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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 show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    17801 A1LWV 0 C11 H20 N2 O4 InChI=1S/C11H20N2O4/c12-9
    (11(16)17)5-1-3-7-13-10(1
    5)6-2-4-8-14/h8-9H,1-7,12
    H2,(H,13,15)(H,16,17)/t9-
    /m0/s1;
    IUBWATAYLBDTRN-VIFPVBQESA-N    		 C(CCNC(=O)CCCC=O)C[C@@H](C(=O)O)N; N[CH]
    (CCCCNC(=O)CCCC=O)C(O)=O; C(CCNC(=O)CCCC
    =O)CC(C(=O)O)N; N[C@@H](CCCCNC(=O)CCCC=O
    )C(O)=O    		 (2~{S})-2-azanyl-6-(5-oxidanylidenepentanoylamino)hexanoic acid
    17802 A1LWW 2 C24 H19 F2 N7 O2 InChI=1S/C24H19F2N7O2/c1-
    3-19(34)31-14-6-4-5-13(9-
    14)11-33-23(27)20(24(28)3
    5)17(32-33)8-7-15-16(25)1
    0-18-22(21(15)26)30-12(2)
    29-18/h3-6,9-10H,1,11,27H
    2,2H3,(H2,28,35)(H,29,30)
    (H,31,34);
    GKKSEORWFYILJW-UHFFFAOYSA-N    		 Cc1[nH]c2c(n1)cc(c(c2F)C#Cc3c(c(n(n3)Cc4
    cccc(c4)NC(=O)C=C)N)C(=O)N)F; Cc1[nH]c2c
    (F)c(C#Cc3nn(Cc4cccc(NC(=O)C=C)c4)c(N)c3
    C(N)=O)c(F)cc2n1    		 5-azanyl-3-[2-[4,6-bis(fluoranyl)-2-methyl-3~{H}-benzimidazol-5-yl]ethynyl]-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrazole-4-carboxamide
    17803 A1LWX
    CHEMBL441765    		 1 C19 H26 Cl2 N2 O InChI=1S/C19H26Cl2N2O/c1-
    22(19(24)13-14-8-9-15(20)
    16(21)12-14)17-6-2-3-7-18
    (17)23-10-4-5-11-23/h8-9,
    12,17-18H,2-7,10-11,13H2,
    1H3/t17-,18-/m1/s1;
    VQLPLYSROCPWFF-QZTJIDSGSA-N    		 CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)Cc3ccc(
    c(c3)Cl)Cl; CN([C@@H]1CCCC[C@H]1N2CCCC2)
    C(=O)Cc3ccc(Cl)c(Cl)c3; CN(C1CCCCC1N2CCC
    C2)C(=O)Cc3ccc(c(c3)Cl)Cl; CN([CH]1CCCC[
    CH]1N2CCCC2)C(=O)Cc3ccc(Cl)c(Cl)c3    		 2-(3,4-dichlorophenyl)-~{N}-methyl-~{N}-[(1~{R},2~{R})-2-pyrrolidin-1-ylcyclohexyl]ethanamide;
    U-50488H
    17804 A1LWZ 16 C22 H25 F4 N3 O InChI=1S/C22H25F4N3O/c23-
    20-17(28-13-15-5-8-16(9-6
    -15)22(24,25)26)10-11-18(
    21(20)27)29-19(30)12-7-14
    -3-1-2-4-14/h5-6,8-11,14,
    28H,1-4,7,12-13,27H2,(H,2
    9,30);
    WVYBWENXAUJICT-UHFFFAOYSA-N    		 c1cc(ccc1CNc2ccc(c(c2F)N)NC(=O)CCC3CCCC3
    )C(F)(F)F; Nc1c(F)c(NCc2ccc(cc2)C(F)(F)F
    )ccc1NC(=O)CCC3CCCC3    		 ~{N}-[2-azanyl-3-fluoranyl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3-cyclopentyl-propanamide
    17805 A1LX0 6 C17 H27 N4 O8 P2 S InChI=1S/C17H26N4O8P2S/c1
    -10-14(6-7-28-31(26,27)29
    -30(23,24)25)32-17(15(22)
    12-4-3-5-12)21(10)9-13-8-
    19-11(2)20-16(13)18/h8,12
    ,15,22H,3-7,9H2,1-2H3,(H4
    -,18,19,20,23,24,25,26,27
    )/p+1/t15-/m1/s1;
    FVAVQECWBZFMTG-OAHLLOKOSA-O    		 Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(
    O)=O)sc2[CH](O)C3CCC3)c(N)n1; Cc1c(sc([n
    +]1Cc2cnc(nc2N)C)C(C3CCC3)O)CCOP(=O)(O)O
    P(=O)(O)O; Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C
    @@H](C3CCC3)O)CCOP(=O)(O)OP(=O)(O)O; Cc1
    ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=
    O)sc2[C@H](O)C3CCC3)c(N)n1    		 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[(~{R})-cyclobutyl(oxidanyl)methyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
    17806 A1LX1 1 C18 H14 F3 N5 O2 InChI=1S/C18H14F3N5O2/c19
    -18(20,21)12-4-6-14(7-5-1
    2)26-17(28)25(16(27)15(11
    -22)24-26)10-8-13-3-1-2-9
    -23-13/h1-7,9,11,22H,8,10
    H2/b22-11-;
    YEBJSFQNRVLLRG-JJFYIABZSA-N    		 c1ccnc(c1)CCN2C(=O)C(=NN(C2=O)c3ccc(cc3)
    C(F)(F)F)C=N; FC(F)(F)c1ccc(cc1)N2N=C(C=
    N)C(=O)N(CCc3ccccn3)C2=O; [H]/N=C\C1=NN(
    C(=O)N(C1=O)CCc2ccccn2)c3ccc(cc3)C(F)(F)
    F    		 6-(iminomethyl)-4-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
    17807 A1LX2 1 C18 H11 F4 N5 O3 InChI=1S/C18H11F4N5O3/c19
    -12-7-10(4-5-11(12)18(20,
    21)22)27-17(30)26(16(29)1
    4(8-23)25-27)9-15(28)13-3
    -1-2-6-24-13/h1-8,23H,9H2
    /b23-8-;
    BYGLKGASANHTOA-NYAPKIOYSA-N    		 [H]/N=C\C1=NN(C(=O)N(C1=O)CC(=O)c2ccccn2
    )c3ccc(c(c3)F)C(F)(F)F; Fc1cc(ccc1C(F)(F
    )F)N2N=C(C=N)C(=O)N(CC(=O)c3ccccn3)C2=O;
    c1ccnc(c1)C(=O)CN2C(=O)C(=NN(C2=O)c3ccc
    (c(c3)F)C(F)(F)F)C=N    		 2-(3-fluoro-4-(trifluoromethyl)phenyl)-6-(iminomethyl)-4-(2-oxo-2-(pyridin-2-yl)ethyl)-1,2,4-triazine-3,5(2H,4H)-dione
    17808 A1LX3
    CHEMBL1201257    		 2 C20 H23 N InChI=1S/C20H23N/c1-21-14
    -6-12-20-13-11-15(16-7-2-
    4-9-18(16)20)17-8-3-5-10-
    19(17)20/h2-5,7-10,15,21H
    ,6,11-14H2,1H3/t15-,20+;
    QSLMDECMDJKHMQ-GSXCWMCISA-N    		 CNCCCC12CCC(c3c1cccc3)c4c2cccc4; CNCCC[C
    ]12CC[CH](c3ccccc13)c4ccccc24; CNCCC[C@@
    ]12CC[C@@H](c3ccccc13)c4ccccc24    		 ~{N}-methyl-3-(1-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2(7),3,5,9,11,13-hexaenyl)propan-1-amine;
    Maprotiline
    17809 A1LX4
    CHEMBL641
    DB00289    		 4 C17 H21 N O InChI=1S/C17H21NO/c1-14-8
    -6-7-11-16(14)19-17(12-13
    -18-2)15-9-4-3-5-10-15/h3
    -11,17-18H,12-13H2,1-2H3/
    t17-/m1/s1;
    VHGCDTVCOLNTBX-QGZVFWFLSA-N    		 CNCC[CH](Oc1ccccc1C)c2ccccc2; CNCC[C@@H]
    (Oc1ccccc1C)c2ccccc2; Cc1ccccc1O[C@H](CC
    NC)c2ccccc2; Cc1ccccc1OC(CCNC)c2ccccc2    		 (3R)-N-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine;
    Atomoxetine
    17810 A1LX5
    CHEMBL51697    		 2 C16 H18 N2 InChI=1S/C16H18N2/c1-18-1
    0-14(12-6-3-2-4-7-12)13-8
    -5-9-16(17)15(13)11-18/h2
    -9,14H,10-11,17H2,1H3/t14
    -/m0/s1;
    XXPANQJNYNUNES-AWEZNQCLSA-N    		 CN1C[CH](c2ccccc2)c3cccc(N)c3C1; CN1C[C@
    @H](c2ccccc2)c3cccc(N)c3C1; CN1Cc2c(cccc
    2N)C(C1)c3ccccc3; CN1Cc2c(cccc2N)[C@@H](
    C1)c3ccccc3    		 (4S)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine;
    Nomifensine
    17811 A1LX6
    CHEMBL4748805    		 1 C17 H19 N O InChI=1S/C17H19NO/c1-18-1
    1-12-19-17(14-7-3-2-4-8-1
    4)16-10-6-5-9-15(16)13-18
    /h2-10,17H,11-13H2,1H3/t1
    7-/m0/s1;
    RGPDEAGGEXEMMM-KRWDZBQOSA-N    		 CN1CCOC(c2ccccc2C1)c3ccccc3; CN1CCO[CH](
    c2ccccc2)c3ccccc3C1; CN1CCO[C@@H](c2cccc
    c2)c3ccccc3C1; CN1CCO[C@H](c2ccccc2C1)c3
    ccccc3    		 (1S)-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;
    Nefopam
    17812 A1LX7 4 C25 H47 O13 P InChI=1S/C25H47O13P/c1-3-
    5-7-9-11-13-18(26)35-15-1
    7(37-19(27)14-12-10-8-6-4
    -2)16-36-39(33,34)38-25-2
    3(31)21(29)20(28)22(30)24
    (25)32/h17,20-25,28-32H,3
    -16H2,1-2H3,(H,33,34)/t17
    -,20-,21-,22+,23-,24-,25-
    /m1/s1;
    UPUKKDCTWWVPCJ-OZRWLNDDSA-N    		 CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O
    )O)O)O)O)OC(=O)CCCCCCC; CCCCCCCC(=O)OC[C
    @H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)
    [C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC;
    CCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH
    ](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CC
    CCCCC; CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1
    [C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(
    =O)CCCCCCC    		 [(2R)-2-octanoyloxy-3-[oxidanyl-[(2R,3R,5S,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate
    17813 A1LXA 2 C6 H10 O5 InChI=1S/C6H10O5/c1-3-4(7
    )2-6(10,11-3)5(8)9/h3-4,7
    ,10H,2H2,1H3,(H,8,9)/t3-,
    4-,6-/m0/s1;
    YHDMJIUDFRWPAD-FKZODXBYSA-N    		 C[C@H]1[C@H](C[C@](O1)(C(=O)O)O)O; C[CH]
    1O[C](O)(C[CH]1O)C(O)=O; C[C@@H]1O[C@@](
    O)(C[C@@H]1O)C(O)=O; CC1C(CC(O1)(C(=O)O)
    O)O    		 L-2-keto-3-deoxyfuconate;
    (2~{S},4~{S},5~{S})-5-methyl-2,4-bis(oxidanyl)oxolane-2-carboxylic acid
    17814 A1LXB 2 C6 H8 O5 InChI=1S/C6H8O5/c1-3-4(7)
    2-6(10,11-3)5(8)9/h3,10H,
    2H2,1H3,(H,8,9)/t3-,6-/m0
    /s1;
    RVGZVGXMALCWOM-DZSWIPIPSA-N    		 C[C@H]1C(=O)C[C@](O1)(C(=O)O)O; CC1C(=O)
    CC(O1)(C(=O)O)O; C[CH]1O[C](O)(CC1=O)C(O
    )=O; C[C@@H]1O[C@@](O)(CC1=O)C(O)=O    		 L-2,4-diketo-3-deoxyfuconate;
    (2~{S},5~{S})-5-methyl-2-oxidanyl-4-oxidanylidene-oxolane-2-carboxylic acid
    17815 A1LXC 2 C36 H32 O16 InChI=1S/C36H32O16/c37-20
    -6-1-16(11-24(20)41)13-27
    (34(45)46)50-29(44)10-5-1
    8-3-9-23(40)33-30(18)31(3
    2(52-33)19-4-8-22(39)26(4
    3)15-19)36(49)51-28(35(47
    )48)14-17-2-7-21(38)25(42
    )12-17/h1-4,6-9,11-12,15,
    27-28,31-32,37-43H,5,10,1
    3-14H2,(H,45,46)(H,47,48)
    /t27-,28-,31+,32-/m1/s1;
    JUFYZLWTPPZFMH-MZBUKOFNSA-N    		 c1cc(c(cc1CC(C(=O)O)OC(=O)CCc2ccc(c3c2C(
    C(O3)c4ccc(c(c4)O)O)C(=O)OC(Cc5ccc(c(c5)
    O)O)C(=O)O)O)O)O; OC(=O)[CH](Cc1ccc(O)c(
    O)c1)OC(=O)CCc2ccc(O)c3O[CH]([CH](C(=O)O
    [CH](Cc4ccc(O)c(O)c4)C(O)=O)c23)c5ccc(O)
    c(O)c5; OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(
    =O)CCc2ccc(O)c3O[C@@H]([C@@H](C(=O)O[C@H
    ](Cc4ccc(O)c(O)c4)C(O)=O)c23)c5ccc(O)c(O
    )c5; c1cc(c(cc1C[C@H](C(=O)O)OC(=O)CCc2c
    cc(c3c2[C@@H]([C@H](O3)c4ccc(c(c4)O)O)C(
    =O)O[C@H](Cc5ccc(c(c5)O)O)C(=O)O)O)O)O    		 Salvianolic Acid B
    17816 A1LXD 3 C5 H8 O5 InChI=1S/C5H8O5/c6-3-1-5(
    9,4(7)8)10-2-3/h3,6,9H,1-
    2H2,(H,7,8)/t3-,5-/m0/s1;
    DONPUMGGARYEMQ-UCORVYFPSA-N    		 O[C@@H]1CO[C@@](O)(C1)C(O)=O; C1C(COC1(C
    (=O)O)O)O; C1[C@@H](CO[C@@]1(C(=O)O)O)O;
    O[CH]1CO[C](O)(C1)C(O)=O    		 D-2-keto-3-deoxypentonate;
    (2~{S},4~{S})-2,4-bis(oxidanyl)oxolane-2-carboxylic acid
    17817 A1LXF 8 C11 H11 B F O5 InChI=1S/C11H11BFO5/c1-6(
    11(14)15)5-9-10-7(12(16,1
    7)18-9)3-2-4-8(10)13/h2-4
    ,9,16-17H,1,5H2,(H,14,15)
    /q-1/t9-/m1/s1;
    CCVJYJDJQZZSRS-SECBINFHSA-N    		 OC(=O)C(=C)C[CH]1O[B-](O)(O)c2cccc(F)c12
    ; [B-]1(c2cccc(c2C(O1)CC(=C)C(=O)O)F)(O)
    O; OC(=O)C(=C)C[C@H]1O[B-](O)(O)c2cccc(F
    )c12; [B-]1(c2cccc(c2[C@H](O1)CC(=C)C(=O
    )O)F)(O)O    		 2-[[(9R)-2-fluoranyl-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]methyl]prop-2-enoic acid
    17818 A1LXG 2 C14 H17 B N O6 InChI=1S/C14H17BNO6/c1-8(
    14(17)18)4-13-11-3-2-9(21
    -10-6-16-7-10)5-12(11)15(
    19,20)22-13/h2-3,5,10,13,
    16,19-20H,1,4,6-7H2,(H,17
    ,18)/q-1/t13-/m1/s1;
    JUFYVFSDLSYUPR-CYBMUJFWSA-N    		 [B-]1(c2cc(ccc2[C@H](O1)CC(=C)C(=O)O)OC3
    CNC3)(O)O; OC(=O)C(=C)C[CH]1O[B-](O)(O)c
    2cc(OC3CNC3)ccc12; OC(=O)C(=C)C[C@H]1O[B
    -](O)(O)c2cc(OC3CNC3)ccc12; [B-]1(c2cc(c
    cc2C(O1)CC(=C)C(=O)O)OC3CNC3)(O)O    		 2-[[(3~{R})-6-(azetidin-3-yloxy)-1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-3-yl]methyl]prop-2-enoic acid
    17819 A1LXH 3 C18 H18 B O7 InChI=1S/C18H18BO7/c1-11(
    18(20)21)9-17-15-10-14(7-
    8-16(15)19(22,23)26-17)25
    -13-5-3-12(24-2)4-6-13/h3
    -8,10,17,22-23H,1,9H2,2H3
    ,(H,20,21)/q-1/t17-/m1/s1;
    LKZWSGRMMVRPIY-QGZVFWFLSA-N    		 [B-]1(c2ccc(cc2[C@H](O1)CC(=C)C(=O)O)Oc3
    ccc(cc3)OC)(O)O; COc1ccc(Oc2ccc3c(c2)[CH
    ](CC(=C)C(O)=O)O[B-]3(O)O)cc1; [B-]1(c2c
    cc(cc2C(O1)CC(=C)C(=O)O)Oc3ccc(cc3)OC)(O
    )O; COc1ccc(Oc2ccc3c(c2)[C@@H](CC(=C)C(O
    )=O)O[B-]3(O)O)cc1    		 2-[[(9~{R})-3-(4-methoxyphenoxy)-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]methyl]prop-2-enoic acid
    17820 A1LXK 3 C10 H16 N5 O9 P InChI=1S/C10H16N5O9P/c11-
    9-13-7-6(8(19)14-9)12-10(
    20)15(7)5(18)1-3(16)4(17)
    2-24-25(21,22)23/h3-5,16-
    18H,1-2H2,(H,12,20)(H2,21
    ,22,23)(H3,11,13,14,19)/t
    3-,4+,5-/m0/s1;
    RDUREGGLHYLIPW-LMVFSUKVSA-N    		 C(C(C(COP(=O)(O)O)O)O)C(N1C2=C(C(=O)NC(=
    N2)N)NC1=O)O; C([C@@H]([C@@H](COP(=O)(O)
    O)O)O)[C@@H](N1C2=C(C(=O)NC(=N2)N)NC1=O)
    O; NC1=NC2=C(NC(=O)N2[C@@H](O)C[C@H](O)[
    C@H](O)CO[P](O)(O)=O)C(=O)N1; NC1=NC2=C(
    NC(=O)N2[CH](O)C[CH](O)[CH](O)CO[P](O)(O
    )=O)C(=O)N1    		 [(2~{R},3~{S},5~{S})-5-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydropurin-9-yl]-2,3,5-tris(oxidanyl)pentyl] dihydrogen phosphate
    17821 A1LXL
    CHEMBL221542
    DB14038    		 6 C29 H50 O InChI=1S/C29H50O/c1-7-21(
    19(2)3)9-8-20(4)25-12-13-
    26-24-11-10-22-18-23(30)1
    4-16-28(22,5)27(24)15-17-
    29(25,26)6/h10,19-21,23-2
    7,30H,7-9,11-18H2,1-6H3/t
    20-,21-,23+,24+,25-,26+,2
    7+,28+,29-/m1/s1;
    KZJWDPNRJALLNS-VJSFXXLFSA-N    		 CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3
    CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
    )C(C)C; CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H
    ]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@
    @H](C4)O)C)C)C(C)C; CC[CH](CC[CH](C)[CH]
    1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3
    CC[C]12C)C(C)C; CCC(CCC(C)C1CCC2C1(CCC3C
    2CC=C4C3(CCC(C4)O)C)C)C(C)C    		 Beta-Sitosterol;
    (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
    17822 A1LXN
    CHEMBL3233216    		 0 C6 H7 N5 O InChI=1S/C6H7N5O/c1-2-8-3
    -4(9-2)10-6(7)11-5(3)12/h
    1H3,(H4,7,8,9,10,11,12);
    DJGMEMUXTWZGIC-UHFFFAOYSA-N    		 Cc1[nH]c2c(n1)C(=O)NC(=N2)N; Cc1[nH]c2N=
    C(N)NC(=O)c2n1    		 2-azanyl-8-methyl-1,9-dihydropurin-6-one
    17823 A1LXO 3 C27 H38 N2 O3 InChI=1S/C27H38N2O3/c1-21
    -8-12-25(13-9-21)32-19-5-
    17-29(18-16-22-6-3-2-4-7-
    22)24-11-14-26(28)23(20-2
    4)10-15-27(30)31/h8-9,11-
    14,20,22H,2-7,10,15-19,28
    H2,1H3,(H,30,31);
    HZQMXFAGAHDOBZ-UHFFFAOYSA-N    		 Cc1ccc(OCCCN(CCC2CCCCC2)c3ccc(N)c(CCC(O)
    =O)c3)cc1; Cc1ccc(cc1)OCCCN(CCC2CCCCC2)c
    3ccc(c(c3)CCC(=O)O)N    		 3-[2-azanyl-5-[2-cyclohexylethyl-[3-(4-methylphenoxy)propyl]amino]phenyl]propanoic acid
    17824 A1LXP
    CHEMBL173929
    DB00137    		 12 C40 H56 O2 InChI=1S/C40H56O2/c1-29(1
    7-13-19-31(3)21-23-37-33(
    5)25-35(41)27-39(37,7)8)1
    5-11-12-16-30(2)18-14-20-
    32(4)22-24-38-34(6)26-36(
    42)28-40(38,9)10/h11-25,3
    5-37,41-42H,26-28H2,1-10H
    3/b12-11+,17-13+,18-14+,2
    3-21+,24-22+,29-15+,30-16
    +,31-19+,32-20+/t35-,36+,
    37-/m0/s1;
    KBPHJBAIARWVSC-RGZFRNHPSA-N    		 CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](O
    )CC1(C)C)C=CC=C(C)C=C[CH]2C(=C[CH](O)CC2
    (C)C)C; CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C
    (=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C
    /[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C; CC1
    =C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C
    )C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C; CC
    (=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C
    @@H](O)CC1(C)C)/C=C/C=C(C)/C=C/[C@H]2C(=
    C[C@H](O)CC2(C)C)C    		 Lutein;
    (3R,3'R,6'R)-beta,epsilon-Carotene-3,3'-diol;
    (1~{R})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
    17825 A1LXQ 5 C17 H13 N O6 InChI=1S/C17H13NO6/c1-22-
    16(20)10-5-9(6-11(7-10)17
    (21)23-2)14-8-12-13(24-14
    )3-4-18-15(12)19/h3-8H,1-
    2H3,(H,18,19);
    RYAJKWVOTXPFPC-UHFFFAOYSA-N    		 COC(=O)c1cc(cc(c1)C(=O)OC)c2cc3c(o2)C=CN
    C3=O; COC(=O)c1cc(cc(c1)c2oc3C=CNC(=O)c3
    c2)C(=O)OC    		 dimethyl 5-(4-oxidanylidene-5~{H}-furo[3,2-c]pyridin-2-yl)benzene-1,3-dicarboxylate
    17826 A1LXR 2 C38 H77 N O3 InChI=1S/C38H77NO3/c1-3-5
    -7-9-11-13-15-17-18-19-20
    -22-24-26-28-30-32-34-38(
    42)39-36(35-40)37(41)33-3
    1-29-27-25-23-21-16-14-12
    -10-8-6-4-2/h36-37,40-41H
    ,3-35H2,1-2H3,(H,39,42)/t
    36-,37+/m0/s1;
    ZWAUSWHRQBSECP-PQQNNWGCSA-N    		 CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H
    ](CCCCCCCCCCCCCCC)O; CCCCCCCCCCCCCCCCCCC
    C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC;
    CCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO)[CH](O
    )CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCC(=
    O)NC(CO)C(CCCCCCCCCCCCCCC)O    		 Cer(d18:0/20:0);
    N-(eicosanoyl)-dihydroceramide;
    N-(eicosanoyl)-sphinganine
    17827 A1LXS 0 C12 H14 F I N3 O6 P InChI=1S/C12H14FIN3O6P/c1
    -5-8-6(14)2-17(11(8)16-4-
    15-5)12-9(13)10(18)7(23-1
    2)3-22-24(19,20)21/h2,4,7
    ,9-10,12,18H,3H2,1H3,(H2,
    19,20,21)/t7-,9+,10-,12-/
    m1/s1;
    GLTADVOSHVFARN-DLYFRVTGSA-N    		 Cc1c2c(cn(c2ncn1)[C@H]3[C@H]([C@@H]([C@H
    ](O3)COP(=O)(O)O)O)F)I; Cc1c2c(cn(c2ncn1
    )C3C(C(C(O3)COP(=O)(O)O)O)F)I; Cc1ncnc2n
    (cc(I)c12)[CH]3O[CH](CO[P](O)(O)=O)[CH](
    O)[CH]3F; Cc1ncnc2n(cc(I)c12)[C@@H]3O[C@
    H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F    		 [(2~{R},3~{R},4~{S},5~{R})-4-fluoranyl-5-(5-iodanyl-4-methyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    17828 A1LXU 1 C14 H20 N4 O8 InChI=1S/C14H20N4O8/c1-6(
    20)2-18-9(23)4-17(3-7(21)
    11(24)8(22)5-19)12-10(18)
    13(25)16-14(26)15-12/h7-8
    ,11,19,21-22,24H,2-5H2,1H
    3,(H2,15,16,25,26)/t7-,8+
    ,11-/m0/s1;
    HUQODSLWOXPUOK-RNSXUZJQSA-N    		 CC(=O)CN1C(=O)CN(C[C@H](O)[C@H](O)[C@H](
    O)CO)C2=C1C(=O)NC(=O)N2; CC(=O)CN1C(=O)C
    N(C2=C1C(=O)NC(=O)N2)CC(C(C(CO)O)O)O; CC
    (=O)CN1C(=O)CN(C2=C1C(=O)NC(=O)N2)C[C@@H
    ]([C@@H]([C@@H](CO)O)O)O; CC(=O)CN1C(=O)
    CN(C[CH](O)[CH](O)[CH](O)CO)C2=C1C(=O)NC
    (=O)N2    		 5-(2-oxidanylidenepropyl)-8-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)pentyl]-1,7-dihydropteridine-2,4,6-trione
    17829 A1LXV
    CHEMBL3417704    		 1 C46 H55 N7 O7 S InChI=1S/C46H55N7O7S/c1-3
    3-43(41(49(4)47-33)32-60-
    36-19-17-35(18-20-36)51-2
    2-24-52(25-23-51)61(56,57
    )48(2)3)40-14-8-13-38-39(
    15-9-29-59-42-16-7-11-34-
    10-5-6-12-37(34)42)45(46(
    54)55)53(44(38)40)26-21-5
    0-27-30-58-31-28-50/h5-8,
    10-14,16-20H,9,15,21-32H2
    ,1-4H3,(H,54,55);
    XMVAWGSQPHFXKU-UHFFFAOYSA-N    		 Cc1c(c(n(n1)C)COc2ccc(cc2)N3CCN(CC3)S(=O
    )(=O)N(C)C)c4cccc5c4n(c(c5CCCOc6cccc7c6c
    ccc7)C(=O)O)CCN8CCOCC8; CN(C)[S](=O)(=O)
    N1CCN(CC1)c2ccc(OCc3n(C)nc(C)c3c4cccc5c(
    CCCOc6cccc7ccccc67)c(n(CCN8CCOCC8)c45)C(
    O)=O)cc2    		 A-1210477;
    1668553-26-1
    17830 A1LXW 1 C8 H8 O3 InChI=1S/C8H8O3/c1-5-4-6(
    8(10)11)2-3-7(5)9/h2-4,9H
    ,1H3,(H,10,11);
    LTFHNKUKQYVHDX-UHFFFAOYSA-N    		 Cc1cc(ccc1O)C(=O)O; Cc1cc(ccc1O)C(O)=O 3-methyl-4-oxidanyl-benzoic acid
    17831 A1LXX 3 C18 H38 N O2 InChI=1S/C18H37NO2/c1-4-5
    -6-7-8-9-10-11-12-13-16-1
    9(2,3)17-14-15-18(20)21/h
    4-17H2,1-3H3/p+1;
    ZFVNBVQBIZJUEY-UHFFFAOYSA-O    		 CCCCCCCCCCCC[N+](C)(C)CCCC(O)=O; CCCCCCC
    CCCCC[N+](C)(C)CCCC(=O)O    		 4-[dodecyl(dimethyl)-$l^{4}-azanyl]butanoic acid
    17832 A1LXY
    CHEMBL494480
    DB18910    		 2 C24 H28 N2 O3 InChI=1S/C24H28N2O3/c1-3-
    26(4-2)23(28)18-10-8-17(9
    -11-18)19-16-24(12-14-25-
    15-13-24)29-21-7-5-6-20(2
    7)22(19)21/h5-11,16,25,27
    H,3-4,12-15H2,1-2H3;
    OPIKUXLJQFYMSC-UHFFFAOYSA-N    		 CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4c
    ccc(O)c24; CCN(CC)C(=O)c1ccc(cc1)C2=CC3(
    CCNCC3)Oc4c2c(ccc4)O    		 ~{N},~{N}-diethyl-4-(5-oxidanylspiro[chromene-2,4'-piperidine]-4-yl)benzamide
    17833 A1LY0 4 C53 H67 N9 O6 S2 InChI=1S/C53H67N9O6S2/c1-
    31-33(3)70-52-45(31)46-36
    -21-23-39(24-22-36)68-26-
    14-10-12-16-43(64)58-48(5
    3(5,6)7)51(67)61-29-38(63
    )27-42(61)50(66)57-40(35-
    17-19-37(20-18-35)47-32(2
    )55-30-69-47)15-11-8-9-13
    -25-54-44(65)28-41(56-46)
    49-60-59-34(4)62(49)52/h1
    7-24,30,38,40-42,48,63H,8
    -16,25-29H2,1-7H3,(H,54,6
    5)(H,57,66)(H,58,64)/t38-
    ,40+,41+,42+,48-/m1/s1;
    YABHYBSKVQYRGI-SVRJHHFNSA-N    		 Cc1c(sc-2c1C3=NC(CC(=O)NCCCCCCC(NC(=O)C4
    CC(CN4C(=O)C(NC(=O)CCCCCOc5ccc3cc5)C(C)(
    C)C)O)c6ccc(cc6)c7c(ncs7)C)c8n2c(nn8)C)C
    ; Cc1c(sc-2c1C3=N[C@@H](CC(=O)NCCCCCC[C@
    H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC
    (=O)CCCCCOc5ccc3cc5)C(C)(C)C)O)c6ccc(cc6
    )c7c(ncs7)C)c8n2c(nn8)C)C; Cc1sc2n3c(C)n
    nc3[CH]4CC(=O)NCCCCCC[CH](NC(=O)[CH]5C[C
    H](O)CN5C(=O)[CH](NC(=O)CCCCCOc6ccc(cc6)
    C(=N4)c2c1C)C(C)(C)C)c7ccc(cc7)c8scnc8C;
    Cc1sc2n3c(C)nnc3[C@@H]4CC(=O)NCCCCCC[C@
    H](NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@@H]
    (NC(=O)CCCCCOc6ccc(cc6)C(=N4)c2c1C)C(C)(
    C)C)c7ccc(cc7)c8scnc8C    		 SHD931
    17834 A1LY1
    CHEMBL3686884
    DB21222    		 2 C32 H37 N5 O6 InChI=1S/C32H37N5O6/c1-33
    -32(40)37-14-10-25-19-29(
    28(21-27(25)37)42-18-17-4
    1-2)43-26-7-11-34-30(20-2
    6)35-31(39)24-5-3-22(4-6-
    24)23-8-12-36(13-9-23)15-
    16-38/h3-7,10-11,14,19-21
    ,23,38H,8-9,12-13,15-18H2
    ,1-2H3,(H,33,40)(H,34,35,
    39);
    IBHOLSBDZMIPPT-UHFFFAOYSA-N    		 CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(cc4)
    C5CCN(CCO)CC5)c3)c(OCCOC)cc12; CNC(=O)n1
    ccc2c1cc(c(c2)Oc3ccnc(c3)NC(=O)c4ccc(cc4
    )C5CCN(CC5)CCO)OCCOC    		 Tasurgratinib;
    E-7090
    17835 A1LY2
    CHEMBL82298    		 1 C9 H9 N3 InChI=1S/C9H9N3/c1-3-10-4
    -2-8(1)5-9-6-11-7-12-9/h1
    -4,6-7H,5H2,(H,11,12);
    DFVSGZHJSIEEQQ-UHFFFAOYSA-N    		 C(c1ccncc1)c2c[nH]cn2; c1cnccc1Cc2c[nH]c
    n2    		 4-(1H-imidazol-4-ylmethyl)pyridine
    17836 A1LY3
    CHEMBL19173    		 1 C13 H16 N2 O InChI=1S/C13H16N2O/c1-2-5
    -12(6-3-1)10-16-8-4-7-13-
    9-14-11-15-13/h1-3,5-6,9,
    11H,4,7-8,10H2,(H,14,15);
    WNWALBVQAAIULR-UHFFFAOYSA-N    		 c1ccc(cc1)COCCCc2cnc[nH]2; C(COCc1ccccc1
    )Cc2[nH]cnc2    		 5-(3-phenylmethoxypropyl)-1H-imidazole
    17837 A1LY4
    CHEMBL18661    		 2 C9 H15 N3 InChI=1S/C9H15N3/c1-3-10-
    4-2-8(1)5-9-6-11-7-12-9/h
    6-8,10H,1-5H2,(H,11,12);
    MCNGUYXRBCIGOV-UHFFFAOYSA-N    		 c1c([nH]cn1)CC2CCNCC2; C1CC(CCN1)Cc2[nH]
    cnc2    		 4-(1H-imidazol-5-ylmethyl)piperidine
    17838 A1LYA 0 C42 H82 N O8 P InChI=1S/C42H82NO8P/c1-6-
    8-10-12-14-16-18-20-21-23
    -25-27-29-31-33-35-42(45)
    51-40(39-50-52(46,47)49-3
    7-36-43(3,4)5)38-48-41(44
    )34-32-30-28-26-24-22-19-
    17-15-13-11-9-7-2/h17,19,
    40H,6-16,18,20-39H2,1-5H3
    /b19-17+/t40-/m1/s1;
    LJUDFFWSOQEQKW-NTUCYIKDSA-N    		 CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC
    CCC/C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C
    )C; CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)C
    CCCCCCC=CCCCCCC)CO[P]([O-])(=O)OCC[N+](C
    )(C)C; CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(
    =O)CCCCCCC\C=C\CCCCCC)CO[P]([O-])(=O)OCC
    [N+](C)(C)C; CCCCCCCCCCCCCCCCCC(=O)OC(CO
    C(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N
    +](C)(C)C    		 [(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-octadecanoyloxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate
    17839 A1LYC
    CHEMBL594671    		 2 C14 H15 Cl N2 O S InChI=1S/C14H15ClN2OS/c1-
    9(2)12(10-3-5-11(15)6-4-1
    0)13(18)17-14-16-7-8-19-1
    4/h3-9,12H,1-2H3,(H,16,17
    ,18)/t12-/m0/s1;
    AZYDQCGCBQYFSE-LBPRGKRZSA-N    		 CC(C)[CH](C(=O)Nc1sccn1)c2ccc(Cl)cc2; CC
    (C)[C@H](C(=O)Nc1sccn1)c2ccc(Cl)cc2; CC(
    C)C(c1ccc(cc1)Cl)C(=O)Nc2nccs2; CC(C)[C@
    @H](c1ccc(cc1)Cl)C(=O)Nc2nccs2    		 (2~{S})-2-(4-chlorophenyl)-3-methyl-~{N}-(1,3-thiazol-2-yl)butanamide
    17840 A1LYD
    CHEMBL3353541
    DB15406    		 1 C25 H25 Cl N2 O4 S InChI=1S/C25H25ClN2O4S/c1
    -25(11-13-28(25)23(31)20-
    16-33-21-9-3-2-8-19(20)21
    )24(32)27(12-5-10-22(29)3
    0)15-17-6-4-7-18(26)14-17
    /h2-4,6-9,14,16H,5,10-13,
    15H2,1H3,(H,29,30)/t25-/m
    1/s1;
    MPMKMQHJHDHPBE-RUZDIDTESA-N    		 CC1(CCN1C(=O)c2csc3c2cccc3)C(=O)N(CCCC(=
    O)O)Cc4cccc(c4)Cl; C[C@@]1(CCN1C(=O)c2cs
    c3ccccc23)C(=O)N(CCCC(O)=O)Cc4cccc(Cl)c4
    ; C[C]1(CCN1C(=O)c2csc3ccccc23)C(=O)N(CC
    CC(O)=O)Cc4cccc(Cl)c4; C[C@@]1(CCN1C(=O)
    c2csc3c2cccc3)C(=O)N(CCCC(=O)O)Cc4cccc(c
    4)Cl    		 GLPG-0974;
    4-[[(2~{R})-1-(1-benzothiophen-3-ylcarbonyl)-2-methyl-azetidin-2-yl]carbonyl-[(3-chlorophenyl)methyl]amino]butanoic acid
    17841 A1LYE 4 C11 H16 N4 O2 InChI=1S/C11H16N4O2/c1-6(
    2)9-11(17)14-8(10(16)15-9
    )3-7-4-12-5-13-7/h4-6,8-9
    H,3H2,1-2H3,(H,12,13)(H,1
    4,17)(H,15,16)/t8-,9-/m0/
    s1;
    CNEIXWVYFRHWEJ-IUCAKERBSA-N    		 CC(C)[CH]1NC(=O)[CH](Cc2c[nH]cn2)NC1=O;
    CC(C)C1C(=O)NC(C(=O)N1)Cc2c[nH]cn2; CC(C
    )[C@H]1C(=O)N[C@H](C(=O)N1)Cc2c[nH]cn2;
    CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC1=
    O    		 (3~{S},6~{S})-3-(1~{H}-imidazol-4-ylmethyl)-6-propan-2-yl-piperazine-2,5-dione
    17842 A1LYF 4 C11 H14 N4 O2 InChI=1S/C11H14N4O2/c1-6(
    2)9-11(17)14-8(10(16)15-9
    )3-7-4-12-5-13-7/h3-6,9H,
    1-2H3,(H,12,13)(H,14,17)(
    H,15,16)/b8-3-/t9-/m0/s1;
    VFDJEJCELMPUBS-CHDHTGKKSA-N    		 CC(C)[C@H]1C(=O)N/C(=C\c2c[nH]cn2)/C(=O)
    N1; CC(C)[C@@H]1NC(=O)\C(NC1=O)=C\c2c[nH
    ]cn2; CC(C)C1C(=O)NC(=Cc2c[nH]cn2)C(=O)N
    1; CC(C)[CH]1NC(=O)C(NC1=O)=Cc2c[nH]cn2    		 (3~{Z},6~{S})-3-(1~{H}-imidazol-4-ylmethylidene)-6-propan-2-yl-piperazine-2,5-dione
    17843 A1LYG 1 C13 H16 O4 InChI=1S/C13H16O4/c1-7-3-
    9(12(17-2)6-11(7)14)4-8-5
    -10(8)13(15)16/h3,6,8,10,
    14H,4-5H2,1-2H3,(H,15,16)
    /t8-,10+/m1/s1;
    DVSCOKYOSRODMZ-SCZZXKLOSA-N    		 Cc1cc(c(cc1O)OC)CC2CC2C(=O)O; COc1cc(O)c
    (C)cc1C[CH]2C[CH]2C(O)=O; Cc1cc(c(cc1O)O
    C)C[C@@H]2C[C@@H]2C(=O)O; COc1cc(O)c(C)c
    c1C[C@@H]2C[C@@H]2C(O)=O    		 (1~{S},2~{S})-2-[(2-methoxy-5-methyl-4-oxidanyl-phenyl)methyl]cyclopropane-1-carboxylic acid
    17844 A1LYJ 6 C12 H12 N2 O3 S InChI=1S/C12H12N2O3S/c1-1
    6-8-5-3-4-7(10(8)17-2)6-9
    -11(15)14-12(13)18-9/h3-6
    H,1-2H3,(H2,13,14,15)/b9-
    6+;
    GUZXOEURHZVATE-RMKNXTFCSA-N    		 [H]/N=C\1/NC(=O)/C(=C\c2cccc(c2OC)OC)/S1
    ; COc1cccc(C=C2SC(=N)NC2=O)c1OC; COc1ccc
    c(c1OC)C=C2C(=O)NC(=N)S2; COc1cccc(/C=C2
    /SC(=N)NC2=O)c1OC    		 (5E)-2-azanylidene-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
    17845 A1LYK 0 C17 H17 N O3 InChI=1S/C17H17NO3/c1-18(
    2)9-10-20-12-7-8-16-14(11
    -12)17(19)13-5-3-4-6-15(1
    3)21-16/h3-8,11H,9-10H2,1
    -2H3;
    ZMRHVXPPMFZZHV-UHFFFAOYSA-N    		 CN(C)CCOc1ccc2c(c1)C(=O)c3ccccc3O2; CN(C
    )CCOc1ccc2Oc3ccccc3C(=O)c2c1    		 2-[2-(dimethylamino)ethoxy]xanthen-9-one
    17846 A1LYL
    CHEMBL1645555    		 0 C16 H19 N3 O InChI=1S/C16H19N3O/c1-11-
    16-14(6-7-17-11)13-5-4-12
    (10-15(13)18-16)20-9-8-19
    (2)3/h4-7,10,18H,8-9H2,1-
    3H3;
    RMAYMVOWWDYRGB-UHFFFAOYSA-N    		 CN(C)CCOc1ccc2c([nH]c3c(C)nccc23)c1; Cc1
    c2c(ccn1)c3ccc(cc3[nH]2)OCCN(C)C    		 ~{N},~{N}-dimethyl-2-[(1-methyl-9~{H}-pyrido[3,4-b]indol-7-yl)oxy]ethanamine
    17847 A1LYN 5 C10 H22 O3 InChI=1S/C10H22O3/c11-8-6
    -4-2-1-3-5-7-10(13)9-12/h
    10-13H,1-9H2/t10-/m0/s1;
    RHINSRUDDXGHLV-JTQLQIEISA-N    		 OCCCCCCCC[CH](O)CO; C(CCCCO)CCCC(CO)O; C
    (CCCCO)CCC[C@@H](CO)O; OCCCCCCCC[C@H](O)
    CO    		 (2S)-decane-1,2,10-triol
    17848 A1LYO 0 C58 H70 N26 O12 InChI=1S/C58H70N26O12/c1-
    77-21-29-17-35(77)51(89)6
    1-13-9-33(59)49(87)75-41-
    27-83(7)47(73-41)57(95)67
    -31-19-38(80(4)23-31)54(9
    2)64-16-12-44(86)70-40-26
    -82(6)46(72-40)56(94)66-3
    0-18-36(78(2)22-30)52(90)
    62-14-10-34(60)50(88)76-4
    2-28-84(8)48(74-42)58(96)
    68-32-20-37(79(3)24-32)53
    (91)63-15-11-43(85)69-39-
    25-81(5)45(71-39)55(93)65
    -29/h17-28,33-34H,9-16,59
    -60H2,1-8H3,(H,61,89)(H,6
    2,90)(H,63,91)(H,64,92)(H
    ,65,93)(H,66,94)(H,67,95)
    (H,68,96)(H,69,85)(H,70,8
    6)(H,75,87)(H,76,88)/t33-
    ,34-/m1/s1;
    QKAIZNHPQCMMDA-KKLWWLSJSA-N    		 Cn1cc2NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=
    O)c5nc(NC(=O)[C@H](N)CCNC(=O)c6cc(NC(=O)
    c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9nc(NC(=O
    )[C@H](N)CCNC(=O)c1c2)cn9C)cn8C)cn7C)cn6
    C)cn5C)cn4C)cn3C; Cn1cc2cc1C(=O)NCCC(C(=
    O)Nc3cn(c(n3)C(=O)Nc4cc(n(c4)C)C(=O)NCCC
    (=O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)NC
    CC(C(=O)Nc7cn(c(n7)C(=O)Nc8cc(n(c8)C)C(=
    O)NCCC(=O)Nc9cn(c(n9)C(=O)N2)C)C)N)C)C)N
    ; Cn1cc2NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC
    (=O)c5nc(NC(=O)[CH](N)CCNC(=O)c6cc(NC(=O
    )c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9nc(NC(=
    O)[CH](N)CCNC(=O)c1c2)cn9C)cn8C)cn7C)cn6
    C)cn5C)cn4C)cn3C; Cn1cc2cc1C(=O)NCC[C@H]
    (C(=O)Nc3cn(c(n3)C(=O)Nc4cc(n(c4)C)C(=O)
    NCCC(=O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=
    O)NCC[C@H](C(=O)Nc7cn(c(n7)C(=O)Nc8cc(n(
    c8)C)C(=O)NCCC(=O)Nc9cn(c(n9)C(=O)N2)C)C
    )N)C)C)N    		 (1^2Z,4^2Z,11^2Z,14^2Z,22^2Z,25^2Z,32^2Z,35^2Z,19R,40R)-1^1,4^1,11^1,14^1,22^1,25^1,32^1,35^1-octamethyl-2,5,9,12,15,20,23,26,30,33,36,41-dodecaoxo-1^1H,4^1H,11^1H,14^1H,22^1H,25^1H,32^1H,35^1H-3,6,10,13,16,21,24,27,31,34,37,42-dodecaaza-1(2,4),11,22,32(4,2)-tetraimidazola-4,14,25,35(4,2)-tetrapyrrolacyclodotetracontaphane-19,40-diaminium
    17849 A1LYQ
    CHEMBL5413017    		 2 C21 H16 Cl N3 O5 InChI=1S/C21H16ClN3O5/c1-
    11-6-13(7-12(2)18(11)28-1
    0-17(26)27)19-24-16-9-23-
    21(25-20(16)30-19)29-15-5
    -3-4-14(22)8-15/h3-9H,10H
    2,1-2H3,(H,26,27);
    WRBZNIUFAKIIQG-UHFFFAOYSA-N    		 Cc1cc(cc(c1OCC(=O)O)C)c2nc3cnc(nc3o2)Oc4
    cccc(c4)Cl; Cc1cc(cc(C)c1OCC(O)=O)c2oc3n
    c(Oc4cccc(Cl)c4)ncc3n2    		 SAR247799;
    2-[4-[5-(3-chloranylphenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethyl-phenoxy]ethanoic acid
    17850 A1LYT 8 C20 H30 O3 InChI=1S/C20H30O3/c1-12(2
    )15-8-9-20(5,18(15)19(22)
    23)10-17-13(3)6-7-16(17)1
    4(4)11-21/h8-9,11-14,16-1
    7H,6-7,10H2,1-5H3,(H,22,2
    3)/t13-,14+,16-,17-,20+/m
    1/s1;
    VQPPHPCZHCLABH-AENLNBOZSA-N    		 C[C@@H]1CC[C@H]([C@@H]1C[C@@]2(C=CC(=C2C
    (=O)O)C(C)C)C)[C@@H](C)C=O; CC1CCC(C1CC2
    (C=CC(=C2C(=O)O)C(C)C)C)C(C)C=O; CC(C)C1
    =C(C(O)=O)[C](C)(C[CH]2[CH](C)CC[CH]2[CH
    ](C)C=O)C=C1; CC(C)C1=C(C(O)=O)[C@](C)(C
    [C@@H]2[C@H](C)CC[C@@H]2[C@@H](C)C=O)C=C
    1    		 (5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-[(2R)-1-oxidanylidenepropan-2-yl]cyclopentyl]methyl]-2-propan-2-yl-cyclopenta-1,3-diene-1-carboxylic acid
    17851 A1LYU 1 C25 H18 O4 InChI=1S/C25H18O4/c1-15-1
    4-20(26)29-24-18(15)12-13
    -19-22(24)21(16-8-4-2-5-9
    -16)25(28-19)23(27)17-10-
    6-3-7-11-17/h2-14,23,27H,
    1H3/t23-/m0/s1;
    YVAAPHRLEUACEA-QHCPKHFHSA-N    		 CC1=CC(=O)Oc2c1ccc3oc([CH](O)c4ccccc4)c(
    c5ccccc5)c23; CC1=CC(=O)Oc2c1ccc3c2c(c(o
    3)C(c4ccccc4)O)c5ccccc5; CC1=CC(=O)Oc2c1
    ccc3oc([C@@H](O)c4ccccc4)c(c5ccccc5)c23;
    CC1=CC(=O)Oc2c1ccc3c2c(c(o3)[C@H](c4ccc
    cc4)O)c5ccccc5    		 4-methyl-8-[(S)-oxidanyl(phenyl)methyl]-9-phenyl-furo[2,3-h]chromen-2-one
    17852 A1LYV
    CHEMBL5430997    		 1 C17 H13 F3 N2 O6 InChI=1S/C17H13F3N2O6/c18
    -17(19,20)28-10-6-4-9(5-7
    -10)11-2-1-3-12(21-11)15(
    25)22-13(16(26)27)8-14(23
    )24/h1-7,13H,8H2,(H,22,25
    )(H,23,24)(H,26,27)/t13-/
    m0/s1;
    TUTOXIPIHTUWDS-ZDUSSCGKSA-N    		 OC(=O)C[CH](NC(=O)c1cccc(n1)c2ccc(OC(F)(
    F)F)cc2)C(O)=O; OC(=O)C[C@H](NC(=O)c1ccc
    c(n1)c2ccc(OC(F)(F)F)cc2)C(O)=O; c1cc(nc
    (c1)C(=O)N[C@@H](CC(=O)O)C(=O)O)c2ccc(cc
    2)OC(F)(F)F; c1cc(nc(c1)C(=O)NC(CC(=O)O)
    C(=O)O)c2ccc(cc2)OC(F)(F)F    		 (2~{S})-2-[[6-[4-(trifluoromethyloxy)phenyl]pyridin-2-yl]carbonylamino]butanedioic acid
    17853 A1LYW 3 C48 H68 O4 InChI=1S/C48H68O4/c1-12-1
    3-14-15-16-27-44(50)51-42
    -34-46(9,10)48(47(11,35-4
    2)52-48)31-30-39(5)26-20-
    24-37(3)22-18-17-21-36(2)
    23-19-25-38(4)28-29-43-40
    (6)32-41(49)33-45(43,7)8/
    h16-31,41-42,49H,12-15,32
    -35H2,1-11H3/b18-17+,23-1
    9+,24-20+,27-16-,29-28+,3
    1-30+,36-21+,37-22+,38-25
    +,39-26+/t41-,42+,47+,48-
    /m1/s1;
    RYRZHZDRYZHUCF-CKQNEJSZSA-N    		 CCCCC\C=C/C(=O)O[C@H]1CC(C)(C)[C@]2(O[C@
    @]2(C)C1)\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(
    C)\C=C\C=C(C)\C=C\C3=C(C)C[C@@H](O)CC3(C
    )C; CCCCC/C=C\C(=O)O[C@@H]1C[C@]2([C@](O
    2)(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(
    \C)/C=C/C=C(\C)/C=C/C3=C(C[C@H](CC3(C)C)
    O)C)/C)/C)C; CCCCCC=CC(=O)OC1CC(C2(C(C1)
    (O2)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=
    CC3=C(CC(CC3(C)C)O)C)C)C)(C)C; CCCCCC=CC
    (=O)O[CH]1CC(C)(C)[C]2(O[C]2(C)C1)C=CC(C
    )=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC3=C(C)
    C[CH](O)CC3(C)C    		 [(1~{S},3~{S},6~{R})-1,5,5-trimethyl-6-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] (~{Z})-oct-2-enoate;
    3-octenoyl-8'-s-cis-antheraxanthin B
    17854 A1LYX 3 C40 H56 O3 InChI=1S/C40H56O3/c1-29(1
    6-12-17-31(3)20-22-37-32(
    4)24-35(42)26-39(37,6)7)1
    4-10-11-15-30(2)18-13-19-
    34(28-41)21-23-38-33(5)25
    -36(43)27-40(38,8)9/h10-2
    0,22,25,28,35-36,38,42-43
    H,21,23-24,26-27H2,1-9H3/
    b11-10+,16-12+,18-13+,22-
    20+,29-14+,30-15+,31-17+,
    34-19-/t35-,36+,38+/m1/s1;
    FJWGLEVADWWUFR-NJTXIUSISA-N    		 CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/
    C(=C/C=C/C=C(\C)/C=C/C=C(/CC[C@H]2C(=C[C
    @@H](CC2(C)C)O)C)\C=O)/C)/C; CC1=C(/C=C/
    C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/CC
    [C@H]2C(=C[C@H](O)CC2(C)C)C)C=O)C(C)(C)C
    [C@H](O)C1; CC1=C(C(CC(C1)O)(C)C)C=CC(=C
    C=CC(=CC=CC=C(C)C=CC=C(CCC2C(=CC(CC2(C)C
    )O)C)C=O)C)C; CC1=C(C=CC(C)=CC=CC(C)=CC=
    CC=C(C)C=CC=C(CC[CH]2C(=C[CH](O)CC2(C)C)
    C)C=O)C(C)(C)C[CH](O)C1    		 (2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-6,11,15-trimethyl-17-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]-2-[2-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]ethyl]heptadeca-2,4,6,8,10,12,14,16-octaenal;
    Micromonal
    17855 A1LYY 3 C40 H54 O5 InChI=1S/C40H54O5/c1-27(1
    5-12-16-28(2)19-20-40-38(
    7,8)25-33(42)26-39(40,9)4
    5-40)13-10-11-14-29(3)21-
    34-23-31(36(43)44-34)17-1
    8-35-30(4)22-32(41)24-37(
    35,5)6/h10-16,19-23,32-33
    ,35,41-42H,17-18,24-26H2,
    1-9H3/b11-10+,15-12+,20-1
    9+,27-13+,28-16+,29-14+,3
    4-21-/t32-,33-,35-,39+,40
    -/m0/s1;
    JVBLPSSXRSHBAY-OQINAPANSA-N    		 CC1=CC(CC(C1CCC2=CC(=CC(=CC=CC=C(C)C=CC=
    C(C)C=CC34C(CC(CC3(O4)C)O)(C)C)C)OC2=O)(
    C)C)O; CC1=C[C@@H](CC([C@H]1CCC2=C/C(=C/
    C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]34[
    C@](O3)(C[C@H](CC4(C)C)O)C)/C)/OC2=O)(C)
    C)O; CC(=CC=CC=C(C)C=C1OC(=O)C(=C1)CC[CH
    ]2C(=C[CH](O)CC2(C)C)C)C=CC=C(C)C=C[C]34
    O[C]3(C)C[CH](O)CC4(C)C; CC(=C/C=C/C=C(C
    )/C=C/1OC(=O)C(=C/1)CC[C@H]2C(=C[C@H](O)
    CC2(C)C)C)\C=C\C=C(C)\C=C\[C@@]34O[C@]3(
    C)C[C@@H](O)CC4(C)C    		 (5~{Z})-3-[2-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]ethyl]-5-[(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E})-2,7,11-trimethyl-13-[(1~{S},4~{S},6~{R})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenylidene]furan-2-one;
    Uriolide
    17856 A1LYZ 1 C22 H31 N3 O6 InChI=1S/C22H31N3O6/c1-14
    (2)10-19(21(28)24-17(12-2
    6)11-16-8-9-23-20(16)27)2
    5-22(29)31-13-15-4-6-18(3
    0-3)7-5-15/h4-7,12,14,16-
    17,19H,8-11,13H2,1-3H3,(H
    ,23,27)(H,24,28)(H,25,29)
    /t16-,17-,19-/m0/s1;
    HCIPLFOANXSFSY-LNLFQRSKSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C=O)NC(=O)OCc2ccc(cc2)OC; COc1ccc(COC(
    =O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O
    )C=O)cc1; COc1ccc(COC(=O)N[C@@H](CC(C)C)
    C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)cc1; CC
    (C)CC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)OCc2c
    cc(cc2)OC    		 (4-methoxyphenyl)methyl ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
    17857 A1LZ0 1 C27 H34 F N5 O4 InChI=1S/C27H34FN5O4/c1-6
    -17(7-2)23-22-20(25(34)35
    )16-21(29-24(22)33(30-23)
    19-10-8-18(28)9-11-19)31-
    12-14-32(15-13-31)26(36)3
    7-27(3,4)5/h8-11,16-17H,6
    -7,12-15H2,1-5H3,(H,34,35
    );
    INLRCMPKVUBZEU-UHFFFAOYSA-N    		 CCC(CC)c1nn(c2ccc(F)cc2)c3nc(cc(C(O)=O)c
    13)N4CCN(CC4)C(=O)OC(C)(C)C; CCC(CC)c1c2
    c(cc(nc2n(n1)c3ccc(cc3)F)N4CCN(CC4)C(=O)
    OC(C)(C)C)C(=O)O    		 1-(4-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
    17858 A1LZ1 1 C27 H34 F N5 O4 InChI=1S/C27H34FN5O4/c1-4
    -7-16-37-27(36)32-14-12-3
    1(13-15-32)22-17-21(26(34
    )35)23-24(18(5-2)6-3)30-3
    3(25(23)29-22)20-10-8-19(
    28)9-11-20/h8-11,17-18H,4
    -7,12-16H2,1-3H3,(H,34,35
    );
    AIUAISKOQFVGPY-UHFFFAOYSA-N    		 CCCCOC(=O)N1CCN(CC1)c2cc(c3c(nn(c3n2)c4c
    cc(cc4)F)C(CC)CC)C(=O)O; CCCCOC(=O)N1CCN
    (CC1)c2cc(C(O)=O)c3c(nn(c4ccc(F)cc4)c3n2
    )C(CC)CC    		 6-(4-butoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
    17859 A1LZ2 4 C37 H57 N4 O2 InChI=1S/C37H56N4O2/c1-6-
    7-25-41(27-14-10-22-33(41
    )37(43)39-35-30(4)19-16-2
    0-31(35)5)26-13-8-11-23-4
    0-24-12-9-21-32(40)36(42)
    38-34-28(2)17-15-18-29(34
    )3/h15-20,32-33H,6-14,21-
    27H2,1-5H3,(H-,38,39,42,4
    3)/p+1/t32-,33-,41+/m0/s1;
    LDTYQAIXDFBLCF-JHWKUKDKSA-O    		 CCCC[N+]1(CCCCCN2CCCC[CH]2C(=O)Nc3c(C)cc
    cc3C)CCCC[CH]1C(=O)Nc4c(C)cccc4C; CCCC[N
    @@+]1(CCCCCN2CCCC[C@H]2C(=O)Nc3c(C)cccc3
    C)CCCC[C@H]1C(=O)Nc4c(C)cccc4C; CCCC[N+]
    1(CCCCC1C(=O)Nc2c(cccc2C)C)CCCCCN3CCCCC3
    C(=O)Nc4c(cccc4C)C; CCCC[N@+]1(CCCC[C@H]
    1C(=O)Nc2c(cccc2C)C)CCCCCN3CCCC[C@H]3C(=
    O)Nc4c(cccc4C)C    		 (1~{R},2~{S})-1-butyl-~{N}-(2,6-dimethylphenyl)-1-[5-[(2~{S})-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]pentyl]piperidin-1-ium-2-carboxamide
    17860 A1LZ3 0 C14 H25 N5 O8 P InChI=1S/C14H25N5O8P/c15-
    9-4-6-19(14(18-9)17-5-2-1
    -3-10(16)20)13-12(22)11(2
    1)8(27-13)7-26-28(23,24)2
    5/h4,6,8,11-13,21-22H,1-3
    ,5,7H2,(H2,16,20)(H3,15,1
    7,18)(H2,23,24,25)/p+1/t8
    -,11-,12-,13-/m1/s1;
    SABJJGCQRBWSOB-HUXSOILUSA-O    		 Nc1cc[n]([C@@H]2O[C@H](CO[P](O)(O)=O)[C@
    @H](O)[C@H]2O)c(NCCCCC([NH2+])=O)n1; Nc1
    cc[n]([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[C
    H]2O)c(NCCCCC([NH2+])=O)n1; C1=C(N=C([N]
    (=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)NCCCCC(=
    O)[NH2+])N; C1=C(N=C([N](=C1)[C@H]2[C@@H
    ]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NCCCCC
    (=O)[NH2+])N    		 [(2~{R},3~{S},4~{R},5~{R})-5-[4-azanyl-2-[(5-azanyl-5-oxidanylidene-pentyl)amino]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphite
    17861 A1LZ4 2 C11 H11 B Cl O5 InChI=1S/C11H11BClO5/c1-6
    (11(14)15)4-10-8-3-2-7(13
    )5-9(8)12(16,17)18-10/h2-
    3,5,10,16-17H,1,4H2,(H,14
    ,15)/q+1/t10-/m1/s1;
    SGRBFLNXBYZQFQ-SNVBAGLBSA-N    		 OC(=O)C(=C)C[CH]1O[B+](O)(O)c2cc(Cl)ccc1
    2; [B+]1(c2cc(ccc2[C@H](O1)CC(=C)C(=O)O)
    Cl)(O)O; [B+]1(c2cc(ccc2C(O1)CC(=C)C(=O)
    O)Cl)(O)O; OC(=O)C(=C)C[C@H]1O[B+](O)(O)
    c2cc(Cl)ccc12    		 2-[[(3~{R})-6-chloranyl-1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-3-yl]methyl]prop-2-enoic acid
    17862 A1LZ5 2 C28 H31 N3 O InChI=1S/C28H31N3O/c1-19-
    6-10-22(31-16-14-30(2)15-
    17-31)18-24(19)27(32)29-2
    8(12-13-28)25-11-9-21-8-7
    -20-4-3-5-23(25)26(20)21/
    h3-6,9-11,18H,7-8,12-17H2
    ,1-2H3,(H,29,32);
    OZFSYRYXVDORMK-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(C)c(c2)C(=O)NC3(CC3)c4c
    cc5CCc6cccc4c56; Cc1ccc(cc1C(=O)NC2(CC2)
    c3ccc4c5c3cccc5CC4)N6CCN(CC6)C    		 ~{N}-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
    17863 A1LZ6 1 C32 H36 N4 O3 InChI=1S/C32H36N4O3/c1-20
    -7-8-21(36-18-22(19-36)35
    -15-13-31(2,39)14-16-35)1
    7-25(20)29(37)33-32(11-12
    -32)26-9-10-27-28-23(26)5
    -4-6-24(28)30(38)34(27)3/
    h4-10,17,22,39H,11-16,18-
    19H2,1-3H3,(H,33,37);
    IHUOWXQOCOSXSU-UHFFFAOYSA-N    		 Cc1ccc(cc1C(=O)NC2(CC2)c3ccc4c5c3cccc5C(
    =O)N4C)N6CC(C6)N7CCC(CC7)(C)O; CN1C(=O)c
    2cccc3c(ccc1c23)C4(CC4)NC(=O)c5cc(ccc5C)
    N6CC(C6)N7CCC(C)(O)CC7    		 2-methyl-~{N}-[1-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)cyclopropyl]-5-[3-(4-methyl-4-oxidanyl-piperidin-1-yl)azetidin-1-yl]benzamide
    17864 A1LZ7 2 C30 H35 N3 O InChI=1S/C30H35N3O/c1-4-3
    2-16-17-33(19-21(32)3)24-
    12-8-20(2)26(18-24)29(34)
    31-30(14-15-30)27-13-11-2
    3-10-9-22-6-5-7-25(27)28(
    22)23/h5-8,11-13,18,21H,4
    ,9-10,14-17,19H2,1-3H3,(H
    ,31,34)/t21-/m0/s1;
    CVNXPJQPKSLBEK-NRFANRHFSA-N    		 CCN1CCN(C[C@@H]1C)c2ccc(C)c(c2)C(=O)NC3(
    CC3)c4ccc5CCc6cccc4c56; CCN1CCN(C[CH]1C)
    c2ccc(C)c(c2)C(=O)NC3(CC3)c4ccc5CCc6cccc
    4c56; CCN1CCN(C[C@@H]1C)c2ccc(c(c2)C(=O)
    NC3(CC3)c4ccc5c6c4cccc6CC5)C; CCN1CCN(CC
    1C)c2ccc(c(c2)C(=O)NC3(CC3)c4ccc5c6c4ccc
    c6CC5)C    		 ~{N}-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-5-[(3~{S})-4-ethyl-3-methyl-piperazin-1-yl]-2-methyl-benzamide
    17865 A1LZ8 2 C28 H28 N4 O2 InChI=1S/C28H28N4O2/c1-16
    -6-7-19(32-14-17-12-18(15
    -32)29-17)13-22(16)26(33)
    30-28(10-11-28)23-8-9-24-
    25-20(23)4-3-5-21(25)27(3
    4)31(24)2/h3-9,13,17-18,2
    9H,10-12,14-15H2,1-2H3,(H
    ,30,33)/t17-,18+;
    NSNJCLUPOYTRHK-HDICACEKSA-N    		 Cc1ccc(cc1C(=O)NC2(CC2)c3ccc4c5c3cccc5C(
    =O)N4C)N6C[C@H]7C[C@@H](C6)N7; CN1C(=O)c
    2cccc3c(ccc1c23)C4(CC4)NC(=O)c5cc(ccc5C)
    N6C[CH]7C[CH](C6)N7; CN1C(=O)c2cccc3c(cc
    c1c23)C4(CC4)NC(=O)c5cc(ccc5C)N6C[C@H]7C
    [C@@H](C6)N7; Cc1ccc(cc1C(=O)NC2(CC2)c3c
    cc4c5c3cccc5C(=O)N4C)N6CC7CC(C6)N7    		 5-[(1~{R},5~{S})-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methyl-~{N}-[1-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)cyclopropyl]benzamide
    17866 A1LZ9 1 C31 H31 F N4 O4 InChI=1S/C31H31FN4O4/c1-4
    -20(5-2)28-27-25(31(37)38
    )17-23(33-29(27)36(35-28)
    24-13-11-22(32)12-14-24)1
    5-16-39-18-26-19(3)40-30(
    34-26)21-9-7-6-8-10-21/h6
    -14,17,20H,4-5,15-16,18H2
    ,1-3H3,(H,37,38);
    CTCYZMSETGDZGG-UHFFFAOYSA-N    		 CCC(CC)c1nn(c2ccc(F)cc2)c3nc(CCOCc4nc(oc
    4C)c5ccccc5)cc(C(O)=O)c13; CCC(CC)c1c2c(
    cc(nc2n(n1)c3ccc(cc3)F)CCOCc4c(oc(n4)c5c
    cccc5)C)C(=O)O    		 1-(4-fluorophenyl)-6-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]ethyl]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
    17867 A1LZA
    CHEMBL5196543    		 28 C24 H26 N4 O InChI=1S/C24H26N4O/c1-18-
    7-5-6-10-20(18)16-27-13-1
    4-28-22-11-12-26(15-19-8-
    3-2-4-9-19)17-21(22)23(29
    )25-24(27)28/h2-10H,11-17
    H2,1H3;
    CPQVAKZHOMXNHY-UHFFFAOYSA-N    		 Cc1ccccc1CN2CCN3C4=C(CN(CC4)Cc5ccccc5)C(
    =O)N=C23; Cc1ccccc1CN2CCN3C2=NC(=O)C4=C3
    CCN(C4)Cc5ccccc5    		 5-[(2-methylphenyl)methyl]-11-(phenylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
    17868 A1LZB
    CHEMBL5589915    		 1 C24 H30 N4 O4 S InChI=1S/C24H30N4O4S/c1-2
    6-14-20(19-5-3-4-6-22(19)
    32-16-18-7-8-18)23-21(24(
    26)29)15-27(25-23)13-17-9
    -11-28(12-10-17)33(2,30)3
    1/h3-6,14-15,17-18H,7-13,
    16H2,1-2H3;
    GKCQEDVRGDZCTD-UHFFFAOYSA-N    		 CN1C=C(c2c(cn(n2)CC3CCN(CC3)S(=O)(=O)C)C
    1=O)c4ccccc4OCC5CC5; CN1C=C(c2ccccc2OCC3
    CC3)c4nn(CC5CCN(CC5)[S](C)(=O)=O)cc4C1=O    		 7-[2-(cyclopropylmethoxy)phenyl]-5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazolo[4,3-c]pyridin-4-one
    17869 A1LZC
    CHEMBL5594256    		 1 C24 H32 Cl N5 O5 S InChI=1S/C24H32ClN5O5S/c1
    -16-11-30(36(3,32)33)7-6-
    28(16)13-18-10-19-22(35-1
    8)20(14-27(2)24(19)31)23-
    26-21(25)15-29(23)12-17-4
    -8-34-9-5-17/h10,14-17H,4
    -9,11-13H2,1-3H3/t16-/m1/
    s1;
    XJYBADUHHJIETJ-MRXNPFEDSA-N    		 C[CH]1CN(CCN1Cc2oc3c(c2)C(=O)N(C)C=C3c4n
    c(Cl)cn4CC5CCOCC5)[S](C)(=O)=O; C[C@@H]1
    CN(CCN1Cc2oc3c(c2)C(=O)N(C)C=C3c4nc(Cl)c
    n4CC5CCOCC5)[S](C)(=O)=O; CC1CN(CCN1Cc2c
    c3c(o2)C(=CN(C3=O)C)c4nc(cn4CC5CCOCC5)Cl
    )S(=O)(=O)C; C[C@@H]1CN(CCN1Cc2cc3c(o2)C
    (=CN(C3=O)C)c4nc(cn4CC5CCOCC5)Cl)S(=O)(=
    O)C    		 7-[4-chloro-1-(tetrahydropyran-4-ylmethyl)imidazol-2-yl]-5-methyl-2-{[(2R)-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl}furo[3,2-c]pyridin-4-one
    17870 A1LZE
    CHEMBL5590578    		 1 C19 H25 N5 O4 S InChI=1S/C19H25N5O4S/c1-1
    3-10-24(29(4,26)27)8-7-23
    (13)11-14-9-15-18(28-14)1
    6(12-21(2)19(15)25)17-5-6
    -22(3)20-17/h5-6,9,12-13H
    ,7-8,10-11H2,1-4H3/t13-/m
    1/s1;
    XQODQNSFZKRZIC-CYBMUJFWSA-N    		 C[C@@H]1CN(CCN1Cc2oc3C(=CN(C)C(=O)c3c2)c
    4ccn(C)n4)[S](C)(=O)=O; C[CH]1CN(CCN1Cc2
    oc3C(=CN(C)C(=O)c3c2)c4ccn(C)n4)[S](C)(=
    O)=O; C[C@@H]1CN(CCN1Cc2cc3c(o2)C(=CN(C3
    =O)C)c4ccn(n4)C)S(=O)(=O)C; CC1CN(CCN1Cc
    2cc3c(o2)C(=CN(C3=O)C)c4ccn(n4)C)S(=O)(=
    O)C    		 5-methyl-2-{[(2R)-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl}-7-(1-methylpyrazol-3-yl)furo[3,2-c]pyridin-4-one
    17871 A1LZF
    CHEMBL5584185    		 1 C23 H26 N6 O InChI=1S/C23H26N6O/c1-26-
    15-19(21-9-10-27(2)24-21)
    22-20(23(26)30)16-29(25-2
    2)14-18-8-11-28(13-18)12-
    17-6-4-3-5-7-17/h3-7,9-10
    ,15-16,18H,8,11-14H2,1-2H
    3/t18-/m0/s1;
    VXGZVULSEFHJSP-SFHVURJKSA-N    		 Cn1ccc(n1)C2=CN(C)C(=O)c3cn(C[CH]4CCN(C4
    )Cc5ccccc5)nc23; Cn1ccc(n1)C2=CN(C(=O)c3
    c2nn(c3)CC4CCN(C4)Cc5ccccc5)C; Cn1ccc(n1
    )C2=CN(C(=O)c3c2nn(c3)C[C@H]4CCN(C4)Cc5c
    cccc5)C; Cn1ccc(n1)C2=CN(C)C(=O)c3cn(C[C
    @H]4CCN(C4)Cc5ccccc5)nc23    		 2-{[(3S)-1-benzylpyrrolidin-3-yl]methyl}-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one
    17872 A1LZG 2 C20 H30 O3 InChI=1S/C20H30O3/c1-11(2
    )16-8-14-7-13(10-21)15-6-
    5-12(3)17(15)9-20(14,4)18
    (16)19(22)23/h10-15,17H,5
    -9H2,1-4H3,(H,22,23)/t12-
    ,13+,14-,15+,17-,20-/m1/s
    1;
    WHZYJBLNTIYKIO-JXWLXEMXSA-N    		 C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@H](C[
    C@H]2C=O)CC(=C3C(=O)O)C(C)C)C; CC1CCC2C1
    CC3(C(CC2C=O)CC(=C3C(=O)O)C(C)C)C; CC(C)
    C1=C(C(O)=O)[C@]2(C)C[C@@H]3[C@H](C)CC[C
    @H]3[C@@H](C[C@@H]2C1)C=O; CC(C)C1=C(C(O
    )=O)[C]2(C)C[CH]3[CH](C)CC[CH]3[CH](C[CH
    ]2C1)C=O    		 (3aR,5R,5aR,8R,8aR,9aR)-5-methanoyl-8,9a-dimethyl-2-propan-2-yl-3,3a,4,5,5a,6,7,8,8a,9-decahydrocyclopenta[g]azulene-1-carboxylic acid
    17873 A1LZH 4 C20 H28 O3 InChI=1S/C20H28O3/c1-11(2
    )16-7-13-8-19(10-21)15-6-
    5-12(3)14(15)9-18(13,4)20
    (16,19)17(22)23/h7,10-15H
    ,5-6,8-9H2,1-4H3,(H,22,23
    )/t12-,13+,14-,15-,18-,19
    +,20-/m1/s1;
    PREPDMQKKFKALX-JUZOJGAKSA-N    		 CC(C)C1=C[CH]2C[C]3(C=O)[CH]4CC[CH](C)[C
    H]4C[C]2(C)[C]13C(O)=O; CC(C)C1=C[C@H]2C
    [C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]
    2(C)[C@]13C(O)=O; C[C@@H]1CC[C@@H]2[C@@H
    ]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)
    C)C(=O)O)C=O)C; CC1CCC2C1CC3(C4CC2(C3(C(
    =C4)C(C)C)C(=O)O)C=O)C    		 deoxysordaricin
    17874 A1LZJ 1 C26 H23 F N6 InChI=1S/C26H23FN6/c1-16-
    2-4-17(5-3-16)22-23(18-6-
    7-19(15-28)21(27)14-18)32
    -26(25-24(22)30-10-11-31-
    25)33-12-8-20(29)9-13-33/
    h2-7,10-11,14,20H,8-9,12-
    13,29H2,1H3;
    BISBXLFNGMDQKO-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2c(nc(N3CCC(N)CC3)c4nccnc24)
    c5ccc(C#N)c(F)c5; Cc1ccc(cc1)c2c3c(c(nc2
    c4ccc(c(c4)F)C#N)N5CCC(CC5)N)nccn3    		 4-[5-(4-azanylpiperidin-1-yl)-8-(4-methylphenyl)pyrido[3,4-b]pyrazin-7-yl]-2-fluoranyl-benzenecarbonitrile
    17875 A1LZK 1 C20 H28 O3 InChI=1S/C20H28O3/c1-12(2
    )15-8-9-20(5,18(15)19(22)
    23)10-17-13(3)6-7-16(17)1
    4(4)11-21/h8-9,11-13,16-1
    7H,4,6-7,10H2,1-3,5H3,(H,
    22,23)/t13-,16+,17-,20+/m
    1/s1;
    CSCGDRYDSLORNR-UDUZWTERSA-N    		 C[C@@H]1CC[C@H]([C@@H]1C[C@@]2(C=CC(=C2C
    (=O)O)C(C)C)C)C(=C)C=O; CC1CCC(C1CC2(C=C
    C(=C2C(=O)O)C(C)C)C)C(=C)C=O; CC(C)C1=C(
    C(O)=O)[C](C)(C[CH]2[CH](C)CC[CH]2C(=C)C
    =O)C=C1; CC(C)C1=C(C(O)=O)[C@](C)(C[C@@H
    ]2[C@H](C)CC[C@H]2C(=C)C=O)C=C1    		 (5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-(3-oxidanylideneprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-yl-cyclopenta-1,3-diene-1-carboxylic acid
    17876 A1LZM 175 C55 H70 Mg N4 O6 InChI=1S/C55H71N4O6.Mg/c1
    -13-39-34(7)41-29-46-48(3
    8(11)60)36(9)43(57-46)27-
    42-35(8)40(52(58-42)50-51
    (55(63)64-12)54(62)49-37(
    10)44(59-53(49)50)28-45(3
    9)56-41)23-24-47(61)65-26
    -25-33(6)22-16-21-32(5)20
    -15-19-31(4)18-14-17-30(2
    )3;/h13,19,25,27-30,32,34
    -35,40,51H,14-18,20-24,26
    H2,1-12H3,(H-,56,57,58,59
    ,60,62);/q-1;+2/p-1/b31-1
    9+,33-25+,39-13+;/t32-,34
    ?,35?,40?,51-;/m1./s1;
    CEXNNVAXOSZTBM-NEIICFFNSA-M    		 C/C=C/1\C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C
    7N5C8=C([C@H](C(=O)C8=C7C)C(=O)OC)C9=[N]
    6C(=C4)C(C9CCC(=O)OC/C=C(\C)/CCC[C@H](C)
    CC/C=C(\C)/CCCC(C)C)C)C)C(=O)C)C; COC(=O
    )[CH]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N
    ]3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[CH](C)[CH
    ]7CCC(=O)OCC=C(C)CCC[CH](C)CCC=C(C)CCCC(
    C)C)[CH](C)C4=CC; CC=C1C(C2=Cc3c(c(c4n3[
    Mg]56[N]2=C1C=C7N5C8=C(C(C(=O)C8=C7C)C(=
    O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OCC=C(C)CCC
    C(C)CCC=C(C)CCCC(C)C)C)C)C(=O)C)C; COC(=
    O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg]
    [N@@]3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[C@H](
    C)[C@@H]7CCC(=O)OC\C=C(/C)CCC[C@H](C)CC\
    C=C(/C)CCCC(C)C)[C@@H](C)\C4=C/C    		 Trans-Geranyl Bacteriochlorophyll B
    17877 A1LZN 12 C23 H20 F5 N3 O2 InChI=1S/C23H20F5N3O2/c24
    -17-7-15(8-18(25)10-17)9-
    19-11-21-22(33)30(20(13-3
    2)5-6-31(21)29-19)12-14-1
    -3-16(4-2-14)23(26,27)28/
    h1-4,7-8,10-11,20,32H,5-6
    ,9,12-13H2;
    SZLZNFDCRGBJIA-UHFFFAOYSA-N    		 c1cc(ccc1CN2C(CCn3c(cc(n3)Cc4cc(cc(c4)F)
    F)C2=O)CO)C(F)(F)F; OC[CH]1CCn2nc(Cc3cc(
    F)cc(F)c3)cc2C(=O)N1Cc4ccc(cc4)C(F)(F)F;
    OC[C@H]1CCn2nc(Cc3cc(F)cc(F)c3)cc2C(=O)
    N1Cc4ccc(cc4)C(F)(F)F; c1cc(ccc1CN2[C@H]
    (CCn3c(cc(n3)Cc4cc(cc(c4)F)F)C2=O)CO)C(F
    )(F)F    		 (6~{R})-2-[[3,5-bis(fluoranyl)phenyl]methyl]-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6~{H}-pyrazolo[1,5-a][1,4]diazepin-4-one
    17878 A1LZO 3 C10 H10 N2 O6 InChI=1S/C10H10N2O6/c13-8
    -2-1-6(3-7(8)12(17)18)4-9
    (14)11-5-10(15)16/h1-3,13
    H,4-5H2,(H,11,14)(H,15,16
    );
    GTYVYDYXIPPDBJ-UHFFFAOYSA-N    		 OC(=O)CNC(=O)Cc1ccc(O)c(c1)[N](=O)=O; c1
    cc(c(cc1CC(=O)NCC(=O)O)N(=O)=O)O    		 2-[2-(3-nitro-4-oxidanyl-phenyl)ethanoylamino]ethanoic acid
    17879 A1LZP 4 C55 H72 N4 O6 InChI=1S/C55H72N4O6/c1-13
    -39-34(7)41-29-46-48(38(1
    1)60)36(9)43(57-46)27-42-
    35(8)40(52(58-42)50-51(55
    (63)64-12)54(62)49-37(10)
    44(59-53(49)50)28-45(39)5
    6-41)23-24-47(61)65-26-25
    -33(6)22-16-21-32(5)20-15
    -19-31(4)18-14-17-30(2)3/
    h13,19,25,27-30,32,34-35,
    40,51,57,59H,14-18,20-24,
    26H2,1-12H3/b31-19+,33-25
    -,39-13+,41-29-,42-27-,43
    -27-,44-28-,45-28-,46-29-
    ,52-50-/t32-,34?,35?,40?,
    51-/m1/s1;
    GITBURVOIOOMIM-KBVICSHCSA-N    		 COC(=O)[CH]1C(=O)c2c(C)c3[nH]c2c1c4nc(cc
    5[nH]c(cc6nc(c3)C(=CC)[CH]6C)c(C(C)=O)c5
    C)[CH](C)[CH]4CCC(=O)OCC=C(C)CCC[CH](C)C
    CC=C(C)CCCC(C)C; CC=C1c2cc3c(c4c([nH]3)c
    (c5nc(cc6c(c(c([nH]6)cc(n2)C1C)C(=O)C)C)
    C(C5CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCCC(C
    )C)C)C(C4=O)C(=O)OC)C; COC(=O)[C@H]1C(=O
    )c2c(C)c3[nH]c2c1c4nc(cc5[nH]c(cc6nc(c3)
    C(=C/C)/[C@H]6C)c(C(C)=O)c5C)[C@@H](C)[C
    @H]4CCC(=O)OC/C=C(/C)CCC[C@H](C)CC\C=C(/
    C)CCCC(C)C; C/C=C\1/c2/cc\3/c(c4c([nH]3)
    c(c5n/c(c\c6c(c(c([nH]6)/cc(\n2)/C1C)C(=
    O)C)C)/C(C5CCC(=O)OC/C=C(/C)\CCC[C@H](C)
    CC/C=C(\C)/CCCC(C)C)C)[C@H](C4=O)C(=O)OC
    )C    		 Trans-Geranyl Bacteriopheophytin B
    17880 A1LZQ 16 C55 H70 Mg N4 O6 InChI=1S/C55H71N4O6.Mg/c1
    -13-39-34(7)41-29-46-48(3
    8(11)60)36(9)43(57-46)27-
    42-35(8)40(52(58-42)50-51
    (55(63)64-12)54(62)49-37(
    10)44(59-53(49)50)28-45(3
    9)56-41)23-24-47(61)65-26
    -25-33(6)22-16-21-32(5)20
    -15-19-31(4)18-14-17-30(2
    )3;/h13,19,25,27-30,32,34
    -35,39-40,51H,1,14-18,20-
    24,26H2,2-12H3,(H-,56,57,
    58,59,60,62);/q-1;+2/p-1/
    t32?,34-,35+,39-,40+,51-;
    /m1./s1;
    FQBSMLYJYBYPGF-CZXYOYAHSA-M    		 COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n
    6[Mg][N@@]3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[
    C@@H](C)[C@@H]7CCC(=O)OCC=C(C)CCCC(C)CCC
    =C(C)CCCC(C)C)[C@H](C)[C@H]4C=C; COC(=O)
    [CH]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N]
    3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[CH](C)[CH]
    7CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCCC(C)C)
    [CH](C)[CH]4C=C; Cc1c2n3c(c1C(=O)C)C=C4C
    (C(C5=[N]4[Mg]36[N]7=C(C(C(C7=C2)C)CCC(=
    O)OCC=C(C)CCCC(C)CCC=C(C)CCCC(C)C)C8=C9N
    6C(=C5)C(=C9C(=O)C8C(=O)OC)C)C=C)C; Cc1c
    2n3c(c1C(=O)C)C=C4[C@@H]([C@H](C5=[N]4[M
    g]36[N]7=C([C@H]([C@@H](C7=C2)C)CCC(=O)O
    CC=C(C)CCCC(C)CCC=C(C)CCCC(C)C)C8=C9N6C(
    =C5)C(=C9C(=O)[C@@H]8C(=O)OC)C)C=C)C    		 Trans-Geranyl 8-vinyl-bacteriochlorophyll B
    17881 A1LZR
    CHEMBL4544784    		 2 C20 H17 Br O5 InChI=1S/C20H17BrO5/c1-11
    -15-6-7-17(25-10-13-4-3-5
    -14(21)8-13)12(2)19(15)26
    -20(24)16(11)9-18(22)23/h
    3-8H,9-10H2,1-2H3,(H,22,2
    3);
    STHJGDCGBDTTHP-UHFFFAOYSA-N    		 Cc1c(OCc2cccc(Br)c2)ccc3C(=C(CC(O)=O)C(=
    O)Oc13)C; Cc1c(ccc2c1OC(=O)C(=C2C)CC(=O)
    O)OCc3cccc(c3)Br    		 2-[7-[(3-bromophenyl)methoxy]-4,8-dimethyl-2-oxidanylidene-chromen-3-yl]ethanoic acid
    17882 A1LZS
    CHEMBL6068882    		 2 C23 H26 N4 O4 InChI=1S/C23H26N4O4/c1-2-
    19-20(21(24)27-23(25)26-1
    9)31-14-4-3-13-30-18-11-9
    -16(10-12-18)15-5-7-17(8-
    6-15)22(28)29/h5-12H,2-4,
    13-14H2,1H3,(H,28,29)(H4,
    24,25,26,27);
    BZWMZSPIVLREMK-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1OCCCCOc2ccc(cc2)c3ccc(cc
    3)C(O)=O; CCc1c(c(nc(n1)N)N)OCCCCOc2ccc(
    cc2)c3ccc(cc3)C(=O)O    		 4-[4-[4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxybutoxy]phenyl]benzoic acid
    17883 A1LZT
    CHEMBL6069243    		 2 C22 H24 N4 O4 InChI=1S/C22H24N4O4/c1-2-
    18-19(20(23)26-22(24)25-1
    8)30-13-3-12-29-17-10-8-1
    5(9-11-17)14-4-6-16(7-5-1
    4)21(27)28/h4-11H,2-3,12-
    13H2,1H3,(H,27,28)(H4,23,
    24,25,26);
    ORJSMNCGGWKWPM-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)N)OCCCOc2ccc(cc2)c3ccc(c
    c3)C(=O)O; CCc1nc(N)nc(N)c1OCCCOc2ccc(cc
    2)c3ccc(cc3)C(O)=O    		 4-[4-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]benzoic acid
    17884 A1LZU
    CHEMBL1201766
    DB06716    		 1 C13 H21 O5 P InChI=1S/C13H21O5P/c1-9(2
    )11-6-5-7-12(10(3)4)13(11
    )17-8-18-19(14,15)16/h5-7
    ,9-10H,8H2,1-4H3,(H2,14,1
    5,16);
    QVNNONOFASOXQV-UHFFFAOYSA-N    		 CC(C)c1cccc(c1OCOP(=O)(O)O)C(C)C; CC(C)c
    1cccc(C(C)C)c1OCO[P](O)(O)=O    		 [2,6-di(propan-2-yl)phenoxy]methyl dihydrogen phosphate
    17885 A1LZV 1 C44 H81 N3 O15 P2 InChI=1S/C44H81N3O15P2/c1
    -3-5-7-9-11-13-15-17-19-2
    1-23-25-27-29-39(48)57-33
    -36(60-40(49)30-28-26-24-
    22-20-18-16-14-12-10-8-6-
    4-2)34-58-63(53,54)62-64(
    55,56)59-35-37-41(50)42(5
    1)43(61-37)47-32-31-38(45
    )46-44(47)52/h31-32,36-37
    ,41-43,50-51H,3-30,33-35H
    2,1-2H3,(H,53,54)(H,55,56
    )(H2,45,46,52)/t36-,37-,4
    1-,42-,43-/m1/s1;
    ITYHVANGBZMQML-BQUKFSKHSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O
    [P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C
    =CC(=NC2=O)N)OC(=O)CCCCCCCCCCCCCCC; CCCC
    CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[P]
    (O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N
    2C=CC(=NC2=O)N)OC(=O)CCCCCCCCCCCCCCC; CC
    CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=
    O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=
    CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCCCCCCCC; C
    CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(
    O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)OC(=O
    )CCCCCCCCCCCCCCC    		 Cdp-DG(16:0/16:0);
    1,2-dihexadecanoyl-sn-glycero-3-cytidine-5'-diphosphate;
    [(2~{R})-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] hexadecanoate
    17886 A1LZX 1 C22 H26 F N3 O3 InChI=1S/C22H26FN3O3/c1-4
    -14(5-2)20-19-18(22(27)28
    )13-16(11-12-29-6-3)24-21
    (19)26(25-20)17-9-7-15(23
    )8-10-17/h7-10,13-14H,4-6
    ,11-12H2,1-3H3,(H,27,28);
    WSSRYAYZCMEODB-UHFFFAOYSA-N    		 CCOCCc1cc(C(O)=O)c2c(nn(c3ccc(F)cc3)c2n1
    )C(CC)CC; CCC(CC)c1c2c(cc(nc2n(n1)c3ccc(
    cc3)F)CCOCC)C(=O)O    		 6-(2-ethoxyethyl)-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
    17887 A1LZY 1 C30 H29 F N4 O4 InChI=1S/C30H29FN4O4/c1-4
    -19(5-2)27-26-23(30(36)37
    )17-25(33-28(26)35(34-27)
    22-13-11-21(31)12-14-22)3
    8-16-15-24-18(3)39-29(32-
    24)20-9-7-6-8-10-20/h6-14
    ,17,19H,4-5,15-16H2,1-3H3
    ,(H,36,37);
    JDOHALGTPNADID-UHFFFAOYSA-N    		 CCC(CC)c1nn(c2ccc(F)cc2)c3nc(OCCc4nc(oc4
    C)c5ccccc5)cc(C(O)=O)c13; CCC(CC)c1c2c(c
    c(nc2n(n1)c3ccc(cc3)F)OCCc4c(oc(n4)c5ccc
    cc5)C)C(=O)O    		 1-(4-fluorophenyl)-6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
    17888 A1LZZ 1 C26 H37 N7 O2 InChI=1S/C26H37N7O2/c1-30
    -11-9-19(25(34)27-20-7-5-
    4-6-8-20)13-18(14-30)15-3
    3-17-22-24(29-33)21(16-31
    (2)26(22)35)23-10-12-32(3
    )28-23/h10,12,16-20H,4-9,
    11,13-15H2,1-3H3,(H,27,34
    )/t18-,19-/m0/s1;
    DFZFJCROMQNFGV-OALUTQOASA-N    		 Cn1ccc(n1)C2=CN(C(=O)c3c2nn(c3)CC4CC(CCN
    (C4)C)C(=O)NC5CCCCC5)C; CN1CC[CH](C[CH](
    C1)Cn2cc3C(=O)N(C)C=C(c4ccn(C)n4)c3n2)C(
    =O)NC5CCCCC5; CN1CC[C@@H](C[C@@H](C1)Cn2
    cc3C(=O)N(C)C=C(c4ccn(C)n4)c3n2)C(=O)NC5
    CCCCC5; Cn1ccc(n1)C2=CN(C(=O)c3c2nn(c3)C
    [C@H]4C[C@H](CCN(C4)C)C(=O)NC5CCCCC5)C    		 (4R,6S)-N-cyclohexyl-1-methyl-6-[[5-methyl-7-(1-methylpyrazol-3-yl)-4-oxidanylidene-pyrazolo[4,3-c]pyridin-2-yl]methyl]azepane-4-carboxamide
    17889 A1M 4 C8 H11 B N5 O7 P S InChI=1S/C8H11BN5O7PS/c15
    -9(21-22(16,17)18)5-10-23
    (19,20)7-3-1-6(2-4-7)8-11
    -13-14-12-8/h1-4,10,15H,5
    H2,(H2,16,17,18)(H,11,12,
    13,14);
    UHAQVSCTKPIBDM-UHFFFAOYSA-N    		 B(CNS(=O)(=O)c1ccc(cc1)c2[nH]nnn2)(O)OP(
    =O)(O)O; OB(CN[S](=O)(=O)c1ccc(cc1)c2[nH
    ]nnn2)O[P](O)(O)=O    		 phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylamino]methyl]borinic acid
    17890 A1MA2 2 C26 H17 Cl F3 N7 O3 InChI=1S/C26H17ClF3N7O3/c
    1-34-12-32-21(33-34)11-37
    -25(39)22-20(36(26(37)40)
    10-14-6-17(28)23(30)18(29
    )7-14)8-19(35(2)24(22)38)
    15-5-13(9-31)3-4-16(15)27
    /h3-8,12H,10-11H2,1-2H3;
    UWQHWINGZYIYQY-UHFFFAOYSA-N    		 Cn1cnc(n1)CN2C(=O)C3=C(C=C(N(C3=O)C)c4cc
    (ccc4Cl)C#N)N(C2=O)Cc5cc(c(c(c5)F)F)F; C
    n1cnc(CN2C(=O)N(Cc3cc(F)c(F)c(F)c3)C4=C(
    C(=O)N(C)C(=C4)c5cc(ccc5Cl)C#N)C2=O)n1    		 4-chloranyl-3-[6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4,5-tris(oxidanylidene)-1-[[3,4,5-tris(fluoranyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-7-yl]benzenecarbonitrile
    17891 A1MA6 9 C129 H223 N3 O54 InChI=1S/C129H223N3O54/c1
    -62(29-33-81(143)108(158)
    103(153)68(7)47-93-111(16
    1)117(167)110(160)91(180-
    93)36-35-76(138)82(144)51
    -73-50-74-53-92(178-73)90
    (177-74)38-37-89-85(147)5
    2-75(61-130)179-89)23-20-
    28-78(140)105(155)77(139)
    26-18-13-16-25-70(135)48-
    94-112(162)118(168)113(16
    3)97(181-94)55-84(146)83(
    145)54-95-107(157)87(149)
    57-96(182-95)106(156)80(1
    42)34-32-69(134)31-30-65(
    4)88(150)60-129(176)125(1
    74)123(173)115(165)99(184
    -129)49-71(136)24-15-10-9
    -11-19-40-128-59-64(3)58-
    127(8,186-128)100(185-128
    )44-63(2)22-14-12-17-27-7
    9(141)109(159)116(166)120
    (170)122(172)124-121(171)
    119(169)114(164)98(183-12
    4)56-86(148)102(152)66(5)
    45-72(137)46-67(6)104(154
    )126(175)132-42-39-101(15
    1)131-41-21-43-133/h13,16
    ,18,20,23,25,30-31,35-36,
    39,42,45,63-65,67-100,102
    -125,133-150,152-174,176H
    ,1,9-12,14-15,17,19,21-22
    ,24,26-29,32-34,37-38,40-
    41,43-44,46-61,130H2,2-8H
    3,(H,131,151)(H,132,175)/
    b18-13+,23-20-,25-16-,31-
    30+,36-35-,42-39+,66-45+/
    t63-,64-,65-,67+,68+,69+,
    70+,71-,72-,73-,74+,75-,7
    6+,77+,78+,79+,80+,81-,82
    +,83+,84+,85+,86-,87+,88-
    ,89+,90+,91+,92-,93+,94-,
    95+,96-,97+,98+,99+,100+,
    102+,103+,104-,105-,106+,
    107-,108+,109-,110+,111-,
    112-,113+,114-,115-,116-,
    117-,118+,119+,120+,121-,
    122-,123+,124-,125+,127+,
    128-,129-/m0/s1;
    CWODDUGJZSCNGB-HQNRRURTSA-N    		 C[C@H]1C[C@@]2([C@H](O[C@](C1)(O2)CCCCCC
    C[C@@H](C[C@@H]3[C@@H]([C@H]([C@H]([C@@]
    (O3)(C[C@@H]([C@@H](C)/C=C/[C@H](CC[C@H]
    ([C@H]([C@@H]4C[C@H]([C@@H]([C@H](O4)C[C
    @H]([C@@H](C[C@@H]5[C@H]([C@@H]([C@H]([C
    @@H](O5)C[C@@H](/C=C\C=C\C[C@H]([C@@H]([
    C@@H](C/C=C\C(=C)CC[C@@H]([C@H]([C@@H]([
    C@H](C)C[C@@H]6[C@@H]([C@H]([C@@H]([C@H]
    (O6)/C=C\[C@H]([C@@H](C[C@@H]7C[C@@H]8C[
    C@H](O7)[C@H](O8)CC[C@@H]9[C@@H](C[C@H](
    O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)
    O)O)O)O)O)O)O)O)O)O)O)O)C[C@@H](C)CCCCC[
    C@H]([C@@H]([C@@H]([C@H]([C@@H]([C@@H]1[
    C@H]([C@@H]([C@H]([C@H](O1)C[C@@H]([C@@H
    ](/C(=C/[C@@H](C[C@@H](C)[C@@H](C(=O)N/C
    =C/C(=O)NCCCO)O)O)/C)O)O)O)O)O)O)O)O)O)O
    )C; CC1CC2(C(OC(C1)(O2)CCCCCCCC(CC3C(C(C
    (C(O3)(CC(C(C)C=CC(CCC(C(C4CC(C(C(O4)CC(
    C(CC5C(C(C(C(O5)CC(C=CC=CCC(C(C(CC=CC(=C
    )CCC(C(C(C(C)CC6C(C(C(C(O6)C=CC(C(CC7CC8
    CC(O7)C(O8)CCC9C(CC(O9)CN)O)O)O)O)O)O)O)
    O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)
    O)O)CC(C)CCCCCC(C(C(C(C(C1C(C(C(C(O1)CC(
    C(C(=CC(CC(C)C(C(=O)NC=CC(=O)NCCCO)O)O)C
    )O)O)O)O)O)O)O)O)O)O)C; C[CH](CCCCC[CH](
    O)[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O[CH]
    (C[CH](O)[CH](O)C(C)=C[CH](O)C[CH](C)[CH
    ](O)C(=O)NC=CC(=O)NCCCO)[CH](O)[CH](O)[C
    H]1O)C[CH]2O[C]3(CCCCCCC[CH](O)C[CH]4O[C
    ](O)(C[CH](O)[CH](C)C=C[CH](O)CC[CH](O)[
    CH](O)[CH]5C[CH](O)[CH](O)[CH](C[CH](O)[
    CH](O)C[CH]6O[CH](C[CH](O)C=CC=CC[CH](O)
    [CH](O)[CH](O)CC=CC(=C)CC[CH](O)[CH](O)[
    CH](O)[CH](C)C[CH]7O[CH](C=C[CH](O)[CH](
    O)C[CH]8C[CH]9C[CH](O8)[CH](CC[CH]%10O[C
    H](CN)C[CH]%10O)O9)[CH](O)[CH](O)[CH]7O)
    [CH](O)[CH](O)[CH]6O)O5)[CH](O)[CH](O)[C
    H]4O)C[CH](C)C[C]2(C)O3; C[C@@H](CCCCC[C
    @@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)
    [C@H]1O[C@H](C[C@H](O)[C@H](O)/C(C)=C/[C
    @H](O)C[C@@H](C)[C@H](O)C(=O)N\C=C\C(=O)
    NCCCO)[C@H](O)[C@@H](O)[C@@H]1O)C[C@H]2O
    [C@]3(CCCCCCC[C@H](O)C[C@H]4O[C@@](O)(C[
    C@H](O)[C@@H](C)\C=C\[C@@H](O)CC[C@@H](O
    )[C@@H](O)[C@@H]5C[C@@H](O)[C@H](O)[C@@H
    ](C[C@@H](O)[C@H](O)C[C@H]6O[C@@H](C[C@H
    ](O)\C=C/C=C/C[C@@H](O)[C@H](O)[C@H](O)C
    \C=C/C(=C)CC[C@H](O)[C@@H](O)[C@H](O)[C@
    H](C)C[C@H]7O[C@H](\C=C/[C@@H](O)[C@H](O
    )C[C@@H]8C[C@@H]9C[C@H](O8)[C@@H](CC[C@H
    ]%10O[C@H](CN)C[C@H]%10O)O9)[C@@H](O)[C@
    H](O)[C@H]7O)[C@H](O)[C@@H](O)[C@@H]6O)O
    5)[C@H](O)[C@H](O)[C@H]4O)C[C@@H](C)C[C@
    @]2(C)O3    		 palytoxin
    17892 A1MA7 1 C23 H29 N3 InChI=1S/C23H29N3/c1-24-1
    1-17-7-9-19(10-8-17)13-26
    -15-21-20-14-25(16-22(26)
    23(20)21)12-18-5-3-2-4-6-
    18/h2-10,20-24H,11-16H2,1
    H3/t20-,21+,22-,23-/m1/s1;
    LTNLSXQNFWGKTL-KAOXLYBCSA-N    		 CNCc1ccc(CN2C[CH]3[CH]4CN(C[CH]2[CH]34)C
    c5ccccc5)cc1; CNCc1ccc(CN2C[C@H]3[C@H]4C
    N(C[C@@H]2[C@@H]34)Cc5ccccc5)cc1; CNCc1c
    cc(cc1)CN2CC3C4C3C2CN(C4)Cc5ccccc5; CNCc
    1ccc(cc1)CN2C[C@H]3[C@@H]4[C@H]3[C@H]2CN
    (C4)Cc5ccccc5    		 YK01-b
    17893 A1MA8
    CHEMBL4640631    		 0 C21 H24 N2 O2 InChI=1S/C21H24N2O2/c1-13
    (2)22-9-10-23-20-7-5-16(1
    4(3)24)11-18(20)19-12-17(
    15(4)25)6-8-21(19)23/h5-8
    ,11-13,22H,9-10H2,1-4H3;
    JKCSODVERGVDLT-UHFFFAOYSA-N    		 CC(C)NCCn1c2ccc(cc2c3c1ccc(c3)C(=O)C)C(=
    O)C; CC(C)NCCn1c2ccc(cc2c3cc(ccc13)C(C)=
    O)C(C)=O    		 CBL0137;
    1-[6-ethanoyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone
    17894 A1MA9 0 C11 H12 F4 N5 O7 P InChI=1S/C11H12F4N5O7P/c1
    2-3-5(21)2(1-26-28(23,24)
    25)27-8(3)20-6-4(7(22)19-
    10(16)18-6)17-9(20)11(13,
    14)15/h2-3,5,8,21H,1H2,(H
    2,23,24,25)(H3,16,18,19,2
    2)/t2-,3-,5-,8-/m1/s1;
    UZSABTRADQLKAX-YOUMAJLPSA-N    		 C([C@@H]1[C@H]([C@H]([C@@H](O1)n2c3c(nc2
    C(F)(F)F)C(=O)NC(=N3)N)F)O)OP(=O)(O)O; N
    C1=Nc2n([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@
    H](O)[C@H]3F)c(nc2C(=O)N1)C(F)(F)F; C(C1
    C(C(C(O1)n2c3c(nc2C(F)(F)F)C(=O)NC(=N3)N
    )F)O)OP(=O)(O)O; NC1=Nc2n([CH]3O[CH](CO[
    P](O)(O)=O)[CH](O)[CH]3F)c(nc2C(=O)N1)C(
    F)(F)F    		 8-CF3-2'F-riboguanosine monophosphate;
    [(2~{R},3~{R},4~{R},5~{R})-5-[2-azanyl-6-oxidanylidene-8-(trifluoromethyl)-1~{H}-purin-9-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    17895 A1MAF
    CHEMBL4646071    		 2 C10 H8 B F O4 InChI=1S/C10H8BFO4/c12-7-
    2-1-4-5-3-6(5)11(15)16-9(
    4)8(7)10(13)14/h1-2,5-6,1
    5H,3H2,(H,13,14)/t5-,6-/m
    0/s1;
    KOHUFVUIYUCFNG-WDSKDSINSA-N    		 B1([C@H]2C[C@H]2c3ccc(c(c3O1)C(=O)O)F)O;
    OB1Oc2c(ccc(F)c2C(O)=O)[C@@H]3C[C@H]13;
    B1(C2CC2c3ccc(c(c3O1)C(=O)O)F)O; OB1Oc2
    c(ccc(F)c2C(O)=O)[CH]3C[CH]13    		 (1~{a}~{S},7~{b}~{R})-5-fluoranyl-2-oxidanyl-1~{a},7~{b}-dihydro-1~{H}-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid;
    (1R,2S)-Xeruborbactam disodium
    17896 A1MAK 2 C15 H27 O4 P InChI=1S/C15H27O4P/c1-11-
    6-7-13-14(2,3)8-5-9-15(13
    ,4)12(11)10-19-20(16,17)1
    8/h6,12-13H,5,7-10H2,1-4H
    3,(H2,16,17,18)/t12-,13-,
    15+/m0/s1;
    SUUFHHSNBZAZJL-KCQAQPDRSA-N    		 CC1=CC[CH]2C(C)(C)CCC[C]2(C)[CH]1CO[P](O
    )(O)=O; CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C
    @H]1CO[P](O)(O)=O; CC1=CCC2C(CCCC2(C1COP
    (=O)(O)O)C)(C)C; CC1=CC[C@@H]2[C@@]([C@H
    ]1COP(=O)(O)O)(CCCC2(C)C)C    		 drimenyl phosphate;
    (2,5,5,8~{a}-tetramethyl-1,2,3,4,4~{a},6,7,8-octahydronaphthalen-1-yl)methyl dihydrogen phosphate
    17897 A1MAL
    CHEMBL1163059    		 1 C15 H23 N7 O7 S2 InChI=1S/C15H23N7O7S2/c1-
    30-3-2-7(16)14(25)21-31(2
    6,27)28-4-8-10(23)11(24)1
    5(29-8)22-6-20-9-12(17)18
    -5-19-13(9)22/h5-8,10-11,
    15,23-24H,2-4,16H2,1H3,(H
    ,21,25)(H2,17,18,19)/t7-,
    8+,10+,11+,15+/m0/s1;
    PBPVXRRYIIRSNJ-JVEUSOJLSA-N    		 CSCC[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C
    @H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; C
    SCC[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H](
    [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N; CS
    CCC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2
    ncnc3N)O)O)N; CSCC[CH](N)C(=O)N[S](=O)(=
    O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)n
    cnc23    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methylsulfanyl-butanoyl]sulfamate;
    sulfamate analog of methionyl adenylate (Met-AMS)
    17898 A1MAM 1 C23 H28 F3 N7 O5 S InChI=1S/C23H28F3N7O5S/c1
    -13(2)38-22-16(10-27)8-17
    (11-28-22)18-9-20(30-33(1
    8)23(24,25)26)29-21(35)19
    -12-31(39(36,37)14(3)4)6-
    7-32(19)15(5)34/h8-9,11,1
    3-14,19H,6-7,12H2,1-5H3,(
    H,29,30,35)/t19-/m1/s1;
    MMBYKFKDCXWASK-LJQANCHMSA-N    		 CC(C)Oc1c(cc(cn1)c2cc(nn2C(F)(F)F)NC(=O)
    [C@H]3CN(CCN3C(=O)C)S(=O)(=O)C(C)C)C#N;
    CC(C)Oc1ncc(cc1C#N)c2cc(NC(=O)[CH]3CN(CC
    N3C(C)=O)[S](=O)(=O)C(C)C)nn2C(F)(F)F; C
    C(C)Oc1ncc(cc1C#N)c2cc(NC(=O)[C@H]3CN(CC
    N3C(C)=O)[S](=O)(=O)C(C)C)nn2C(F)(F)F; C
    C(C)Oc1c(cc(cn1)c2cc(nn2C(F)(F)F)NC(=O)C
    3CN(CCN3C(=O)C)S(=O)(=O)C(C)C)C#N    		 (2~{R})-~{N}-[5-(5-cyano-6-propan-2-yloxy-pyridin-3-yl)-1-(trifluoromethyl)pyrazol-3-yl]-1-ethanoyl-4-propan-2-ylsulfonyl-piperazine-2-carboxamide
    17899 A1MAU 1 C22 H28 B10 F6 O4 InChI=1S/C22H28B10F6O4/c1
    -12-11-15(8-9-16(12)42-10
    -2-3-17(39)40)22-23-21(14
    -6-4-13(5-7-14)18(41,19(3
    3,34)35)20(36,37)38)24(22
    ,23)26(21)28(22,24)30(22)
    27(22,23)25(21,23)29(21,2
    6)31(25,27,30)32(26,28,29
    )30/h4-9,11,23-32,41H,2-3
    ,10H2,1H3,(H,39,40);
    ZOHWYNYTYWWWEN-UHFFFAOYSA-N    		 Cc1cc(ccc1OCCCC(O)=O)[C]2345[BH]678[BH]9
    %10%11[BH]6%12%13[BH]9%14%15[BH]%10%16%1
    7[BH]27%11[BH]3%16%18[BH]4%19%20[BH]%12%
    14([BH]58%13%19)[C]%15%17%18%20c%21ccc(c
    c%21)C(O)(C(F)(F)F)C(F)(F)F; [BH]1234[BH
    ]567[BH]189[BH]212[BH]33%10[BH]454[BH]65
    6[BH]787C911([BH]232[BH]715C4%1062c1ccc(
    c(c1)C)OCCCC(=O)O)c1ccc(cc1)C(C(F)(F)F)(
    C(F)(F)F)O    		 4-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}-2-methylphenoxy]butyric acid
    17900 A1MAV 1 C22 H28 B10 F6 O5 InChI=1S/C22H28B10F6O5/c3
    3-19(34,35)18(42,20(36,37
    )38)12-1-3-13(4-2-12)21-2
    3-22(14-5-8-16(9-6-14)43-
    11-15(39)7-10-17(40)41)24
    (21,23)26(21)28(22,24)30(
    22)27(22,23)25(21,23)29(2
    1,26)31(25,27,30)32(26,28
    ,29)30/h1-6,8-9,15,23-32,
    39,42H,7,10-11H2,(H,40,41
    )/t15-/m1/s1;
    XYIZGQRUOUNGBF-OAHLLOKOSA-N    		 O[CH](CCC(O)=O)COc1ccc(cc1)[C]2345[BH]67
    8[BH]9%10%11[BH]6%12%13[BH]9%14%15[BH]%1
    0%16%17[BH]27%11[BH]3%16%18[BH]4%19%20[B
    H]58%12[BH]%13%14%19[C]%15%17%18%20c%21c
    cc(cc%21)C(O)(C(F)(F)F)C(F)(F)F; [BH]123
    4[BH]567[BH]189[BH]212[BH]33%10[BH]454[B
    H]656[BH]787C911([BH]232[BH]715C4%1062c1
    ccc(cc1)OC[C@@H](CCC(=O)O)O)c1ccc(cc1)C(
    C(F)(F)F)(C(F)(F)F)O; [BH]1234[BH]567[BH
    ]189[BH]212[BH]33%10[BH]454[BH]656[BH]78
    7C911([BH]232[BH]715C4%1062c1ccc(cc1)OCC
    (CCC(=O)O)O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F
    )F)O; O[C@H](CCC(O)=O)COc1ccc(cc1)[C]234
    5[BH]678[BH]9%10%11[BH]6%12%13[BH]9%14%1
    5[BH]%10%16%17[BH]27%11[BH]3%16%18[BH]4%
    19%20[BH]58%12[BH]%13%14%19[C]%15%17%18%
    20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)(F)F    		 (S)-5-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}phenoxy]-4-hydroxypentanoic acid
    17901 A1MAW 1 C19 H22 B10 F6 O4 InChI=1S/C19H22B10F6O4/c3
    0-16(31,32)15(38,17(33,34
    )35)10-1-3-11(4-2-10)18-2
    0-19(12-5-7-13(8-6-12)39-
    9-14(36)37)21(18,20)23(18
    )25(19,21)27(19)24(19,20)
    22(18,20)26(18,23)28(22,2
    4,27)29(23,25,26)27/h1-8,
    20-29,38H,9H2,(H,36,37);
    LBWSZYJMANKZTD-UHFFFAOYSA-N    		 [BH]1234[BH]567[BH]189[BH]212[BH]33%10[B
    H]454[BH]656[BH]787C911([BH]232[BH]715C4
    %1062c1ccc(cc1)OCC(=O)O)c1ccc(cc1)C(C(F)
    (F)F)(C(F)(F)F)O; OC(=O)COc1ccc(cc1)[C]2
    345[BH]678[BH]9%10%11[BH]6%12%13[BH]9%14
    %15[BH]%10%16%17[BH]27%11[BH]3%16%18[BH]
    4%19%20[BH]58%12[BH]%13%14%19[C]%15%17%1
    8%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)(F)F    		 [4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba- closo-dodecaboran-1-yl}phenoxy]acetic acid
    17902 A1MAX 1 C20 H24 B10 F6 O4 InChI=1S/C20H24B10F6O4/c3
    1-17(32,33)16(39,18(34,35
    )36)11-1-3-12(4-2-11)19-2
    1-20(13-5-7-14(8-6-13)40-
    10-9-15(37)38)22(19,21)24
    (19)26(20,22)28(20)25(20,
    21)23(19,21)27(19,24)29(2
    3,25,28)30(24,26,27)28/h1
    -8,21-30,39H,9-10H2,(H,37
    ,38);
    IFINRYMCFWTIFB-UHFFFAOYSA-N    		 OC(=O)CCOc1ccc(cc1)[C]2345[BH]678[BH]9%1
    0%11[BH]6%12%13[BH]9%14%15[BH]%10%16%17[
    BH]27%11[BH]3%16%18[BH]4%19%20[BH]58%12[
    BH]%13%14%19[C]%15%17%18%20c%21ccc(cc%21
    )C(O)(C(F)(F)F)C(F)(F)F; [BH]1234[BH]567
    [BH]189[BH]212[BH]33%10[BH]454[BH]656[BH
    ]787C911([BH]232[BH]715C4%1062c1ccc(cc1)
    OCCC(=O)O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F
    )O    		 3-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}phenoxy]propionic acid
    17903 A1MAY 1 C21 H26 B10 F6 O4 InChI=1S/C21H26B10F6O4/c3
    2-18(33,34)17(40,19(35,36
    )37)12-3-5-13(6-4-12)20-2
    2-21(14-7-9-15(10-8-14)41
    -11-1-2-16(38)39)23(20,22
    )25(20)27(21,23)29(21)26(
    21,22)24(20,22)28(20,25)3
    0(24,26,29)31(25,27,28)29
    /h3-10,22-31,40H,1-2,11H2
    ,(H,38,39);
    VSZPPKKKYYENSC-UHFFFAOYSA-N    		 [BH]1234[BH]567[BH]189[BH]212[BH]33%10[B
    H]454[BH]656[BH]787C911([BH]232[BH]715C4
    %1062c1ccc(cc1)OCCCC(=O)O)c1ccc(cc1)C(C(
    F)(F)F)(C(F)(F)F)O; OC(=O)CCCOc1ccc(cc1)
    [C]2345[BH]678[BH]9%10%11[BH]6%12%13[BH]
    9%14%15[BH]%10%16%17[BH]27%11[BH]3%16%18
    [BH]4%19%20[BH]58%12[BH]%13%14%19[C]%15%
    17%18%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)
    (F)F    		 4-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}phenoxy]butyric acid
    17904 A1MAZ 1 C22 H28 B10 F6 O4 InChI=1S/C22H28B10F6O4/c3
    3-19(34,35)18(41,20(36,37
    )38)13-4-6-14(7-5-13)21-2
    3-22(15-8-10-16(11-9-15)4
    2-12-2-1-3-17(39)40)24(21
    ,23)26(21)28(22,24)30(22)
    27(22,23)25(21,23)29(21,2
    6)31(25,27,30)32(26,28,29
    )30/h4-11,23-32,41H,1-3,1
    2H2,(H,39,40);
    DJQFSVIANKLEKG-UHFFFAOYSA-N    		 [BH]1234[BH]567[BH]189[BH]212[BH]33%10[B
    H]454[BH]656[BH]787C911([BH]232[BH]715C4
    %1062c1ccc(cc1)OCCCCC(=O)O)c1ccc(cc1)C(C
    (F)(F)F)(C(F)(F)F)O; OC(=O)CCCCOc1ccc(cc
    1)[C]2345[BH]678[BH]9%10%11[BH]6%12%13[B
    H]9%14%15[BH]%10%16%17[BH]27%11[BH]3%16%
    18[BH]4%19%20[BH]58%12[BH]%13%14%19[C]%1
    5%17%18%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(
    F)(F)F    		 5-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}phenoxy]pentanoic acid
    17905 A1MB8 4 C17 H21 N2 O7 P InChI=1S/C17H21N2O7P/c1-1
    1-16(20)14(13(8-18-11)10-
    26-27(23,24)25)9-19-15(17
    (21)22)7-12-5-3-2-4-6-12/
    h2-6,8,15,19-20H,7,9-10H2
    ,1H3,(H,21,22)(H2,23,24,2
    5)/t15-/m1/s1;
    JXJRIGSOQAQLLI-OAHLLOKOSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNC(Cc2ccccc2)C
    (=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H
    ](Cc2ccccc2)C(=O)O)O; Cc1ncc(CO[P](O)(O)
    =O)c(CN[CH](Cc2ccccc2)C(O)=O)c1O; Cc1ncc
    (CO[P](O)(O)=O)c(CN[C@H](Cc2ccccc2)C(O)=
    O)c1O    		 (2~{R})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-phenyl-propanoic acid
    17906 A1MBA 31 C40 H64 InChI=1S/C40H64/c1-33(2)1
    9-13-23-37(7)27-17-31-39(
    9)29-15-25-35(5)21-11-12-
    22-36(6)26-16-30-40(10)32
    -18-28-38(8)24-14-20-34(3
    )4/h11-12,19-22,27-30H,13
    -18,23-26,31-32H2,1-10H3/
    b12-11-,35-21-,36-22+,37-
    27+,38-28+,39-29+,40-30+;
    YVLPJIGOMTXXLP-JPWSVPCBSA-N    		 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)
    CCC=C(C)CCC=C(C)CCC=C(C)C; CC(=CCCC(=CCC
    C(=CCCC(=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C
    (C)C)C)C)C)C; CC(=CCC/C(=C/CC/C(=C/CC/C(
    =C/C=C\C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC
    =C(C)C)/C)/C)/C)C; CC(C)=CCCC(/C)=C/CC/C
    (C)=C/CC\C(C)=C/C=C\C=C(C)\CC/C=C(C)/CC/
    C=C(C)/CCC=C(C)C    		 Phytoene;
    (6~{E},10~{E},14~{Z},16~{Z},18~{E},22~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene
    17907 A1MBB 1 C10 H10 O2 InChI=1S/C10H10O2/c1-12-1
    0(11)8-7-9-5-3-2-4-6-9/h2
    -8H,1H3/b8-7+;
    CCRCUPLGCSFEDV-BQYQJAHWSA-N    		 COC(=O)C=Cc1ccccc1; COC(=O)/C=C/c1ccccc1 Methyl cinnamate;
    methyl (~{E})-3-phenylprop-2-enoate
    17908 A1MBC 11 C17 H25 N3 InChI=1S/C17H25N3/c1-2-4-
    15-18-19-16(20(15)5-3-1)1
    7-9-12-6-13(10-17)8-14(7-
    12)11-17/h12-14H,1-11H2/t
    12-,13+,14-,17-;
    VFTQRHWULYJKCI-ZZNDEYBLSA-N    		 C1CCn2c(CC1)nnc2C34CC5CC(CC(C5)C3)C4; C1
    CCc2nnc(n2CC1)C34CC5CC(C3)CC(C5)C4    		 3-(1-adamantyl)-6,7,8,9-tetrahydro-5~{H}-[1,2,4]triazolo[4,3-a]azepine;
    MERCK-544;
    Compound 544
    17909 A1MBD
    CHEMBL5093566
    DB21457    		 2 C12 H14 B N O5 InChI=1S/C12H14BNO5/c1-2-
    10(15)14-9-6-7-4-3-5-8(12
    (16)17)11(7)19-13(9)18/h3
    -5,9,18H,2,6H2,1H3,(H,14,
    15)(H,16,17)/t9-/m0/s1;
    QAGGLFCWUVSERJ-VIFPVBQESA-N    		 CCC(=O)N[C@H]1Cc2cccc(C(O)=O)c2OB1O; B1(
    [C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)CC)O; B1
    (C(Cc2cccc(c2O1)C(=O)O)NC(=O)CC)O; CCC(=
    O)N[CH]1Cc2cccc(C(O)=O)c2OB1O    		 (3~{R})-2-oxidanyl-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
    17910 A1MBL 1 C23 H23 F2 N5 O2 S InChI=1S/C23H23F2N5O2S/c1
    -15(31)30(18-4-2-16(3-5-1
    8)20-8-11-28-33-20)21(19-
    14-26-12-13-27-19)22(32)2
    9-17-6-9-23(24,25)10-7-17
    /h2-5,8,11-14,17,21H,6-7,
    9-10H2,1H3,(H,29,32)/t21-
    /m1/s1;
    XBLRWHTTYHELQM-OAQYLSRUSA-N    		 CC(=O)N(c1ccc(cc1)c2ccns2)C(c3cnccn3)C(=
    O)NC4CCC(CC4)(F)F; CC(=O)N([CH](C(=O)NC1
    CCC(F)(F)CC1)c2cnccn2)c3ccc(cc3)c4sncc4;
    CC(=O)N(c1ccc(cc1)c2ccns2)[C@H](c3cnccn
    3)C(=O)NC4CCC(CC4)(F)F; CC(=O)N([C@@H](C
    (=O)NC1CCC(F)(F)CC1)c2cnccn2)c3ccc(cc3)c
    4sncc4    		 (2~{R})-~{N}-[4,4-bis(fluoranyl)cyclohexyl]-2-[ethanoyl-[4-(1,2-thiazol-5-yl)phenyl]amino]-2-pyrazin-2-yl-ethanamide
    17911 A1MC1 6 C13 H12 N2 O2 InChI=1S/C13H12N2O2/c16-1
    2-8-6-11(7-9-12)15-13(17)
    14-10-4-2-1-3-5-10/h1-9,1
    6H,(H2,14,15,17);
    BNIXCWKOADUVSB-UHFFFAOYSA-N    		 Oc1ccc(NC(=O)Nc2ccccc2)cc1; c1ccc(cc1)NC
    (=O)Nc2ccc(cc2)O    		 1-(4-hydroxyphenyl)-3-phenyl-urea
    17912 A1MC7 4 C16 H20 N4 O S InChI=1S/C16H20N4OS/c21-1
    5(19-16-18-8-11-22-16)13-
    4-3-9-20(12-13)10-6-14-5-
    1-2-7-17-14/h1-2,5,7-8,11
    ,13H,3-4,6,9-10,12H2,(H,1
    8,19,21)/t13-/m0/s1;
    XGROXEFZQOXRDK-ZDUSSCGKSA-N    		 c1ccnc(c1)CCN2CCC[C@@H](C2)C(=O)Nc3nccs3
    ; O=C(Nc1sccn1)[C@H]2CCCN(CCc3ccccn3)C2;
    c1ccnc(c1)CCN2CCCC(C2)C(=O)Nc3nccs3; O=
    C(Nc1sccn1)[CH]2CCCN(CCc3ccccn3)C2    		 (3~{S})-1-(2-pyridin-2-ylethyl)-~{N}-(1,3-thiazol-2-yl)piperidine-3-carboxamide
    17913 A1MC9 2 C17 H21 N5 O2 S InChI=1S/C17H21N5O2S/c18-
    15(23)12-3-5-19-14(10-12)
    4-8-22-7-1-2-13(11-22)16(
    24)21-17-20-6-9-25-17/h3,
    5-6,9-10,13H,1-2,4,7-8,11
    H2,(H2,18,23)(H,20,21,24)
    /t13-/m0/s1;
    CIGFTHKRBSLHEK-ZDUSSCGKSA-N    		 c1cnc(cc1C(=O)N)CCN2CCCC(C2)C(=O)Nc3nccs
    3; NC(=O)c1ccnc(CCN2CCC[C@@H](C2)C(=O)Nc
    3sccn3)c1; c1cnc(cc1C(=O)N)CCN2CCC[C@@H]
    (C2)C(=O)Nc3nccs3; NC(=O)c1ccnc(CCN2CCC[
    CH](C2)C(=O)Nc3sccn3)c1    		 2-[2-[(3~{S})-3-(1,3-thiazol-2-ylcarbamoyl)piperidin-1-yl]ethyl]pyridine-4-carboxamide
    17914 A1MCG 0 C13 H14 N4 O2 InChI=1S/C13H14N4O2/c14-1
    1(12(18)19)8-9-2-4-10(5-3
    -9)17-13-15-6-1-7-16-13/h
    1-7,11H,8,14H2,(H,18,19)(
    H,15,16,17)/t11-/m0/s1;
    BHGZPUUBJIWDGB-NSHDSACASA-N    		 c1cnc(nc1)Nc2ccc(cc2)C[C@@H](C(=O)O)N; N
    [CH](Cc1ccc(Nc2ncccn2)cc1)C(O)=O; N[C@@H
    ](Cc1ccc(Nc2ncccn2)cc1)C(O)=O; c1cnc(nc1
    )Nc2ccc(cc2)CC(C(=O)O)N    		 (2~{S})-2-azanyl-3-[4-(pyrimidin-2-ylamino)phenyl]propanoic acid
    17915 A1MCI 1 C16 H23 N3 O4 S2 InChI=1S/C16H23N3O4S2/c1-
    8-12(11(7-20)9(2)21)18-13
    (15(22)23)14(8)25-10-5-19
    (6-10)16-17-3-4-24-16/h7-
    12,14,21H,3-6H2,1-2H3,(H,
    22,23)/t8-,9-,11-,12-,14-
    /m1/s1;
    PNZUSXYFVQNLMP-FJBPVTJJSA-N    		 C[CH](O)[CH](C=O)[CH]1N=C([CH](SC2CN(C2)
    C3=NCCS3)[CH]1C)C(O)=O; C[C@@H](O)[C@@H]
    (C=O)[C@@H]1N=C([C@H](SC2CN(C2)C3=NCCS3)
    [C@@H]1C)C(O)=O; CC1C(C(=NC1C(C=O)C(C)O)
    C(=O)O)SC2CN(C2)C3=NCCS3; C[C@H]1[C@H](C
    (=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)SC2
    CN(C2)C3=NCCS3    		 TEBIPENEM, BOUND FORM;
    (2~{S},3~{R},4~{R})-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[1-(1,3-thiazolidin-2-yl)azetidin-3-yl]sulfanyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
    17916 A1MCX 1 C26 H36 O3 InChI=1S/C26H36O3/c1-6-17
    -13-26(14-18-9-7-8-10-19(
    18)15-26)22-20(17)12-11-1
    6(2)21(22)23(24(27)28)29-
    25(3,4)5/h11-13,18-19,23H
    ,6-10,14-15H2,1-5H3,(H,27
    ,28)/t18-,19-,23+/m1/s1;
    WKRWRLKEDSHXLQ-PWHSHALESA-N    		 CCC1=CC2(CC3CCCCC3C2)c4c1ccc(c4C(C(=O)O)
    OC(C)(C)C)C; CCC1=CC2(C[C@H]3CCCC[C@@H]3
    C2)c4c1ccc(c4[C@@H](C(=O)O)OC(C)(C)C)C;
    CCC1=CC2(C[C@H]3CCCC[C@@H]3C2)c4c1ccc(C)
    c4[C@H](OC(C)(C)C)C(O)=O; CCC1=CC2(C[CH]
    3CCCC[CH]3C2)c4c1ccc(C)c4[CH](OC(C)(C)C)
    C(O)=O    		 (2~{S})-2-[(3~{a}~{R},7~{a}~{R})-1'-ethyl-5'-methyl-spiro[1,3,3~{a},4,5,6,7,7~{a}-octahydroindene-2,3'-indene]-4'-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
    17917 A1MDA 2 C20 H22 N4 O2 S InChI=1S/C20H22N4O2S/c25-
    19(22-16-7-3-8-17-18(16)2
    7-20(26)23-17)14-5-4-11-2
    4(13-14)12-9-15-6-1-2-10-
    21-15/h1-3,6-8,10,14H,4-5
    ,9,11-13H2,(H,22,25)(H,23
    ,26)/t14-/m0/s1;
    SMTOBJROPLIKDA-AWEZNQCLSA-N    		 c1ccnc(c1)CCN2CCCC(C2)C(=O)Nc3cccc4c3SC(
    =O)N4; O=C1Nc2cccc(NC(=O)[C@H]3CCCN(CCc4
    ccccn4)C3)c2S1; O=C1Nc2cccc(NC(=O)[CH]3C
    CCN(CCc4ccccn4)C3)c2S1; c1ccnc(c1)CCN2CC
    C[C@@H](C2)C(=O)Nc3cccc4c3SC(=O)N4    		 (3~{S})-~{N}-(2-oxidanylidene-3~{H}-1,3-benzothiazol-7-yl)-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
    17918 A1MDB 2 C18 H22 N4 O2 S InChI=1S/C18H22N4O2S/c19-
    16(23)13-4-1-3-12(9-13)11
    -21-15-6-2-5-14(10-15)17(
    24)22-18-20-7-8-25-18/h1,
    3-4,7-9,14-15,21H,2,5-6,1
    0-11H2,(H2,19,23)(H,20,22
    ,24)/t14-,15+/m0/s1;
    IQLRBEZTUOTUQI-LSDHHAIUSA-N    		 c1cc(cc(c1)C(=O)N)CNC2CCCC(C2)C(=O)Nc3nc
    cs3; NC(=O)c1cccc(CN[C@@H]2CCC[C@@H](C2)
    C(=O)Nc3sccn3)c1; c1cc(cc(c1)C(=O)N)CN[C
    @@H]2CCC[C@@H](C2)C(=O)Nc3nccs3; NC(=O)c
    1cccc(CN[CH]2CCC[CH](C2)C(=O)Nc3sccn3)c1    		 3-[[[(1~{R},3~{S})-3-(1,3-thiazol-2-ylcarbamoyl)cyclohexyl]amino]methyl]benzamide
    17919 A1MDL 2 C23 H21 F4 N7 O3 InChI=1S/C23H21F4N7O3/c1-
    31-11-28-17(30-31)10-34-2
    2(35)19-16(7-18(29-21(19)
    37-2)32-4-3-13(24)9-32)33
    (23(34)36)8-12-5-14(25)20
    (27)15(26)6-12/h5-7,11,13
    H,3-4,8-10H2,1-2H3/t13-/m
    1/s1;
    QMMLYKGKFOSNGU-CYBMUJFWSA-N    		 Cn1cnc(n1)CN2C(=O)c3c(cc(nc3OC)N4CC[C@H]
    (C4)F)N(C2=O)Cc5cc(c(c(c5)F)F)F; COc1nc(
    cc2N(Cc3cc(F)c(F)c(F)c3)C(=O)N(Cc4ncn(C)
    n4)C(=O)c12)N5CC[C@@H](F)C5; Cn1cnc(n1)C
    N2C(=O)c3c(cc(nc3OC)N4CCC(C4)F)N(C2=O)Cc
    5cc(c(c(c5)F)F)F; COc1nc(cc2N(Cc3cc(F)c(
    F)c(F)c3)C(=O)N(Cc4ncn(C)n4)C(=O)c12)N5C
    C[CH](F)C5    		 7-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[3,4,5-tris(fluoranyl)phenyl]methyl]pyrido[4,3-d]pyrimidine-2,4-dione
    17920 A1MDP 1 C21 H19 N O3 S InChI=1S/C21H19NO3S/c1-13
    (2)18-16(14-9-5-3-6-10-14
    )17(21(24)25)20(26-18)22-
    19(23)15-11-7-4-8-12-15/h
    3-13H,1-2H3,(H,22,23)(H,2
    4,25);
    AOTXXOYZMAJTMQ-UHFFFAOYSA-N    		 CC(C)c1sc(NC(=O)c2ccccc2)c(C(O)=O)c1c3cc
    ccc3; CC(C)c1c(c(c(s1)NC(=O)c2ccccc2)C(=
    O)O)c3ccccc3    		 2-benzamido-4-phenyl-5-propan-2-yl-thiophene-3-carboxylic acid
    17921 A1MDU 2 C21 H20 N4 O6 S InChI=1S/C21H20N4O6S/c1-2
    8-15-5-3-6-16(29-2)20(15)
    32(26,27)24-21-18-17(31-2
    3-21)11-13(12-25-9-4-8-22
    -25)14-7-10-30-19(14)18/h
    3-6,8-9,11H,7,10,12H2,1-2
    H3,(H,23,24);
    BYICTVGRFYUHAA-UHFFFAOYSA-N    		 COc1cccc(c1S(=O)(=O)Nc2c3c(cc(c4c3OCC4)C
    n5cccn5)on2)OC; COc1cccc(OC)c1[S](=O)(=O
    )Nc2noc3cc(Cn4cccn4)c5CCOc5c23    		 2,6-dimethoxy-~{N}-[4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]benzenesulfonamide
    17922 A1N
    CHEMBL4098877    		 6 C21 H25 N5 O2 InChI=1S/C21H25N5O2/c1-13
    -10-26(11-14(2)27-13)19-9
    -18(22-12-23-19)20-16-8-1
    5(28-21(3)6-7-21)4-5-17(1
    6)24-25-20/h4-5,8-9,12-14
    H,6-7,10-11H2,1-3H3,(H,24
    ,25)/t13-,14+;
    ATUUNJCZCOMUKD-OKILXGFUSA-N    		 C[C@@H]1CN(C[C@@H](O1)C)c2cc(ncn2)c3c4cc
    (ccc4[nH]n3)OC5(CC5)C; CC1CN(CC(O1)C)c2c
    c(ncn2)c3c4cc(ccc4[nH]n3)OC5(CC5)C; C[C@
    H]1CN(C[C@@H](C)O1)c2cc(ncn2)c3n[nH]c4cc
    c(OC5(C)CC5)cc34; C[CH]1CN(C[CH](C)O1)c2
    cc(ncn2)c3n[nH]c4ccc(OC5(C)CC5)cc34    		 (2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine
    17923 A1O
    CHEMBL6049553
    ZINC000008840608    		 3 C20 H24 N2 O3 S InChI=1S/C20H24N2O3S/c1-3
    -12-22-19-10-9-18(13-17(1
    9)8-11-20(22)23)21-26(24,
    25)14-16-6-4-15(2)5-7-16/
    h4-7,9-10,13,21H,3,8,11-1
    2,14H2,1-2H3;
    IVHKSUMLZQXFPR-UHFFFAOYSA-N    		 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc
    3)ccc12; O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2CC
    C)Cc3ccc(cc3)C; CCCN1c2ccc(cc2CCC1=O)NS(
    =O)(=O)Cc3ccc(cc3)C    		 Quinabactin;
    1-(4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
    17924 A1P 0 C10 H14 N5 O5 P InChI=1S/C10H14N5O5P/c11-
    10-12-2-5-9(14-10)15(4-13
    -5)8-1-6(16)7(20-8)3-19-2
    1(17)18/h2,4,6-8,16,21H,1
    ,3H2,(H,17,18)(H2,11,12,1
    4)/t6-,7+,8+/m0/s1;
    XHZLYOLDUZBSPU-XLPZGREQSA-N    		 c1c2c(nc(n1)N)n(cn2)C3CC(C(O3)COP(=O)O)O
    ; Nc1ncc2ncn([C@H]3C[C@H](O)[C@@H](CO[P@
    H](O)=O)O3)c2n1; c1c2c(nc(n1)N)n(cn2)[C@
    H]3C[C@@H]([C@H](O3)CO[P@@H](=O)O)O; Nc1
    ncc2ncn([CH]3C[CH](O)[CH](CO[PH](O)=O)O3
    )c2n1; O=P(O)OCC3OC(n2cnc1cnc(nc12)N)CC3
    O    		 9-{2-DEOXY-5-O-[HYDROXY(OXIDO)PHOSPHINO]-BETA-L-ERYTHRO-PENTOFURANOSYL}-9H-PURIN-2-AMINE
    17925 A1Q
    ZINC000098208622    		 5 C8 H16 O7 InChI=1S/C8H16O7/c1-14-8-
    6(13)4(11)5(12)7(15-8)3(1
    0)2-9/h3-13H,2H2,1H3/t3-,
    4-,5-,6-,7+,8-/m0/s1;
    GJUAFBSAJCBGRU-IHKZFYOVSA-N    		 OC1C(O)C(O)C(OC1OC)C(O)CO; CO[CH]1O[CH](
    [CH](O)CO)[CH](O)[CH](O)[CH]1O; CO[C@@H]
    1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)
    O)O)O; COC1C(C(C(C(O1)C(CO)O)O)O)O; CO[C
    @H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)
    [C@@H]1O    		 methyl L-glycero-alpha-D-manno-heptopyranoside;
    ALPHA-METHYL HEPTOPYRANOSE;
    methyl L-glycero-alpha-D-manno-heptoside;
    methyl L-glycero-D-manno-heptoside;
    methyl L-glycero-manno-heptoside
    17926 A1R
    CHEMBL1230692
    ZINC000016052290    		 23 C15 H24 N6 O12 P2 InChI=1S/C15H24N6O12P2/c1
    6-13-9-14(19-4-18-13)21(5
    -20-9)15-12(25)11(24)8(32
    -15)3-31-35(28,29)33-34(2
    6,27)30-2-6-10(23)7(22)1-
    17-6/h4-8,10-12,15,17,22-
    25H,1-3H2,(H,26,27)(H,28,
    29)(H2,16,18,19)/t6-,7+,8
    -,10-,11-,12-,15-/m1/s1;
    NDQDTBCXPOIQGT-UHNJQBFTSA-N    		 O=P(O)(OCC1NCC(O)C1O)OP(=O)(O)OCC4OC(n3c
    nc2c(ncnc23)N)C(O)C4O; c1nc(c2c(n1)n(cn2
    )[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)
    (O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H](CN4
    )O)O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3
    )COP(=O)(O)OP(=O)(O)OCC4C(C(CN4)O)O)O)O)
    N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=
    O)O[P](O)(=O)OC[CH]4NC[CH](O)[CH]4O)[CH]
    (O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H]
    (CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]4NC[C@
    H](O)[C@@H]4O)[C@@H](O)[C@H]3O    		 5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]ADENOSINE
    17927 A1S 1 C26 H46 N7 O16 P3 S InChI=1S/C26H46N7O16P3S/c
    1-15(2)6-9-53-10-8-28-17(
    34)5-7-29-24(37)21(36)26(
    3,4)12-46-52(43,44)49-51(
    41,42)45-11-16-20(48-50(3
    8,39)40)19(35)25(47-16)33
    -14-32-18-22(27)30-13-31-
    23(18)33/h13-16,19-21,25,
    35-36H,5-12H2,1-4H3,(H,28
    ,34)(H,29,37)(H,41,42)(H,
    43,44)(H2,27,30,31)(H2,38
    ,39,40)/t16-,19-,20-,21+,
    25-/m1/s1;
    LBQVQRQFDUVUCX-MJQNIGQHSA-N    		 CC(C)CCSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO
    P(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C
    @@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; C
    C(C)CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(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(SCCNC(CCNC(C(C(COP(OP(OCC3C(OP(O)(O)
    =O)C(O)C(n1cnc2c(ncnc12)N)O3)(O)=O)(O)=O
    )(C)C)O)=O)=O)CC(C)C; CC(C)CCSCCNC(=O)CC
    NC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(
    =O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O
    )n2cnc3c(N)ncnc23; CC(C)CCSCCNC(=O)CCNC(
    =O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C
    (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O    		 isopentyl-Coenzyme A;
    isopentyl-CoA
    17928 A1T
    ZINC000038527089    		 1 C41 H49 N5 O2 InChI=1S/C41H49N5O2/c1-2-
    3-5-10-32-14-21-39(43-29-
    32)41(48)46(38-22-27-44(2
    8-23-38)31-37-11-6-7-24-4
    2-37)30-33-12-15-34(16-13
    -33)35-17-19-36(20-18-35)
    40(47)45-25-8-4-9-26-45/h
    6-7,11-21,24,29,38H,2-5,8
    -10,22-23,25-28,30-31H2,1
    H3;
    RBZSSVVTHOATHE-UHFFFAOYSA-N    		 CCCCCc1ccc(nc1)C(=O)N(Cc2ccc(cc2)c3ccc(c
    c3)C(=O)N4CCCCC4)C5CCN(CC5)Cc6ccccn6; O=
    C(N1CCCCC1)c2ccc(cc2)c3ccc(cc3)CN(C(=O)c
    4ncc(cc4)CCCCC)C6CCN(Cc5ncccc5)CC6    		 5-PENTYL-N-{[4'-(PIPERIDIN-1-YLCARBONYL)BIPHENYL-4-YL]METHYL}-N-[1-(PYRIDIN-2-YLMETHYL)PIPERIDIN-4-YL]PYRIDINE-2-CARBOXAMIDE
    17929 A1U
    ZINC000014448309    		 6 C6 H8 N2 O InChI=1S/C6H8N2O/c1-4-3-7
    -6(9)5(2)8-4/h3H,1-2H3,(H
    ,7,9);
    AJYKJVCIKQEVCF-UHFFFAOYSA-N    		 c1c(C)nc(c(n1)O)C; Cc1cnc(O)c(C)n1; Cc1c
    nc(c(n1)C)O    		 3,5-dimethylpyrazin-2-ol
    17930 A1V 1 C20 H12 N6 O4 S4 InChI=1S/C20H12N6O4S4/c21
    -3-14-22-11(5-31-14)18-24
    -10(4-33-18)15-8(16-25-12
    (6-32-16)19(27)28)1-2-9(2
    3-15)17-26-13(7-34-17)20(
    29)30/h1-2,4-7H,3,21H2,(H
    ,27,28)(H,29,30);
    YMFHXIFIYXCKLO-UHFFFAOYSA-N    		 c1cc(nc(c1c2nc(cs2)C(=O)O)c3csc(n3)c4csc
    (n4)CN)c5nc(cs5)C(=O)O; c2(nc(c1nc(CN)sc
    1)sc2)c3c(ccc(n3)c4nc(cs4)C(=O)O)c5scc(C
    (O)=O)n5; NCc1scc(n1)c2scc(n2)c3nc(ccc3c
    4scc(n4)C(O)=O)c5scc(n5)C(O)=O    		 2,2'-(6-(2'-(aminomethyl)-[2,4'-bithiazol]-4-yl)pyridine-2,5-diyl)bis(thiazole-4-carboxylic acid)
    17931 A1W 1 C23 H19 Cl N2 O InChI=1S/C23H19ClN2O/c24-
    16-20(27)26-23(19-14-8-3-
    9-15-19)21(17-10-4-1-5-11
    -17)22(25-26)18-12-6-2-7-
    13-18/h1-15,21,23H,16H2/t
    21-,23-/m0/s1;
    KRLGZQHRFNNZBX-GMAHTHKFSA-N    		 ClCC(=O)N1N=C([CH]([CH]1c2ccccc2)c3ccccc
    3)c4ccccc4; ClCC(=O)N1N=C([C@@H]([C@@H]1
    c2ccccc2)c3ccccc3)c4ccccc4; c1ccc(cc1)C2
    C(N(N=C2c3ccccc3)C(=O)CCl)c4ccccc4; O=C(
    CCl)N1N=C(c2ccccc2)C(C1c1ccccc1)c1ccccc1
    ; c1ccc(cc1)[C@@H]2[C@@H](N(N=C2c3ccccc3
    )C(=O)CCl)c4ccccc4    		 2-chloro-1-[(4R,5R)-3,4,5-triphenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
    17932 A1X
    ZINC000098208623    		 0 C10 H20 N2 O4 InChI=1S/C10H20N2O4/c1-4-
    16-10(15)8(13)5-9(14)12(1
    1)6-7(2)3/h7-8,13H,4-6,11
    H2,1-3H3/t8-/m0/s1;
    GRBPPFREWIWFIU-QMMMGPOBSA-N    		 CCOC(=O)[CH](O)CC(=O)N(N)CC(C)C; CCOC(=O
    )[C@H](CC(=O)N(CC(C)C)N)O; CCOC(=O)[C@@H
    ](O)CC(=O)N(N)CC(C)C; CCOC(=O)C(CC(=O)N(
    CC(C)C)N)O; O=C(N(N)CC(C)C)CC(O)C(=O)OCC    		 ethyl (2S)-2-hydroxy-4-[1-(2-methylpropyl)hydrazino]-4-oxobutanoate
    17933 A1Y
    CHEMBL1500542
    ZINC000019117525    		 2 C12 H15 N3 O InChI=1S/C12H15N3O/c1-9-7
    -10(2)14-12(11(9)8-13)15-
    3-5-16-6-4-15/h7H,3-6H2,1
    -2H3;
    LUTZBWBXBMVIOV-UHFFFAOYSA-N    		 Cc1cc(nc(c1C#N)N2CCOCC2)C; Cc1cc(C)c(C#N
    )c(n1)N2CCOCC2; N2(c1c(C#N)c(C)cc(C)n1)C
    COCC2    		 4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile
    17934 A1Z
    CHEMBL3646221
    DB12255
    ZINC000117532869    		 3 C14 H11 Cl N2 O4 InChI=1S/C14H11ClN2O4/c15
    -10-3-1-2-8(4-10)9-5-11(1
    8)13(16-6-9)14(21)17-7-12
    (19)20/h1-6,18H,7H2,(H,17
    ,21)(H,19,20);
    JGRXMPYUTJLTKT-UHFFFAOYSA-N    		 OC(=O)CNC(=O)c1ncc(cc1O)c2cccc(Cl)c2; c1
    cc(cc(c1)Cl)c2cc(c(nc2)C(=O)NCC(=O)O)O    		 Vadadustat;
    GSK128863
    17935 A20
    CHEMBL149082
    DB06527
    ZINC000001529636    		 2 C3 H9 N O3 S InChI=1S/C3H9NO3S/c4-2-1-
    3-8(5,6)7/h1-4H2,(H,5,6,7
    );
    SNKZJIOFVMKAOJ-UHFFFAOYSA-N    		 C(CN)CS(=O)(=O)O; O=S(=O)(O)CCCN; NCCC[S
    ](O)(=O)=O    		 3-aminopropane-1-sulfonic acid
    17936 A21
    CHEMBL218006
    DB07310
    ZINC000014953779    		 4 C13 H12 F4 N2 O S InChI=1S/C13H12F4N2OS/c1-
    7(8-5-3-4-6-9(8)14)18-11-
    19-10(20)12(2,21-11)13(15
    ,16)17/h3-7H,1-2H3,(H,18,
    19,20)/t7-,12-/m0/s1;
    KNHNFKZUNFPPQE-MADCSZMMSA-N    		 C[CH](NC1=NC(=O)[C](C)(S1)C(F)(F)F)c2ccc
    cc2F; O=C1N=C(SC1(C)C(F)(F)F)NC(c2ccccc2
    F)C; C[C@H](NC1=NC(=O)[C@](C)(S1)C(F)(F)
    F)c2ccccc2F; CC(c1ccccc1F)NC2=NC(=O)C(S2
    )(C)C(F)(F)F; C[C@@H](c1ccccc1F)NC2=NC(=
    O)[C@@](S2)(C)C(F)(F)F    		 (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one
    17937 A22
    ZINC000098208624    		 1 C20 H27 N10 O16 P3 InChI=1S/C20H27N10O16P3/c
    21-15-9-17(25-3-23-15)29(
    5-27-9)19-13(33)11(31)7(4
    3-19)1-41-48(37,38)46-49(
    39,40)42-2-8-12(32)14(45-
    47(34,35)36)20(44-8)30-6-
    28-10-16(22)24-4-26-18(10
    )30/h3-8,11-14,19-20,31-3
    3H,1-2H2,(H,37,38)(H,39,4
    0)(H2,21,23,25)(H2,22,24,
    26)(H2,34,35,36)/t7-,8-,1
    1-,12-,13-,14-,19-,20-/m1
    /s1;
    JRSFRHPGKHPNEL-XPWFQUROSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]
    4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)OP
    (=O)(O)O)O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(
    C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n
    5cnc6c5ncnc6N)OP(=O)(O)O)O)O)O)N; Nc1ncn
    c2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)
    (=O)OC[CH]4O[CH]([CH](O[P](O)(O)=O)[CH]4
    O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O; O=P(O)
    (OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(
    O)OCC6OC(n5cnc4c(ncnc45)N)C(OP(=O)(O)O)C
    6O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@
    ](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H
    ](O[P](O)(O)=O)[C@@H]4O)n5cnc6c(N)ncnc56
    )[C@@H](O)[C@H]3O    		 [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE;
    2'-PHOSPHATE BIS(ADENOSINE)-5'-DIPHOSPHATE
    17938 A23
    CHEMBL1230695
    ZINC000013776853    		 1 C10 H13 N5 O9 P2 InChI=1S/C10H13N5O9P2/c11
    -8-5-9(13-2-12-8)15(3-14-
    5)10-7-6(23-26(19,20)24-7
    )4(22-10)1-21-25(16,17)18
    /h2-4,6-7,10H,1H2,(H,19,2
    0)(H2,11,12,13)(H2,16,17,
    18)/t4-,6-,7-,10-/m1/s1;
    HJMBCNJTGVMDOA-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@
    H](O3)COP(=O)(O)O)O[P@@](=O)(O4)O)N; Nc1
    ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[C
    H]4O[P](O)(=O)O[CH]34; c1nc(c2c(n1)n(cn2
    )C3C4C(C(O3)COP(=O)(O)O)OP(=O)(O4)O)N; N
    c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)
    =O)[C@H]4O[P@@](O)(=O)O[C@@H]34; O=P1(OC
    2C(OC(C2O1)COP(=O)(O)O)n3c4ncnc(N)c4nc3)
    O    		 ADENOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE
    17939 A24
    ZINC000015623492    		 6 C19 H27 N3 O10 InChI=1S/C19H27N3O10/c23-
    10-14-15(24)16(25)17(26)1
    9(32-14)31-13-8-11(7-12(9
    -13)22(28)29)18(27)20-1-2
    -21-3-5-30-6-4-21/h7-9,14
    -17,19,23-26H,1-6,10H2,(H
    ,20,27)/t14-,15+,16+,17-,
    19+/m1/s1;
    WUPHPSHNWMGIKP-RDHIYWLCSA-N    		 c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)
    O)O)O)C(=O)NCCN3CCOCC3; [O-][N+](=O)c3cc
    (OC1OC(C(O)C(O)C1O)CO)cc(C(=O)NCCN2CCOCC
    2)c3; c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@
    @H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)N
    CCN3CCOCC3; OC[C@H]1O[C@H](Oc2cc(cc(c2)[
    N+]([O-])=O)C(=O)NCCN3CCOCC3)[C@H](O)[C@
    @H](O)[C@H]1O; OC[CH]1O[CH](Oc2cc(cc(c2)
    [N+]([O-])=O)C(=O)NCCN3CCOCC3)[CH](O)[CH
    ](O)[CH]1O    		 (3-NITRO-5-(2-MORPHOLIN-4-YL-ETHYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE;
    BMSC-0011
    17940 A25
    CHEMBL223512
    DB07311
    ZINC000014958160    		 1 C16 H17 Cl N4 O3 InChI=1S/C16H17ClN4O3/c17
    -11-4-5-13-12(8-11)19-16(
    22)21-14-9-18-10-15(20-14
    )24-7-3-1-2-6-23-13/h4-5,
    8-10H,1-3,6-7H2,(H2,19,20
    ,21,22);
    JRSWWYITYIOHOP-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)NC(=O)Nc3cncc(n3)OCCCCCO2;
    Clc1ccc2OCCCCCOc3cncc(NC(=O)Nc2c1)n3; Cl
    c3cc2c(OCCCCCOc1nc(cnc1)NC(=O)N2)cc3    		 18-CHLORO-11,12,13,14-TETRAHYDRO-1H,10H-8,4-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECIN-2-ONE;
    7-CHLORO-11,17-DIOXA-2,4,20,22-TETRAAZA-TRICYCLO[16.3.1.0*5,10*]DOCOSA-1(22),5(10),6,8,18,20-HEXAEN-3-ONE
    17941 A26
    CHEMBL973
    DB08880
    ZINC000013512456    		 2 C12 H9 F3 N2 O2 InChI=1S/C12H9F3N2O2/c1-7
    (18)10(6-16)11(19)17-9-4-
    2-8(3-5-9)12(13,14)15/h2-
    5,18H,1H3,(H,17,19)/b10-7
    -;
    UTNUDOFZCWSZMS-YFHOEESVSA-N    		 C/C(=C(\C#N)/C(=O)Nc1ccc(cc1)C(F)(F)F)/O
    ; CC(O)=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F;
    CC(/O)=C(C#N)/C(=O)Nc1ccc(cc1)C(F)(F)F;
    O=C(Nc1ccc(cc1)C(F)(F)F)C(/C#N)=C(\O)C;
    CC(=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F)O    		 (2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;
    ANTIPROLIFERATIVE AGENT A771726
    17942 A27
    CHEMBL1093745
    ZINC000044460264    		 1 C23 H21 N3 O2 InChI=1S/C23H21N3O2/c1-2-
    6-22(28)24-23-20-13-18(15
    -7-4-3-5-8-15)19(14-21(20
    )25-26-23)16-9-11-17(27)1
    2-10-16/h3-5,7-14,27H,2,6
    H2,1H3,(H2,24,25,26,28);
    KYYOHACAJWYNOT-UHFFFAOYSA-N    		 CCCC(=O)Nc1c2cc(c(cc2[nH]n1)c3ccc(cc3)O)
    c4ccccc4; CCCC(=O)Nc1n[nH]c2cc(c3ccc(O)c
    c3)c(cc12)c4ccccc4    		 N-[6-(4-hydroxyphenyl)-5-phenyl-1H-indazol-3-yl]butanamide
    17943 A28
    CHEMBL1091788
    ZINC000044460265    		 1 C17 H15 F2 N3 O InChI=1S/C17H15F2N3O/c1-2
    -6-13(23)20-17-12-9-11(10
    -7-4-3-5-8-10)14(18)15(19
    )16(12)21-22-17/h3-5,7-9H
    ,2,6H2,1H3,(H2,20,21,22,2
    3);
    TZFLUWBMBJLZQO-UHFFFAOYSA-N    		 CCCC(=O)Nc1c2cc(c(c(c2[nH]n1)F)F)c3ccccc
    3; CCCC(=O)Nc1n[nH]c2c(F)c(F)c(cc12)c3cc
    ccc3    		 N-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)butanamide
    17944 A29
    CHEMBL1230698    		 1 C8 H6 O4 InChI=1S/C8H6O4/c9-6-3-1-
    2-5(4-6)7(10)8(11)12/h1-4
    ,9H,(H,11,12);
    NBDYDHVCTKPDRI-UHFFFAOYSA-N    		 O=C(c1cc(O)ccc1)C(=O)O; c1cc(cc(c1)O)C(=
    O)C(=O)O; OC(=O)C(=O)c1cccc(O)c1    		 2-(3-HYDROXYPHENYL)-2-OXO-ETHANOIC ACID
    17945 A2B
    ZINC000584905495    		 2 C5 H10 B O7 InChI=1S/C5H10BO7/c7-2-5-
    4(3(8)1-11-5)12-6(9,10)13
    -5/h3-4,7-10H,1-2H2/q-1/t
    3-,4+,5+/m0/s1;
    HLBKGCVZIOGTKY-VPENINKCSA-N    		 OC[C]12OC[CH](O)[CH]1O[B-](O)(O)O2; OCC2
    1C(O[B-](O1)(O)O)C(O)CO2; OC[C@]12OC[C@H
    ](O)[C@H]1O[B-](O)(O)O2; [B-]1(O[C@@H]2[
    C@H](CO[C@@]2(O1)CO)O)(O)O; [B-]1(OC2C(C
    OC2(O1)CO)O)(O)O    		 L-xylulofuranose-1,2-borate
    17946 A2C 2 C18 H20 N6 O2 InChI=1S/C18H20N6O2/c19-1
    7(20)11-1-3-15(25)13(7-11
    )9-23-5-6-24-10-14-8-12(1
    8(21)22)2-4-16(14)26/h1-4
    ,7-10,25-26H,5-6H2,(H3,19
    ,20)(H3,21,22);
    YUJGWDWOHQDFJV-UHFFFAOYSA-N    		 NC(=N)c1ccc(O)c(C=NCCN=Cc2cc(ccc2O)C(N)=
    N)c1; c1cc(c(cc1C(=N)N)C=NCCN=Cc2cc(ccc2
    O)C(=N)N)O; [H]/N=C(\N)/c1cc(c(cc1)O)C=N
    CCN=Cc2c(ccc(c2)/C(=N\[H])/N)O    		 3,3'-[ethane-1,2-diylbis(nitrilomethylylidene)]bis(4-hydroxybenzenecarboximidamide)
    17947 A2D
    ZINC000024852723    		 1 C20 H26 N10 O13 P2 InChI=1S/C20H26N10O13P2/c
    21-15-9-17(25-3-23-15)29(
    5-27-9)19-13(33)11(31)7(4
    1-19)1-39-44(35,36)43-45(
    37,38)40-2-8-12(32)14(34)
    20(42-8)30-6-28-10-16(22)
    24-4-26-18(10)30/h3-8,11-
    14,19-20,31-34H,1-2H2,(H,
    35,36)(H,37,38)(H2,21,23,
    25)(H2,22,24,26)/t7-,8-,1
    1-,12-,13-,14-,19-,20-/m1
    /s1;
    AKDJDUXNKGWGAZ-XPWFQUROSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(
    =O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C
    @@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
    ; O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O
    )OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6
    O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]
    ([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)OC[
    C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc
    6N)O)O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(
    O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc
    6c5ncnc6N)O)O)O)O)N; Nc1ncnc2n(cnc12)[CH
    ]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[
    CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](
    O)[CH]3O    		 BIS{[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL} DIHYDROGEN DIPHOSPHATE;
    BIS(ADENOSINE)-5'-DIPHOSPHATE
    17948 A2E
    DB04615
    ZINC000012504438    		 2 C32 H44 N4 O InChI=1S/C32H44N4O/c37-31
    -21-20-24-27(18-13-19-28(
    24)36-31)33-22-11-5-3-1-2
    -4-6-12-23-34-32-25-14-7-
    9-16-29(25)35-30-17-10-8-
    15-26(30)32/h7,9,14,16,20
    -21,27,33H,1-6,8,10-13,15
    ,17-19,22-23H2,(H,34,35)(
    H,36,37)/t27-/m0/s1;
    ROTFGKJJMRTWBD-MHZLTWQESA-N    		 c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCCCCN[C
    @H]4CCCC5=C4C=CC(=O)N5; c1ccc2c(c1)c(c3c
    (n2)CCCC3)NCCCCCCCCCCNC4CCCC5=C4C=CC(=O)
    N5; O=C1NC2=C(C=C1)[CH](CCC2)NCCCCCCCCCC
    Nc3c4CCCCc4nc5ccccc35; O=C1C=CC2=C(N1)CC
    CC2NCCCCCCCCCCNc3c5ccccc5nc4c3CCCC4; O=C
    1NC2=C(C=C1)[C@H](CCC2)NCCCCCCCCCCNc3c4C
    CCCc4nc5ccccc35    		 (5S)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL]AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE;
    (S)-N-9 -(1 ,2 ,3 ,4 -TETRAHYDROACRIDINYL)-N'-5 -[5 ,6 ,7 ,8 -TETRAHYDRO-2'(1'H)-QUINOLINONYL]-1,10-DIAMINODECANE;
    (S)-TACRINE(10)-HUPYRIDONE
    17949 A2F
    CHEMBL580404
    ZINC000001641355    		 3 C5 H4 F N5 InChI=1S/C5H4FN5/c6-5-10-
    3(7)2-4(11-5)9-1-8-2/h1H,
    (H3,7,8,9,10,11);
    WKMPTBDYDNUJLF-UHFFFAOYSA-N    		 Nc1nc(F)nc2nc[nH]c12; Fc1nc(c2c(n1)ncn2)
    N; c1[nH]c2c(nc(nc2n1)F)N    		 2-fluoroadenine;
    2-fluoro-7H-purin-6-amine
    17950 A2G
    CHEMBL1230702
    DB03567
    ZINC000002562219    		 0 C8 H15 N O6 InChI=1S/C8H15NO6/c1-3(11
    )9-5-7(13)6(12)4(2-10)15-
    8(5)14/h4-8,10,12-14H,2H2
    ,1H3,(H,9,11)/t4-,5-,6+,7
    -,8+/m1/s1;
    OVRNDRQMDRJTHS-CBQIKETKSA-N    		 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1
    O)CO)O)O; CC(=O)N[CH]1[CH](O)O[CH](CO)[C
    H](O)[CH]1O; CC(=O)N[C@H]1[C@@H](O)O[C@H
    ](CO)[C@H](O)[C@@H]1O; O=C(NC1C(O)C(O)C(
    OC1O)CO)C; CC(=O)NC1C(C(C(OC1O)CO)O)O    		 2-acetamido-2-deoxy-alpha-D-galactopyranose;
    N-acetyl-alpha-D-galactosamine;
    2-acetamido-2-deoxy-alpha-D-galactose;
    2-acetamido-2-deoxy-D-galactose;
    2-acetamido-2-deoxy-galactose;
    N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE
    17951 A2H 4 C20 H22 B Cl N6 O9 P InChI=1S/C20H24BClN6O9P/c
    1-2-32-10-4-3-9(22)13-11(
    5-23)35-21(14(10)13)36-16
    -12(6-33-38(29,30)31)34-2
    0(17(16)37-21)28-8-27-15-
    18(24)25-7-26-19(15)28/h3
    -4,7-8,11-12,16-17,20H,2,
    5-6,23H2,1H3,(H2,24,25,26
    )(H2,29,30,31)/q-1/p-2/t1
    1-,12-,16-,17-,20-,21+/m1
    /s1;
    QVHGEDIRODVXDV-RIMGRJFKSA-L    		 [B-]12(c3c(ccc(c3C(O1)CN)Cl)OCC)OC4C(OC(
    C4O2)n5cnc6c5ncnc6N)COP(=O)([O-])[O-]; C
    COc1ccc(Cl)c2[C@@H](CN)O[B-]3(O[C@@H]4[C
    @@H](CO[P]([O-])([O-])=O)O[C@H]([C@@H]4O
    3)n5cnc6c(N)ncnc56)c12; CCOc1ccc(Cl)c2[C
    H](CN)O[B-]3(O[CH]4[CH](CO[P]([O-])([O-]
    )=O)O[CH]([CH]4O3)n5cnc6c(N)ncnc56)c12;
    [B-]12(c3c(ccc(c3[C@H](O1)CN)Cl)OCC)O[C@
    @H]4[C@H](O[C@H]([C@@H]4O2)n5cnc6c5ncnc6
    N)COP(=O)([O-])[O-]    		 4-Chloro-3-aminomethyl-7-[ethoxy]-3H-benzo[C][1,2]oxaborol-1-ol modified adenosine
    17952 A2I
    CHEMBL4079934    		 1 C21 H21 N3 O2 S InChI=1S/C21H21N3O2S/c1-1
    5-11-16(2)23-21(22-15)27-
    14-20(25)24-18-8-6-7-17(1
    2-18)13-26-19-9-4-3-5-10-
    19/h3-12H,13-14H2,1-2H3,(
    H,24,25);
    UTHZHWWWTOWRMG-UHFFFAOYSA-N    		 Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)COc3ccccc3
    )C; Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccccc3
    )c2)n1    		 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(phenoxymethyl)phenyl]ethanamide
    17953 A2J
    CHEMBL1463512
    ZINC000008873813    		 1 C9 H5 F3 N2 O InChI=1S/C9H5F3N2O/c10-9(
    11,12)7-8(15)14-6-4-2-1-3
    -5(6)13-7/h1-4H,(H,14,15);
    NOGLKXWLUDJZDQ-UHFFFAOYSA-N    		 c21c(cccc1)NC(=O)C(=N2)C(F)(F)F; c1ccc2c
    (c1)NC(=O)C(=N2)C(F)(F)F; FC(F)(F)C1=Nc2
    ccccc2NC1=O    		 3-(trifluoromethyl)quinoxalin-2(1H)-one
    17954 A2K
    CHEMBL409661
    ZINC000029060727    		 1 C35 H37 N O2 InChI=1S/C35H37NO2/c1-3-2
    1-18-31-29-14-12-25-17-27
    (37)13-15-28(25)32(29)30(
    19-35(31,2)33(21)34(38)24
    -10-11-24)23-8-6-22(7-9-2
    3)26-5-4-16-36-20-26/h3-9
    ,16-17,20-21,24,29-31,33H
    ,1,10-15,18-19H2,2H3/t21-
    ,29+,30-,31+,33-,35+/m1/s
    1;
    AUWGCRAJBXNPNU-WWVPXYRRSA-N    		 CC12CC(C3=C4CCC(=O)C=C4CCC3C1CC(C2C(=O)C
    5CC5)C=C)c6ccc(cc6)c7cccnc7; C[C]12C[CH]
    (c3ccc(cc3)c4cccnc4)C5=C6CCC(=O)C=C6CC[C
    H]5[CH]1C[CH](C=C)[CH]2C(=O)C7CC7; C[C@]
    12C[C@H](c3ccc(cc3)c4cccnc4)C5=C6CCC(=O)
    C=C6CC[C@H]5[C@@H]1C[C@@H](C=C)[C@@H]2C(
    =O)C7CC7; O=C(C1CC1)C6C(\C=C)CC7C3C(=C2C
    (=CC(=O)CC2)CC3)C(c5ccc(c4cccnc4)cc5)CC6
    7C; C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@
    H]3[C@@H]1C[C@H]([C@@H]2C(=O)C5CC5)C=C)c
    6ccc(cc6)c7cccnc7    		 (8S,11R,13S,14S,16S,17S)-17-cyclopropylcarbonyl-16-ethenyl-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
    17955 A2L
    ZINC000058638478    		 0 C13 H20 N5 O8 P InChI=1S/C13H20N5O8P/c1-2
    3-2-3-24-10-7(4-25-27(20,
    21)22)26-13(9(10)19)18-6-
    17-8-11(14)15-5-16-12(8)1
    8/h5-7,9-10,13,19H,2-4H2,
    1H3,(H2,14,15,16)(H2,20,2
    1,22)/t7-,9-,10-,13-/m1/s
    1;
    LISGIEGLNMXMPT-QYVSTXNMSA-N    		 O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
    CCOC; COCCO[CH]1[CH](O)[CH](O[CH]1CO[P](
    O)(O)=O)n2cnc3c(N)ncnc23; COCCO[C@@H]1[C
    @H](O[C@H]([C@@H]1O)n2cnc3c2ncnc3N)COP(=
    O)(O)O; COCCO[C@H]1[C@@H](O)[C@@H](O[C@@
    H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23; COCCO
    C1C(OC(C1O)n2cnc3c2ncnc3N)COP(=O)(O)O    		 3'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE
    17956 A2M
    CHEMBL1229561    		 2 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c1-2
    1-8-7(17)5(2-22-24(18,19)
    20)23-11(8)16-4-15-6-9(12
    )13-3-14-10(6)16/h3-5,7-8
    ,11,17H,2H2,1H3,(H2,12,13
    ,14)(H2,18,19,20)/t5-,7-,
    8-,11-/m1/s1;
    TVGFEBXIZUYVFR-IOSLPCCCSA-N    		 CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n
    2cnc3c(N)ncnc23; O=P(O)(O)OCC3OC(n2cnc1c
    (ncnc12)N)C(OC)C3O; CO[C@@H]1[C@H](O)[C@
    @H](CO[P](O)(O)=O)O[C@H]1n2cnc3c(N)ncnc2
    3; COC1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)O
    )O; CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c
    2ncnc3N)COP(=O)(O)O)O    		 2'-O-methyladenosine 5'-(dihydrogen phosphate)
    17957 A2N
    ZINC000064746557    		 6 C17 H26 N6 O14 P2 InChI=1S/C17H26N6O14P2/c1
    -6(24)22-9-11(25)7(36-17(
    9)28)2-33-38(29,30)37-39(
    31,32)34-3-8-12(26)13(27)
    16(35-8)23-5-21-10-14(18)
    19-4-20-15(10)23/h4-5,7-9
    ,11-13,16-17,25-28H,2-3H2
    ,1H3,(H,22,24)(H,29,30)(H
    ,31,32)(H2,18,19,20)/t7-,
    8-,9-,11-,12-,13-,16-,17-
    /m1/s1;
    YKUBGMLROVEQHG-YUGVQSHHSA-N    		 CC(=O)NC1C(C(OC1O)COP(=O)(O)OP(=O)(O)OCC
    2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O; CC(=O)N[
    C@@H]1[C@@H]([C@H](O[C@H]1O)CO[P@](=O)(O
    )O[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H]
    (O2)n3cnc4c3ncnc4N)O)O)O; CC(=O)N[C@H]1[
    C@H](O)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[
    C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)n
    cnc34)[C@H]1O; O=C(NC1C(O)C(OC1O)COP(=O)
    (O)OP(=O)(OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4
    O)O)C; CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)
    (=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2
    O)n3cnc4c(N)ncnc34)[CH]1O    		 [(2R,3S,4R,5R)-4-(acetylamino)-3,5-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate;
    2'-N-Acetyl ADP ribose
    17958 A2O
    ZINC000008840605    		 1 C19 H22 N2 O3 S InChI=1S/C19H22N2O3S/c1-2
    -12-21-18-10-9-17(13-16(1
    8)8-11-19(21)22)20-25(23,
    24)14-15-6-4-3-5-7-15/h3-
    7,9-10,13,20H,2,8,11-12,1
    4H2,1H3;
    WJJPXAGBDPXKEP-UHFFFAOYSA-N    		 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccccc3)c
    cc12; CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3
    ccccc3; O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2CCC
    )Cc3ccccc3    		 N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-phenylmethanesulfonamide
    17959 A2P
    CHEMBL1161861
    DB02098
    ZINC000004096223    		 60 C10 H15 N5 O10 P2 InChI=1S/C10H15N5O10P2/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-7(25-27(20,21)22)6(
    16)4(24-10)1-23-26(17,18)
    19/h2-4,6-7,10,16H,1H2,(H
    2,11,12,13)(H2,17,18,19)(
    H2,20,21,22)/t4-,6-,7-,10
    -/m1/s1;
    AEOBEOJCBAYXBA-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O
    )=O)[C@@H](O)[C@H]3O[P](O)(O)=O; c1nc(c2
    c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)OP(=
    O)(O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[
    P](O)(O)=O)[CH](O)[CH]3O[P](O)(O)=O; O=P
    (O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O
    )O)C3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@@H]([C@H](O3)COP(=O)(O)O)O)OP(=O)(O)O)
    N    		 ADENOSINE-2'-5'-DIPHOSPHATE
    17960 A2Q
    CHEMBL1439332
    ZINC000100004096    		 16 C6 H8 O InChI=1S/C6H8O/c7-6-4-2-1
    -3-5-6/h2,4H,1,3,5H2;
    FWFSEYBSWVRWGL-UHFFFAOYSA-N    		 C1CC=CC(=O)C1; O=C1CCCC=C1; O=C1C=CCCC1 cyclohex-2-en-1-one;
    cyclohex-2-enone
    17961 A2R
    ZINC000044460250    		 19 C15 H24 N5 O17 P3 InChI=1S/C15H24N5O17P3/c1
    6-12-7-13(18-3-17-12)20(4
    -19-7)14-11(36-38(25,26)2
    7)9(22)6(34-14)2-33-40(30
    ,31)37-39(28,29)32-1-5-8(
    21)10(23)15(24)35-5/h3-6,
    8-11,14-15,21-24H,1-2H2,(
    H,28,29)(H,30,31)(H2,16,1
    7,18)(H2,25,26,27)/t5-,6-
    ,8-,9-,10-,11-,14-,15-/m1
    /s1;
    ICNHOLCERMYLRZ-KEOHHSTQSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[
    CH](O)[CH]3O[P](O)(O)=O; c1nc(c2c(n1)n(c
    n2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=
    O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([
    C@@H](O4)O)O)O)O)OP(=O)(O)O)N; O=P(O)(O)
    OC3C(O)C(OC3n1c2ncnc(N)c2nc1)COP(=O)(O)O
    P(=O)(O)OCC4OC(O)C(O)C4O; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(
    C(C(O4)O)O)O)O)OP(=O)(O)O)N; Nc1ncnc2n(c
    nc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O
    )(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)
    [C@@H](O)[C@H]3O[P](O)(O)=O    		 [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
    17962 A2T
    CHEMBL1230705
    ZINC000038528081    		 2 C35 H48 N4 O InChI=1S/C35H48N4O/c1-5-6
    -7-8-29-9-13-31(14-10-29)
    35(40)39(34-20-25-38(26-2
    1-34)24-19-28(2)3)27-30-1
    1-15-32(16-12-30)37(4)33-
    17-22-36-23-18-33/h9-18,2
    2-23,28,34H,5-8,19-21,24-
    27H2,1-4H3;
    WRFRQUOWNCJODU-UHFFFAOYSA-N    		 CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)N(C)c3c
    cncc3)C4CCN(CCC(C)C)CC4; CCCCCc1ccc(cc1)
    C(=O)N(Cc2ccc(cc2)N(C)c3ccncc3)C4CCN(CC4
    )CCC(C)C; O=C(c1ccc(cc1)CCCCC)N(C2CCN(CC
    C(C)C)CC2)Cc4ccc(N(c3ccncc3)C)cc4    		 N-[1-(3-METHYLBUTYL)PIPERIDIN-4-YL]-N-{4-[METHYL(PYRIDIN-4-YL)AMINO]BENZYL}-4-PENTYLBENZAMIDE
    17963 A2U 2 C23 H40 N7 O16 P3 S InChI=1S/C23H40N7O16P3S/c
    1-4-50-8-7-25-14(31)5-6-2
    6-21(34)18(33)23(2,3)10-4
    3-49(40,41)46-48(38,39)42
    -9-13-17(45-47(35,36)37)1
    6(32)22(44-13)30-12-29-15
    -19(24)27-11-28-20(15)30/
    h11-13,16-18,22,32-33H,4-
    10H2,1-3H3,(H,25,31)(H,26
    ,34)(H,38,39)(H,40,41)(H2
    ,24,27,28)(H2,35,36,37)/t
    13-,16-,17-,18+,22+/m1/s1;
    YGTAAWZKDDQUQN-RJFKWGFDSA-N    		 CCSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)
    (O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](O
    1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CCSCCNC
    (=O)CCNC(=O)[C@H](O)C(C)(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; CCSCCNC(
    =O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P
    ](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)
    (O)=O)n2cnc3c(N)ncnc23; CCSCCNC(=O)CCNC(
    =O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C
    (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O    		 S-Ethyl-CoA
    17964 A2V 1 C20 H22 F2 N2 O3 S InChI=1S/C20H22F2N2O3S/c1
    -3-8-24-19-6-5-16(11-15(1
    9)4-7-20(24)25)23-28(26,2
    7)12-14-9-17(21)13(2)18(2
    2)10-14/h5-6,9-11,23H,3-4
    ,7-8,12H2,1-2H3;
    XZSGULACVTVKML-UHFFFAOYSA-N    		 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3cc(F)c(C
    )c(F)c3)ccc12; CCCN1c2ccc(cc2CCC1=O)NS(=
    O)(=O)Cc3cc(c(c(c3)F)C)F; c1(cc(F)c(C)c(
    c1)F)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O    		 1-(3,5-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide;
    AMF2beta
    17965 A2W
    CHEMBL4087790    		 1 C19 H15 F N4 InChI=1S/C19H15FN4/c20-17
    -8-6-15(7-9-17)19-16(12-2
    3-11-10-21-14-23)13-24(22
    -19)18-4-2-1-3-5-18/h1-11
    ,13-14H,12H2;
    KWPMFVYWNXVKNC-UHFFFAOYSA-N    		 c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)F)Cn4ccnc4
    ; Fc1ccc(cc1)c2nn(cc2Cn3ccnc3)c4ccccc4    		 3-(4-fluorophenyl)-4-(imidazol-1-ylmethyl)-1-phenyl-pyrazole
    17966 A2X
    CHEMBL4476189    		 1 C20 H19 N3 O S2 InChI=1S/C20H19N3OS2/c1-1
    4-12-15(2)22-20(21-14)25-
    13-19(24)23-16-8-10-18(11
    -9-16)26-17-6-4-3-5-7-17/
    h3-12H,13H2,1-2H3,(H,23,2
    4);
    KOUOSAPHOUALKH-UHFFFAOYSA-N    		 Cc1cc(C)nc(SCC(=O)Nc2ccc(Sc3ccccc3)cc2)n
    1; Cc1cc(nc(n1)SCC(=O)Nc2ccc(cc2)Sc3cccc
    c3)C    		 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenylsulfanylphenyl)ethanamide
    17967 A2Y 1 C18 H23 N2 O S InChI=1S/C18H22N2OS/c1-2-
    17(22-3-1)16-7-15(20-21-1
    6)11-19-18-8-12-4-13(9-18
    )6-14(5-12)10-18/h1-3,7,1
    2-14,19H,4-6,8-11H2/p+1/t
    12-,13+,14-,18-;
    PBZWFIHUWUZQDJ-WXZYKRPKSA-O    		 c1cc(sc1)c2cc(no2)C[NH2+]C34CC5CC(C3)CC(
    C5)C4; n2oc(c1sccc1)cc2C[NH2+]C45CC3CC(C
    C(C3)C4)C5; C([NH2+]C12CC3CC(CC(C3)C1)C2
    )c4cc(on4)c5sccc5    		 (3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-aminium
    17968 A2Z
    CHEMBL492763
    ZINC000045506538    		 4 C12 H11 N O3 InChI=1S/C12H11NO3/c1-7-5
    -10(14)13(2)11-8(7)3-4-9-
    12(11)16-6-15-9/h3-5H,6H2
    ,1-2H3;
    FEMZVADPTYXZIF-UHFFFAOYSA-N    		 CN1C(=O)C=C(C)c2ccc3OCOc3c12; CC1=CC(=O)
    N(c2c1ccc3c2OCO3)C; O=C1C=C(c3c(N1C)c2OC
    Oc2cc3)C    		 6,9-dimethyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
    17969 A30
    ZINC000001676579    		 0 C11 H15 N O3 InChI=1S/C11H15NO3/c1-2-1
    5-9-5-3-8(4-6-9)7-10(12)1
    1(13)14/h3-6,10H,2,7,12H2
    ,1H3,(H,13,14)/t10-/m0/s1;
    RMYPEYHEPIZYDJ-JTQLQIEISA-N    		 CCOc1ccc(cc1)C[C@@H](C(=O)O)N; CCOc1ccc(
    C[CH](N)C(O)=O)cc1; CCOc1ccc(C[C@H](N)C(
    O)=O)cc1; CCOc1ccc(cc1)CC(C(=O)O)N; CCOc
    1ccc(cc1)CC(N)C(=O)O    		 O-ethyl-L-tyrosine
    17970 A31 1 C44 H76 N6 O8 S InChI=1S/C44H76N6O8S/c51-
    38(13-6-5-12-37-41-36(32-
    59-37)49-43(55)50-41)46-1
    8-10-20-56-22-24-58-25-23
    -57-21-11-19-47-40(53)15-
    9-14-39(52)45-16-7-3-1-2-
    4-8-17-48-42(54)44-29-33-
    26-34(30-44)28-35(27-33)3
    1-44/h33-37,41H,1-32H2,(H
    ,45,52)(H,46,51)(H,47,53)
    (H,48,54)(H2,49,50,55)/t3
    3-,34+,35-,36-,37-,41-,44
    -/m0/s1;
    HRVLISBOPSEFOL-ROOKXUDOSA-N    		 O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCOC
    COCCOCCCNC(=O)CCCC(=O)NCCCCCCCCNC(=O)[C]
    34C[CH]5[CH2]C([CH2][CH](C5)C3)C4; O=C1N
    C2C(SCC2N1)CCCCC(=O)NCCCOCCOCCOCCCNC(=O)
    CCCC(=O)NCCCCCCCCNC(=O)C35CC4CC(C3)CC(C4
    )C5; C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)N
    CCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCCCCCCNC(=
    O)C34CC5CC(C3)CC(C5)C4)NC(=O)N2; O=C(CCC
    C[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCOCCO
    CCOCCCNC(=O)CCCC(=O)NCCCCCCCCNC(=O)[C]34
    C[CH]5[CH2]C([CH2][CH](C5)C3)C4; C1C2CC3
    CC1CC(C2)(C3)C(=O)NCCCCCCCCNC(=O)CCCC(=O
    )NCCCOCCOCCOCCCNC(=O)CCCCC4C5C(CS4)NC(=O
    )N5    		 N-{15-oxo-19-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-4,7,10-trioxa-14-azanonadec-1-yl}-N'-(8-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbonyl]amino}octyl)pentanediamide
    17971 A32
    ZINC000033821174    		 23 C20 H29 N3 O10 InChI=1S/C20H29N3O10/c24-
    11-15-16(25)17(26)18(27)2
    0(33-15)32-14-9-12(8-13(1
    0-14)23(29)30)19(28)21-2-
    1-3-22-4-6-31-7-5-22/h8-1
    0,15-18,20,24-27H,1-7,11H
    2,(H,21,28)/t15-,16+,17+,
    18-,20+/m1/s1;
    CBPMHEKCQNCVNT-QTVCLEQKSA-N    		 c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@@H]([C
    @H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCCCN3C
    COCC3; OC[C@H]1O[C@H](Oc2cc(cc(c2)[N+]([
    O-])=O)C(=O)NCCCN3CCOCC3)[C@H](O)[C@@H](
    O)[C@H]1O; c1c(cc(cc1[N+](=O)[O-])OC2C(C
    (C(C(O2)CO)O)O)O)C(=O)NCCCN3CCOCC3; OC[C
    H]1O[CH](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)N
    CCCN3CCOCC3)[CH](O)[CH](O)[CH]1O; [O-][N
    +](=O)c3cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)
    NCCCN2CCOCC2)c3    		 (3-NITRO-5-(3-MORPHOLIN-4-YL-PROPYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE;
    BMSC-0010
    17972 A33
    CHEMBL1187596    		 2 C6 H9 N O6 InChI=1S/C6H9NO6/c7-6(5(1
    2)13,1-3(8)9)2-4(10)11/h1
    -2,7H2,(H,8,9)(H,10,11)(H
    ,12,13);
    ZJBWCVAEGNLETQ-UHFFFAOYSA-N    		 C(C(=O)O)C(CC(=O)O)(C(=O)O)N; NC(CC(O)=O
    )(CC(O)=O)C(O)=O; O=C(O)CC(N)(C(=O)O)CC(
    =O)O    		 2-(carboxymethyl)-D-aspartic acid
    17973 A34 0 C11 H16 N5 O6 P InChI=1/C11H16N5O6P/c1-12
    -10-9-11(14-4-13-10)16(5-
    15-9)8-2-6(17)7(22-8)3-21
    -23(18,19)20/h4-8,17H,2-3
    H2,1H3,(H,12,13,14)(H2,18
    ,19,20)/t6-,7+,8+/m0/s1/f
    /h12,18-19H;
    MGKYNCZAQIZDCV-KRXJAMNADT    		 CNc1c2c(ncn1)n(cn2)C3CC(C(O3)COP(=O)(O)O
    )O; CNc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](C
    O[P](O)(O)=O)O3; CNc1c2c(ncn1)n(cn2)[C@H
    ]3C[C@@H]([C@H](O3)COP(=O)(O)O)O; CNc1nc
    nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O
    )(O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c(ncnc1
    2)NC)CC3O    		 N6-METHYL DEOXYADENOSINE 5'-MONOPHOSPHATE
    17974 A35 0 C11 H17 N6 O6 P InChI=1/C11H17N6O6P/c1-13
    -11-15-9(12)8-10(16-11)17
    (4-14-8)7-2-5(18)6(23-7)3
    -22-24(19,20)21/h4-7,18H,
    2-3H2,1H3,(H2,19,20,21)(H
    3,12,13,15,16)/t5-,6+,7+/
    m0/s1/f/h13,19-20H,12H2;
    CADXCCUKYVHUJO-PKKBXXIYDN    		 CNc1nc(N)c2ncn([C@H]3C[C@H](O)[C@@H](CO[
    P](O)(O)=O)O3)c2n1; CNc1nc(c2c(n1)n(cn2)
    [C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N;
    CNc1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)
    O)O)N; CNc1nc(N)c2ncn([CH]3C[CH](O)[CH](
    CO[P](O)(O)=O)O3)c2n1; O=P(O)(O)OCC3OC(n
    2cnc1c(nc(nc12)NC)N)CC3O    		 2-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE
    17975 A36
    CHEMBL3087807    		 2 C13 H21 F N2 O2 S InChI=1S/C13H21FN2O2S/c1-
    3-16(4-2)10-9-15-19(17,18
    )11-12-5-7-13(14)8-6-12/h
    5-8,15H,3-4,9-11H2,1-2H3;
    UKOZIEJMLUYTMK-UHFFFAOYSA-N    		 Fc1ccc(cc1)CS(=O)(=O)NCCN(CC)CC; CCN(CC)
    CCNS(=O)(=O)Cc1ccc(cc1)F; CCN(CC)CCN[S](
    =O)(=O)Cc1ccc(F)cc1    		 N-[2-(diethylamino)ethyl]-1-(4-fluorophenyl)methanesulfonamide
    17976 A37
    CHEMBL207095
    DB07312
    ZINC000036241914    		 4 C13 H7 Cl3 N2 O3 S InChI=1S/C13H7Cl3N2O3S/c1
    4-7-2-4-11-10(5-7)17-13(2
    1-11)18-22(19,20)12-6-8(1
    5)1-3-9(12)16/h1-6H,(H,17
    ,18);
    JCXZHFCBNFFHRC-UHFFFAOYSA-N    		 Clc1cc(c(Cl)cc1)S(=O)(=O)Nc2nc3cc(Cl)ccc
    3o2; c1cc2c(cc1Cl)nc(o2)NS(=O)(=O)c3cc(c
    cc3Cl)Cl; Clc1ccc2oc(N[S](=O)(=O)c3cc(Cl
    )ccc3Cl)nc2c1    		 2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESULFONAMIDE
    17977 A38
    ZINC000058631678    		 0 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    8-7-9(13-3-12-8)15(10(17)
    14-7)6-1-4(16)5(22-6)2-21
    -23(18,19)20/h3-6,16H,1-2
    H2,(H,14,17)(H2,11,12,13)
    (H2,18,19,20)/t4-,5+,6+/m
    0/s1;
    QFGWDFAYOAGQDH-KVQBGUIXSA-N    		 c1nc(c2c(n1)N(C(=O)N2)C3CC(C(O3)COP(=O)(
    O)O)O)N; c1nc(c2c(n1)N(C(=O)N2)[C@H]3C[C
    @@H]([C@H](O3)COP(=O)(O)O)O)N; O=C2Nc1c(
    ncnc1N2C3OC(C(O)C3)COP(=O)(O)O)N; Nc1ncn
    c2N([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C
    (=O)Nc12; Nc1ncnc2N([C@H]3C[C@H](O)[C@@H
    ](CO[P](O)(O)=O)O3)C(=O)Nc12    		 8-OXY DEOXYADENOSINE-5'-MONOPHOSPHATE
    17978 A39
    CHEMBL1229561    		 0 C11 H16 N5 O7 P InChI=1/C11H16N5O7P/c1-21
    -8-7(17)5(2-22-24(18,19)2
    0)23-11(8)16-4-15-6-9(12)
    13-3-14-10(6)16/h3-5,7-8,
    11,17H,2H2,1H3,(H2,12,13,
    14)(H2,18,19,20)/t5-,7-,8
    -,11-/m1/s1/f/h18-19H,12H
    2;
    TVGFEBXIZUYVFR-XNALEWAGDG    		 CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n
    2cnc3c(N)ncnc23; O=P(O)(O)OCC3OC(n2cnc1c
    (ncnc12)N)C(OC)C3O; CO[C@@H]1[C@H](O)[C@
    @H](CO[P](O)(O)=O)O[C@H]1n2cnc3c(N)ncnc2
    3; COC1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)O
    )O; CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c
    2ncnc3N)COP(=O)(O)O)O    		 2'-O-METHYL-ADENOSINE 5'-MONOPHOSPHATE
    17979 A3A
    ZINC000013538982    		 0 C10 H14 N5 O6 P InChI=1S/C10H14N5O6P/c11-
    9-8-10(13-3-12-9)15(4-14-
    8)7-1-5(16)6(21-7)2-20-22
    (17,18)19/h3-7,16H,1-2H2,
    (H2,11,12,13)(H2,17,18,19
    )/t5-,6+,7-/m0/s1;
    KHWCHTKSEGGWEX-XVMARJQXSA-N    		 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](
    O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O3)
    COP(=O)(O)O)O)N; c1nc(c2c(n1)n(cn2)[C@@H
    ]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N; Nc1n
    cnc2n(cnc12)[C@@H]3C[C@H](O)[C@@H](CO[P]
    (O)(O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c(ncn
    c12)N)CC3O    		 2'DEOXY-ALPHA-ANOMERIC-ADENOSINE-5'-PHOSPHATE
    17980 A3B
    DB01804
    ZINC000002516281    		 3 C4 H7 N O2 InChI=1S/C4H7NO2/c1-2-3(5
    )4(6)7/h2-3H,1,5H2,(H,6,7
    )/t3-/m1/s1;
    RQVLGLPAZTUBKX-GSVOUGTGSA-N    		 C=CC(C(=O)[O-])[NH3+]; [O-]C(=O)C(\C=C)[
    NH3+]; [NH3+][C@H](C=C)C([O-])=O; C=C[C@
    H](C(=O)[O-])[NH3+]; [NH3+][CH](C=C)C([O
    -])=O    		 D-VINYLGLYCINE;
    2-AMMONIOBUT-3-ENOATE;
    2-AMINO-3-BUTENOATE
    17981 A3C
    ZINC000058661288    		 3 C19 H37 N O7 P2 InChI=1S/C19H37NO7P2/c1-1
    5-7-8-17-18(2,3)10-6-11-1
    9(17,4)16(15)9-12-20(5)13
    -14-26-29(24,25)27-28(21,
    22)23/h16-17H,1,6-14H2,2-
    5H3,(H,24,25)(H2,21,22,23
    )/t16-,17-,19+/m0/s1;
    ZYKKZQANNLZNRN-JENIJYKNSA-N    		 CN(CCO[P](O)(=O)O[P](O)(O)=O)CC[C@H]1C(=
    C)CC[C@H]2C(C)(C)CCC[C@]12C; CN(CCO[P](O
    )(=O)O[P](O)(O)=O)CC[CH]1C(=C)CC[CH]2C(C
    )(C)CCC[C]12C; O=P(O)(O)OP(=O)(O)OCCN(C)
    CCC1C(=C)\CCC2C(CCCC12C)(C)C; CC1(CCCC2(
    C1CCC(=C)C2CCN(C)CCOP(=O)(O)OP(=O)(O)O)C
    )C; C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC[
    N@@](C)CCO[P@](=O)(O)OP(=O)(O)O)(C)C    		 2-(methyl{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}amino)ethyl trihydrogen diphosphate;
    13-aza-13,14-dihydrocopalyl diphosphate
    17982 A3D
    DB03363    		 15 C22 H28 N6 O14 P2 InChI=1S/C22H28N6O14P2/c1
    -10(29)11-3-2-4-27(5-11)2
    1-17(32)15(30)12(40-21)6-
    38-43(34,35)42-44(36,37)3
    9-7-13-16(31)18(33)22(41-
    13)28-9-26-14-19(23)24-8-
    25-20(14)28/h2-5,8-9,12-1
    3,15-18,21-22,30-33H,6-7H
    2,1H3,(H3-,23,24,25,34,35
    ,36,37)/t12-,13-,15-,16-,
    17-,18-,21-,22-/m1/s1;
    KPVQNXLUPNWQHM-RBEMOOQDSA-N    		 CC(=O)c1ccc[n+](c1)C2C(C(C(O2)COP(=O)([O
    -])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)
    O)O)O)O; CC(=O)c1ccc[n+](c1)[C@@H]2O[C@H
    ](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]3O[C@
    H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@
    @H](O)[C@H]2O; CC(=O)c1ccc[n+](c1)[C@H]2
    [C@@H]([C@@H]([C@H](O2)COP(=O)([O-])O[P@
    ](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n
    4cnc5c4ncnc5N)O)O)O)O; CC(=O)c1ccc[n+](c
    1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)O
    C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc
    45)[CH](O)[CH]2O    		 3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE
    17983 A3E
    CHEMBL3971067    		 1 C21 H26 N6 O InChI=1S/C21H26N6O/c1-15(
    2)27-14-20(24-25-27)19-11
    -18(12-23-21(19)22)17-5-3
    -16(4-6-17)13-26-7-9-28-1
    0-8-26/h3-6,11-12,14-15H,
    7-10,13H2,1-2H3,(H2,22,23
    );
    CFVWLNQPGCBNKV-UHFFFAOYSA-N    		 CC(C)n1cc(nn1)c2cc(cnc2N)c3ccc(cc3)CN4CC
    OCC4; CC(C)n1cc(nn1)c2cc(cnc2N)c3ccc(CN4
    CCOCC4)cc3    		 5-[4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yl-1,2,3-triazol-4-yl)pyridin-2-amine
    17984 A3F
    CHEMBL1230714
    ZINC000058638788    		 3 C20 H20 N2 O4 InChI=1S/C20H20N2O4/c1-24
    -17-9-13(10-18(25-2)19(17
    )26-3)16-8-14(11-22-20(16
    )21)12-5-4-6-15(23)7-12/h
    4-11,23H,1-3H3,(H2,21,22);
    CJLMANFTWLNAKC-UHFFFAOYSA-N    		 COc1cc(cc(c1OC)OC)c2cc(cnc2N)c3cccc(c3)O
    ; COc1cc(cc(OC)c1OC)c2cc(cnc2N)c3cccc(O)
    c3; Oc3cccc(c2cnc(N)c(c1cc(OC)c(OC)c(OC)
    c1)c2)c3    		 3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol
    17985 A3G
    ZINC000058631680    		 12 C12 H17 N7 O4 InChI=1S/C12H17N7O4/c13-1
    -6(21)18-7-5(2-20)23-12(9
    (7)22)19-4-17-8-10(14)15-
    3-16-11(8)19/h3-5,7,9,12,
    20,22H,1-2,13H2,(H,18,21)
    (H2,14,15,16)/t5-,7-,9-,1
    2-/m1/s1;
    XJJYXFHVLHMVGL-MUIQIWNUSA-N    		 NCC(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO
    )n2cnc3c(N)ncnc23; O=C(NC3C(OC(n2cnc1c(n
    cnc12)N)C3O)CO)CN; NCC(=O)N[CH]1[CH](O)[
    CH](O[CH]1CO)n2cnc3c(N)ncnc23; c1nc(c2c(
    n1)n(cn2)C3C(C(C(O3)CO)NC(=O)CN)O)N; c1n
    c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H]
    (O3)CO)NC(=O)CN)O)N    		 3'-deoxy-3'-(glycylamino)adenosine
    17986 A3H
    CHEMBL3969077    		 1 C19 H16 N6 InChI=1S/C19H16N6/c1-12-4
    -3-5-13(8-12)15-9-17(22-1
    6-6-7-25(2)24-16)23-19-18
    (15)14(10-20)11-21-19/h3-
    9,11H,1-2H3,(H2,21,22,23,
    24);
    IQBHNQCIUDQGPV-UHFFFAOYSA-N    		 Cn1ccc(Nc2cc(c3cccc(C)c3)c4c([nH]cc4C#N)
    n2)n1; Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N
    )Nc4ccn(n4)C    		 4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)amino]-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
    17987 A3I 4 C30 H43 N O5 InChI=1S/C30H43NO5/c1-6-1
    8-15-28(4)13-16(2)17(3)14
    -30(28)26(35)24(27(36)31-
    30)25(34)29(5)19(12-23(18
    )33)10-11-20-21(29)8-7-9-
    22(20)32/h10-11,13,17-23,
    32-33,35H,6-9,12,14-15H2,
    1-5H3,(H,31,36)/t17-,18+,
    19-,20-,21+,22-,23+,28+,2
    9+,30+/m0/s1;
    FVMMLTQICWHKRS-MPWKYZDUSA-N    		 CC[C@@H]1C[C@]2(C=C([C@H](C[C@@]23C(=C(C
    (=O)[C@]4([C@@H]5CCC[C@@H]([C@H]5C=C[C@H
    ]4C[C@H]1O)O)C)C(=O)N3)O)C)C)C; CCC1CC2(
    C=C(C(CC23C(=C(C(=O)C4(C5CCCC(C5C=CC4CC1
    O)O)C)C(=O)N3)O)C)C)C; CC[CH]1C[C]2(C)C=
    C(C)[CH](C)C[C]23NC(=O)C(=C3O)C(=O)[C]4(
    C)[CH](C[CH]1O)C=C[CH]5[CH](O)CCC[CH]45;
    CC[C@@H]1C[C@@]2(C)C=C(C)[C@@H](C)C[C@]
    23NC(=O)C(=C3O)C(=O)[C@]4(C)[C@H](C[C@H]
    1O)C=C[C@@H]5[C@@H](O)CCC[C@@H]45    		 (4S,4aS,6aR,8R,9R,10aS,13S,14aS,18aR,18bR,E)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,6a,7,8,9,10,10a,13,14,18a,18b-tetradecahydro-14a,17-(metheno)benzo[b]naphtho[2,1-h][1]azacyclododecine-16,18(1H,15H)-dione
    17988 A3J 2 C16 H17 F3 N4 O InChI=1S/C16H17F3N4O/c1-3
    -9-6-11-12(21-9)13(23-5-4
    -15(2,24)8-23)10(7-20)14(
    22-11)16(17,18)19/h6,21,2
    4H,3-5,8H2,1-2H3/t15-/m0/
    s1;
    PSWIJUOHBAWLCU-HNNXBMFYSA-N    		 CCc1cc2c([nH]1)c(c(c(n2)C(F)(F)F)C#N)N3C
    C[C@](C3)(C)O; CCc1[nH]c2c(c1)nc(c(C#N)c
    2N3CC[C@](C)(O)C3)C(F)(F)F; N#Cc1c(c2nc(
    cc2nc1C(F)(F)F)CC)N3CCC(C)(C3)O; CCc1cc2
    c([nH]1)c(c(c(n2)C(F)(F)F)C#N)N3CCC(C3)(
    C)O; CCc1[nH]c2c(c1)nc(c(C#N)c2N3CC[C](C
    )(O)C3)C(F)(F)F    		 2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
    17989 A3K
    CHEMBL3961632    		 1 C15 H12 N4 InChI=1S/C15H12N4/c1-9-3-
    2-4-10(5-9)12-6-13(17)19-
    15-14(12)11(7-16)8-18-15/
    h2-6,8H,1H3,(H3,17,18,19);
    KWTGXMXCSXFSJX-UHFFFAOYSA-N    		 Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N)N; Cc1
    cccc(c1)c2cc(N)nc3[nH]cc(C#N)c23    		 6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
    17990 A3M
    CHEMBL383705
    DB01884
    ZINC000000007335    		 2 C9 H18 N2 O InChI=1S/C9H18N2O/c1-7(2)
    8(10)9(12)11-5-3-4-6-11/h
    7-8H,3-6,10H2,1-2H3/t8-/m
    0/s1;
    IHBAVXVTGLANPI-QMMMGPOBSA-N    		 CC(C)C(C(=O)N1CCCC1)N; O=C(N1CCCC1)C(N)C
    (C)C; CC(C)[C@@H](C(=O)N1CCCC1)N; CC(C)[
    CH](N)C(=O)N1CCCC1; CC(C)[C@H](N)C(=O)N1
    CCCC1    		 2-AMINO-3-METHYL-1-PYRROLIDIN-1-YL-BUTAN-1-ONE
    17991 A3N
    CHEMBL2171184
    ZINC000095553067    		 3 C13 H16 N6 O3 InChI=1S/C13H16N6O3/c1-2-
    3-15-4-7-9(20)10(21)13(22
    -7)19-6-18-8-11(14)16-5-1
    7-12(8)19/h1,5-7,9-10,13,
    15,20-21H,3-4H2,(H2,14,16
    ,17)/t7-,9-,10-,13-/m1/s1;
    WYZJLWUBEMXBJJ-QYVSTXNMSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCC#C)[C@
    @H](O)[C@H]3O; n2c1c(ncnc1n(c2)C3OC(C(O)
    C3O)CNCC#C)N; C#CCNCC1C(C(C(O1)n2cnc3c2n
    cnc3N)O)O; Nc1ncnc2n(cnc12)[CH]3O[CH](CN
    CC#C)[CH](O)[CH]3O; C#CCNC[C@@H]1[C@H]([
    C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O    		 5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine
    17992 A3O 3 C34 H34 N6 O5 InChI=1S/C34H34N6O5/c1-21
    -16-25(9-10-27(21)39-33-3
    6-15-12-28(40-33)24-8-5-1
    4-35-20-24)38-30(42)23-7-
    4-6-22(17-23)19-37-31(43)
    26-18-34(2,32(44)45-3)13-
    11-29(26)41/h4-10,12,14-1
    7,20,26H,11,13,18-19H2,1-
    3H3,(H,37,43)(H,38,42)(H,
    36,39,40)/t26-,34-/m1/s1;
    GREBBMSDFQCEIO-OOXUFLSTSA-N    		 COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)NCc2cc
    cc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(
    C)c3; Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=
    O)c4cccc(c4)CNC(=O)[C@@H]5C[C@](CCC5=O)(
    C)C(=O)OC; COC(=O)[C@]1(C)CCC(=O)[C@@H](
    C1)C(=O)NCc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(
    n4)c5cccnc5)c(C)c3; Cc1cc(ccc1Nc2nccc(n2
    )c3cccnc3)NC(=O)c4cccc(c4)CNC(=O)C5CC(CC
    C5=O)(C)C(=O)OC    		 methyl (1R,3R)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methylcarbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
    17993 A3P
    CHEMBL574817
    DB01812
    ZINC000004228234    		 234 C10 H15 N5 O10 P2 InChI=1S/C10H15N5O10P2/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-6(16)7(25-27(20,21)
    22)4(24-10)1-23-26(17,18)
    19/h2-4,6-7,10,16H,1H2,(H
    2,11,12,13)(H2,17,18,19)(
    H2,20,21,22)/t4-,6-,7-,10
    -/m1/s1;
    WHTCPDAXWFLDIH-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O
    )[CH](O[P](O)(O)=O)[CH]3O; c1nc(c2c(n1)n
    (cn2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O
    )N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N; N
    c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)
    =O)[C@@H](O[P](O)(O)=O)[C@H]3O; O=P(O)(O
    )OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)
    O    		 ADENOSINE-3'-5'-DIPHOSPHATE
    17994 A3Q
    CHEMBL4068861    		 1 C14 H9 N3 O InChI=1S/C14H9N3O/c15-7-1
    0-8-17-14-13(10)12(4-5-16
    -14)9-2-1-3-11(18)6-9/h1-
    6,8,18H,(H,16,17);
    NSJGIUMXLVXGPU-UHFFFAOYSA-N    		 c1cc(cc(c1)O)c2ccnc3c2c(c[nH]3)C#N; Oc1c
    ccc(c1)c2ccnc3[nH]cc(C#N)c23    		 4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
    17995 A3R
    ZINC000049785398    		 8 C15 H24 N6 O11 P2 InChI=1S/C15H24N6O11P2/c1
    6-13-10-14(19-5-18-13)21(
    6-20-10)15-12(24)11(23)9(
    31-15)4-30-34(27,28)32-33
    (25,26)29-3-7-1-8(22)2-17
    -7/h5-9,11-12,15,17,22-24
    H,1-4H2,(H,25,26)(H,27,28
    )(H2,16,18,19)/t7-,8+,9+,
    11+,12+,15+/m0/s1;
    PHEYQOBMMIEFLO-IBCGMDAMSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4C[C@H
    ](CN4)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH
    ](CO[P](O)(=O)O[P](O)(=O)OC[CH]4C[CH](O)
    CN4)[CH](O)[CH]3O; c1nc(c2c(n1)n(cn2)C3C
    (C(C(O3)COP(=O)(O)OP(=O)(O)OCC4CC(CN4)O)
    O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[
    P](O)(=O)O[P](O)(=O)OC[C@@H]4C[C@@H](O)C
    N4)[C@@H](O)[C@H]3O    		 Adenosine Diphosphate (Hydroxymethyl)pyrrolidine monoalcohol
    17996 A3S
    DB04024
    ZINC000016051527    		 21 C13 H19 N7 O5 InChI=1S/C13H19N7O5/c14-5
    (1-21)12(24)19-7-6(2-22)2
    5-13(9(7)23)20-4-18-8-10(
    15)16-3-17-11(8)20/h3-7,9
    ,13,21-23H,1-2,14H2,(H,19
    ,24)(H2,15,16,17)/t5-,6+,
    7+,9+,13+/m0/s1;
    ITDKSTILAWHDJI-AYEBZEFBSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)NC(=O)C(
    CO)N)O)N; O=C(NC3C(OC(n2cnc1c(ncnc12)N)C
    3O)CO)C(N)CO; c1nc(c2c(n1)n(cn2)[C@H]3[C
    @@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CO)N
    )O)N; N[C@@H](CO)C(=O)N[C@H]1[C@@H](O)[C
    @@H](O[C@@H]1CO)n2cnc3c(N)ncnc23; N[CH](
    CO)C(=O)N[CH]1[CH](O)[CH](O[CH]1CO)n2cnc
    3c(N)ncnc23    		 SERINE-3'-AMINOADENOSINE;
    N'-L-SERYL-3'-AMINO-(3'-DEOXY)-ADENOSINE
    17997 A3T
    ZINC000058631685    		 14 C14 H21 N7 O5 InChI=1S/C14H21N7O5/c1-5(
    23)7(15)13(25)20-8-6(2-22
    )26-14(10(8)24)21-4-19-9-
    11(16)17-3-18-12(9)21/h3-
    8,10,14,22-24H,2,15H2,1H3
    ,(H,20,25)(H2,16,17,18)/t
    5-,6-,7+,8-,10-,14-/m1/s1;
    JYCQZCJEBNTMCV-JHJLZTHQSA-N    		 CC(C(C(=O)NC1C(OC(C1O)n2cnc3c2ncnc3N)CO)
    N)O; C[C@H]([C@@H](C(=O)N[C@@H]1[C@H](O[
    C@H]([C@@H]1O)n2cnc3c2ncnc3N)CO)N)O; C[C
    H](O)[CH](N)C(=O)N[CH]1[CH](O)[CH](O[CH]
    1CO)n2cnc3c(N)ncnc23; C[C@@H](O)[C@H](N)
    C(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)n
    2cnc3c(N)ncnc23; O=C(NC3C(OC(n2cnc1c(ncn
    c12)N)C3O)CO)C(N)C(O)C    		 3'-deoxy-3'-(L-threonylamino)adenosine
    17998 A3U
    ZINC000002385589    		 0 C11 H14 N2 O3 InChI=1S/C11H14N2O3/c1-7(
    14)13-9-4-2-8(3-5-9)6-10(
    12)11(15)16/h2-5,10H,6,12
    H2,1H3,(H,13,14)(H,15,16)
    /t10-/m0/s1;
    YAYQQGFBTYYMMH-JTQLQIEISA-N    		 CC(=O)Nc1ccc(C[C@H](N)C(O)=O)cc1; CC(=O)
    Nc1ccc(C[CH](N)C(O)=O)cc1; CC(=O)Nc1ccc(
    cc1)CC(C(=O)O)N; CC(=O)Nc1ccc(cc1)C[C@@H
    ](C(=O)O)N; O=C(C)Nc1ccc(cc1)CC(N)C(=O)O    		 4-acetamido-L-phenylalanine
    17999 A3V
    CHEMBL2107821
    DB12608
    ZINC000059126886    		 5 C16 H25 N O2 InChI=1S/C16H25NO2/c17-10
    -9-16(18)14-7-4-8-15(11-1
    4)19-12-13-5-2-1-3-6-13/h
    4,7-8,11,13,16,18H,1-3,5-
    6,9-10,12,17H2/t16-/m1/s1;
    WJIGGYYSZBWCGC-MRXNPFEDSA-N    		 c1cc(cc(c1)OCC2CCCCC2)[C@@H](CCN)O; NCC[
    CH](O)c1cccc(OCC2CCCCC2)c1; NCC[C@@H](O)
    c1cccc(OCC2CCCCC2)c1; O(c1cc(ccc1)C(O)CC
    N)CC2CCCCC2; c1cc(cc(c1)OCC2CCCCC2)C(CCN
    )O    		 (1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
    18000 A3W
    CHEMBL4084907
    DB14846
    ZINC000068203488    		 1 C17 H20 F3 N7 O2 InChI=1S/C17H20F3N7O2/c18
    -17(19,20)12-9-13(21)22-1
    0-11(12)14-23-15(26-1-5-2
    8-6-2-26)25-16(24-14)27-3
    -7-29-8-4-27/h9-10H,1-8H2
    ,(H2,21,22);
    ADGGYDAFIHSYFI-UHFFFAOYSA-N    		 Nc1cc(c(cn1)c2nc(nc(n2)N3CCOCC3)N4CCOCC4
    )C(F)(F)F; c1c(c(cnc1N)c2nc(nc(n2)N3CCOC
    C3)N4CCOCC4)C(F)(F)F    		 5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine;
    PQR309
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).