13-7
    -4-6(10(11)12)5-8(14-2)9(
    7)15-3/h4-5H,1-3H3,(H,11,
    12);
    SJSOFNCYXJUNBT-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)C(O)=O; COc1cc(cc(c1OC
    )OC)C(=O)O; c1(C(=O)O)cc(c(c(OC)c1)OC)OC    		 3,4,5-trimethoxybenzoic acid
    21990
    H5B
    ZINC000000235999    		 4 C11 H7 Br O3 InChI=1S/C11H7BrO3/c12-9-
    5-8(11(14)15)10(13)7-4-2-
    1-3-6(7)9/h1-5,13H,(H,14,
    15);
    ORABWYPHDRBFAX-UHFFFAOYSA-N    		 c1ccc2c(c1)c(cc(c2O)C(=O)O)Br; OC(=O)c1c
    c(Br)c2ccccc2c1O    		 4-bromanyl-1-oxidanyl-naphthalene-2-carboxylic acid
    21991
    H5C    		 2 C11 H14 N4 O6 InChI=1S/C11H14N4O6/c1-20
    -7-6(17)4(2-16)21-10(7)15
    -3-12-5-8(15)13-11(19)14-
    9(5)18/h3-4,6-7,10,16-17H
    ,2H2,1H3,(H2,13,14,18,19)
    /t4-,6-,7-,10-/m1/s1;
    PASFATVSJBQETG-KQYNXXCUSA-N    		 CO[C@@H]1[C@@H](C(O[C@H]1n2cnc3c2NC(=O)N
    C3=O)CO)O; CO[CH]1[CH](O)[CH](CO)O[CH]1n
    2cnc3C(=O)NC(=O)Nc23; COC1C(C(OC1n2cnc3c
    2NC(=O)NC3=O)CO)O; CO[C@@H]1[C@H](O)[C@@
    H](CO)O[C@H]1n2cnc3C(=O)NC(=O)Nc23    		 9-[(2R,3R,4R)-5-(hydroxymethyl)-3-methoxy-4-oxidanyl-oxolan-2-yl]-3H-purine-2,6-dione
    21992
    H5D    		 1 C20 H21 Cl N2 O2 InChI=1S/C20H21ClN2O2/c1-
    14(24)23-10-4-9-19(23)16-
    6-2-5-15(11-16)12-20(25)2
    2-18-8-3-7-17(21)13-18/h2
    -3,5-8,11,13,19H,4,9-10,1
    2H2,1H3,(H,22,25)/t19-/m0
    /s1;
    VRSVKGOGNLDSRR-IBGZPJMESA-N    		 N(c1cccc(c1)Cl)C(Cc3cc(C2CCCN2C(=O)C)ccc
    3)=O; CC(=O)N1CCC[C@H]1c2cccc(CC(=O)Nc3c
    ccc(Cl)c3)c2; CC(=O)N1CCC[C@H]1c2cccc(c2
    )CC(=O)Nc3cccc(c3)Cl; CC(=O)N1CCC[CH]1c2
    cccc(CC(=O)Nc3cccc(Cl)c3)c2; CC(=O)N1CCC
    C1c2cccc(c2)CC(=O)Nc3cccc(c3)Cl    		 2-{3-[(2S)-1-acetylpyrrolidin-2-yl]phenyl}-N-(3-chlorophenyl)acetamide
    21993
    H5E
    ZINC000097045849    		 2 C13 H17 N3 O2 S InChI=1S/C13H17N3O2S/c1-1
    2(2,3)8-7-19-9(14-8)6-16-
    10(17)13(4-5-13)15-11(16)
    18/h7H,4-6H2,1-3H3,(H,15,
    18);
    CFOGTQXOCWUQMT-UHFFFAOYSA-N    		 CC(C)(C)c1csc(n1)CN2C(=O)C3(CC3)NC2=O; C
    C(C)(C)c1csc(CN2C(=O)NC3(CC3)C2=O)n1    		 6-[(4-~{tert}-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
    21994
    H5F
    CHEMBL1688963
    ZINC000004082270    		 2 C10 H13 N5 O5 InChI=1S/C10H13N5O5/c11-7
    -4-8(14-10(19)13-7)15(2-1
    2-4)9-6(18)5(17)3(1-16)20
    -9/h2-3,5-6,9,16-18H,1H2,
    (H3,11,13,14,19)/t3-,5-,6
    -,9-/m1/s1;
    MIKUYHXYGGJMLM-UUOKFMHZSA-N    		 C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]
    ([C@H](O3)CO)O)O)N; NC1=C2N=CN([CH]3O[CH
    ](CO)[CH](O)[CH]3O)C2=NC(=O)N1; NC1=C2N=
    CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=
    NC(=O)N1; C1=NC2=C(NC(=O)N=C2N1C3C(C(C(O
    3)CO)O)O)N    		 6-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1H-purin-2-one
    21995
    H5G    		 1 C14 H12 Cl N O2 InChI=1S/C14H12ClNO2/c15-
    11-4-2-5-12(9-11)16-14(18
    )8-10-3-1-6-13(17)7-10/h1
    -7,9,17H,8H2,(H,16,18);
    SGQPJUCTSXTRQV-UHFFFAOYSA-N    		 N(C(Cc1cccc(O)c1)=O)c2cccc(c2)Cl; c1cc(c
    c(c1)O)CC(=O)Nc2cccc(c2)Cl; Oc1cccc(CC(=
    O)Nc2cccc(Cl)c2)c1    		 N-(3-chlorophenyl)-2-(3-hydroxyphenyl)acetamide
    21996
    H5H    		 1 C22 H22 F4 N4 O4 S InChI=1S/C22H22F4N4O4S/c1
    -9-3-5-10(6-4-9)35-22-21(
    33)19(20(32)12(8-31)34-22
    )30-7-11(28-29-30)13-14(2
    3)16(25)18(27-2)17(26)15(
    13)24/h3-7,12,19-22,27,31
    -33H,8H2,1-2H3/t12-,19+,2
    0+,21-,22+/m1/s1;
    IVLMVDLBOITPES-ZQQHFERWSA-N    		 CNc1c(F)c(F)c(c(F)c1F)c2cn(nn2)[CH]3[CH]
    (O)[CH](CO)O[CH](Sc4ccc(C)cc4)[CH]3O; Cc
    1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4c
    (c(c(c(c4F)F)NC)F)F)O; CNc1c(F)c(F)c(c(F
    )c1F)c2cn(nn2)[C@H]3[C@@H](O)[C@@H](CO)O
    [C@@H](Sc4ccc(C)cc4)[C@@H]3O; Cc1ccc(cc1
    )S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O
    )n3cc(nn3)c4c(c(c(c(c4F)F)NC)F)F)O    		 (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-(methylamino)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
    21997
    H5I    		 1 C17 H18 F3 N7 O3 InChI=1S/C17H18F3N7O3/c1-
    9-8-30-16(28)27(9)12-6-11
    (23-15(24-12)26-2-4-29-5-
    3-26)10-7-22-14(21)25-13(
    10)17(18,19)20/h6-7,9H,2-
    5,8H2,1H3,(H2,21,22,25)/t
    9-/m0/s1;
    FBOZVYXXWXOUOV-VIFPVBQESA-N    		 C[C@H]1COC(=O)N1c2cc(nc(n2)N3CCOCC3)c4cn
    c(N)nc4C(F)(F)F; C[C@H]1COC(=O)N1c2cc(nc
    (n2)N3CCOCC3)c4cnc(nc4C(F)(F)F)N; C[CH]1
    COC(=O)N1c2cc(nc(n2)N3CCOCC3)c4cnc(N)nc4
    C(F)(F)F; CC1COC(=O)N1c2cc(nc(n2)N3CCOCC
    3)c4cnc(nc4C(F)(F)F)N    		 (4~{S})-3-[6-[2-azanyl-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-yl-pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
    21998
    H5J
    CHEMBL313378
    ZINC000006094227    		 3 C7 H4 N2 O3 InChI=1S/C7H4N2O3/c10-9(1
    1)6-1-2-7-5(3-6)4-8-12-7/
    h1-4H;
    TWOYWCWKYDYTIP-UHFFFAOYSA-N    		 O=[N](=O)c1ccc2oncc2c1; c1cc2c(cc1N(=O)=
    O)cno2; O=N(c2cc1cnoc1cc2)=O    		 5-nitro-1,2-benzoxazole
    21999
    H5K
    CHEMBL560813
    ZINC000043074369    		 1 C17 H11 N5 O3 InChI=1S/C17H11N5O3/c18-7
    -14-8-20-15(9-19-14)22-17
    (25)21-13-4-3-10-5-12(16(
    23)24)2-1-11(10)6-13/h1-6
    ,8-9H,(H,23,24)(H2,20,21,
    22,25);
    CACMTVGXYAZZNY-UHFFFAOYSA-N    		 OC(=O)c1ccc2cc(NC(=O)Nc3cnc(cn3)C#N)ccc2
    c1; O=C(Nc1ncc(nc1)C#N)Nc3cc2ccc(C(=O)O)
    cc2cc3; c1cc(cc2c1cc(cc2)NC(=O)Nc3cnc(cn
    3)C#N)C(=O)O    		 6-{[(5-cyanopyrazin-2-yl)carbamoyl]amino}naphthalene-2-carboxylic acid
    22000
    H5L
    ZINC000096077672    		 1 C30 H42 N7 O19 P3 S InChI=1S/C30H42N7O19P3S/c
    1-30(2,25(43)28(44)33-8-7
    -20(40)32-9-10-60-21(41)6
    -4-16-3-5-17(38)18(39)11-
    16)13-53-59(50,51)56-58(4
    8,49)52-12-19-24(55-57(45
    ,46)47)23(42)29(54-19)37-
    15-36-22-26(31)34-14-35-2
    7(22)37/h3-6,11,14-15,19,
    23-25,29,38-39,42-43H,7-1
    0,12-13H2,1-2H3,(H,32,40)
    (H,33,44)(H,48,49)(H,50,5
    1)(H2,31,34,35)(H2,45,46,
    47)/b6-4+/t19-,23-,24-,25
    +,29-/m1/s1;
    QHRGJMIMHCLHRG-ZSELIEHESA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH
    ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc4cc
    c(O)c(O)c4; CC(C)(COP(=O)(O)OP(=O)(O)OCC
    1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(
    C(=O)NCCC(=O)NCCSC(=O)C=Cc4ccc(c(c4)O)O)
    O; CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@
    H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=
    O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/
    c4ccc(c(c4)O)O)O; CC(C)(CO[P](O)(=O)O[P]
    (O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P
    ](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O
    )NCCC(=O)NCCSC(=O)\C=C\c4ccc(O)c(O)c4    		 S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enethioate;
    Caffeoyl-CoA
    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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