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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
    2601 269
    DB06934
    ZINC000000160290    		 1 C9 H11 Cl O InChI=1S/C9H11ClO/c10-7-6
    -9(11)8-4-2-1-3-5-8/h1-5,
    9,11H,6-7H2/t9-/m1/s1;
    JZFUHAGLMZWKTF-SECBINFHSA-N    		 c1ccc(cc1)C(CCCl)O; c1ccc(cc1)[C@@H](CCC
    l)O; O[CH](CCCl)c1ccccc1; O[C@H](CCCl)c1
    ccccc1; ClCCC(O)c1ccccc1    		 (1R)-3-chloro-1-phenylpropan-1-ol
    2602 26A
    CHEMBL1229848
    ZINC000004096103    		 4 C12 H17 N5 O4 InChI=1S/C12H17N5O4/c1-16
    (2)10-7-11(14-4-13-10)17(
    5-15-7)12-9(20)8(19)6(3-1
    8)21-12/h4-6,8-9,12,18-20
    H,3H2,1-2H3/t6-,8-,9-,12-
    /m1/s1;
    WVGPGNPCZPYCLK-WOUKDFQISA-N    		 CN(C)c1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O;
    CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@
    H]([C@H](O3)CO)O)O; n2c1c(ncnc1N(C)C)n(c
    2)C3OC(C(O)C3O)CO; CN(C)c1ncnc2n(cnc12)[
    C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O; CN(C)c
    1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3
    O    		 6N-DIMETHYLADENOSINE
    2603 26B
    CHEMBL473851
    ZINC000040405605    		 5 C29 H35 N3 O5 InChI=1S/C29H35N3O5/c1-16
    -12-17(2)24(18(3)13-16)32
    -28(36)30-23-15-21-11-9-8
    -10-20(21)14-22(23)26(33)
    31-25(27(34)35)19(4)37-29
    (5,6)7/h8-15,19,25H,1-7H3
    ,(H,31,33)(H,34,35)(H2,30
    ,32,36)/t19-,25+/m1/s1;
    SIVVDUDKHBTSKI-CLOONOSVSA-N    		 Cc1cc(c(c(c1)C)NC(=O)Nc2cc3ccccc3cc2C(=O
    )NC(C(C)OC(C)(C)C)C(=O)O)C; C[CH](OC(C)(
    C)C)[CH](NC(=O)c1cc2ccccc2cc1NC(=O)Nc3c(
    C)cc(C)cc3C)C(O)=O; C[C@@H](OC(C)(C)C)[C
    @H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc3c(C)cc(
    C)cc3C)C(O)=O; O=C(Nc1c(cc(cc1C)C)C)Nc3c
    c2ccccc2cc3C(=O)NC(C(=O)O)C(OC(C)(C)C)C;
    Cc1cc(c(c(c1)C)NC(=O)Nc2cc3ccccc3cc2C(=
    O)N[C@@H]([C@@H](C)OC(C)(C)C)C(=O)O)C    		 O-tert-butyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]-L-threonine
    2604 26C
    CHEMBL122055
    DB06935
    ZINC000016052010    		 2 C13 H8 F2 O2 InChI=1S/C13H8F2O2/c14-10
    -2-1-3-11(15)12(10)8-4-6-
    9(7-5-8)13(16)17/h1-7H,(H
    ,16,17);
    CWWIIKLXUPZDOG-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1)c2c(F)cccc2F; Fc2cccc(F)
    c2c1ccc(C(=O)O)cc1; c1cc(c(c(c1)F)c2ccc(
    cc2)C(=O)O)F    		 2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID
    2605 26D
    CHEMBL339234
    ZINC000000333587    		 3 C5 H7 N3 InChI=1S/C5H7N3/c6-4-2-1-
    3-5(7)8-4/h1-3H,(H4,6,7,8
    );
    VHNQIURBCCNWDN-UHFFFAOYSA-N    		 n1c(N)cccc1N; c1cc(nc(c1)N)N; Nc1cccc(N)
    n1    		 PYRIDINE-2,6-DIAMINE
    2606 26E 1 C3 H5 B9 N2 O2 S InChI=1S/C3H5B9N2O2S/c13-
    17(15,16)14-1-3-2-4-6-5(3
    )9(3)7(2,3)8(2,4)10(4,6)1
    1(5,6,9)12(7,8,9)10/h14H,
    1H2,(H2,13,15,16);
    VRKHBQSBPLXCRB-UHFFFAOYSA-N    		 B123B45B167B289B31B823B966B744B622[C@]45
    C321CNS(=O)(=O)N; N[S](=O)(=O)NC[C+]123[
    B-]45[B-]67[B+]89[C@@]1%10[B]8%11%12[B]6
    9%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%
    14%15; B123B45B167B289B31B823B966B744B62
    2C45C321CNS(=O)(=O)N; N[S](=O)(=O)NC[C+]
    123[B-]45[B-]67[B+]89[C]1%10[B]8%11%12[B
    ]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%1
    3%14%15    		 7-(sulfamoylamino)methyl-7,8-dicarba-nido-undecaborane
    2607 26F
    ZINC000066156910    		 1 C26 H28 F3 N5 O7 S InChI=1S/C26H28F3N5O7S/c1
    -38-18-6-4-17(5-7-18)15-3
    0-24(35)21-16-33(22-14-23
    (39-2)32-25(31-22)40-3)12
    -13-34(21)42(36,37)20-10-
    8-19(9-11-20)41-26(27,28)
    29/h4-11,14,21H,12-13,15-
    16H2,1-3H3,(H,30,35)/t21-
    /m1/s1;
    KPMIAKLULQWSOC-OAQYLSRUSA-N    		 COc1ccc(cc1)CNC(=O)[C@H]2CN(CCN2S(=O)(=O
    )c3ccc(cc3)OC(F)(F)F)c4cc(nc(n4)OC)OC; C
    Oc1ccc(CNC(=O)[C@H]2CN(CCN2[S](=O)(=O)c3
    ccc(OC(F)(F)F)cc3)c4cc(OC)nc(OC)n4)cc1;
    COc1ccc(cc1)CNC(=O)C2CN(CCN2S(=O)(=O)c3c
    cc(cc3)OC(F)(F)F)c4cc(nc(n4)OC)OC; COc1c
    cc(CNC(=O)[CH]2CN(CCN2[S](=O)(=O)c3ccc(O
    C(F)(F)F)cc3)c4cc(OC)nc(OC)n4)cc1; O=S(=
    O)(c1ccc(OC(F)(F)F)cc1)N4C(C(=O)NCc2ccc(
    OC)cc2)CN(c3nc(OC)nc(OC)c3)CC4    		 (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide
    2608 26G
    CHEMBL4278850
    ZINC000038313768    		 8 C14 H17 N3 O InChI=1S/C14H17N3O/c1-10-
    16-9-13(14(15)17-10)8-12-
    4-2-3-11(7-12)5-6-18/h2-4
    ,7,9,18H,5-6,8H2,1H3,(H2,
    15,16,17);
    CLAXVJRRXGSGJP-UHFFFAOYSA-N    		 Cc1ncc(c(n1)N)Cc2cccc(c2)CCO; n1c(N)c(cn
    c1C)Cc2cccc(c2)CCO; Cc1ncc(Cc2cccc(CCO)c
    2)c(N)n1    		 2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]phenyl}ethanol
    2609 26J
    ZINC000098208095    		 4 C20 H25 F3 N4 O2 S InChI=1S/C20H25F3N4O2S/c2
    1-20(22,23)14-10-15-17(16
    (11-14)25-29)30-19(24-18(
    15)28)27-8-6-26(7-9-27)12
    -13-4-2-1-3-5-13/h10-11,1
    3,25,29H,1-9,12H2;
    XXSIMQFFRSHXQZ-UHFFFAOYSA-N    		 ONc1cc(cc2C(=O)N=C(Sc12)N3CCN(CC3)CC4CCC
    CC4)C(F)(F)F; c1c(cc(c2c1C(=O)N=C(S2)N3C
    CN(CC3)CC4CCCCC4)NO)C(F)(F)F; FC(F)(F)c2
    cc(c1SC(=NC(=O)c1c2)N4CCN(CC3CCCCC3)CC4)
    NO    		 2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form
    2610 26K
    CHEMBL2442287
    ZINC000095921413    		 1 C13 H17 N7 InChI=1S/C13H17N7/c1-19(2
    )6-4-14-12-3-5-20-13(18-1
    2)11(9-17-20)10-7-15-16-8
    -10/h3,5,7-9H,4,6H2,1-2H3
    ,(H,14,18)(H,15,16);
    PSIMDRXAPBUVNE-UHFFFAOYSA-N    		 CN(C)CCNc1ccn2ncc(c3c[nH]nc3)c2n1; n2n1c
    cc(nc1c(c2)c3cnnc3)NCCN(C)C; CN(C)CCNc1c
    cn2c(n1)c(cn2)c3c[nH]nc3    		 N,N-dimethyl-N'-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine
    2611 26L
    CHEMBL2442317
    ZINC000095920921    		 1 C22 H23 N5 InChI=1S/C22H23N5/c23-19-
    7-3-4-8-20(19)25-21-11-12
    -27-22(26-21)18(14-24-27)
    17-10-9-15-5-1-2-6-16(15)
    13-17/h1-2,5-6,9-14,19-20
    H,3-4,7-8,23H2,(H,25,26)/
    t19-,20-/m1/s1;
    LODPYXJMYAQIRB-WOJBJXKFSA-N    		 c1ccc2cc(ccc2c1)c3cnn4c3nc(cc4)NC5CCCCC5
    N; n1c(ccn2ncc(c12)c4cc3ccccc3cc4)NC5CCC
    CC5N; N[CH]1CCCC[CH]1Nc2ccn3ncc(c4ccc5cc
    ccc5c4)c3n2; c1ccc2cc(ccc2c1)c3cnn4c3nc(
    cc4)N[C@@H]5CCCC[C@H]5N; N[C@@H]1CCCC[C@
    H]1Nc2ccn3ncc(c4ccc5ccccc5c4)c3n2    		 (1R,2R)-N-[3-(naphthalen-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine
    2612 26M
    CHEMBL3322341
    ZINC000098208096    		 1 C20 H23 N O7 InChI=1S/C20H23NO7/c22-10
    -15-17(24)18(25)19(26)20(
    28-15)21-16(23)11-27-14-8
    -6-13(7-9-14)12-4-2-1-3-5
    -12/h1-9,15,17-20,22,24-2
    6H,10-11H2,(H,21,23)/t15-
    ,17-,18+,19-,20-/m1/s1;
    NSADEBQKFSASLM-XIKSMUEASA-N    		 c1ccc(cc1)c2ccc(cc2)OCC(=O)NC3C(C(C(C(O3
    )CO)O)O)O; c1ccc(cc1)c2ccc(cc2)OCC(=O)N[
    C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O
    )O; OC[CH]1O[CH](NC(=O)COc2ccc(cc2)c3ccc
    cc3)[CH](O)[CH](O)[CH]1O; O=C(NC1OC(C(O)
    C(O)C1O)CO)COc3ccc(c2ccccc2)cc3; OC[C@H]
    1O[C@@H](NC(=O)COc2ccc(cc2)c3ccccc3)[C@H
    ](O)[C@@H](O)[C@@H]1O    		 N-[(biphenyl-4-yloxy)acetyl]-beta-D-glucopyranosylamine
    2613 26N
    CHEMBL3355186
    ZINC000098208097    		 2 C34 H30 F4 N6 O2 InChI=1S/C34H30F4N6O2/c35
    -29-20-26(44-17-15-43(16-
    18-44)25-7-5-23(6-8-25)34
    (36,37)38)9-10-28(29)32(4
    5)42-31(33(46)41-24-11-13
    -39-14-12-24)19-22-21-40-
    30-4-2-1-3-27(22)30/h1-14
    ,20-21,31,40H,15-19H2,(H,
    42,45)(H,39,41,46)/t31-/m
    1/s1;
    CYPNHMRAJORLFS-WJOKGBTCSA-N    		 c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc
    3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6)C
    (F)(F)F; Fc1cc(ccc1C(=O)N[CH](Cc2c[nH]c3
    ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)c6ccc(c
    c6)C(F)(F)F; Fc1cc(ccc1C(=O)N[C@H](Cc2c[
    nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)c6
    ccc(cc6)C(F)(F)F; O=C(Nc1ccncc1)C(NC(=O)
    c2c(F)cc(cc2)N4CCN(c3ccc(cc3)C(F)(F)F)CC
    4)Cc6c5ccccc5nc6; c1ccc2c(c1)c(c[nH]2)CC
    (C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(C
    C5)c6ccc(cc6)C(F)(F)F    		 Nalpha-(2-fluoro-4-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}benzoyl)-N-pyridin-4-yl-D-tryptophanamide
    2614 26O
    ZINC000058632312    		 2 C14 H19 N3 O6 S InChI=1S/C14H19N3O6S/c18-
    6-9-10(20)11(21)12(22)13(
    23-9)16-14(24)17-15-5-7-3
    -1-2-4-8(7)19/h1-5,9-13,1
    8-22H,6H2,(H2,16,17,24)/b
    15-5+/t9-,10-,11+,12-,13-
    /m1/s1;
    YXAUMHVOUHQJAX-IVSPNHRTSA-N    		 c1ccc(c(c1)C=NNC(=S)NC2C(C(C(C(O2)CO)O)O
    )O)O; OC[CH]1O[CH](NC(=S)NN=Cc2ccccc2O)[
    CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@@H](NC(
    =S)N/N=C/c2ccccc2O)[C@H](O)[C@@H](O)[C@@
    H]1O; c1ccc(c(c1)/C=N/NC(=S)N[C@H]2[C@@H
    ]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O; S=C(
    NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccccc2O    		 N-({(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine;
    2-hydroxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone;
    N-({(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucosylamine;
    N-({(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-D-glucosylamine;
    N-({(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-glucosylamine
    2615 26P 1 C7 H11 N O5 InChI=1S/C7H11NO5/c8-4(6(
    10)11)2-1-3-5(9)7(12)13/h
    4H,1-3,8H2,(H,10,11)(H,12
    ,13)/t4-/m0/s1;
    UKCSFKLWNHUBDY-BYPYZUCNSA-N    		 N[C@@H](CCCC(=O)C(O)=O)C(O)=O; C(C[C@@H]
    (C(=O)O)N)CC(=O)C(=O)O; C(CC(C(=O)O)N)CC
    (=O)C(=O)O; N[CH](CCCC(=O)C(O)=O)C(O)=O;
    O=C(O)C(=O)CCCC(N)C(=O)O    		 2-AMINO-6-OXOPIMELIC ACID
    2616 26Q
    CHEMBL3322335
    ZINC000098208098    		 1 C21 H23 N O6 InChI=1S/C21H23NO6/c23-12
    -16-18(25)19(26)20(27)21(
    28-16)22-17(24)11-8-13-6-
    9-15(10-7-13)14-4-2-1-3-5
    -14/h1-11,16,18-21,23,25-
    27H,12H2,(H,22,24)/b11-8+
    /t16-,18-,19+,20-,21-/m1/
    s1;
    BXIQZJVUHNZTDW-KLXRIHHNSA-N    		 c1ccc(cc1)c2ccc(cc2)/C=C/C(=O)N[C@H]3[C@
    @H]([C@H]([C@@H]([C@H](O3)CO)O)O)O; OC[C
    H]1O[CH](NC(=O)C=Cc2ccc(cc2)c3ccccc3)[CH
    ](O)[CH](O)[CH]1O; O=C(NC1OC(C(O)C(O)C1O
    )CO)\C=C\c3ccc(c2ccccc2)cc3; OC[C@H]1O[C
    @@H](NC(=O)\C=C\c2ccc(cc2)c3ccccc3)[C@H]
    (O)[C@@H](O)[C@@H]1O; c1ccc(cc1)c2ccc(cc
    2)C=CC(=O)NC3C(C(C(C(O3)CO)O)O)O    		 N-[(2E)-3-(biphenyl-4-yl)prop-2-enoyl]-beta-D-glucopyranosylamine
    2617 26R
    ZINC000098208099    		 1 C19 H29 N O6 InChI=1S/C19H29NO6/c1-10(
    2)13-6-4-12(5-7-13)8-11(3
    )18(25)20-19-17(24)16(23)
    15(22)14(9-21)26-19/h4-7,
    10-11,14-17,19,21-24H,8-9
    H2,1-3H3,(H,20,25)/t11-,1
    4-,15-,16+,17-,19-/m1/s1;
    HJOFLVJJICDECE-YMZRVSMESA-N    		 CC(C)c1ccc(cc1)CC(C)C(=O)NC2C(C(C(C(O2)C
    O)O)O)O; C[C@H](Cc1ccc(cc1)C(C)C)C(=O)N[
    C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O
    )O; CC(C)c1ccc(C[C@@H](C)C(=O)N[C@@H]2O[
    C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1; O=
    C(NC1OC(C(O)C(O)C1O)CO)C(C)Cc2ccc(cc2)C(
    C)C; CC(C)c1ccc(C[CH](C)C(=O)N[CH]2O[CH]
    (CO)[CH](O)[CH](O)[CH]2O)cc1    		 N-{(2R)-2-methyl-3-[4-(propan-2-yl)phenyl]propanoyl}-beta-D-glucopyranosylamine
    2618 26S
    ZINC000066156912    		 1 C27 H33 N5 O6 S InChI=1S/C27H33N5O6S/c1-5
    -19-8-12-22(13-9-19)39(34
    ,35)32-15-14-31(24-16-25(
    37-3)30-27(29-24)38-4)18-
    23(32)26(33)28-17-20-6-10
    -21(36-2)11-7-20/h6-13,16
    ,23H,5,14-15,17-18H2,1-4H
    3,(H,28,33)/t23-/m1/s1;
    YGDMRJRMDOCTSK-HSZRJFAPSA-N    		 CCc1ccc(cc1)S(=O)(=O)N2CCN(CC2C(=O)NCc3c
    cc(cc3)OC)c4cc(nc(n4)OC)OC; CCc1ccc(cc1)
    S(=O)(=O)N2CCN(C[C@@H]2C(=O)NCc3ccc(cc3)
    OC)c4cc(nc(n4)OC)OC; CCc1ccc(cc1)[S](=O)
    (=O)N2CCN(C[C@@H]2C(=O)NCc3ccc(OC)cc3)c4
    cc(OC)nc(OC)n4; O=S(=O)(c1ccc(cc1)CC)N4C
    (C(=O)NCc2ccc(OC)cc2)CN(c3nc(OC)nc(OC)c3
    )CC4; CCc1ccc(cc1)[S](=O)(=O)N2CCN(C[CH]
    2C(=O)NCc3ccc(OC)cc3)c4cc(OC)nc(OC)n4    		 (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide
    2619 26T
    ZINC000100189888    		 10 C5 H9 O7 P InChI=1S/C5H9O7P/c1-3(6)5
    (8)4(7)2-12-13(9,10)11/h5
    ,8H,2H2,1H3,(H2,9,10,11)/
    t5-/m1/s1;
    AKHNGSPNHAFBII-RXMQYKEDSA-N    		 CC(=O)[C@@H](O)C(=O)CO[P](O)(O)=O; O=P(O
    CC(=O)C(O)C(=O)C)(O)O; CC(=O)[CH](O)C(=O
    )CO[P](O)(O)=O; CC(=O)C(C(=O)COP(=O)(O)O
    )O; CC(=O)[C@H](C(=O)COP(=O)(O)O)O    		 (3R)-3-hydroxy-2,4-dioxopentyl dihydrogen phosphate
    2620 26U
    CHEMBL1229851
    DB06936
    ZINC000039029983    		 1 C19 H28 N4 O2 InChI=1S/C19H28N4O2/c1-13
    (2)5-10-17(24)23-11-3-4-1
    6(23)19(25)22-12-14-6-8-1
    5(9-7-14)18(20)21/h6-9,13
    ,16H,3-5,10-12H2,1-2H3,(H
    3,20,21)(H,22,25)/t16-/m0
    /s1;
    AEKJCSNKYXWOAQ-INIZCTEOSA-N    		 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(
    =O)CCC(C)C)\N; CC(C)CCC(=O)N1CCC[CH]1C(=
    O)NCc2ccc(cc2)C(N)=N; CC(C)CCC(=O)N1CCCC
    1C(=O)NCc2ccc(cc2)C(=N)N; O=C(NCc1ccc(C(
    =[N@H])N)cc1)C2N(C(=O)CCC(C)C)CCC2; CC(C
    )CCC(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(N)
    =N    		 N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide
    2621 26V
    CHEMBL3322333
    ZINC000098208100    		 1 C20 H29 N O6 InChI=1S/C20H29NO6/c22-11
    -15-17(24)18(25)19(26)20(
    27-15)21-16(23)7-3-4-12-8
    -9-13-5-1-2-6-14(13)10-12
    /h8-10,15,17-20,22,24-26H
    ,1-7,11H2,(H,21,23)/t15-,
    17-,18+,19-,20-/m1/s1;
    XAFXSLABZKEYPA-XIKSMUEASA-N    		 c1cc2c(cc1CCCC(=O)N[C@H]3[C@@H]([C@H]([C
    @@H]([C@H](O3)CO)O)O)O)CCCC2; OC[C@H]1O[
    C@@H](NC(=O)CCCc2ccc3CCCCc3c2)[C@H](O)[C
    @@H](O)[C@@H]1O; c1cc2c(cc1CCCC(=O)NC3C(
    C(C(C(O3)CO)O)O)O)CCCC2; OC[CH]1O[CH](NC
    (=O)CCCc2ccc3CCCCc3c2)[CH](O)[CH](O)[CH]
    1O; O=C(NC1OC(C(O)C(O)C1O)CO)CCCc2ccc3c(
    c2)CCCC3    		 N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-beta-D-glucopyranosylamine
    2622 26W
    CHEMBL3322327
    ZINC000098208101    		 1 C18 H27 N O6 InChI=1S/C18H27NO6/c1-3-1
    1-4-6-12(7-5-11)10(2)8-14
    (21)19-18-17(24)16(23)15(
    22)13(9-20)25-18/h4-7,10,
    13,15-18,20,22-24H,3,8-9H
    2,1-2H3,(H,19,21)/t10-,13
    -,15-,16+,17-,18-/m1/s1;
    HOHFTRIQTPLVFO-JJLIPNPMSA-N    		 CCc1ccc(cc1)[CH](C)CC(=O)N[CH]2O[CH](CO)
    [CH](O)[CH](O)[CH]2O; CCc1ccc(cc1)C(C)CC
    (=O)NC2C(C(C(C(O2)CO)O)O)O; O=C(NC1OC(C(
    O)C(O)C1O)CO)CC(c2ccc(cc2)CC)C; CCc1ccc(
    cc1)[C@H](C)CC(=O)N[C@H]2[C@@H]([C@H]([C
    @@H]([C@H](O2)CO)O)O)O; CCc1ccc(cc1)[C@H
    ](C)CC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@
    H](O)[C@H]2O    		 N-[(3R)-3-(4-ethylphenyl)butanoyl]-beta-D-glucopyranosylamine
    2623 26X 3 C27 H27 N7 O2 InChI=1S/C27H27N7O2/c1-2-
    25(35)32-13-22(14-32)34-1
    5-23(18-8-10-28-11-9-18)2
    6(31-34)19-4-3-5-20(12-19
    )30-27(36)24-16-33(17-29-
    24)21-6-7-21/h3-5,8-12,15
    -17,21-22H,2,6-7,13-14H2,
    1H3,(H,30,36);
    RNLIAVUMXXKASM-UHFFFAOYSA-N    		 CCC(=O)N1CC(C1)n2cc(c(n2)c3cccc(c3)NC(=O
    )c4cn(cn4)C5CC5)c6ccncc6; CCC(=O)N1CC(C1
    )n2cc(c3ccncc3)c(n2)c4cccc(NC(=O)c5cn(cn
    5)C6CC6)c4    		 1-cyclopropyl-~{N}-[3-[1-(1-propanoylazetidin-3-yl)-4-pyridin-4-yl-pyrazol-3-yl]phenyl]imidazole-4-carboxamide
    2624 26Y
    CHEMBL3322337
    ZINC000098208102    		 1 C18 H25 N O6 InChI=1S/C18H25NO6/c1-10(
    2)12-6-3-11(4-7-12)5-8-14
    (21)19-18-17(24)16(23)15(
    22)13(9-20)25-18/h3-8,10,
    13,15-18,20,22-24H,9H2,1-
    2H3,(H,19,21)/b8-5+/t13-,
    15-,16+,17-,18-/m1/s1;
    OPYZIUIJGFRFFX-AWRGUQPNSA-N    		 CC(C)c1ccc(C=CC(=O)N[CH]2O[CH](CO)[CH](O
    )[CH](O)[CH]2O)cc1; CC(C)c1ccc(/C=C/C(=O
    )N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H
    ]2O)cc1; CC(C)c1ccc(cc1)/C=C/C(=O)N[C@H]
    2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O;
    CC(C)c1ccc(cc1)C=CC(=O)NC2C(C(C(C(O2)CO)
    O)O)O; O=C(NC1OC(C(O)C(O)C1O)CO)\C=C\c2c
    cc(cc2)C(C)C    		 N-{(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}-beta-D-glucopyranosylamine
    2625 26Z
    CHEMBL2377820
    ZINC000095920716    		 1 C16 H15 N5 O3 S2 InChI=1S/C16H15N5O3S2/c17
    -10-3-1-2-9(8-10)13(22)14
    -15(18)21-16(25-14)20-11-
    4-6-12(7-5-11)26(19,23)24
    /h1-8H,17-18H2,(H,20,21)(
    H2,19,23,24);
    XNRIWHPUEZHUFJ-UHFFFAOYSA-N    		 c1cc(cc(c1)N)C(=O)c2c(nc(s2)Nc3ccc(cc3)S
    (=O)(=O)N)N; O=S(=O)(N)c3ccc(Nc1nc(c(s1)
    C(=O)c2cccc(N)c2)N)cc3; Nc1cccc(c1)C(=O)
    c2sc(Nc3ccc(cc3)[S](N)(=O)=O)nc2N    		 4-{[4-amino-5-(3-aminobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
    2626 270
    DB01665
    ZINC000034919930    		 6 C7 H7 N3 InChI=1S/C7H7N3/c8-7-9-5-
    3-1-2-4-6(5)10-7/h1-4,7H,
    8H2;
    DERVZEOWPBCBHO-UHFFFAOYSA-N    		 C1=CC2=NC(N=C2C=C1)N; N1=C2C=CC=CC2=NC1N
    ; NC1N=C2C=CC=CC2=N1    		 2H-BENZOIMIDAZOL-2-YLAMINE;
    ZK-800270
    2627 271
    CHEMBL1338
    ZINC000001090563    		 1 C8 H11 N InChI=1S/C8H11N/c1-9-7-8-
    5-3-2-4-6-8/h2-6,9H,7H2,1
    H3;
    RIWRFSMVIUAEBX-UHFFFAOYSA-N    		 CNCc1ccccc1; N(C)Cc1ccccc1 N-methyl-1-phenylmethanamine
    2628 272
    CHEMBL360410
    DB06937
    ZINC000013583538    		 4 C13 H9 N O4 InChI=1S/C13H9NO4/c15-7-1
    -3-9(11(17)5-7)13-10-4-2-
    8(16)6-12(10)18-14-13/h1-
    6,15-17H;
    NBTXJDAHLMMIGY-UHFFFAOYSA-N    		 c1cc2c(cc1O)onc2c3ccc(cc3O)O; n2oc1cc(O)
    ccc1c2c3ccc(O)cc3O; Oc1ccc(c(O)c1)c2noc3
    cc(O)ccc23    		 4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL
    2629 273
    CHEMBL1229853
    ZINC000001433065    		 1 C6 H12 N2 InChI=1S/C6H12N2/c7-6(8)5
    -3-1-2-4-5/h5H,1-4H2,(H3,
    7,8);
    RMALUJUDHRIMQN-UHFFFAOYSA-N    		 [H]/N=C(\C1CCCC1)/N; [H]N=C(C1CCCC1)N; N
    C(=N)C1CCCC1; [N@H]=C(N)C1CCCC1    		 cyclopentanecarboximidamide
    2630 274
    CHEMBL261641
    ZINC000016052811    		 1 C28 H30 Cl N5 O4 S InChI=1S/C28H30ClN5O4S/c1
    -17-25(30-18(2)26(17)28(3
    6)34-12-10-32(3)11-13-34)
    16-23-22-15-21(8-9-24(22)
    31-27(23)35)39(37,38)33(4
    )20-7-5-6-19(29)14-20/h5-
    9,14-16,30H,10-13H2,1-4H3
    ,(H,31,35)/b23-16-;
    FPYJSJDOHRDAMT-KQWNVCNZSA-N    		 Cc1c([nH]c(c1C(=O)N2CCN(CC2)C)C)\C=C/3\c
    4cc(ccc4NC3=O)S(=O)(=O)N(C)c5cccc(c5)Cl;
    CN1CCN(CC1)C(=O)c2c(C)[nH]c(C=C3C(=O)Nc
    4ccc(cc34)[S](=O)(=O)N(C)c5cccc(Cl)c5)c2
    C; CN1CCN(CC1)C(=O)c2c(C)[nH]c(\C=C\3C(=
    O)Nc4ccc(cc\34)[S](=O)(=O)N(C)c5cccc(Cl)
    c5)c2C; Cc1c([nH]c(c1C(=O)N2CCN(CC2)C)C)
    C=C3c4cc(ccc4NC3=O)S(=O)(=O)N(C)c5cccc(c
    5)Cl; O=C(N1CCN(C)CC1)c5c(c(/C=C3/c2cc(c
    cc2NC3=O)S(=O)(=O)N(c4cccc(Cl)c4)C)nc5C)
    C    		 (3Z)-N-(3-CHLOROPHENYL)-3-({3,5-DIMETHYL-4-[(4-METHYLPIPERAZIN-1-YL)CARBONYL]-1H-PYRROL-2-YL}METHYLENE)-N-METHYL-2-OXOINDOLINE-5-SULFONAMIDE;
    MET KINASE INHIBITOR
    2631 275 1 C7 H11 N2 InChI=1S/C7H11N2/c1-6-3-4
    -7(8)5-9(6)2/h3-5H,8H2,1-
    2H3/q+1;
    FRIAZNRYPWQFFM-UHFFFAOYSA-N    		 Cc1ccc(c[n+]1C)N; Nc1c[n+](c(cc1)C)C; Cc
    1ccc(N)c[n+]1C    		 5-amino-1,2-dimethylpyridinium
    2632 276
    CHEMBL394826
    DB06938
    ZINC000016052883    		 1 C21 H15 Cl F3 N5 O2 InChI=1S/C21H15ClF3N5O2/c
    1-26-19(31)18-10-13(6-7-2
    7-18)32-12-3-5-16-17(9-12
    )30-20(29-16)28-11-2-4-15
    (22)14(8-11)21(23,24)25/h
    2-10H,1H3,(H,26,31)(H2,28
    ,29,30);
    ZJLSMLDOCGOURY-UHFFFAOYSA-N    		 FC(F)(F)c1cc(ccc1Cl)Nc4nc3ccc(Oc2ccnc(C(
    =O)NC)c2)cc3n4; CNC(=O)c1cc(Oc2ccc3nc(Nc
    4ccc(Cl)c(c4)C(F)(F)F)[nH]c3c2)ccn1; CNC
    (=O)c1cc(ccn1)Oc2ccc3c(c2)[nH]c(n3)Nc4cc
    c(c(c4)C(F)(F)F)Cl    		 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide
    2633 277
    CHEMBL1229855
    DB06939    		 2 C17 H30 F N3 O2 InChI=1S/C17H30FN3O2/c1-1
    1(16(19)17(23)21-9-8-14(1
    8)10-21)13-4-6-15(7-5-13)
    20(3)12(2)22/h11,13-16H,4
    -10,19H2,1-3H3/t11-,13-,1
    4-,15-,16-/m0/s1;
    BZFQBRSDORUYAB-YDMUCJKGSA-N    		 C[CH]([CH](N)C(=O)N1CC[CH](F)C1)[CH]2CC[
    CH](CC2)N(C)C(C)=O; C[C@@H](C1CCC(CC1)N(
    C)C(=O)C)[C@@H](C(=O)N2CC[C@@H](C2)F)N;
    CC(C1CCC(CC1)N(C)C(=O)C)C(C(=O)N2CCC(C2)
    F)N; C[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)
    [C@@H]2CC[C@H](CC2)N(C)C(C)=O; FC2CCN(C(
    =O)C(N)C(C)C1CCC(N(C(=O)C)C)CC1)C2    		 N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMIDE
    2634 278
    ZINC000000158567    		 1 C6 H10 N2 InChI=1S/C6H10N2/c1-8-4-2
    -3-6(8)5-7/h2-4H,5,7H2,1H
    3;
    GGCBARJYVAPZJQ-UHFFFAOYSA-N    		 Cn1cccc1CN; NCc1cccn1C 1-(1-methyl-1H-pyrrol-2-yl)methanamine
    2635 279
    CHEMBL252128
    DB06940
    ZINC000006718471    		 1 C19 H22 N6 O3 InChI=1S/C19H22N6O3/c1-5-
    20-19(27)14-9-25-16(12(14
    )3)17(21-10-22-25)23-15-8
    -13(7-6-11(15)2)18(26)24-
    28-4/h6-10H,5H2,1-4H3,(H,
    20,27)(H,24,26)(H,21,22,2
    3);
    ZZTMFGIGOADCFX-UHFFFAOYSA-N    		 CCNC(=O)c1cn2c(c1C)c(ncn2)Nc3cc(ccc3C)C(
    =O)NOC; CCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(
    =O)NOC)c2c1C; O=C(NOC)c1cc(c(cc1)C)Nc2nc
    nn3c2c(c(c3)C(=O)NCC)C    		 N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
    2636 27A
    DB06941
    ZINC000053683725    		 1 C13 H19 N5 S InChI=1S/C13H19N5S/c1-17-
    6-8-18(9-7-17)12-5-3-2-4-
    11(12)10-15-16-13(14)19/h
    2-5H,6-10H2,1H3,(H2,14,19
    )/b16-15-;
    KAASZVAHBVMHCO-NXVVXOECSA-N    		 CN1CCN(CC1)c2ccccc2CN=NC(=S)N; CN1CCN(CC
    1)c2ccccc2C/N=N\C(=S)N; S=C(/N=N\Cc2c(N1
    CCN(C)CC1)cccc2)N; CN1CCN(CC1)c2ccccc2CN
    =NC(N)=S    		 (Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide
    2637 27B
    CHEMBL572763
    ZINC000000156804    		 1 C11 H7 Br O2 InChI=1S/C11H7BrO2/c12-10
    -8-4-2-1-3-7(8)5-6-9(10)1
    1(13)14/h1-6H,(H,13,14);
    VUVIRKAVBZITDO-UHFFFAOYSA-N    		 c1ccc2c(c1)ccc(c2Br)C(=O)O; O=C(O)c2ccc1
    ccccc1c2Br; OC(=O)c1ccc2ccccc2c1Br    		 1-bromonaphthalene-2-carboxylic acid
    2638 27C
    ZINC000098208103    		 2 C9 H18 F O7 P InChI=1S/C9H18FO7P/c1-2-3
    -4-15-18(13,14)16-5-6-8(1
    1)7(10)9(12)17-6/h6-9,11-
    12H,2-5H2,1H3,(H,13,14)/t
    6-,7+,8-,9+/m1/s1;
    BWGUXMJYTMZOIK-XAVMHZPKSA-N    		 CCCCO[P@](=O)(O)OC[C@@H]1[C@H]([C@@H]([C
    @H](O1)O)F)O; CCCCOP(=O)(O)OCC1C(C(C(O1)
    O)F)O; FC1C(O)C(OC1O)COP(=O)(OCCCC)O; CC
    CCO[P](O)(=O)OC[C@H]1O[C@H](O)[C@@H](F)[
    C@@H]1O; CCCCO[P](O)(=O)OC[CH]1O[CH](O)[
    CH](F)[CH]1O    		 5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-alpha-D-arabinofuranose;
    Inhibitor CZ-27 based on arabinosyl-2-fluoro-2-deoxynicotinamide mononucleotide, bound form;
    5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-alpha-D-arabinose;
    5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-D-arabinose;
    5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-arabinose
    2639 27D
    ZINC000098208104    		 1 C23 H19 F N6 O InChI=1S/C23H19FN6O/c1-13
    -4-3-5-14(28-13)10-19(31)
    30-9-8-16-18(30)7-6-15(21
    (16)24)17-11-29(2)23-20(1
    7)22(25)26-12-27-23/h3-9,
    11-12H,10H2,1-2H3,(H2,25,
    26,27);
    YGEJQNSKXJFIJF-UHFFFAOYSA-N    		 Cc1cccc(n1)CC(=O)n2ccc3c2ccc(c3F)c4cn(c5
    c4c(ncn5)N)C; Fc1c(ccc2c1ccn2C(=O)Cc3nc(
    ccc3)C)c5c4c(ncnc4n(c5)C)N; Cn1cc(c2ccc3
    n(ccc3c2F)C(=O)Cc4cccc(C)n4)c5c(N)ncnc15    		 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-1H-indol-1-yl]-2-(6-methylpyridin-2-yl)ethanone
    2640 27E 2 C10 Cl10 O InChI=1S/C10Cl10O/c11-2-1
    (21)3(12)6(15)4(2,13)8(17
    )5(2,14)7(3,16)9(6,18)10(
    8,19)20/t2-,3+,4-,5+,6+,7
    -,8+,9-;
    LHHGDZSESBACKH-RCJZDJILSA-N    		 ClC1(Cl)C2(Cl)[C@]3(Cl)C4(Cl)C(=O)C5(Cl)
    [C@]3(Cl)C1(Cl)[C@@]5(Cl)[C@@]24Cl; C1(=
    O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl
    )Cl)Cl)Cl)Cl)Cl)Cl; C1(=O)C2([C@@]3([C@@
    ]4(C1([C@@]5([C@]2(C3(C(C54Cl)(Cl)Cl)Cl)
    Cl)Cl)Cl)Cl)Cl)Cl; ClC1(Cl)C2(Cl)[C]3(Cl
    )C4(Cl)C(=O)C5(Cl)[C]3(Cl)C1(Cl)[C]5(Cl)
    [C]24Cl; O=C2C1(Cl)C3(Cl)C5(Cl)C1(Cl)C4(
    Cl)C2(Cl)C3(Cl)C4(Cl)C5(Cl)Cl    		 chlordecone;
    (1R,3aR,5bS,6S)-1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-one
    2641 27F
    CHEMBL4076615
    ZINC000005177898    		 2 C15 H9 N3 O InChI=1S/C15H9N3O/c16-9-1
    0-5-7-11(8-6-10)14-17-13-
    4-2-1-3-12(13)15(19)18-14
    /h1-8H,(H,17,18,19);
    KINPFEIFSJMYNL-UHFFFAOYSA-N    		 N#Cc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3; O=C1
    NC(=Nc2ccccc12)c3ccc(cc3)C#N; c1ccc2c(c1
    )C(=O)NC(=N2)c3ccc(cc3)C#N    		 4-(4-OXO-1,4-DIHYDROQUINAZOLIN-2-YL)BENZONITRILE
    2642 27G
    CHEMBL1450327
    ZINC000001696593    		 2 C19 H20 O4 InChI=1S/C19H20O4/c1-2-3-
    13-22-18(20)16-11-7-8-12-
    17(16)19(21)23-14-15-9-5-
    4-6-10-15/h4-12H,2-3,13-1
    4H2,1H3;
    IRIAEXORFWYRCZ-UHFFFAOYSA-N    		 CCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2; O=C(O
    Cc1ccccc1)c2ccccc2C(=O)OCCCC    		 benzyl butyl benzene-1,2-dicarboxylate
    2643 27H
    CHEMBL465040
    ZINC000002564854    		 3 C22 H30 O4 InChI=1S/C22H30O4/c1-14(2
    )22(25)12-11-21(4)10-9-15
    (3)13-18(19(21)22)26-20(2
    4)16-5-7-17(23)8-6-16/h5-
    9,14,18-19,23,25H,10-13H2
    ,1-4H3/t18-,19+,21-,22+/m
    0/s1;
    CYSHNJQMYORNJI-YUVXSKOASA-N    		 CC1=CCC2(CCC(C2C(C1)OC(=O)c3ccc(cc3)O)(C
    (C)C)O)C; CC(C)[C]1(O)CC[C]2(C)CC=C(C)C[
    CH](OC(=O)c3ccc(O)cc3)[CH]12; CC1=CC[C@]
    2(CC[C@]([C@@H]2[C@H](C1)OC(=O)c3ccc(cc3
    )O)(C(C)C)O)C; CC(C)[C@]1(O)CC[C@]2(C)CC
    =C(C)C[C@H](OC(=O)c3ccc(O)cc3)[C@@H]12;
    O=C(OC1C2C(CC=C(C)C1)(CCC2(O)C(C)C)C)c3c
    cc(O)cc3    		 ferutinine;
    (3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate
    2644 27I
    CHEMBL4203547    		 1 C16 H23 N9 O InChI=1S/C16H23N9O/c1-24-
    9-10(8-20-24)11-14(25-6-4
    -2-3-5-7-25)22-13(17)12(2
    1-11)15(26)23-16(18)19/h8
    -9H,2-7H2,1H3,(H2,17,22)(
    H4,18,19,23,26);
    RFNSXHZAURHCJF-UHFFFAOYSA-N    		 [H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnn(c2)C
    )N3CCCCCC3)N; Cn1cc(cn1)c2nc(c(N)nc2N3CC
    CCCC3)C(=O)NC(N)=N; Cn1cc(cn1)c2c(nc(c(n
    2)C(=O)NC(=N)N)N)N3CCCCCC3    		 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide
    2645 27J
    CHEMBL450613
    DB11478
    ZINC000003831615    		 3 C18 H26 O5 InChI=1S/C18H26O5/c1-12-6
    -5-9-14(19)8-4-2-3-7-13-1
    0-15(20)11-16(21)17(13)18
    (22)23-12/h10-12,14,19-21
    H,2-9H2,1H3/t12-,14+/m0/s
    1;
    DWTTZBARDOXEAM-GXTWGEPZSA-N    		 CC1CCCC(CCCCCc2cc(cc(c2C(=O)O1)O)O)O; C[
    C@H]1CCC[C@@H](CCCCCc2cc(cc(c2C(=O)O1)O)
    O)O; C[CH]1CCC[CH](O)CCCCCc2cc(O)cc(O)c2
    C(=O)O1; O=C1OC(CCCC(O)CCCCCc2cc(O)cc(O)
    c12)C; C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(
    O)c2C(=O)O1    		 alpha-zearalanol;
    (3S,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one
    2646 27K
    CHEMBL459008
    DB14084
    ZINC000001586769    		 6 C11 H14 O3 InChI=1S/C11H14O3/c1-2-3-
    8-14-11(13)9-4-6-10(12)7-
    5-9/h4-7,12H,2-3,8H2,1H3;
    QFOHBWFCKVYLES-UHFFFAOYSA-N    		 CCCCOC(=O)c1ccc(cc1)O; CCCCOC(=O)c1ccc(O
    )cc1; O=C(OCCCC)c1ccc(O)cc1    		 butyl 4-hydroxybenzoate
    2647 27L
    CHEMBL259327
    ZINC000001686938    		 2 C14 H22 O InChI=1S/C14H22O/c1-13(2,
    3)10-14(4,5)11-6-8-12(15)
    9-7-11/h6-9,15H,10H2,1-5H
    3;
    ISAVYTVYFVQUDY-UHFFFAOYSA-N    		 CC(C)(C)CC(C)(C)c1ccc(cc1)O; CC(C)(C)CC(
    C)(C)c1ccc(O)cc1; Oc1ccc(cc1)C(CC(C)(C)C
    )(C)C    		 4-(2,4,4-trimethylpentan-2-yl)phenol
    2648 27M
    CHEMBL3185091
    ZINC000000039103    		 6 C13 H10 O5 InChI=1S/C13H10O5/c14-7-1
    -3-9(11(16)5-7)13(18)10-4
    -2-8(15)6-12(10)17/h1-6,1
    4-17H;
    WXNRYSGJLQFHBR-UHFFFAOYSA-N    		 c1cc(c(cc1O)O)C(=O)c2ccc(cc2O)O; Oc1ccc(
    c(O)c1)C(=O)c2ccc(O)cc2O; O=C(c1ccc(O)cc
    1O)c2ccc(O)cc2O    		 bis(2,4-dihydroxyphenyl)methanone
    2649 27N
    CHEMBL196585
    ZINC000000283101    		 3 C14 H11 Cl3 O2 InChI=1S/C14H11Cl3O2/c15-
    14(16,17)13(9-1-5-11(18)6
    -2-9)10-3-7-12(19)8-4-10/
    h1-8,13,18-19H;
    IUGDILGOLSSKNE-UHFFFAOYSA-N    		 c1cc(ccc1C(c2ccc(cc2)O)C(Cl)(Cl)Cl)O; Cl
    C(Cl)(Cl)C(c1ccc(O)cc1)c2ccc(O)cc2; Oc1c
    cc(cc1)C(c2ccc(O)cc2)C(Cl)(Cl)Cl    		 4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol
    2650 27O
    CHEMBL1966247
    ZINC000001842638    		 1 C19 H22 O2 InChI=1S/C19H22O2/c1-13(1
    9(20)21)15-11-12-16(14-7-
    3-2-4-8-14)18-10-6-5-9-17
    (15)18/h5-6,9-14H,2-4,7-8
    H2,1H3,(H,20,21)/t13-/m1/
    s1;
    VZUGVMQFWFVFBX-CYBMUJFWSA-N    		 C[C@@H](C(O)=O)c1ccc(C2CCCCC2)c3ccccc13;
    C[C@H](c1ccc(c2c1cccc2)C3CCCCC3)C(=O)O;
    O=C(O)C(c2ccc(c1ccccc12)C3CCCCC3)C; CC(
    c1ccc(c2c1cccc2)C3CCCCC3)C(=O)O; C[CH](C
    (O)=O)c1ccc(C2CCCCC2)c3ccccc13    		 (2R)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid;
    (R)-Vedaprofen
    2651 27P
    CHEMBL14608
    ZINC000006096674    		 1 C19 H23 N O InChI=1S/C19H23NO/c1-2-6-
    17(7-3-1)16-18-8-10-19(11
    -9-18)21-15-14-20-12-4-5-
    13-20/h1-3,6-11H,4-5,12-1
    6H2;
    JQTXWEHBUDESJC-UHFFFAOYSA-N    		 O(c1ccc(cc1)Cc2ccccc2)CCN3CCCC3; c1ccc(c
    c1)Cc2ccc(cc2)OCCN3CCCC3; C1CCN(C1)CCOc2
    ccc(Cc3ccccc3)cc2    		 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine
    2652 27Q
    CHEMBL4544837
    ZINC000098208105    		 9 C16 H33 N2 O7 P InChI=1S/C16H33N2O7P/c1-4
    -5-6-7-8-10-17-13(19)9-11
    -18-15(21)14(20)16(2,3)12
    -25-26(22,23)24/h14,20H,4
    -12H2,1-3H3,(H,17,19)(H,1
    8,21)(H2,22,23,24)/t14-/m
    0/s1;
    QTSWMJJVYAHWSJ-AWEZNQCLSA-N    		 CCCCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P]
    (O)(O)=O; CCCCCCCNC(=O)CCNC(=O)[C@H](O)C
    (C)(C)CO[P](O)(O)=O; CCCCCCCNC(=O)CCNC(=
    O)C(C(C)(C)COP(=O)(O)O)O; O=P(OCC(C(O)C(
    =O)NCCC(=O)NCCCCCCC)(C)C)(O)O; CCCCCCCNC
    (=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O    		 N-heptyl-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
    2653 27R
    CHEMBL1077
    DB00963
    ZINC000002570817    		 1 C15 H12 Br N O3 InChI=1S/C15H12BrNO3/c16-
    11-6-4-9(5-7-11)15(20)12-
    3-1-2-10(14(12)17)8-13(18
    )19/h1-7H,8,17H2,(H,18,19
    );
    ZBPLOVFIXSTCRZ-UHFFFAOYSA-N    		 Nc1c(CC(O)=O)cccc1C(=O)c2ccc(Br)cc2; O=C
    (c1ccc(Br)cc1)c2cccc(c2N)CC(=O)O; c1cc(c
    (c(c1)C(=O)c2ccc(cc2)Br)N)CC(=O)O    		 [2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;
    Bromfenac
    2654 27S
    ZINC000095921187    		 1 C16 H23 N3 O5 S InChI=1S/C16H23N3O5S/c1-4
    -10(5-2)24-11-6-9(13(21)2
    2)7-16(12(11)18-8(3)20)14
    (23)19-15(17)25-16/h7,10-
    12H,4-6H2,1-3H3,(H,18,20)
    (H,21,22)(H2,17,19,23)/t1
    1-,12+,16-/m1/s1;
    YPLGHUGDNRYXJS-BFQNTYOBSA-N    		 CCC(CC)O[CH]1CC(=C[C]2(SC(=NC2=O)N)[CH]1
    NC(C)=O)C(O)=O; CCC(CC)O[C@@H]1CC(=C[C@@
    ]2(SC(=NC2=O)N)[C@H]1NC(C)=O)C(O)=O; CCC
    (CC)O[C@@H]1CC(=C[C@@]2([C@H]1NC(=O)C)C(
    =O)N=C(S2)N)C(=O)O; CCC(CC)OC1CC(=CC2(C1
    NC(=O)C)C(=O)N=C(S2)N)C(=O)O; O=C(O)C2=C
    C1(SC(=NC1=O)N)C(NC(=O)C)C(OC(CC)CC)C2    		 (5R,9R,10S)-10-(acetylamino)-2-amino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]deca-2,6-diene-7-carboxylic acid
    2655 27U
    CHEMBL1198147
    DB06942
    ZINC000039029430    		 1 C22 H26 N4 O2 InChI=1S/C22H26N4O2/c23-2
    1(24)18-11-8-17(9-12-18)1
    5-25-22(28)19-7-4-14-26(1
    9)20(27)13-10-16-5-2-1-3-
    6-16/h1-3,5-6,8-9,11-12,1
    9H,4,7,10,13-15H2,(H3,23,
    24)(H,25,28)/t19-/m0/s1;
    RNZKCCPFUWHBFY-IBGZPJMESA-N    		 c1ccc(cc1)CCC(=O)N2CCCC2C(=O)NCc3ccc(cc3
    )C(=N)N; [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H
    ]2CCCN2C(=O)CCc3ccccc3)\N; O=C(NCc1ccc(C
    (=[N@H])N)cc1)C3N(C(=O)CCc2ccccc2)CCC3;
    NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CCc3cc
    ccc3)cc1; NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN
    2C(=O)CCc3ccccc3)cc1    		 N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide
    2656 27V
    ZINC000095920508    		 1 C16 H23 N3 O5 S InChI=1S/C16H23N3O5S/c1-4
    -10(5-2)24-11-6-9(13(21)2
    2)7-16(12(11)18-8(3)20)14
    (23)19-15(17)25-16/h7,10-
    12H,4-6H2,1-3H3,(H,18,20)
    (H,21,22)(H2,17,19,23)/t1
    1-,12+,16+/m1/s1;
    YPLGHUGDNRYXJS-WQGACYEGSA-N    		 CCC(CC)OC1CC(=CC2(C1NC(=O)C)C(=O)NC(=N)S
    2)C(=O)O; [H]/N=C/1\NC(=O)[C@]2(S1)C=C(C
    [C@H]([C@@H]2NC(=O)C)OC(CC)CC)C(=O)O; O=
    C(O)C2=CC1(SC(=[N@H])NC1=O)C(NC(=O)C)C(O
    C(CC)CC)C2; CCC(CC)O[C@@H]1CC(=C[C@]2(SC
    (=N)NC2=O)[C@H]1NC(C)=O)C(O)=O; CCC(CC)O
    [CH]1CC(=C[C]2(SC(=N)NC2=O)[CH]1NC(C)=O)
    C(O)=O    		 (2E,5S,9R,10S)-10-(acetylamino)-2-imino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]dec-6-ene-7-carboxylic acid
    2657 27W 0 C10 H23 N O InChI=1S/C10H23NO/c1-5-8(
    4)10(12)9(11)6-7(2)3/h7-1
    0,12H,5-6,11H2,1-4H3/t8-,
    9+,10+/m1/s1;
    QINOKVMKRSAUFS-UTLUCORTSA-N    		 CC[CH](C)[CH](O)[CH](N)CC(C)C; CCC(C)C(C
    (CC(C)C)N)O; CC[C@@H](C)[C@@H]([C@H](CC(
    C)C)N)O; CC[C@@H](C)[C@H](O)[C@@H](N)CC(
    C)C; OC(C(CC)C)C(N)CC(C)C    		 (3R,4S,5S)-5-amino-3,7-dimethyloctan-4-ol
    2658 27X
    ZINC000095921277    		 2 C13 H12 N4 O3 InChI=1S/C13H12N4O3/c1-17
    -11-7(15)4-6(14)10-9(11)5
    (12(17)18)3-8(16-10)13(19
    )20-2/h3-4H,14-15H2,1-2H3;
    LBJXTHMUZLBEBR-UHFFFAOYSA-N    		 COC(=O)c1cc2C(=O)N(C)c3c(N)cc(N)c(n1)c23
    ; CN1c2c(cc(c3c2c(cc(n3)C(=O)OC)C1=O)N)N
    ; O=C(OC)c2nc1c(cc(N)c3c1c(c2)C(=O)N3C)N    		 AMMOSAMIDE 272
    2659 27Y
    CHEMBL3617029
    ZINC000021981788    		 3 C5 H4 Br N O2 InChI=1S/C5H4BrNO2/c6-3-1
    -4(8)5(9)7-2-3/h1-2,8H,(H
    ,7,9);
    KXBXUHWCODHRHK-UHFFFAOYSA-N    		 C1=C(C(=O)NC=C1Br)O; BrC1=CNC(=O)C(O)=C1
    ; OC1=CC(=CNC1=O)Br    		 5-bromo-3-hydroxypyridin-2(1H)-one
    2660 27Z
    CHEMBL2377813
    ZINC000095920772    		 1 C10 H11 N5 O3 S2 InChI=1S/C10H11N5O3S2/c11
    -8-7(9(12)16)19-10(15-8)1
    4-5-1-3-6(4-2-5)20(13,17)
    18/h1-4H,11H2,(H2,12,16)(
    H,14,15)(H2,13,17,18);
    NYEMVPGQXLAKEH-UHFFFAOYSA-N    		 NC(=O)c1sc(Nc2ccc(cc2)[S](N)(=O)=O)nc1N;
    c1cc(ccc1Nc2nc(c(s2)C(=O)N)N)S(=O)(=O)N
    ; O=S(=O)(N)c2ccc(Nc1nc(c(s1)C(=O)N)N)cc
    2    		 4-amino-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide
    2661 280
    CHEMBL190795
    ZINC000000158990    		 1 C5 H6 N2 O InChI=1S/C5H6N2O/c1-7-4-6
    -2-5(7)3-8/h2-4H,1H3;
    BNYKZFOZWZMEJD-UHFFFAOYSA-N    		 O=Cc1cncn1C; Cn1cncc1C=O 1-methyl-1H-imidazole-5-carbaldehyde
    2662 281
    ZINC000016052383    		 1 C20 H25 N4 O6 P S2 InChI=1S/C20H25N4O6PS2/c1
    -12(2)19(24-33(29,30)17-8
    -4-7-16-18(17)23-32-22-16
    )31(27,28)11-15(20(25)26)
    14-6-3-5-13(9-14)10-21/h3
    -9,12,15,19,24H,10-11,21H
    2,1-2H3,(H,25,26)(H,27,28
    )/t15-,19+/m0/s1;
    JQWWNMPDAALMKI-HNAYVOBHSA-N    		 O=C(O)C(c1cccc(c1)CN)CP(=O)(O)C(NS(=O)(=
    O)c2cccc3nsnc23)C(C)C; CC(C)[C@H](NS(=O)
    (=O)c1cccc2c1nsn2)[P@](=O)(C[C@@H](c3ccc
    c(c3)CN)C(=O)O)O; CC(C)[CH](N[S](=O)(=O)
    c1cccc2nsnc12)[P](O)(=O)C[CH](C(O)=O)c3c
    ccc(CN)c3; CC(C)[C@H](N[S](=O)(=O)c1cccc
    2nsnc12)[P@](O)(=O)C[C@H](C(O)=O)c3cccc(
    CN)c3; CC(C)C(NS(=O)(=O)c1cccc2c1nsn2)P(
    =O)(CC(c3cccc(c3)CN)C(=O)O)O    		 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(S)-{(1R)-1-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-METHYLPROPYL}(HYDROXY)PHOSPHORYL]PROPANOIC ACID
    2663 282
    ZINC000000403175    		 3 C6 H7 N O InChI=1S/C6H7NO/c1-8-6-3-
    2-4-7-5-6/h2-5H,1H3;
    UMJSCPRVCHMLSP-UHFFFAOYSA-N    		 COc1cccnc1; O(c1cccnc1)C 3-methoxypyridine
    2664 283
    CHEMBL243024
    DB06943
    ZINC000016052299    		 1 C14 H17 N O3 S2 InChI=1S/C14H17NO3S2/c1-2
    -3-10-18-12-4-6-14(7-5-12
    )20(16,17)15-9-8-13(19)11
    -15/h4-7,13,19H,8-11H2,1H
    3/t13-/m0/s1;
    BLIQFUCBRCDFAI-ZDUSSCGKSA-N    		 CC#CCOc1ccc(cc1)[S](=O)(=O)N2CC[CH](S)C2
    ; CC#CCOc1ccc(cc1)S(=O)(=O)N2CCC(C2)S; C
    C#CCOc1ccc(cc1)S(=O)(=O)[N@]2CC[C@@H](C2
    )S; CC#CCOc1ccc(cc1)[S](=O)(=O)N2CC[C@H]
    (S)C2; O=S(=O)(c1ccc(OCC#CC)cc1)N2CCC(S)
    C2    		 (3S)-1-{[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}PYRROLIDINE-3-THIOL
    2665 284
    ZINC000103523007    		 1 C6 H12 N2 InChI=1S/C6H12N2/c1-5-2-3
    -8-6(7)4-5/h4-5,8H,2-3,7H
    2,1H3/t5-/m0/s1;
    XSGKRRZSNPERQU-YFKPBYRVSA-N    		 C[CH]1CCNC(=C1)N; C[C@H]1CCNC(=C1)N; NC1
    =CC(C)CCN1; CC1CCNC(=C1)N    		 (4S)-4-methyl-1,4,5,6-tetrahydropyridin-2-amine
    2666 285
    ZINC000016052521    		 1 C6 H13 N O InChI=1S/C6H13NO/c1-4-5(2
    )8-6(3)7-4/h4-7H,1-3H3/t4
    -,5-,6-/m1/s1;
    KGOJHIRKYWXNFA-HSUXUTPPSA-N    		 C[C@@H]1N[C@H](C)[C@@H](C)O1; CC1C(OC(N1
    )C)C; C[CH]1N[CH](C)[CH](C)O1; CC1[C@H](
    O[C@@H](N1)C)C; O1C(C)C(NC1C)C    		 (2R,4R,5R)-2,4,5-trimethyl-1,3-oxazolidine
    2667 286
    ZINC000002558006    		 1 C8 H10 N InChI=1S/C8H10N/c1-3-8-6-
    4-5-7-9(8)2/h3-7H,1H2,2H3
    /q+1;
    DTJIKSRARSRPBU-UHFFFAOYSA-N    		 C[n+]1ccccc1C=C; C=C\c1[n+](cccc1)C 2-ethenyl-1-methylpyridinium
    2668 287
    CHEMBL252535
    ZINC000014974239    		 2 C25 H26 N6 O3 InChI=1S/C25H26N6O3/c1-15
    -10-11-19(24(32)30-34-4)1
    2-21(15)29-23-22-16(2)20(
    13-31(22)27-14-26-23)25(3
    3)28-17(3)18-8-6-5-7-9-18
    /h5-14,17H,1-4H3,(H,28,33
    )(H,30,32)(H,26,27,29)/t1
    7-/m0/s1;
    STNJCYKOXYBBIA-KRWDZBQOSA-N    		 CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N[C@@H
    ](C)c4ccccc4)c(C)c23)c1; Cc1ccc(cc1Nc2c3
    c(c(cn3ncn2)C(=O)NC(C)c4ccccc4)C)C(=O)NO
    C; Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)N[C@@
    H](C)c4ccccc4)C)C(=O)NOC; CONC(=O)c1ccc(
    C)c(Nc2ncnn3cc(C(=O)N[CH](C)c4ccccc4)c(C
    )c23)c1; O=C(NOC)c1cc(c(cc1)C)Nc2ncnn3c2
    c(c(c3)C(=O)NC(c4ccccc4)C)C    		 4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
    2669 288
    DB03288
    ZINC000053683779    		 4 C18 H24 Cl N3 O3 InChI=1S/C18H24ClN3O3/c19
    -13-5-6-15-12(9-13)10-16(
    21-15)18(25)20-11-17(24)2
    2(7-8-23)14-3-1-2-4-14/h5
    -6,9-10,14,17,21,23-24H,1
    -4,7-8,11H2,(H,20,25)/t17
    -/m1/s1;
    VXABTOCIIZSEPD-QGZVFWFLSA-N    		 Clc1cc2c(cc1)nc(c2)C(=O)NCC(O)N(C3CCCC3)
    CCO; OCCN([CH](O)CNC(=O)c1[nH]c2ccc(Cl)c
    c2c1)C3CCCC3; OCCN([C@H](O)CNC(=O)c1[nH]
    c2ccc(Cl)cc2c1)C3CCCC3; c1cc2c(cc1Cl)cc(
    [nH]2)C(=O)NCC(N(CCO)C3CCCC3)O    		 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID{[CYCLOPENTYL-(2-HYDROXY-ETHYL)-CARBAMOYL]-METHYL}-AMIDE
    2670 289
    ZINC000016052531    		 41 C7 H14 O7 InChI=1S/C7H14O7/c8-1-2(9
    )6-4(11)3(10)5(12)7(13)14
    -6/h2-13H,1H2/t2-,3+,4+,5
    +,6-,7+/m1/s1;
    BGWQRWREUZVRGI-QTNLNCNHSA-N    		 C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H]
    (O1)O)O)O)O)O)O; OC[C@@H](O)[C@H]1O[C@H]
    (O)[C@@H](O)[C@@H](O)[C@@H]1O; C(C(C1C(C
    (C(C(O1)O)O)O)O)O)O; OC[CH](O)[CH]1O[CH]
    (O)[CH](O)[CH](O)[CH]1O; OC1C(O)C(OC(O)C
    1O)C(O)CO    		 D-glycero-alpha-D-manno-heptopyranose;
    D-glycero-alpha-D-manno-heptose;
    D-glycero-D-manno-heptose;
    D-glycero-manno-heptose
    2671 28A
    ZINC000095921338    		 1 C12 H11 N O3 InChI=1S/C12H11NO3/c1-16-
    9-4-2-3-8(7-9)10-5-6-11(1
    4)12(15)13-10/h2-4,6-7,14
    H,5H2,1H3;
    UGMJNFNGAUVDRE-UHFFFAOYSA-N    		 O=C2N=C(c1cccc(OC)c1)CC=C2O; COc1cccc(c1
    )C2=NC(=O)C(=CC2)O    		 3-hydroxy-6-(3-methoxyphenyl)pyridin-2(5H)-one
    2672 28B
    ZINC000095921365    		 1 C12 H8 N2 O2 InChI=1S/C12H8N2O2/c13-6-
    8-2-1-3-9(4-8)10-5-11(15)
    12(16)14-7-10/h1-5,7,15H,
    (H,14,16);
    IRHCHFJUGCVFNF-UHFFFAOYSA-N    		 c1cc(cc(c1)C2=CNC(=O)C(=C2)O)C#N; OC1=CC
    (=CNC1=O)c2cccc(c2)C#N; O=C2C(O)=CC(c1cc
    cc(C#N)c1)=CN2    		 3-(5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl)benzonitrile
    2673 28C
    CHEMBL3238252
    ZINC000098208107    		 2 C14 H15 N5 O InChI=1S/C14H15N5O/c1-10-
    8-13(14-17-16-9-19(14)18-
    10)15-7-6-11-2-4-12(20)5-
    3-11/h2-5,8-9,15,20H,6-7H
    2,1H3;
    IRYZTIMDNVDWKI-UHFFFAOYSA-N    		 Cc1cc(NCCc2ccc(O)cc2)c3nncn3n1; n1nc2c(c
    c(nn2c1)C)NCCc3ccc(O)cc3; Cc1cc(c2nncn2n
    1)NCCc3ccc(cc3)O    		 4-{2-[(6-methyl[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]ethyl}phenol
    2674 28D 1 C21 H18 N6 O3 InChI=1S/C21H18N6O3/c1-28
    -18-8-14(9-19(29-2)21(18)
    30-3)20-16-7-13(4-5-17(16
    )25-26-20)6-15(10-22)27-1
    2-23-11-24-27/h4-9,11-12H
    ,1-3H3,(H,25,26);
    KVQZHZNPPJMLLH-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)c2n[nH]c3ccc(C=C(C#N)n
    4cncn4)cc23; COc1cc(cc(c1OC)OC)c2c3cc(cc
    c3[nH]n2)C=C(C#N)n4cncn4; COc1cc(cc(OC)c
    1OC)c2n[nH]c3ccc(\C=C(\C#N)n4cncn4)cc23;
    N#C/C(n1ncnc1)=C/c2cc3c(cc2)nnc3c4cc(OC
    )c(OC)c(OC)c4    		 (2Z)-2-(1H-1,2,4-triazol-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enenitrile
    2675 28E
    CHEMBL583912
    DB12039
    ZINC000000119988    		 13 C15 H14 O6 InChI=1S/C15H14O6/c16-8-4
    -11(18)9-6-13(20)15(21-14
    (9)5-8)7-1-2-10(17)12(19)
    3-7/h1-5,13,15-20H,6H2/t1
    3-,15-/m1/s1;
    PFTAWBLQPZVEMU-UKRRQHHQSA-N    		 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)
    O)O)O)O; c1cc(c(cc1C2C(Cc3c(cc(cc3O2)O)O
    )O)O)O; Oc1ccc(cc1O)C3Oc2cc(O)cc(O)c2CC3
    O; O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(
    O)c(O)c3; O[CH]1Cc2c(O)cc(O)cc2O[CH]1c3c
    cc(O)c(O)c3    		 (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;
    Epicatechin
    2676 28F
    ZINC000069063309    		 1 C18 H20 N6 O3 S InChI=1S/C18H20N6O3S/c1-2
    -21-17(25)24-18-22-14-5-1
    3(12-6-19-10-20-7-12)15(2
    3-16(14)28-18)27-9-11-3-4
    -26-8-11/h5-7,10-11H,2-4,
    8-9H2,1H3,(H2,21,22,24,25
    )/t11-/m1/s1;
    GVEJQEIIQCQRCC-LLVKDONJSA-N    		 CCNC(=O)Nc1nc2cc(c(nc2s1)OC[C@@H]3CCOC3)
    c4cncnc4; CCNC(=O)Nc1sc2nc(OC[CH]3CCOC3)
    c(cc2n1)c4cncnc4; CCNC(=O)Nc1sc2nc(OC[C@
    @H]3CCOC3)c(cc2n1)c4cncnc4; O=C(NCC)Nc1n
    c2cc(c(nc2s1)OCC3CCOC3)c4cncnc4; CCNC(=O
    )Nc1nc2cc(c(nc2s1)OCC3CCOC3)c4cncnc4    		 1-ethyl-3-{6-(pyrimidin-5-yl)-5-[(3R)-tetrahydrofuran-3-ylmethoxy][1,3]thiazolo[5,4-b]pyridin-2-yl}urea
    2677 28G
    CHEMBL3263587
    ZINC000069063501    		 1 C21 H24 N6 O3 S InChI=1S/C21H24N6O3S/c1-2
    -5-23-20(28)26-21-24-17-1
    3-16(15-4-3-6-22-14-15)18
    (25-19(17)31-21)30-12-9-2
    7-7-10-29-11-8-27/h2-4,6,
    13-14H,1,5,7-12H2,(H2,23,
    24,26,28);
    AQPJGKCFASTZAW-UHFFFAOYSA-N    		 C=CCNC(=O)Nc1sc2nc(OCCN3CCOCC3)c(cc2n1)c
    4cccnc4; C=CCNC(=O)Nc1nc2cc(c(nc2s1)OCCN
    3CCOCC3)c4cccnc4; O=C(NC\C=C)Nc1nc2cc(c(
    nc2s1)OCCN3CCOCC3)c4cccnc4    		 1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]thiazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea
    2678 28H 0 C7 H14 O3 InChI=1S/C7H14O3/c1-4(2)6
    (8)5(3)7(9)10/h4-6,8H,1-3
    H3,(H,9,10)/t5-,6-/m1/s1;
    ICRIJRMABYUYBG-PHDIDXHHSA-N    		 CC(C)C(C(C)C(=O)O)O; C[C@H]([C@@H](C(C)C
    )O)C(=O)O; CC(C)[C@@H](O)[C@@H](C)C(O)=O
    ; O=C(O)C(C)C(O)C(C)C; CC(C)[CH](O)[CH](
    C)C(O)=O    		 (2R,3R)-3-hydroxy-2,4-dimethylpentanoic acid
    2679 28I
    CHEMBL4216516    		 1 C16 H21 N7 O2 InChI=1S/C16H21N7O2/c17-1
    3-12(15(24)22-16(18)19)20
    -11(10-5-8-25-9-10)14(21-
    13)23-6-3-1-2-4-7-23/h5,8
    -9H,1-4,6-7H2,(H2,17,21)(
    H4,18,19,22,24);
    XTKNHHMMUHAGKV-UHFFFAOYSA-N    		 [H]/N=C(\N)/NC(=O)c1c(nc(c(n1)c2ccoc2)N3
    CCCCCC3)N; c1cocc1c2c(nc(c(n2)C(=O)NC(=N
    )N)N)N3CCCCCC3; NC(=N)NC(=O)c1nc(c2cocc2
    )c(nc1N)N3CCCCCC3    		 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-3-yl)pyrazine-2-carboxamide
    2680 28J
    CHEMBL4239366
    ZINC000000388314    		 0 C6 H13 N O2 InChI=1S/C6H13NO2/c1-3-4(
    2)5(7)6(8)9/h4-5H,3,7H2,1
    -2H3,(H,8,9)/t4-,5+/m0/s1;
    AGPKZVBTJJNPAG-CRCLSJGQSA-N    		 CC[C@H](C)[C@@H](N)C(O)=O; CCC(C)C(C(=O)
    O)N; CC[CH](C)[CH](N)C(O)=O; O=C(O)C(N)C
    (C)CC; CC[C@H](C)[C@H](C(=O)O)N    		 D-alloisoleucine
    2681 28K 0 C7 H10 O4 InChI=1S/C7H10O4/c1-5(8)7
    (4-11-7)3-2-6(9)10/h2-3,5
    ,8H,4H2,1H3,(H,9,10)/b3-2
    +/t5?,7-/m0/s1;
    CNIDXLQTSZGEDS-CKNBPPIJSA-N    		 CC(C1(CO1)C=CC(=O)O)O; C[C@@H]([C@@]1(CO
    1)/C=C/C(=O)O)O; C[CH](O)[C]1(CO1)C=CC(O
    )=O; C[C@@H](O)[C@@]1(CO1)/C=C/C(O)=O; O
    =C(O)\C=C\C1(OC1)C(O)C    		 (2E)-3-{(2S)-2-[(1R)-1-hydroxyethyl]oxiran-2-yl}prop-2-enoic acid
    2682 28L
    ZINC000098208109    		 2 C27 H29 N3 O5 S InChI=1S/C27H29N3O5S/c1-2
    7(2,3)22-14-20(19-11-12-2
    3(34-4)29-26(19)31)24-21(
    25(22)35-5)13-17(15-28-24
    )16-7-9-18(10-8-16)30-36(
    6,32)33/h7-11,13-15,30H,1
    2H2,1-6H3;
    WIFOHKJFYGHEDH-UHFFFAOYSA-N    		 COC1=NC(=O)C(=CC1)c2cc(c(OC)c3cc(cnc23)c
    4ccc(N[S](C)(=O)=O)cc4)C(C)(C)C; CC(C)(C
    )c1cc(c2c(c1OC)cc(cn2)c3ccc(cc3)NS(=O)(=
    O)C)C4=CCC(=NC4=O)OC; O=C4N=C(OC)CC=C4c3
    cc(c(OC)c2c3ncc(c1ccc(NS(=O)(=O)C)cc1)c2
    )C(C)(C)C    		 N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide
    2683 28M
    CHEMBL3121640
    ZINC000098208110    		 2 C25 H32 N4 O4 S InChI=1S/C25H32N4O4S/c1-2
    5(2,3)21-12-19(18-7-6-9-2
    6-24(18)30)22-20(23(21)33
    -4)11-17(14-27-22)29-10-8
    -16(15-29)13-28-34(5,31)3
    2/h6-7,9,11-12,14,16,28H,
    8,10,13,15H2,1-5H3,(H,26,
    30)/t16-/m1/s1;
    QFGZCAFYEYRDGG-MRXNPFEDSA-N    		 CC(C)(C)c1cc(c2c(c1OC)cc(cn2)N3CCC(C3)CN
    S(=O)(=O)C)C4=CC=CNC4=O; COc1c2cc(cnc2c(
    cc1C(C)(C)C)C3=CC=CNC3=O)N4CC[C@H](CN[S]
    (C)(=O)=O)C4; O=C1NC=CC=C1c3c2ncc(cc2c(O
    C)c(c3)C(C)(C)C)N4CCC(C4)CNS(=O)(=O)C; C
    Oc1c2cc(cnc2c(cc1C(C)(C)C)C3=CC=CNC3=O)N
    4CC[CH](CN[S](C)(=O)=O)C4; CC(C)(C)c1cc(
    c2c(c1OC)cc(cn2)N3CC[C@@H](C3)CNS(=O)(=O
    )C)C4=CC=CNC4=O    		 N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide
    2684 28N
    CHEMBL507122
    ZINC000000007253    		 1 C9 H5 Br N2 O3 InChI=1S/C9H5BrN2O3/c10-5
    -1-2-7-6(3-5)12-8(4-14-7)
    11-15-9(12)13/h1-3H,4H2;
    MUDRLQRJCGJJTB-UHFFFAOYSA-N    		 Brc2ccc1OCC3=NOC(=O)N3c1c2; c1cc2c(cc1Br
    )N3C(=NOC3=O)CO2; Brc1ccc2OCC3=NOC(=O)N3
    c2c1    		 8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one
    2685 28O
    CHEMBL2324313
    ZINC000095581193    		 2 C16 H19 N O2 InChI=1S/C16H19NO2/c1-16(
    2,3)13-10-11(7-8-14(13)19
    -4)12-6-5-9-17-15(12)18/h
    5-10H,1-4H3,(H,17,18);
    JFZKILSPVGSTPQ-UHFFFAOYSA-N    		 O=C2C(c1cc(c(OC)cc1)C(C)(C)C)=CC=CN2; CO
    c1ccc(cc1C(C)(C)C)C2=CC=CNC2=O; CC(C)(C)
    c1cc(ccc1OC)C2=CC=CNC2=O    		 3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one
    2686 28P
    CHEMBL112671
    ZINC000001544408    		 2 C20 H25 N O3 InChI=1S/C20H25NO3/c1-21(
    14-12-20(22)23)13-5-15-24
    -19-10-8-18(9-11-19)16-17
    -6-3-2-4-7-17/h2-4,6-11H,
    5,12-16H2,1H3,(H,22,23);
    HSXNVULMYZGNGF-UHFFFAOYSA-N    		 O=C(O)CCN(C)CCCOc1ccc(cc1)Cc2ccccc2; C[N
    @@](CCCOc1ccc(cc1)Cc2ccccc2)CCC(=O)O; CN
    (CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O; CN(CC
    COc1ccc(cc1)Cc2ccccc2)CCC(=O)O    		 N-[3-(4-benzylphenoxy)propyl]-N-methyl-beta-alanine
    2687 28Q
    CHEMBL2431456
    ZINC000095920968    		 2 C25 H30 N2 O4 S InChI=1S/C25H30N2O4S/c1-2
    5(2,3)22-16-19(21-7-6-14-
    26-24(21)28)15-18(23(22)3
    1-4)11-8-17-9-12-20(13-10
    -17)27-32(5,29)30/h6-7,9-
    10,12-16,27H,8,11H2,1-5H3
    ,(H,26,28);
    VQCSFAUVYAVXEJ-UHFFFAOYSA-N    		 CC(C)(C)c1cc(cc(c1OC)CCc2ccc(cc2)NS(=O)(
    =O)C)C3=CC=CNC3=O; COc1c(CCc2ccc(N[S](C)
    (=O)=O)cc2)cc(cc1C(C)(C)C)C3=CC=CNC3=O;
    O=C3C(c1cc(c(OC)c(c1)CCc2ccc(NS(=O)(=O)C
    )cc2)C(C)(C)C)=CC=CN3    		 N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide
    2688 28R
    CHEMBL2431464
    ZINC000095920967    		 2 C24 H25 N3 O5 S InChI=1S/C24H25N3O5S/c1-2
    4(2,3)18-12-14(16-7-6-10-
    25-22(16)28)11-17(21(18)3
    1-4)23-26-19-13-15(27-33(
    5,29)30)8-9-20(19)32-23/h
    6-13,27H,1-5H3,(H,25,28);
    OCGFAZQFHNUKAT-UHFFFAOYSA-N    		 O=C1NC=CC=C1c4cc(c2nc3cc(ccc3o2)NS(=O)(=
    O)C)c(OC)c(c4)C(C)(C)C; CC(C)(C)c1cc(cc(
    c1OC)c2nc3cc(ccc3o2)NS(=O)(=O)C)C4=CC=CN
    C4=O; COc1c(cc(cc1C(C)(C)C)C2=CC=CNC2=O)
    c3oc4ccc(N[S](C)(=O)=O)cc4n3    		 N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide
    2689 28S
    CHEMBL494325
    ZINC000001766166    		 2 C11 H10 Br N3 InChI=1S/C11H10BrN3/c1-2-
    5-13-11-9-6-8(12)3-4-10(9
    )14-7-15-11/h2-4,6-7H,1,5
    H2,(H,13,14,15);
    BCPOLXUSCUFDGE-UHFFFAOYSA-N    		 Brc2cc1c(ncnc1NC\C=C)cc2; C=CCNc1c2cc(cc
    c2ncn1)Br; Brc1ccc2ncnc(NCC=C)c2c1    		 6-bromo-N-(prop-2-en-1-yl)quinazolin-4-amine;
    SMER28
    2690 28T
    ZINC000098208111    		 5 C13 H20 N2 O4 InChI=1S/C13H20N2O4/c16-1
    1(9-3-1-7-14-9)5-6-12(17)
    15-8-2-4-10(15)13(18)19/h
    9-10,14H,1-8H2,(H,18,19)/
    t9-,10-/m0/s1;
    FCVBOVVXXBUFFZ-UWVGGRQHSA-N    		 OC(=O)[CH]1CCCN1C(=O)CCC(=O)[CH]2CCCN2;
    O=C(N1C(C(=O)O)CCC1)CCC(=O)C2NCCC2; OC(=
    O)[C@@H]1CCCN1C(=O)CCC(=O)[C@@H]2CCCN2;
    C1CC(NC1)C(=O)CCC(=O)N2CCCC2C(=O)O; C1C[
    C@H](NC1)C(=O)CCC(=O)N2CCC[C@H]2C(=O)O    		 1-{4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl}-L-proline
    2691 28U
    ZINC000002040970    		 1 C15 H26 O InChI=1S/C15H26O/c1-6-15(
    5,16)12-8-11-14(4)10-7-9-
    13(2)3/h6,9,11,16H,1,7-8,
    10,12H2,2-5H3/b14-11+/t15
    -/m0/s1;
    FQTLCLSUCSAZDY-GOFCXVBSSA-N    		 CC(C)=CCCC(C)=CCC[C](C)(O)C=C; CC(=CCCC(
    =CCCC(C)(C=C)O)C)C; CC(=CCCC(=CCC[C@](C)
    (C=C)O)C)C; OC(/C=C)(CC/C=C(/CC/C=C(\C)C
    )C)C; CC(C)=CCCC(/C)=C/CC[C@@](C)(O)C=C    		 (3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol;
    trans-Nerolidol
    2692 28V
    CHEMBL2431466
    ZINC000095920965    		 2 C24 H27 N3 O4 S InChI=1S/C24H27N3O4S/c1-2
    4(2,3)21-15-18(20-12-13-2
    5-26-23(20)28)14-17(22(21
    )31-4)9-6-16-7-10-19(11-8
    -16)27-32(5,29)30/h6-15,2
    7H,1-5H3,(H,26,28)/b9-6+;
    UDTIOWUJACSSAD-RMKNXTFCSA-N    		 O=S(=O)(Nc1ccc(cc1)\C=C\c2cc(cc(c2OC)C(C
    )(C)C)C=3C(=O)NN=CC=3)C; COc1c(C=Cc2ccc(
    N[S](C)(=O)=O)cc2)cc(cc1C(C)(C)C)C3=CC=N
    NC3=O; CC(C)(C)c1cc(cc(c1OC)/C=C/c2ccc(c
    c2)NS(=O)(=O)C)C3=CC=NNC3=O; CC(C)(C)c1c
    c(cc(c1OC)C=Cc2ccc(cc2)NS(=O)(=O)C)C3=CC
    =NNC3=O; COc1c(/C=C/c2ccc(N[S](C)(=O)=O)
    cc2)cc(cc1C(C)(C)C)C3=CC=NNC3=O    		 N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamide
    2693 28W
    ZINC000098208113    		 2 C24 H28 Cl N5 O5 InChI=1S/C24H28ClN5O5/c1-
    13(2)10-18(22(31)29-34)28
    -20(23(32)26-12-14-6-4-3-
    5-7-14)19-16-9-8-15(25)11
    -17(16)27-21(19)24(33)30-
    35/h3-9,11,13,18,20,27-28
    ,34-35H,10,12H2,1-2H3,(H,
    26,32)(H,29,31)(H,30,33)/
    t18-,20+/m0/s1;
    VRQFWSWBTGHUMK-AZUAARDMSA-N    		 O=C(NO)C(NC(c2c1ccc(Cl)cc1nc2C(=O)NO)C(=
    O)NCc3ccccc3)CC(C)C; CC(C)CC(C(=O)NO)NC(
    c1c2ccc(cc2[nH]c1C(=O)NO)Cl)C(=O)NCc3ccc
    cc3; CC(C)C[CH](N[CH](C(=O)NCc1ccccc1)c2
    c([nH]c3cc(Cl)ccc23)C(=O)NO)C(=O)NO; CC(
    C)C[C@H](N[C@@H](C(=O)NCc1ccccc1)c2c([nH
    ]c3cc(Cl)ccc23)C(=O)NO)C(=O)NO; CC(C)C[C
    @@H](C(=O)NO)NC(c1c2ccc(cc2[nH]c1C(=O)NO
    )Cl)C(=O)NCc3ccccc3    		 3-[(1R)-2-(benzylamino)-1-{[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl]-6-chloro-N-hydroxy-1H-indole-2-carboxamide
    2694 28X
    ZINC000098208114    		 0 C8 H18 N O8 P InChI=1S/C8H18NO8P/c1-5(7
    (9)8(12)13)17-18(14,15)16
    -3-2-6(11)4-10/h5-7,10-11
    H,2-4,9H2,1H3,(H,12,13)(H
    ,14,15)/t5-,6-,7+/m1/s1;
    ANWNUXMSYHAJDP-QYNIQEEDSA-N    		 O=C(O)C(N)C(OP(=O)(OCCC(O)CO)O)C; CC(C(C
    (=O)O)N)OP(=O)(O)OCCC(CO)O; C[C@H]([C@@H
    ](C(=O)O)N)OP(=O)(O)OCC[C@H](CO)O; C[C@@
    H](O[P](O)(=O)OCC[C@@H](O)CO)[C@H](N)C(O
    )=O; C[CH](O[P](O)(=O)OCC[CH](O)CO)[CH](
    N)C(O)=O    		 O-[(R)-{[(3R)-3,4-dihydroxybutyl]oxy}(hydroxy)phosphoryl]-L-threonine
    2695 28Y 3 C7 H5 N5 O InChI=1S/C7H5N5O/c13-6-4-
    5(10-3-9-4)12-2-1-8-7(12)
    11-6/h1-3H,(H,9,10)(H,8,1
    1,13);
    OSXKHFTZRHDUJN-UHFFFAOYSA-N    		 O=C3c1c(ncn1)n2c(ncc2)N3; O=C1Nc2nccn2c3
    nc[nH]c13; c1cn-2c(n1)NC(=O)c3c2nc[nH]3    		 3H-imidazo[2,1-b]purin-4(5H)-one;
    N2,3-ethenoguanine
    2696 28Z
    ZINC000062613328    		 1 C24 H26 N8 O9 InChI=1S/C24H26N8O9/c25-2
    4-31-19-18(21(37)32-24)28
    -13(10-27-19)9-26-12-3-1-
    11(2-4-12)20(36)30-15(23(
    40)41)5-7-16(33)29-14(22(
    38)39)6-8-17(34)35/h1-4,1
    0,14-15,26H,5-9H2,(H,29,3
    3)(H,30,36)(H,34,35)(H,38
    ,39)(H,40,41)(H3,25,27,31
    ,32,37)/t14-,15-/m0/s1;
    SDUHYPXROSSGGK-GJZGRUSLSA-N    		 NC1=Nc2ncc(CNc3ccc(cc3)C(=O)N[CH](CCC(=O
    )N[CH](CCC(O)=O)C(O)=O)C(O)=O)nc2C(=O)N1
    ; NC1=Nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CC
    C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)nc2C
    (=O)N1; c1cc(ccc1C(=O)NC(CCC(=O)NC(CCC(=
    O)O)C(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)NC(=
    N3)N; O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)c1c
    cc(cc1)NCc3nc2c(N=C(N)NC2=O)nc3)CCC(=O)O
    ; c1cc(ccc1C(=O)N[C@@H](CCC(=O)N[C@@H](C
    CC(=O)O)C(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)
    NC(=N3)N    		 N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-glutamic acid
    2697 290
    ZINC000013547936    		 2 C6 H6 N4 O InChI=1S/C6H6N4O/c1-3-4-5
    (8-2-7-4)10-6(11)9-3/h2H,
    1H3,(H2,7,8,9,10,11);
    PTQIZCPBAIYYII-UHFFFAOYSA-N    		 CC1=NC(=O)Nc2[nH]cnc12; CC1=NC(=O)Nc2c1n
    c[nH]2; O=C2N=C(c1ncnc1N2)C    		 6-methyl-3,9-dihydro-2H-purin-2-one
    2698 291
    ZINC000016052533    		 3 C11 H19 N O8 InChI=1S/C11H19NO8/c1-2-3
    -18-10-8(16)6(14)7(15)9(2
    0-10)5(13)4-19-11(12)17/h
    2,5-10,13-16H,1,3-4H2,(H2
    ,12,17)/t5-,6-,7-,8-,9+,1
    0-/m0/s1;
    JSAVYXHOFSIYSH-UCKHGQTESA-N    		 NC(=O)OC[CH](O)[CH]1O[CH](OCC=C)[CH](O)[
    CH](O)[CH]1O; C=CCOC1C(C(C(C(O1)C(COC(=O
    )N)O)O)O)O; O=C(OCC(O)C1OC(OC/C=C)C(O)C(
    O)C1O)N; NC(=O)OC[C@H](O)[C@H]1O[C@H](OC
    C=C)[C@@H](O)[C@@H](O)[C@@H]1O; C=CCO[C@
    @H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO
    C(=O)N)O)O)O)O    		 prop-2-en-1-yl 7-O-carbamoyl-L-glycero-alpha-D-manno-heptopyranoside;
    prop-2-en-1-yl 7-O-carbamoyl-L-glycero-alpha-D-manno-heptoside;
    prop-2-en-1-yl 7-O-carbamoyl-L-glycero-D-manno-heptoside;
    prop-2-en-1-yl 7-O-carbamoyl-L-glycero-manno-heptoside
    2699 292
    CHEMBL115220
    DB06944    		 2 C18 H17 N3 O InChI=1S/C18H17N3O/c22-18
    (19-17-11-16(20-21-17)14-
    7-8-14)10-12-5-6-13-3-1-2
    -4-15(13)9-12/h1-6,9,11,1
    4H,7-8,10H2,(H2,19,20,21,
    22);
    RIGZCVNCFXYBEG-UHFFFAOYSA-N    		 O=C(Nc1cc(nn1)C2CC2)Cc4cc3ccccc3cc4; c1c
    cc2cc(ccc2c1)CC(=O)Nc3cc(n[nH]3)C4CC4; O
    =C(Cc1ccc2ccccc2c1)Nc3[nH]nc(c3)C4CC4    		 N-(3-CYCLOPROPYL-1H-PYRAZOL-5-YL)-2-(2-NAPHTHYL)ACETAMIDE;
    PNU-292137 INHIBITOR
    2700 293 3 C7 H14 O6 InChI=1S/C7H14O6/c8-2-4(1
    0)7-6(12)3(9)1-5(11)13-7/
    h3-12H,1-2H2/t3-,4+,5+,6+
    ,7-/m1/s1;
    XKBYYTRLKVABMB-PFCGLBSHSA-N    		 OC[CH](O)[CH]1O[CH](O)C[CH](O)[CH]1O; OC
    [C@H](O)[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1
    O; OC1C(OC(O)CC1O)C(O)CO; C1C(C(C(OC1O)C
    (CO)O)O)O; C1[C@H]([C@@H]([C@H](O[C@@H]1
    O)[C@H](CO)O)O)O    		 2-deoxy-beta-L-galacto-heptopyranose;
    (2S,4R,5S,6R)-6-((S)-1,2-dihydroxyethyl)tetrahydro-2H-pyran-2,4,5-triol;
    2-deoxy-L-glycero-D-manno-heptose;
    2-deoxy-beta-L-galacto-heptose;
    2-deoxy-L-galacto-heptose;
    2-deoxy-galacto-heptose
    2701 294
    CHEMBL1229868
    DB06945
    ZINC000024177188    		 2 C19 H18 F3 N O6 S InChI=1S/C19H18F3NO6S/c20
    -19(21,22)13-1-3-14(4-2-1
    3)29-15-5-7-16(8-6-15)30(
    26,27)18(17(24)23-25)9-11
    -28-12-10-18/h1-8,25H,9-1
    2H2,(H,23,24);
    FOSWRYKPHVPIDJ-UHFFFAOYSA-N    		 c1cc(ccc1C(F)(F)F)Oc2ccc(cc2)S(=O)(=O)C3
    (CCOCC3)C(=O)NO; O=S(=O)(c2ccc(Oc1ccc(cc
    1)C(F)(F)F)cc2)C3(C(=O)NO)CCOCC3; ONC(=O
    )C1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccc(cc3)C
    (F)(F)F)cc2    		 N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide
    2702 295
    DB06946    		 1 C9 H9 F O4 InChI=1S/C9H9FO4/c10-6-3-
    1-5(2-4-6)7(11)8(12)9(13)
    14/h1-4,7-8,11-12H,(H,13,
    14)/t7-,8-/m0/s1;
    DWYLYIVEFVSGCP-YUMQZZPRSA-N    		 c1cc(ccc1C(C(C(=O)O)O)O)F; c1cc(ccc1[C@@
    H]([C@@H](C(=O)O)O)O)F; O[C@@H]([C@@H](O
    )c1ccc(F)cc1)C(O)=O; O[CH]([CH](O)c1ccc(
    F)cc1)C(O)=O; Fc1ccc(cc1)C(O)C(O)C(=O)O    		 (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid
    2703 296
    CHEMBL255510
    ZINC000016052537    		 3 C10 H11 F2 N O3 InChI=1S/C10H11F2NO3/c1-1
    6-7-4-2-6(3-5-7)8(13)10(1
    1,12)9(14)15/h2-5,8H,13H2
    ,1H3,(H,14,15)/t8-/m1/s1;
    LSCGPDBHPYAPAB-MRVPVSSYSA-N    		 COc1ccc(cc1)[C@@H](N)C(F)(F)C(O)=O; COc1
    ccc(cc1)[C@H](C(C(=O)O)(F)F)N; O=C(O)C(F
    )(F)C(c1ccc(OC)cc1)N; COc1ccc(cc1)C(C(C(
    =O)O)(F)F)N; COc1ccc(cc1)[CH](N)C(F)(F)C
    (O)=O    		 (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoic acid
    2704 297
    CHEMBL69590
    ZINC000001685531    		 2 C12 H28 N2 InChI=1S/C12H28N2/c13-11-
    9-7-5-3-1-2-4-6-8-10-12-1
    4/h1-14H2;
    QFTYSVGGYOXFRQ-UHFFFAOYSA-N    		 NCCCCCCCCCCCCN; C(CCCCCCN)CCCCCN dodecane-1,12-diamine
    2705 298 2 C12 H20 N2 InChI=1S/C12H20N2/c1-3-5-
    9-13-11-7-8-12-14-10-6-4-
    2/h3-6,9-10H,7-8,11-12H2,
    1-2H3/b5-3-,6-4+,13-9+,14
    -10?;
    GWPFNFBITHRYML-AQVGAVBMSA-N    		 C\C=C\C=NCCCCN=C\C=C/C; N(=C\C=C\C)\CCCC
    /N=C/C=C\C; CC=CC=NCCCCN=CC=CC; C\C=C\C=
    NCCCC/N=C/C=C\C    		 N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(2E)-but-2-en-1-ylidene]butane-1,4-diamine
    2706 299
    CHEMBL421138
    DB03828
    ZINC000012503945    		 1 C9 H9 O6 P InChI=1S/C9H9O6P/c1-6-2-7
    (4-10)9(8(3-6)5-11)15-16(
    12,13)14/h2-5H,1H3,(H2,12
    ,13,14);
    NAYNUXXSJZLKPW-UHFFFAOYSA-N    		 Cc1cc(c(c(c1)C=O)OP(=O)(O)O)C=O; O=P(Oc1
    c(cc(cc1C=O)C)C=O)(O)O; Cc1cc(C=O)c(O[P]
    (O)(O)=O)c(C=O)c1    		 2,6-DIFORMYL-4-METHYLPHENYL DIHYDROGEN PHOSPHATE;
    RU78299
    2707 29A
    CHEMBL1738710
    ZINC000038240313    		 1 C21 H18 Cl F2 N3 O4 InChI=1S/C21H18ClF2N3O4/c
    1-12-2-3-13(19(29)25-6-7-
    28)8-17(12)27-11-26-20(18
    (22)21(27)30)31-10-14-4-5
    -15(23)9-16(14)24/h2-5,8-
    9,11,28H,6-7,10H2,1H3,(H,
    25,29);
    XIPYKUQAZQIESI-UHFFFAOYSA-N    		 Cc1ccc(cc1N2C=NC(=C(C2=O)Cl)OCc3ccc(cc3F
    )F)C(=O)NCCO; Cc1ccc(cc1N2C=NC(=C(Cl)C2=
    O)OCc3ccc(F)cc3F)C(=O)NCCO; Fc1ccc(c(F)c
    1)COC=3N=CN(c2c(ccc(C(=O)NCCO)c2)C)C(=O)
    C=3Cl    		 3-{5-chloro-4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin-1(6H)-yl}-N-(2-hydroxyethyl)-4-methylbenzamide
    2708 29B 1 C14 H10 F N3 InChI=1S/C14H10FN3/c15-12
    -3-1-10(2-4-12)13-9-17-18
    -14(13)11-5-7-16-8-6-11/h
    1-9H,(H,17,18);
    UCYCFYFNBWRJIL-UHFFFAOYSA-N    		 Fc1ccc(cc1)c2c[nH]nc2c3ccncc3; Fc3ccc(c2
    cnnc2c1ccncc1)cc3; c1cc(ccc1c2c[nH]nc2c3
    ccncc3)F    		 4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
    2709 29C
    ZINC000032786975    		 1 C29 H33 N9 O12 InChI=1S/C29H33N9O12/c30-
    29-37-23-22(25(44)38-29)3
    3-15(12-32-23)11-31-14-3-
    1-13(2-4-14)24(43)36-18(2
    8(49)50)6-9-20(40)34-16(2
    6(45)46)5-8-19(39)35-17(2
    7(47)48)7-10-21(41)42/h1-
    4,12,16-18,31H,5-11H2,(H,
    34,40)(H,35,39)(H,36,43)(
    H,41,42)(H,45,46)(H,47,48
    )(H,49,50)(H3,30,32,37,38
    ,44)/t16-,17-,18-/m0/s1;
    WOLQREOUPKZMEX-BZSNNMDCSA-N    		 c1cc(ccc1C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC
    (=O)O)C(=O)O)C(=O)O)C(=O)O)NCc2cnc3c(n2)
    C(=O)NC(=N3)N; c1cc(ccc1C(=O)N[C@@H](CCC
    (=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O
    )O)C(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)NC(=N
    3)N; NC1=Nc2ncc(CNc3ccc(cc3)C(=O)N[CH](C
    CC(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O
    )C(O)=O)C(O)=O)nc2C(=O)N1; NC1=Nc2ncc(CN
    c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CC
    C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)
    =O)nc2C(=O)N1; O=C(O)C(NC(=O)CCC(C(=O)O)
    NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCc3nc2
    c(N=C(N)NC2=O)nc3)CCC(=O)O    		 N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid
    2710 29D
    ZINC000085573795    		 1 C34 H40 N10 O15 InChI=1S/C34H40N10O15/c35
    -34-43-27-26(29(51)44-34)
    38-17(14-37-27)13-36-16-3
    -1-15(2-4-16)28(50)42-21(
    33(58)59)7-11-24(47)40-19
    (31(54)55)5-9-22(45)39-18
    (30(52)53)6-10-23(46)41-2
    0(32(56)57)8-12-25(48)49/
    h1-4,14,18-21,36H,5-13H2,
    (H,39,45)(H,40,47)(H,41,4
    6)(H,42,50)(H,48,49)(H,52
    ,53)(H,54,55)(H,56,57)(H,
    58,59)(H3,35,37,43,44,51)
    /t18-,19-,20-,21-/m0/s1;
    YMUKRFYNHZWDBN-TUFLPTIASA-N    		 O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)
    O)NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCc3n
    c2c(N=C(N)NC2=O)nc3)CCC(=O)O; NC1=Nc2ncc
    (CNc3ccc(cc3)C(=O)N[CH](CCC(=O)N[CH](CCC
    (=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C
    (O)=O)C(O)=O)C(O)=O)nc2C(=O)N1; NC1=Nc2n
    cc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@
    H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=
    O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)nc2C(=O)N1
    ; c1cc(ccc1C(=O)NC(CCC(=O)NC(CCC(=O)NC(C
    CC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C
    (=O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N; c1cc(c
    cc1C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[
    C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=
    O)O)C(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)NC(=
    N3)N    		 N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid
    2711 29E
    CHEMBL1175
    DB00476
    ZINC000001536779    		 4 C18 H19 N O S InChI=1S/C18H19NOS/c1-19-
    12-11-17(18-10-5-13-21-18
    )20-16-9-4-7-14-6-2-3-8-1
    5(14)16/h2-10,13,17,19H,1
    1-12H2,1H3/t17-/m0/s1;
    ZEUITGRIYCTCEM-KRWDZBQOSA-N    		 CNCC[C@@H](c1cccs1)Oc2cccc3c2cccc3; CNCC
    [C@H](Oc1cccc2ccccc12)c3sccc3; O(c1cccc2
    c1cccc2)C(c3sccc3)CCNC; CNCCC(c1cccs1)Oc
    2cccc3c2cccc3; CNCC[CH](Oc1cccc2ccccc12)
    c3sccc3    		 (3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine;
    Duloxetine
    2712 29F
    CHEMBL4290134
    ZINC000018167343    		 4 C18 H18 N2 O InChI=1S/C18H18N2O/c1-18(
    2,3)13-10-8-12(9-11-13)16
    -19-15-7-5-4-6-14(15)17(2
    1)20-16/h4-11H,1-3H3,(H,1
    9,20,21);
    QTABKBZRAZXDQK-UHFFFAOYSA-N    		 O=C2c3ccccc3N=C(c1ccc(cc1)C(C)(C)C)N2; C
    C(C)(C)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2    		 2-(4-tert-butylphenyl)-1,4-dihydroquinazolin-4-one
    2713 29G 0 C6 H6 N6 InChI=1S/C6H6N6/c7-4-3-1-
    9-2-10-5(3)12-6(8)11-4/h1
    -2H,(H4,7,8,9,10,11,12);
    CEXXKZCAMOMPLI-UHFFFAOYSA-N    		 n1cc2c(nc1)nc(nc2N)N; Nc1nc(N)c2cncnc2n1
    ; c1c2c(nc(nc2ncn1)N)N    		 pyrimido[4,5-d]pyrimidine-2,4-diamine
    2714 29H 0 C6 H5 N5 O InChI=1S/C6H5N5O/c7-6-10-
    4-3(5(12)11-6)1-8-2-9-4/h
    1-2H,(H3,7,8,9,10,11,12);
    HHOGMIYMABYION-UHFFFAOYSA-N    		 NC1=Nc2ncncc2C(=O)N1; O=C1c2cncnc2N=C(N)
    N1; c1c2c(ncn1)N=C(NC2=O)N    		 2-aminopyrimido[4,5-d]pyrimidin-4(3H)-one
    2715 29I 1 C33 H31 Br N4 O6 InChI=1S/C33H31BrN4O6/c1-
    35-32(40)23-10-13-26-25(1
    5-23)37-31(22-9-12-24(34)
    28(39)16-22)38(26)27(21-1
    1-14-29(42-2)30(17-21)43-
    3)18-36-33(41)44-19-20-7-
    5-4-6-8-20/h4-17,27,39H,1
    8-19H2,1-3H3,(H,35,40)(H,
    36,41)/t27-/m0/s1;
    JSBGVKZBZYECPF-MHZLTWQESA-N    		 CNC(=O)c1ccc2n([CH](CNC(=O)OCc3ccccc3)c4
    ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5;
    CNC(=O)c1ccc2c(c1)nc(n2C(CNC(=O)OCc3cccc
    c3)c4ccc(c(c4)OC)OC)c5ccc(c(c5)O)Br; CNC
    (=O)c1ccc2c(c1)nc(n2[C@@H](CNC(=O)OCc3cc
    ccc3)c4ccc(c(c4)OC)OC)c5ccc(c(c5)O)Br; C
    NC(=O)c1ccc2n([C@@H](CNC(=O)OCc3ccccc3)c
    4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5    		 (phenylmethyl) N-[(2R)-2-[2-(4-bromanyl-3-oxidanyl-phenyl)-5-(methylcarbamoyl)benzimidazol-1-yl]-2-(3,4-dimethoxyphenyl)ethyl]carbamate
    2716 29J
    ZINC000002525885    		 3 C16 H25 N O2 InChI=1S/C16H25NO2/c1-17(
    2)12-15(13-6-8-14(18)9-7-
    13)16(19)10-4-3-5-11-16/h
    6-9,15,18-19H,3-5,10-12H2
    ,1-2H3/t15-/m0/s1;
    KYYIDSXMWOZKMP-HNNXBMFYSA-N    		 OC2(C(c1ccc(O)cc1)CN(C)C)CCCCC2; CN(C)C[
    C@@H](c1ccc(cc1)O)C2(CCCCC2)O; CN(C)CC(c
    1ccc(cc1)O)C2(CCCCC2)O; CN(C)C[C@@H](c1c
    cc(O)cc1)C2(O)CCCCC2; CN(C)C[CH](c1ccc(O
    )cc1)C2(O)CCCCC2    		 4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
    2717 29K
    ZINC000095921002    		 2 C28 H30 N4 O InChI=1S/C28H30N4O/c1-16(
    2)15-20-24-23-18-10-4-6-1
    2-21(18)32(14-8-7-13-29)2
    7(23)26-22(25(24)28(33)31
    -20)17-9-3-5-11-19(17)30-
    26/h3-6,9-12,16,20,30H,7-
    8,13-15,29H2,1-2H3,(H,31,
    33)/t20-/m0/s1;
    FWZZUGGLUGKMPL-FQEVSTJZSA-N    		 CC(C)C[CH]1NC(=O)c2c1c3c4ccccc4n(CCCCN)c
    3c5[nH]c6ccccc6c25; CC(C)CC1c2c3c4ccccc4
    n(c3c5c(c2C(=O)N1)c6ccccc6[nH]5)CCCCN; O
    =C5c4c1c6c(nc1c3c(c2ccccc2n3CCCCN)c4C(N5
    )CC(C)C)cccc6; CC(C)C[C@H]1c2c3c4ccccc4n
    (c3c5c(c2C(=O)N1)c6ccccc6[nH]5)CCCCN; CC
    (C)C[C@@H]1NC(=O)c2c1c3c4ccccc4n(CCCCN)c
    3c5[nH]c6ccccc6c25    		 (7S)-12-(4-aminobutyl)-7-(2-methylpropyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
    2718 29L
    CHEMBL525191
    ZINC000100015335    		 8 C19 H18 N4 O2 InChI=1S/C19H18N4O2/c24-1
    0-9-23-12-17(19(21-23)13-
    5-7-20-8-6-13)15-1-3-16-1
    4(11-15)2-4-18(16)22-25/h
    1,3,5-8,11-12,24-25H,2,4,
    9-10H2/b22-18+;
    DEZZLWQELQORIU-RELWKKBWSA-N    		 OCCn1cc(c2ccc/3c(CCC/3=N/O)c2)c(n1)c4ccn
    cc4; OCCn1cc(c2ccc3c(CCC3=NO)c2)c(n1)c4c
    cncc4; c1cc\2c(cc1c3cn(nc3c4ccncc4)CCO)C
    C/C2=N\O; c1cc2c(cc1c3cn(nc3c4ccncc4)CCO
    )CCC2=NO; OCCn2nc(c1ccncc1)c(c2)c4ccc3\C
    (=N\O)CCc3c4    		 2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethanol
    2719 29M
    CHEMBL3605919
    ZINC000219221856    		 2 C28 H32 F N3 O3 S InChI=1S/C28H32FN3O3S/c1-
    18(2)20-13-23-27(22-12-11
    -21(29)15-26(22)35-4)25(1
    7-32(3)16-19-9-7-6-8-10-1
    9)30-28(23)24(14-20)31-36
    (5,33)34/h6-15,18,30-31H,
    16-17H2,1-5H3;
    MFAGIEMFDDDLMT-UHFFFAOYSA-N    		 COc1cc(F)ccc1c2c(CN(C)Cc3ccccc3)[nH]c4c(
    N[S](C)(=O)=O)cc(cc24)C(C)C; CC(C)c1cc2c
    (c([nH]c2c(c1)NS(=O)(=O)C)CN(C)Cc3ccccc3
    )c4ccc(cc4OC)F; O=S(=O)(Nc1cc(cc2c1nc(c2
    c3ccc(F)cc3OC)CN(Cc4ccccc4)C)C(C)C)C    		 N-[2-{[benzyl(methyl)amino]methyl}-3-(4-fluoro-2-methoxyphenyl)-5-(propan-2-yl)-1H-indol-7-yl]methanesulfonamide
    2720 29N
    ZINC000000409880    		 1 C12 H21 N3 O3 InChI=1S/C12H21N3O3/c1-4-
    10(16)13-7-14(11(17)5-2)9
    -15(8-13)12(18)6-3/h4-9H2
    ,1-3H3;
    AEPJNZPJFYDQLM-UHFFFAOYSA-N    		 CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC; O=C(N
    1CN(C(=O)CC)CN(C(=O)CC)C1)CC    		 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one;
    1,1',1''-(1,3,5-triazinane-1,3,5-triyl)triprop-2-en-1-one, bound form
    2721 29O
    ZINC000098208115    		 2 C12 H12 Br3 N3 O3 InChI=1S/C12H12Br3N3O3/c1
    3-4-10(19)16-7-1-8(17-11(
    20)5-14)3-9(2-7)18-12(21)
    6-15/h1-3H,4-6H2,(H,16,19
    )(H,17,20)(H,18,21);
    ZGENBODMIMDNJM-UHFFFAOYSA-N    		 BrCC(=O)Nc1cc(NC(=O)CBr)cc(NC(=O)CBr)c1;
    O=C(Nc1cc(cc(c1)NC(=O)CBr)NC(=O)CBr)CBr
    ; c1c(cc(cc1NC(=O)CBr)NC(=O)CBr)NC(=O)CB
    r    		 N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide)
    2722 29P
    ZINC000098208116    		 2 C20 H24 N2 O9 InChI=1S/C20H24N2O9/c1-9-
    12(6-18(27)28)10(2-4-16(2
    3)24)14(21-9)8-15-13(7-19
    (29)30)11(20(31)22-15)3-5
    -17(25)26/h15,21H,2-8H2,1
    H3,(H,22,31)(H,23,24)(H,2
    5,26)(H,27,28)(H,29,30)/t
    15-/m0/s1;
    DHEOBTWDCMSDOQ-HNNXBMFYSA-N    		 O=C(O)CCc1c(nc(c1CC(=O)O)C)CC2C(=C(C(=O)
    N2)CCC(=O)O)CC(=O)O; Cc1c(c(c([nH]1)CC2C
    (=C(C(=O)N2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC
    (=O)O; Cc1c(c(c([nH]1)C[C@H]2C(=C(C(=O)N
    2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O; Cc1
    [nH]c(C[CH]2NC(=O)C(=C2CC(O)=O)CCC(O)=O)
    c(CCC(O)=O)c1CC(O)=O; Cc1[nH]c(C[C@@H]2N
    C(=O)C(=C2CC(O)=O)CCC(O)=O)c(CCC(O)=O)c1
    CC(O)=O    		 3-[(5S)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid;
    Dipyrromethanone
    2723 29Q
    ZINC000000000440    		 4 C16 H13 Cl N2 O InChI=1S/C16H13ClN2O/c17-
    12-7-5-11(6-8-12)16(20)14
    -4-2-1-3-13(14)15-18-9-10
    -19(15)16/h1-8,20H,9-10H2
    /t16-/m1/s1;
    ZPXSCAKFGYXMGA-MRXNPFEDSA-N    		 O[C]1(N2CCN=C2c3ccccc13)c4ccc(Cl)cc4; Cl
    c1ccc(cc1)C4(O)c2c(cccc2)C3=NCCN34; O[C@
    ]1(N2CCN=C2c3ccccc13)c4ccc(Cl)cc4; c1ccc
    2c(c1)C3=NCCN3C2(c4ccc(cc4)Cl)O; c1ccc2c
    (c1)C3=NCCN3[C@]2(c4ccc(cc4)Cl)O    		 (5R)-5-(4-chlorophenyl)-2,5-dihydro-3H-imidazo[2,1-a]isoindol-5-ol
    2724 29R
    ZINC000095921276    		 2 C16 H24 N5 O5 InChI=1S/C16H23N5O5/c1-20
    -10-21(9-5-3-7-12(24)25)1
    4-13(20)15(26)19-16(18-14
    )17-8-4-2-6-11(22)23/h10H
    ,2-9H2,1H3,(H3-,17,18,19,
    22,23,24,25,26)/p+1;
    SFCJOCVKLRCOMS-UHFFFAOYSA-O    		 Cn1c[n+](c2c1C(=O)NC(=N2)NCCCCC(=O)O)CCC
    CC(=O)O; O=C(O)CCCCNC1=Nc2c(C(=O)N1)n(c[
    n+]2CCCCC(=O)O)C; Cn1c[n+](CCCCC(O)=O)c2
    N=C(NCCCCC(O)=O)NC(=O)c12    		 2,9-N,N-DI(4-CARBOXYBUTYL)-7-N-METHYLGUANINE
    2725 29S
    CHEMBL46740
    DB06401
    ZINC000001895505    		 6 C30 H34 N2 O3 InChI=1S/C30H34N2O3/c1-22
    -28-20-26(34)12-15-29(28)
    32(30(22)24-8-10-25(33)11
    -9-24)21-23-6-13-27(14-7-
    23)35-19-18-31-16-4-2-3-5
    -17-31/h6-15,20,33-34H,2-
    5,16-19,21H2,1H3;
    UCJGJABZCDBEDK-UHFFFAOYSA-N    		 Cc1c2cc(O)ccc2n(Cc3ccc(OCCN4CCCCCC4)cc3)
    c1c5ccc(O)cc5; Oc1ccc(cc1)c3c(c2cc(O)ccc
    2n3Cc5ccc(OCCN4CCCCCC4)cc5)C; Cc1c2cc(cc
    c2n(c1c3ccc(cc3)O)Cc4ccc(cc4)OCCN5CCCCCC
    5)O    		 Bazedoxifene;
    1-{4-[2-(azepan-1-yl)ethoxy]benzyl}-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol
    2726 29T
    CHEMBL3342974
    ZINC000095920816    		 5 C21 H16 N4 O4 InChI=1S/C21H16N4O4/c22-1
    3-15-12-16-17(6-3-8-25(16
    )14-15)29-19-5-2-1-4-18(1
    9)28-11-10-24-9-7-20(26)2
    3-21(24)27/h1-9,12,14H,10
    -11H2,(H,23,26,27);
    UUVBMMWJHPNLHN-UHFFFAOYSA-N    		 O=C1NC(=O)N(CCOc2ccccc2Oc3cccn4cc(cc34)C
    #N)C=C1; c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)O
    c3cccn4c3cc(c4)C#N; N#Cc4cc3n(cccc3Oc2cc
    ccc2OCCN1C=CC(=O)NC1=O)c4    		 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile
    2727 29U
    CHEMBL1198148
    DB06947
    ZINC000039024957    		 1 C17 H25 N5 O2 InChI=1S/C17H25N5O2/c1-2-
    13(18)17(24)22-9-3-4-14(2
    2)16(23)21-10-11-5-7-12(8
    -6-11)15(19)20/h5-8,13-14
    H,2-4,9-10,18H2,1H3,(H3,1
    9,20)(H,21,23)/t13-,14+/m
    1/s1;
    YHAMQFKGUUSJMU-KGLIPLIRSA-N    		 CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2ccc(
    cc2)C(N)=N; CCC(C(=O)N1CCCC1C(=O)NCc2ccc
    (cc2)C(=N)N)N; O=C(NCc1ccc(C(=[N@H])N)cc
    1)C2N(C(=O)C(N)CC)CCC2; CC[CH](N)C(=O)N1
    CCC[CH]1C(=O)NCc2ccc(cc2)C(N)=N; [H]/N=C
    (/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@
    H](CC)N)\N    		 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide
    2728 29V
    ZINC000095920590    		 1 C21 H26 O2 InChI=1S/C21H26O2/c1-15(7
    -6-8-16(2)14-21(22)23)13-
    18-12-11-17(3)19-9-4-5-10
    -20(18)19/h4-5,7-10,13,17
    H,6,11-12,14H2,1-3H3,(H,2
    2,23)/b15-7-,16-8+,18-13+
    /t17-/m0/s1;
    AAFLIKIWMRJTLU-JOVHMOHQSA-N    		 CC1CCC(=CC(=CCC=C(C)CC(=O)O)C)c2c1cccc2;
    C[C@H]1CC/C(=C\C(=C/C/C=C(\C)/CC(=O)O)\
    C)/c2c1cccc2; O=C(O)CC(=C\C/C=C(\C=C2\c1
    c(cccc1)C(CC2)C)C)\C; C[C@H]1CC\C(=C/C(C
    )=C\C\C=C(/C)CC(O)=O)c2ccccc12; C[CH]1CC
    C(=CC(C)=CCC=C(C)CC(O)=O)c2ccccc12    		 (3E,6Z,8E)-3,7-dimethyl-8-[(4S)-4-methyl-3,4-dihydronaphthalen-1(2H)-ylidene]octa-3,6-dienoic acid
    2729 29W
    ZINC000098208117    		 3 C19 H18 N2 O6 S InChI=1S/C19H18N2O6S/c1-1
    2-3-6-15(7-4-12)28(25,26)
    20-19(24)17-10-13-9-14(27
    -2)5-8-16(13)21(17)11-18(
    22)23/h3-10H,11H2,1-2H3,(
    H,20,24)(H,22,23);
    YJQRXPOQBVGZLN-UHFFFAOYSA-N    		 Cc1ccc(cc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2
    CC(=O)O)OC; O=S(=O)(c1ccc(cc1)C)NC(=O)c3
    cc2cc(OC)ccc2n3CC(=O)O; COc1ccc2n(CC(O)=
    O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(C)cc3    		 (5-methoxy-2-{[(4-methylphenyl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid;
    2-(5-METHOXY-2-(TOSYLCARBAMOYL)-1H-INDOL-1-YL)ACETIC ACID
    2730 29X
    ZINC000095920726    		 1 C20 H19 F N2 O2 InChI=1S/C20H19FN2O2/c21-
    16-3-1-13(2-4-16)18-7-8-2
    2-10-15(18)12-25-17-5-6-1
    9-14(9-17)11-23-20(19)24/
    h1-6,9,11,15,18,22H,7-8,1
    0,12H2/t15-,18-/m0/s1;
    SVALMNHLKNCREX-YJBOKZPZSA-N    		 Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4C(=O
    )N=Cc4c3; c1cc(ccc1C2CCNCC2COc3ccc4c(c3)
    C=NC4=O)F; c1cc(ccc1[C@@H]2CCNC[C@H]2COc
    3ccc4c(c3)C=NC4=O)F; Fc1ccc(cc1)[CH]2CCN
    C[CH]2COc3ccc4C(=O)N=Cc4c3; Fc1ccc(cc1)C
    4CCNCC4COc3cc2C=NC(=O)c2cc3    		 5-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-1H-isoindol-1-one
    2731 29Y
    CHEMBL3086536
    ZINC000095921410    		 2 C23 H23 N5 O S InChI=1S/C23H23N5OS/c1-28
    (2)13-14-3-5-15(6-4-14)18
    -10-19(18)22(29)27-23-26-
    20-8-7-16(9-21(20)30-23)1
    7-11-24-25-12-17/h3-9,11-
    12,18-19H,10,13H2,1-2H3,(
    H,24,25)(H,26,27,29)/t18-
    ,19+/m1/s1;
    WIUYFJQWJMBTCE-MOPGFXCFSA-N    		 CN(C)Cc1ccc(cc1)C2CC2C(=O)Nc3nc4ccc(cc4s
    3)c5c[nH]nc5; CN(C)Cc1ccc(cc1)[C@H]2C[C@
    @H]2C(=O)Nc3sc4cc(ccc4n3)c5c[nH]nc5; O=C
    (Nc1nc2ccc(cc2s1)c3cnnc3)C5CC5c4ccc(cc4)
    CN(C)C; CN(C)Cc1ccc(cc1)[C@H]2C[C@@H]2C(
    =O)Nc3nc4ccc(cc4s3)c5c[nH]nc5; CN(C)Cc1c
    cc(cc1)[CH]2C[CH]2C(=O)Nc3sc4cc(ccc4n3)c
    5c[nH]nc5    		 (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
    2732 29Z
    CHEMBL3086534
    ZINC000095921411    		 3 C25 H24 N4 O S InChI=1S/C25H24N4OS/c1-29
    (2)15-16-5-7-17(8-6-16)20
    -13-21(20)24(30)28-25-27-
    22-10-9-18(12-23(22)31-25
    )19-4-3-11-26-14-19/h3-12
    ,14,20-21H,13,15H2,1-2H3,
    (H,27,28,30)/t20-,21+/m1/
    s1;
    PGABPPHMLFSKKA-RTWAWAEBSA-N    		 CN(C)Cc1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3sc
    4cc(ccc4n3)c5cccnc5; O=C(Nc1nc2ccc(cc2s1
    )c3cccnc3)C5CC5c4ccc(cc4)CN(C)C; CN(C)Cc
    1ccc(cc1)[CH]2C[CH]2C(=O)Nc3sc4cc(ccc4n3
    )c5cccnc5; CN(C)Cc1ccc(cc1)C2CC2C(=O)Nc3
    nc4ccc(cc4s3)c5cccnc5; CN(C)Cc1ccc(cc1)[
    C@H]2C[C@@H]2C(=O)Nc3nc4ccc(cc4s3)c5cccn
    c5    		 (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
    2733 2A0
    ZINC000098208118    		 0 C12 H26 N2 O2 InChI=1S/C12H26N2O2/c1-3-
    5-7-10(13)9-14-11(12(15)1
    6)8-6-4-2/h10-11,14H,3-9,
    13H2,1-2H3,(H,15,16)/t10-
    ,11-/m0/s1;
    POVNVOXMXWRERJ-QWRGUYRKSA-N    		 CCCC[C@H](N)CN[C@@H](CCCC)C(O)=O; CCCC[C
    @@H](CN[C@@H](CCCC)C(=O)O)N; CCCCC(CNC(C
    CCC)C(=O)O)N; CCCC[CH](N)CN[CH](CCCC)C(O
    )=O; O=C(O)C(NCC(N)CCCC)CCCC    		 N-[(2S)-2-aminohexyl]-L-norleucine
    2734 2A1
    CHEMBL1229871
    ZINC000001576782    		 6 C3 H9 N O InChI=1S/C3H9NO/c1-3(4)2-
    5/h3,5H,2,4H2,1H3/t3-/m0/
    s1;
    BKMMTJMQCTUHRP-VKHMYHEASA-N    		 C[C@@H](CO)N; C[CH](N)CO; CC(CO)N; C[C@H
    ](N)CO    		 (2S)-2-aminopropan-1-ol
    2735 2A2
    ZINC000064417382    		 4 C14 H19 Cl N2 O S InChI=1S/C14H19ClN2OS/c15
    -12-3-1-4-13(11-12)16-6-8
    -17(9-7-16)14(18)5-2-10-1
    9/h1,3-4,11,19H,2,5-10H2;
    ZRDBMFDEDKLQCF-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)N2CCN(CC2)C(=O)CCCS; SCCCC
    (=O)N1CCN(CC1)c2cccc(Cl)c2; O=C(N2CCN(c1
    cccc(Cl)c1)CC2)CCCS    		 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutane-1-thiol
    2736 2A3
    ZINC000002004611    		 2 C3 H9 N O InChI=1S/C3H9NO/c1-3(4)2-
    5/h3,5H,2,4H2,1H3/t3-/m1/
    s1;
    BKMMTJMQCTUHRP-GSVOUGTGSA-N    		 OCC(N)C; C[C@@H](N)CO; C[CH](N)CO; CC(CO
    )N; C[C@H](CO)N    		 (2R)-2-aminopropan-1-ol
    2737 2A4
    ZINC000231558015    		 2 C48 H58 N6 O8 InChI=1S/C48H58N6O8/c1-45
    (2,59)48(44(58)52-40-16-8
    -14-38(28-40)42(56)54-23-
    19-34(20-24-54)36-12-6-10
    -32(26-36)30-50)61-46(3,4
    )47(60,62-48)43(57)51-39-
    15-7-13-37(27-39)41(55)53
    -21-17-33(18-22-53)35-11-
    5-9-31(25-35)29-49/h5-16,
    25-28,33-34,59-60H,17-24,
    29-30,49-50H2,1-4H3,(H,51
    ,57)(H,52,58)/t47-,48+/m1
    /s1;
    UQBHGHYHMDIPAL-QGSYYBFSSA-N    		 CC1([C@](O[C@@](O1)(C(=O)Nc2cccc(c2)C(=O
    )N3CCC(CC3)c4cccc(c4)CN)C(C)(C)O)(C(=O)N
    c5cccc(c5)C(=O)N6CCC(CC6)c7cccc(c7)CN)O)
    C; CC1(C(OC(O1)(C(=O)Nc2cccc(c2)C(=O)N3C
    CC(CC3)c4cccc(c4)CN)C(C)(C)O)(C(=O)Nc5cc
    cc(c5)C(=O)N6CCC(CC6)c7cccc(c7)CN)O)C; C
    C(C)(O)[C]1(OC(C)(C)[C](O)(O1)C(=O)Nc2cc
    cc(c2)C(=O)N3CC[CH](CC3)c4cccc(CN)c4)C(=
    O)Nc5cccc(c5)C(=O)N6CC[CH](CC6)c7cccc(CN
    )c7; O=C(Nc3cc(C(=O)N2CCC(c1cccc(c1)CN)C
    C2)ccc3)C4(OC(C(O)(O4)C(=O)Nc7cc(C(=O)N6
    CCC(c5cccc(c5)CN)CC6)ccc7)(C)C)C(O)(C)C;
    CC(C)(O)[C@]1(OC(C)(C)[C@](O)(O1)C(=O)N
    c2cccc(c2)C(=O)N3CC[C@@H](CC3)c4cccc(CN)
    c4)C(=O)Nc5cccc(c5)C(=O)N6CC[C@H](CC6)c7
    cccc(CN)c7    		 (2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide
    2738 2A5
    ZINC000058632958    		 1 C12 H19 N5 O10 P2 InChI=1S/C12H19N5O10P2/c1
    3-10-8-11(15-4-14-10)17(5
    -16-8)12-6(1-2-18)9(19)7(
    26-12)3-25-29(23,24)27-28
    (20,21)22/h4-7,9,12,18-19
    H,1-3H2,(H,23,24)(H2,13,1
    4,15)(H2,20,21,22)/t6-,7-
    ,9+,12-/m1/s1;
    RHTGRZKDKXTTPI-PNFUHCLESA-N    		 O=P(O)(OP(=O)(O)O)OCC3OC(n2cnc1c(ncnc12)
    N)C(C3O)CCO; c1nc(c2c(n1)n(cn2)[C@H]3[C@
    @H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(
    O)O)O)CCO)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O
    3)COP(=O)(O)OP(=O)(O)O)O)CCO)N; Nc1ncnc2
    n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O
    )=O)[CH](O)[CH]3CCO; Nc1ncnc2n(cnc12)[C@
    @H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C
    @@H](O)[C@H]3CCO    		 2'-deoxy-2'-(2-hydroxyethyl)adenosine 5'-(trihydrogen diphosphate)
    2739 2A6
    CHEMBL122264
    DB06948    		 2 C18 H21 N5 O InChI=1S/C18H21N5O/c1-3-7
    -13(8-4-1)11-24-17-15-16(
    20-12-19-15)22-18(23-17)2
    1-14-9-5-2-6-10-14/h2,5-6
    ,9-10,12-13H,1,3-4,7-8,11
    H2,(H2,19,20,21,22,23);
    XWWRLKIBRPJQJX-UHFFFAOYSA-N    		 c1ccc(cc1)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn
    3; n2c(OCC1CCCCC1)c4c(nc2Nc3ccccc3)ncn4;
    C1CCC(CC1)COc2nc(Nc3ccccc3)nc4nc[nH]c24    		 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
    2740 2A7
    CHEMBL1738712
    ZINC000000001451    		 1 C7 H8 O3 InChI=1S/C7H8O3/c1-10-7-3
    -5(8)2-6(9)4-7/h2-4,8-9H,
    1H3;
    HDVRLUFGYQYLFJ-UHFFFAOYSA-N    		 Oc1cc(O)cc(OC)c1; COc1cc(cc(c1)O)O; COc1
    cc(O)cc(O)c1    		 5-METHOXY-BENZENE-1,3-DIOL
    2741 2A8
    CHEMBL218962
    ZINC000040576295    		 1 C21 H18 N2 O InChI=1S/C21H18N2O/c22-19
    -7-3-4-8-20(19)23-16-11-1
    2-18-15(13-16)10-9-14-5-1
    -2-6-17(14)21(18)24/h1-8,
    11-13,23H,9-10,22H2;
    VMANCBCSTYKPPA-UHFFFAOYSA-N    		 O=C3c2c(cc(Nc1ccccc1N)cc2)CCc4c3cccc4; N
    c1ccccc1Nc2ccc3C(=O)c4ccccc4CCc3c2; c1cc
    c2c(c1)CCc3cc(ccc3C2=O)Nc4ccccc4N    		 2-AMINO-PHENYLAMINO-DIBENZOSUBERONE
    2742 2A9
    CHEMBL1738713
    ZINC000000395646    		 1 C8 H10 O3 InChI=1S/C8H10O3/c1-11-8-
    3-2-6(5-9)4-7(8)10/h2-4,9
    -10H,5H2,1H3;
    WHKRHBLAJFYZKF-UHFFFAOYSA-N    		 COc1ccc(cc1O)CO; Oc1cc(ccc1OC)CO; COc1cc
    c(CO)cc1O    		 5-(HYDROXYMETHYL)-2-METHOXYPHENOL
    2743 2AA
    CHEMBL1229873
    ZINC000058633195    		 1 C23 H31 N5 O13 P2 S InChI=1S/C23H31N5O13P2S/c
    1-27(2)16-7-3-6-15-14(16)
    5-4-8-18(15)44(36,37)25-1
    0-12-38-42(32,33)41-43(34
    ,35)39-13-17-20(29)21(30)
    22(40-17)28-11-9-19(24)26
    -23(28)31/h3-9,11,17,20-2
    2,25,29-30H,10,12-13H2,1-
    2H3,(H,32,33)(H,34,35)(H2
    ,24,26,31)/t17-,20-,21-,2
    2-/m1/s1;
    OXPWLEWKRGQJQO-BRKWEVRTSA-N    		 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCOP(=O)(O)
    OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=NC4=O)N)O)
    O; CN(C)c1cccc2c1cccc2S(=O)(=O)NCCO[P@@]
    (=O)(O)O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]
    ([C@@H](O3)N4C=CC(=NC4=O)N)O)O; CN(C)c1c
    ccc2c1cccc2[S](=O)(=O)NCCO[P](O)(=O)O[P]
    (O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N
    4C=CC(=NC4=O)N; O=S(=O)(c2c1cccc(N(C)C)c
    1ccc2)NCCOP(=O)(O)OP(=O)(O)OCC4OC(N3C(=O
    )N=C(N)C=C3)C(O)C4O; CN(C)c1cccc2c1cccc2
    [S](=O)(=O)NCCO[P](O)(=O)O[P](O)(=O)OC[C
    H]3O[CH]([CH](O)[CH]3O)N4C=CC(=NC4=O)N    		 5'-O-{[({[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONYL}AMINO)ETHYL]OXY}PHOSPHINATO)OXY]PHOSPHINATO}CYT
    2744 2AB 0 C8 H11 N O2 S InChI=1S/C8H11NO2S/c9-6-5
    -7-1-3-8(4-2-7)12(10)11/h
    1-4H,5-6,9H2,(H,10,11);
    XBZPCCHQDNKOEP-UHFFFAOYSA-N    		 c1cc(ccc1CCN)[S@@](=O)O; c1cc(ccc1CCN)S(
    =O)O; NCCc1ccc(cc1)[S](O)=O; O=S(O)c1ccc
    (cc1)CCN    		 4-(2-AMINOETHYL)BENZENESULFONIC ACID
    2745 2AC
    CHEMBL224282
    DB04533
    ZINC000000388269    		 1 C7 H9 N O InChI=1S/C7H9NO/c1-5-2-3-
    7(9)6(8)4-5/h2-4,9H,8H2,1
    H3;
    ZMXYNJXDULEQCK-UHFFFAOYSA-N    		 Cc1ccc(c(c1)N)O; Cc1ccc(O)c(N)c1; Oc1ccc
    (cc1N)C    		 2-AMINO-P-CRESOL
    2746 2AD
    CHEMBL133809
    DB04102
    ZINC000053204366    		 3 C10 H14 N6 O3 InChI=1S/C10H14N6O3/c11-5
    -7(18)4(1-17)19-10(5)16-3
    -15-6-8(12)13-2-14-9(6)16
    /h2-5,7,10,17-18H,1,11H2,
    (H2,12,13,14)/t4-,5-,7-,1
    0-/m1/s1;
    CQKMBZHLOYVGHW-QYYRPYCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)N)N; n
    2c1c(ncnc1n(c2)C3OC(C(O)C3N)CO)N; c1nc(c
    2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3
    )CO)O)N)N; N[CH]1[CH](O)[CH](CO)O[CH]1n2
    cnc3c(N)ncnc23; N[C@@H]1[C@H](O)[C@@H](C
    O)O[C@H]1n2cnc3c(N)ncnc23    		 2'-AMINO-2'-DEOXYADENOSINE
    2747 2AE
    CHEMBL43175
    ZINC000000152578    		 1 C7 H8 N2 O InChI=1S/C7H8N2O/c8-6-4-2
    -1-3-5(6)7(9)10/h1-4H,8H2
    ,(H2,9,10);
    PXBFMLJZNCDSMP-UHFFFAOYSA-N    		 NC(=O)c1ccccc1N; O=C(c1ccccc1N)N; c1ccc(
    c(c1)C(=O)N)N    		 2-AMINO-BENZAMIDE
    2748 2AF
    CHEMBL28319
    DB01726
    ZINC000000157526    		 7 C6 H7 N O InChI=1S/C6H7NO/c7-5-3-1-
    2-4-6(5)8/h1-4,8H,7H2;
    CDAWCLOXVUBKRW-UHFFFAOYSA-N    		 Oc1ccccc1N; c1ccc(c(c1)N)O; Nc1ccccc1O 2-AMINOPHENOL
    2749 2AG
    CHEMBL1229875
    ZINC000001696507    		 9 C5 H9 N O2 InChI=1S/C5H9NO2/c1-2-3-4
    (6)5(7)8/h2,4H,1,3,6H2,(H
    ,7,8)/t4-/m0/s1;
    WNNNWFKQCKFSDK-BYPYZUCNSA-N    		 C=CCC(C(=O)O)N; C=CC[C@@H](C(=O)O)N; N[C
    @@H](CC=C)C(O)=O; N[CH](CC=C)C(O)=O; O=C
    (O)C(N)C/C=C    		 (2S)-2-aminopent-4-enoic acid;
    L-allylglycine
    2750 2AH
    CHEMBL381770
    ZINC000024715198    		 2 C39 H45 N5 O6 InChI=1S/C39H45N5O6/c1-38
    (2,3)34(42-37(48)50-4)35(
    46)43-44(24-27-17-19-28(2
    0-18-27)31-16-10-11-21-40
    -31)25-39(49,23-26-12-6-5
    -7-13-26)36(47)41-33-30-1
    5-9-8-14-29(30)22-32(33)4
    5/h5-21,32-34,45,49H,22-2
    5H2,1-4H3,(H,41,47)(H,42,
    48)(H,43,46)/t32-,33+,34-
    ,39+/m1/s1;
    SIDPAUALBWQCMI-NGXTUNLOSA-N    		 CC(C)(C)[C@@H](C(=O)N[N@](Cc1ccc(cc1)c2c
    cccn2)C[C@@](Cc3ccccc3)(C(=O)N[C@H]4c5cc
    ccc5C[C@H]4O)O)NC(=O)OC; COC(=O)N[CH](C(
    =O)NN(Cc1ccc(cc1)c2ccccn2)C[C](O)(Cc3ccc
    cc3)C(=O)N[CH]4[CH](O)Cc5ccccc45)C(C)(C)
    C; COC(=O)N[C@H](C(=O)NN(Cc1ccc(cc1)c2cc
    ccn2)C[C@@](O)(Cc3ccccc3)C(=O)N[C@@H]4[C
    @H](O)Cc5ccccc45)C(C)(C)C; O=C(NC2c1cccc
    c1CC2O)C(O)(Cc3ccccc3)CN(NC(=O)C(NC(=O)O
    C)C(C)(C)C)Cc5ccc(c4ncccc4)cc5; CC(C)(C)
    C(C(=O)NN(Cc1ccc(cc1)c2ccccn2)CC(Cc3cccc
    c3)(C(=O)NC4c5ccccc5CC4O)O)NC(=O)OC    		 {(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN-1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL)-BENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC ACID METHYL ESTER
    2751 2AI
    CHEMBL291627
    ZINC000017380534    		 4 C3 H5 N3 InChI=1S/C3H5N3/c4-3-5-1-
    2-6-3/h1-2H,(H3,4,5,6);
    DEPDDPLQZYCHOH-UHFFFAOYSA-N    		 c1cnc([nH]1)N; Nc1[nH]ccn1; n1ccnc1N 1H-imidazol-2-amine
    2752 2AJ
    ZINC000231558052    		 2 C46 H54 N4 O5 Si2 InChI=1S/C46H54N4O5Si2/c1
    -56(2,43-29-53-41-13-11-3
    7(25-39(41)43)45(51)49-19
    -15-33(16-20-49)35-9-5-7-
    31(23-35)27-47)55-57(3,4)
    44-30-54-42-14-12-38(26-4
    0(42)44)46(52)50-21-17-34
    (18-22-50)36-10-6-8-32(24
    -36)28-48/h5-14,23-26,29-
    30,33-34H,15-22,27-28,47-
    48H2,1-4H3;
    QZWGPXDECIOSGU-UHFFFAOYSA-N    		 C[Si](C)(c1coc2c1cc(cc2)C(=O)N3CCC(CC3)c
    4cccc(c4)CN)O[Si](C)(C)c5coc6c5cc(cc6)C(
    =O)N7CCC(CC7)c8cccc(c8)CN; O=C(N2CCC(c1c
    ccc(c1)CN)CC2)c3ccc4occ(c4c3)[Si](O[Si](
    c5c6cc(ccc6oc5)C(=O)N8CCC(c7cccc(c7)CN)C
    C8)(C)C)(C)C; C[Si](C)(O[Si](C)(C)c1coc2
    ccc(cc12)C(=O)N3CCC(CC3)c4cccc(CN)c4)c5c
    oc6ccc(cc56)C(=O)N7CCC(CC7)c8cccc(CN)c8    		 [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzofuran-3,5-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
    2753 2AK
    CHEMBL3128208
    ZINC000002977810    		 3 C9 H6 Br N O2 InChI=1S/C9H6BrNO2/c1-4-2
    -5-7(6(10)3-4)11-9(13)8(5
    )12/h2-3H,1H3,(H,11,12,13
    );
    NPDJRIGMWAQKTQ-UHFFFAOYSA-N    		 Brc1cc(cc2c1NC(=O)C2=O)C; Cc1cc(Br)c2NC(
    =O)C(=O)c2c1; Cc1cc2c(c(c1)Br)NC(=O)C2=O    		 7-bromo-5-methyl-1H-indole-2,3-dione
    2754 2AL
    ZINC000024779397    		 10 C4 H4 N4 O3 InChI=1S/C4H4N4O3/c5-3(10
    )6-1-2(9)8-4(11)7-1/h(H4,
    5,6,7,8,9,10,11);
    MFAONEQLPARJAO-UHFFFAOYSA-N    		 O=C1C(=NC(=O)N1)NC(=O)N; NC(=O)NC1=NC(=O
    )NC1=O; C1(=O)C(=NC(=O)N1)NC(=O)N    		 1-(2,5-DIOXO-2,5-DIHYDRO-1H-IMIDAZOL-4-YL)UREA;
    ALLANTOIN
    2755 2AM
    CHEMBL57445
    ZINC000003861741    		 31 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    8-5-9(13-2-12-8)15(3-14-5
    )10-7(22-23(18,19)20)6(17
    )4(1-16)21-10/h2-4,6-7,10
    ,16-17H,1H2,(H2,11,12,13)
    (H2,18,19,20)/t4-,6-,7-,1
    0-/m1/s1;
    QDFHPFSBQFLLSW-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](
    O)[C@H]3O[P](O)(O)=O; c1nc(c2c(n1)n(cn2)
    [C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)
    (O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)
    O)OP(=O)(O)O)N; Nc1ncnc2n(cnc12)[CH]3O[C
    H](CO)[CH](O)[CH]3O[P](O)(O)=O; O=P(O)(O
    )OC3C(O)C(OC3n2cnc1c(ncnc12)N)CO    		 ADENOSINE-2'-MONOPHOSPHATE
    2756 2AN
    CHEMBL285527
    DB04474
    ZINC000001532216    		 393 C16 H13 N O3 S InChI=1S/C16H13NO3S/c18-2
    1(19,20)15-11-5-7-12-6-4-
    10-14(16(12)15)17-13-8-2-
    1-3-9-13/h1-11,17H,(H,18,
    19,20);
    FWEOQOXTVHGIFQ-UHFFFAOYSA-N    		 O=S(=O)(O)c3cccc2cccc(Nc1ccccc1)c23; O[S
    ](=O)(=O)c1cccc2cccc(Nc3ccccc3)c12; c1cc
    c(cc1)Nc2cccc3c2c(ccc3)S(=O)(=O)O    		 8-ANILINO-1-NAPHTHALENE SULFONATE
    2757 2AO 0 C6 H15 N O InChI=1S/C6H15NO/c1-2-3-4
    -6(7)5-8/h6,8H,2-5,7H2,1H
    3/t6-/m0/s1;
    DPEOTCPCYHSVTC-LURJTMIESA-N    		 CCCC[C@H](N)CO; CCCCC(CO)N; CCCC[C@@H](C
    O)N; CCCC[CH](N)CO; OCC(N)CCCC    		 (2S)-2-AMINOHEXAN-1-OL
    2758 2AP 8 C5 H7 N2 InChI=1S/C5H6N2/c6-5-3-1-
    2-4-7-5/h1-4H,(H2,6,7)/p+
    1;
    ICSNLGPSRYBMBD-UHFFFAOYSA-O    		 Nc1[nH+]cccc1; Nc1cccc[nH+]1; c1cc[nH+]c
    (c1)N    		 2-AMINOPYRIDINE
    2759 2AQ
    CHEMBL61236
    ZINC000019074717    		 7 C9 H8 N2 InChI=1S/C9H8N2/c10-9-6-5
    -7-3-1-2-4-8(7)11-9/h1-6H
    ,(H2,10,11);
    GCMNJUJAKQGROZ-UHFFFAOYSA-N    		 c1ccc2c(c1)ccc(n2)N; n1c(ccc2ccccc12)N;
    Nc1ccc2ccccc2n1    		 QUINOLIN-2-AMINE;
    2-AMINOQUINOLINE
    2760 2AR
    ZINC000048015803    		 0 C11 H16 N5 O5 P InChI=1S/C11H16N5O5P/c12-
    10-9-11(14-4-13-10)16(5-1
    5-9)7-1-6(8(17)2-7)3-21-2
    2(18,19)20/h4-8,17H,1-3H2
    ,(H2,12,13,14)(H2,18,19,2
    0)/t6-,7-,8+/m1/s1;
    CPNSCNMQNFIEIV-PRJMDXOYSA-N    		 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](
    O)(O)=O)C3; c1nc(c2c(n1)n(cn2)C3CC(C(C3)
    O)COP(=O)(O)O)N; O=P(O)(O)OCC3CC(n1c2ncn
    c(c2nc1)N)CC3O; Nc1ncnc2n(cnc12)[C@H]3C[
    C@H](O)[C@@H](CO[P](O)(O)=O)C3; c1nc(c2c
    (n1)n(cn2)[C@@H]3C[C@@H]([C@H](C3)O)COP(
    =O)(O)O)N    		 2'-DEOXYARISTEROMYCIN-5'-PHOSPHATE;
    [ADENIN-9-YL-3-HYDROXY-CYCLOPENTAN-5-YL]-METHYL-5'-PHOSPHATE
    2761 2AS
    CHEMBL76739
    DB04538
    ZINC000000901781    		 7 C5 H9 N O4 InChI=1S/C5H9NO4/c1-2(4(7
    )8)3(6)5(9)10/h2-3H,6H2,1
    H3,(H,7,8)(H,9,10)/t2-,3-
    /m0/s1;
    LXRUAYBIUSUULX-HRFVKAFMSA-N    		 C[CH]([C]O)[CH](N)[C](O)(=O)=O; C[C@H]([
    C]O)[C@H](N)[C](O)(=O)=O; C[C@H]([C]O)[C
    @@H](C(=O)(=O)O)N; O=C(O)C(C)C(N)C(=O)O;
    CC([C]O)C(C(=O)(=O)O)N    		 (2S,3S)-3-methyl-aspartic acid
    2762 2AT
    ZINC000058633507    		 0 C13 H19 N2 O9 P InChI=1S/C13H19N2O9P/c1-3
    -4-22-10-9(16)8(6-23-25(1
    9,20)21)24-12(10)15-5-7(2
    )11(17)14-13(15)18/h3,5,8
    -10,12,16H,1,4,6H2,2H3,(H
    ,14,17,18)(H2,19,20,21)/t
    8-,9-,10-,12-/m1/s1;
    CNJYRVZFMQQJFA-DNRKLUKYSA-N    		 CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H
    ](O)[C@H]2OCC=C)C(=O)NC1=O; CC1=CN([CH]2
    O[CH](CO[P](O)(O)=O)[CH](O)[CH]2OCC=C)C(
    =O)NC1=O; O=C1NC(=O)N(C=C1C)C2OC(C(O)C2O
    C\C=C)COP(=O)(O)O; CC1=CN(C(=O)NC1=O)[C@
    H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)
    OCC=C; CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(
    =O)(O)O)O)OCC=C    		 2'-O-ALLYL THYMIDINE-5'-MONOPHOSPHATE
    2763 2AU 0 C9 H14 N3 O8 P InChI=1S/C9H14N3O8P/c10-6
    -7(14)4(3-19-21(16,17)18)
    20-8(6)12-2-1-5(13)11-9(1
    2)15/h1-2,4,6-8,14H,3,10H
    2,(H,11,13,15)(H2,16,17,1
    8)/t4-,6-,7-,8-/m1/s1;
    OWNKJJAVEHMKCW-XVFCMESISA-N    		 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)
    O)N; N[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=
    O)O[C@H]1N2C=CC(=O)NC2=O; O=C1NC(=O)N(C=
    C1)C2OC(C(O)C2N)COP(=O)(O)O; C1=CN(C(=O)
    NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=
    O)(O)O)O)N; N[CH]1[CH](O)[CH](CO[P](O)(O
    )=O)O[CH]1N2C=CC(=O)NC2=O    		 2'-AMINOURIDINE
    2764 2AV
    ZINC000224022277    		 2 C46 H54 N4 O3 S2 Si2 InChI=1S/C46H54N4O3S2Si2/
    c1-56(2,43-15-7-13-39-37(
    43)27-41(54-39)45(51)49-2
    1-17-33(18-22-49)35-11-5-
    9-31(25-35)29-47)53-57(3,
    4)44-16-8-14-40-38(44)28-
    42(55-40)46(52)50-23-19-3
    4(20-24-50)36-12-6-10-32(
    26-36)30-48/h5-16,25-28,3
    3-34H,17-24,29-30,47-48H2
    ,1-4H3;
    HUNBWFBTHACFDP-UHFFFAOYSA-N    		 C[Si](C)(O[Si](C)(C)c1cccc2sc(cc12)C(=O)
    N3CCC(CC3)c4cccc(CN)c4)c5cccc6sc(cc56)C(
    =O)N7CCC(CC7)c8cccc(CN)c8; C[Si](C)(c1cc
    cc2c1cc(s2)C(=O)N3CCC(CC3)c4cccc(c4)CN)O
    [Si](C)(C)c5cccc6c5cc(s6)C(=O)N7CCC(CC7)
    c8cccc(c8)CN; O=C(N2CCC(c1cccc(c1)CN)CC2
    )c4sc3cccc(c3c4)[Si](O[Si](c5cccc6sc(cc5
    6)C(=O)N8CCC(c7cccc(c7)CN)CC8)(C)C)(C)C    		 [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothiene-4,2-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
    2765 2AW
    ZINC000098208119    		 2 C14 H23 N O9 S InChI=1S/C14H23NO9S/c1-14
    (25(22)23,12(13(20)21)15-
    7-4-8-16)9-24-11(19)6-3-2
    -5-10(17)18/h8,12,15H,2-7
    ,9H2,1H3,(H,17,18)(H,20,2
    1)(H,22,23)/t12-,14-/m0/s
    1;
    XJDMDWLRMVEPAR-JSGCOSHPSA-N    		 CC(COC(=O)CCCCC(=O)O)(C(C(=O)O)NCCC=O)S(
    =O)O; O=C(OCC(S(=O)O)(C(C(=O)O)NCCC=O)C)
    CCCCC(=O)O; C[C](COC(=O)CCCCC(O)=O)([CH]
    (NCCC=O)C(O)=O)[S](O)=O; C[C@](COC(=O)CC
    CCC(=O)O)([C@H](C(=O)O)NCCC=O)S(=O)O; C[
    C@](COC(=O)CCCCC(O)=O)([C@@H](NCCC=O)C(O
    )=O)[S](O)=O    		 6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid
    2766 2AX
    ZINC000221803743    		 1 C15 H15 N O4 S InChI=1S/C15H15NO4S/c1-7-
    6-21-14-10(4-9(7)15(19)20
    )12(17)8-2-3-16-5-11(8)13
    (14)18/h2-3,5,7,9-10,14H,
    4,6H2,1H3,(H,19,20)/t7-,9
    +,10+,14+/m0/s1;
    BHJMBPMSJMEWOB-MWMDWWONSA-N    		 C[CH]1CS[CH]2[CH](C[CH]1C(O)=O)C(=O)c3cc
    ncc3C2=O; CC1CSC2C(CC1C(=O)O)C(=O)c3ccnc
    c3C2=O; O=C(O)C1CC2C(=O)c3c(C(=O)C2SCC1C
    )cncc3; C[C@H]1CS[C@@H]2[C@H](C[C@H]1C(=
    O)O)C(=O)c3ccncc3C2=O; C[C@H]1CS[C@@H]2[
    C@H](C[C@H]1C(O)=O)C(=O)c3ccncc3C2=O    		 (3R,4R,5aR,11aR)-3-methyl-6,11-dioxo-2,3,4,5,5a,6,11,11a-octahydrothiepino[3,2-g]isoquinoline-4-carboxylic acid
    2767 2AY
    CHEMBL2431465
    ZINC000095920966    		 2 C26 H26 N2 O6 S InChI=1S/C26H26N2O6S/c1-2
    6(2,3)21-12-16(18-7-6-10-
    27-24(18)29)11-20(23(21)3
    3-4)22-13-15-8-9-17(28-35
    (5,31)32)14-19(15)25(30)3
    4-22/h6-14,28H,1-5H3,(H,2
    7,29);
    KFKYTAVFBQWLAZ-UHFFFAOYSA-N    		 CC(C)(C)c1cc(cc(c1OC)C2=Cc3ccc(cc3C(=O)O
    2)NS(=O)(=O)C)C4=CC=CNC4=O; COc1c(cc(cc1
    C(C)(C)C)C2=CC=CNC2=O)C3=Cc4ccc(N[S](C)(
    =O)=O)cc4C(=O)O3; O=C1NC=CC=C1c4cc(C=2OC
    (=O)c3cc(ccc3C=2)NS(=O)(=O)C)c(OC)c(c4)C
    (C)(C)C    		 N-{3-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1-oxo-1H-isochromen-7-yl}methanesulfonamide
    2768 2AZ
    ZINC000014176322    		 4 C28 H30 Cl N5 O2 InChI=1S/C28H30ClN5O2/c1-
    19-8-10-22(11-9-19)27(35)
    32(16-5-15-30)24(21-12-13
    -21)26-31-34-17-14-23(29)
    25(34)28(36)33(26)18-20-6
    -3-2-4-7-20/h2-4,6-11,14,
    17,21,24H,5,12-13,15-16,1
    8,30H2,1H3/t24-/m1/s1;
    IKORZPHBTIOSSU-XMMPIXPASA-N    		 Cc1ccc(cc1)C(=O)N(CCCN)[C@H](C2CC2)C3=Nn
    4ccc(Cl)c4C(=O)N3Cc5ccccc5; Cc1ccc(cc1)C
    (=O)N(CCCN)[C@H](C2CC2)C3=Nn4ccc(c4C(=O)
    N3Cc5ccccc5)Cl; O=C(c1ccc(cc1)C)N(CCCN)C
    (C2=Nn4c(C(=O)N2Cc3ccccc3)c(Cl)cc4)C5CC5
    ; Cc1ccc(cc1)C(=O)N(CCCN)C(C2CC2)C3=Nn4c
    cc(c4C(=O)N3Cc5ccccc5)Cl; Cc1ccc(cc1)C(=
    O)N(CCCN)[CH](C2CC2)C3=Nn4ccc(Cl)c4C(=O)
    N3Cc5ccccc5    		 N-(3-AMINOPROPYL)-N-[(R)-(3-BENZYL-5-CHLORO-4-OXO-3,4-DIHYDROPYRROLO[2,1-F][1,2,4]TRIAZIN-2-YL)(CYCLOPROPYL)METHYL]-4-METHYLBENZAMIDE
    2769 2B0
    CHEMBL3427368    		 0 C9 H12 N O5 P InChI=1S/C9H12NO5P/c1-6-9
    (12)8(5-11)7(4-10-6)2-3-1
    6(13,14)15/h4-5,12H,2-3H2
    ,1H3,(H2,13,14,15);
    LTUHULTYAHVJIP-UHFFFAOYSA-N    		 Cc1ncc(CC[P](O)(O)=O)c(C=O)c1O; Cc1c(c(c
    (cn1)CCP(=O)(O)O)C=O)O; O=P(O)(O)CCc1cnc
    (c(O)c1C=O)C    		 [2-(4-formyl-5-hydroxy-6-methylpyridin-3-yl)ethyl]phosphonic acid
    2770 2B1
    ZINC000098208120    		 3 C15 H15 N4 O5 P S InChI=1S/C15H15N4O5PS/c1-
    9-14(20)11(10(6-16-9)8-24
    -25(21,22)23)7-17-19-15-1
    8-12-4-2-3-5-13(12)26-15/
    h2-6,20H,7-8H2,1H3,(H2,21
    ,22,23)/b19-17+;
    IRSQGYHNYSBCCK-HTXNQAPBSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN=Nc2sc3ccccc3n2
    )c1O; Cc1c(c(c(cn1)COP(=O)(O)O)CN=Nc2nc3
    ccccc3s2)O; Cc1c(c(c(cn1)COP(=O)(O)O)C/N
    =N/c2nc3ccccc3s2)O; O=P(O)(O)OCc1cnc(c(O
    )c1C/N=N/c2nc3ccccc3s2)C    		 (4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
    2771 2B2
    CHEMBL3286507
    ZINC000098208121    		 1 C14 H13 F3 N2 O S InChI=1S/C14H13F3N2OS/c1-
    9-19-12(8-21-9)10-2-4-11(
    5-3-10)13(20)18-7-6-14(15
    ,16)17/h2-5,8H,6-7H2,1H3,
    (H,18,20);
    SVHPYKNJXNVSQN-UHFFFAOYSA-N    		 Cc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F; Cc
    1nc(cs1)c2ccc(cc2)C(=O)NCCC(F)(F)F; FC(F
    )(F)CCNC(=O)c2ccc(c1nc(sc1)C)cc2    		 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide
    2772 2B3
    CHEMBL3286508
    ZINC000098208122    		 1 C17 H20 F3 N3 O3 S2 InChI=1S/C17H20F3N3O3S2/c
    1-2-9-28(25,26)22-10-15-2
    3-14(11-27-15)12-3-5-13(6
    -4-12)16(24)21-8-7-17(18,
    19)20/h3-6,11,22H,2,7-10H
    2,1H3,(H,21,24);
    YJYLYLYZLFRVRC-UHFFFAOYSA-N    		 CCCS(=O)(=O)NCc1nc(cs1)c2ccc(cc2)C(=O)NC
    CC(F)(F)F; O=S(=O)(NCc1nc(cs1)c2ccc(C(=O
    )NCCC(F)(F)F)cc2)CCC; CCC[S](=O)(=O)NCc1
    scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F    		 4-(2-{[(propylsulfonyl)amino]methyl}-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide
    2773 2B4
    CHEMBL2059002
    ZINC000084706220    		 6 C9 H7 Br O5 InChI=1S/C9H7BrO5/c10-5-1
    -3-6(4-2-5)15-7(8(11)12)9
    (13)14/h1-4,7H,(H,11,12)(
    H,13,14);
    GZMFZHIPGZSUHI-UHFFFAOYSA-N    		 c1cc(ccc1OC(C(=O)O)C(=O)O)Br; OC(=O)C(Oc
    1ccc(Br)cc1)C(O)=O; Brc1ccc(OC(C(=O)O)C(
    =O)O)cc1    		 2-(4-BROMANYLPHENOXY)PROPANEDIOIC ACID
    2774 2B5
    CHEMBL1229883
    ZINC000044459905    		 2 C21 H18 N2 O5 InChI=1S/C21H18N2O5/c1-27
    -16-6-7-17-14(9-16)8-15(2
    3(17)12-20(24)25)11-22-21
    (26)19-10-13-4-2-3-5-18(1
    3)28-19/h2-10H,11-12H2,1H
    3,(H,22,26)(H,24,25);
    CYMXZVQAGCGDHU-UHFFFAOYSA-N    		 COc1ccc2c(c1)cc(n2CC(=O)O)CNC(=O)c3cc4cc
    ccc4o3; COc1ccc2n(CC(O)=O)c(CNC(=O)c3oc4
    ccccc4c3)cc2c1    		 2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid
    2775 2B6
    ZINC000098208123    		 4 C16 H15 N4 O6 P S InChI=1S/C16H15N4O6PS/c1-
    9-14(21)11(10(6-17-9)8-26
    -27(23,24)25)7-18-20-15(2
    2)16-19-12-4-2-3-5-13(12)
    28-16/h2-6,21H,7-8H2,1H3,
    (H2,23,24,25)/b20-18+;
    GUGJKPFDBSWCQD-CZIZESTLSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)C/N=N/C(=O)c2nc
    3ccccc3s2)O; Cc1c(c(c(cn1)COP(=O)(O)O)CN
    =NC(=O)c2nc3ccccc3s2)O; O=P(O)(O)OCc1cnc
    (c(O)c1C/N=N/C(=O)c2nc3ccccc3s2)C; Cc1nc
    c(CO[P](O)(O)=O)c(CN=NC(=O)c2sc3ccccc3n2
    )c1O    		 (4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
    2776 2B7
    CHEMBL3114220
    ZINC000095921006    		 1 C20 H23 N5 O2 S InChI=1S/C20H23N5O2S/c1-4
    -8-22-19(27)24-20-23-16-1
    1-15(14-6-5-9-21-12-14)17
    (26)25(18(16)28-20)10-7-1
    3(2)3/h4-6,9,11-13H,1,7-8
    ,10H2,2-3H3,(H2,22,23,24,
    27);
    HDSYKPYXRVXIRI-UHFFFAOYSA-N    		 O=C1C(=Cc2nc(sc2N1CCC(C)C)NC(=O)NC/C=C)c
    3cccnc3; CC(C)CCN1c2c(nc(s2)NC(=O)NCC=C)
    C=C(C1=O)c3cccnc3; CC(C)CCN1C(=O)C(=Cc2n
    c(NC(=O)NCC=C)sc12)c3cccnc3    		 1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea
    2777 2B8
    CHEMBL3235132
    ZINC000098208124    		 1 C14 H23 N3 O2 InChI=1S/C14H23N3O2/c1-2-
    8-17-10-16-11-9-14(13(18)
    19,5-3-7-15)6-4-12(11)17/
    h10H,2-9,15H2,1H3,(H,18,1
    9)/t14-/m1/s1;
    DPDWQELEXVLQSO-CQSZACIVSA-N    		 CCCn1cnc2C[C@@](CCCN)(CCc12)C(O)=O; CCCn
    1cnc2C[C](CCCN)(CCc12)C(O)=O; CCCn1cnc2c
    1CCC(C2)(CCCN)C(=O)O; CCCn1cnc2c1CC[C@@]
    (C2)(CCCN)C(=O)O; O=C(O)C2(CCc1c(ncn1CCC
    )C2)CCCN    		 (5R)-5-(3-aminopropyl)-1-propyl-4,5,6,7-tetrahydro-1H-benzimidazole-5-carboxylic acid
    2778 2B9
    ZINC000098208125    		 4 C14 H15 N4 O6 P InChI=1S/C14H15N4O6P/c1-9
    -13(19)12(11(6-16-9)8-24-
    25(21,22)23)7-17-18-14(20
    )10-2-4-15-5-3-10/h2-7,16
    ,19H,8H2,1H3,(H2,21,22,23
    )/b12-7-,18-17+;
    GXGBRTHJGGLQAZ-UMMCPOKDSA-N    		 CC1=C(C(=CN=NC(=O)c2ccncc2)C(=CN1)COP(=O
    )(O)O)O; CC1=C(O)C(=CN=NC(=O)c2ccncc2)C(
    =CN1)CO[P](O)(O)=O; O=P(OCC=1C(\C(O)=C(N
    C=1)C)=C\N=N\C(=O)c2ccncc2)(O)O; CC1=C(/
    C(=C\N=N\C(=O)c2ccncc2)/C(=CN1)COP(=O)(O
    )O)O; CC1=C(O)C(=C/N=NC(=O)c2ccncc2)\C(=
    CN1)CO[P](O)(O)=O    		 [(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate
    2779 2BA
    CHEMBL1229884
    ZINC000058661162    		 126 C20 H24 N10 O12 P2 InChI=1S/C20H24N10O12P2/c
    21-15-9-17(25-3-23-15)29(
    5-27-9)19-11(31)13-7(39-1
    9)1-37-43(33,34)42-14-8(2
    -38-44(35,36)41-13)40-20(
    12(14)32)30-6-28-10-16(22
    )24-4-26-18(10)30/h3-8,11
    -14,19-20,31-32H,1-2H2,(H
    ,33,34)(H,35,36)(H2,21,23
    ,25)(H2,22,24,26)/t7-,8-,
    11-,12-,13-,14-,19-,20-/m
    1/s1;
    PDXMFTWFFKBFIN-XPWFQUROSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5
    C(COP(=O)(O4)O)OC(C5O)n6cnc7c6ncnc7N)O)O
    )N; Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(
    =O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O
    [CH]4[CH]3O)n6cnc7c(N)ncnc67; c1nc(c2c(n
    1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P
    @](=O)(O[C@@H]5[C@@H](CO[P@](=O)(O4)O)O[
    C@H]([C@@H]5O)n6cnc7c6ncnc7N)O)O)N; Nc1n
    cnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=O)
    O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P@](O)
    (=O)O[C@H]4[C@H]3O)n6cnc7c(N)ncnc67; O=P
    5(OCC7OC(n1c2ncnc(N)c2nc1)C(O)C7OP(=O)(O
    )OCC6OC(n3c4ncnc(N)c4nc3)C(O)C6O5)O    		 (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide;
    bis-(3',5')-cyclic-dimeric-Adenosine-monophosphate
    2780 2BB
    ZINC000001542962    		 2 C16 H31 N3 O5 InChI=1S/C16H31N3O5/c1-9(
    2)8-10(11(20)14(22)18-24)
    13(21)17-12(16(3,4)5)15(2
    3)19(6)7/h9-12,20,24H,8H2
    ,1-7H3,(H,17,21)(H,18,22)
    /t10-,11+,12-/m1/s1;
    USHCFFHZEHRVBD-GRYCIOLGSA-N    		 CC(C)CC(C(C(=O)NO)O)C(=O)NC(C(=O)N(C)C)C
    (C)(C)C; CC(C)C[CH]([CH](O)C(=O)NO)C(=O)
    N[CH](C(=O)N(C)C)C(C)(C)C; CC(C)C[C@H]([
    C@H](O)C(=O)NO)C(=O)N[C@H](C(=O)N(C)C)C(
    C)(C)C; O=C(NO)C(O)C(C(=O)NC(C(=O)N(C)C)
    C(C)(C)C)CC(C)C; CC(C)C[C@H]([C@@H](C(=O
    )NO)O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C    		 (2S,3R)-N~4~-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide
    2781 2BC
    CHEMBL492513
    DB06949
    ZINC000040422706    		 2 C18 H12 Br2 N2 O3 InChI=1S/C18H12Br2N2O3/c1
    9-14-8-13(16(23)15(20)17(
    14)24)9-21-22-18(25)12-6-
    5-10-3-1-2-4-11(10)7-12/h
    1-9,23-24H,(H,22,25)/b21-
    9+;
    LVLHTGJPIBVDTM-ZVBGSRNCSA-N    		 c1ccc2cc(ccc2c1)C(=O)NN=Cc3cc(c(c(c3O)Br
    )O)Br; Oc1c(Br)cc(/C=N/NC(=O)c2ccc3ccccc
    3c2)c(O)c1Br; Oc1c(Br)cc(C=NNC(=O)c2ccc3
    ccccc3c2)c(O)c1Br; Brc1cc(c(O)c(Br)c1O)\
    C=N\NC(=O)c3cc2ccccc2cc3; c1ccc2cc(ccc2c
    1)C(=O)N/N=C/c3cc(c(c(c3O)Br)O)Br    		 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide
    2782 2BD
    ZINC000058632032    		 0 C14 H19 N4 O8 P InChI=1S/C14H19N4O8P/c1-2
    -8(4-19)17-7-16-13-12(14(
    17)21)15-6-18(13)11-3-9(2
    0)10(26-11)5-25-27(22,23)
    24/h2,6-11,19-20H,1,3-5H2
    ,(H2,22,23,24)/t8-,9-,10+
    ,11+/m0/s1;
    LXPLTWVTQXOUTK-UKKRHICBSA-N    		 C=C[C@@H](CO)N1C=Nc2c(ncn2[C@H]3CC([C@H]
    (O3)COP(=O)(O)O)O)C1=O; OC[CH](C=C)N1C=N
    c2n(cnc2C1=O)[CH]3C[CH](O)[CH](CO[P](O)(
    O)=O)O3; C=CC(CO)N1C=Nc2c(ncn2C3CC(C(O3)
    COP(=O)(O)O)O)C1=O; O=C1c2ncn(c2N=CN1C(\
    C=C)CO)C3OC(C(O)C3)COP(=O)(O)O; OC[C@H](
    C=C)N1C=Nc2n(cnc2C1=O)[C@H]3C[C@H](O)[C@
    @H](CO[P](O)(O)=O)O3    		 N1-(1-HYDROXY-3-BUTEN-2(S)-YL)-2'-DEOXYINOSINE MONO PHOSPHORIC ACID
    2783 2BE
    CHEMBL474024
    DB06950
    ZINC000040913559    		 4 C14 H9 Br2 Cl N2 O3 InChI=1S/C14H9Br2ClN2O3/c
    15-10-5-8(12(20)11(16)13(
    10)21)6-18-19-14(22)7-1-3
    -9(17)4-2-7/h1-6,20-21H,(
    H,19,22)/b18-6+;
    ZDMUFSJTENTNDA-NGYBGAFCSA-N    		 c1cc(ccc1C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br)C
    l; c1cc(ccc1C(=O)N/N=C/c2cc(c(c(c2O)Br)O
    )Br)Cl; Brc1cc(c(O)c(Br)c1O)\C=N\NC(=O)c
    2ccc(Cl)cc2; Oc1c(Br)cc(C=NNC(=O)c2ccc(C
    l)cc2)c(O)c1Br; Oc1c(Br)cc(/C=N/NC(=O)c2
    ccc(Cl)cc2)c(O)c1Br    		 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
    2784 2BF
    CHEMBL1186230
    DB03577    		 4 C14 H16 N O3 P InChI=1S/C14H16NO3P/c16-1
    9(17,18)14(13-9-5-2-6-10-
    13)15-11-12-7-3-1-4-8-12/
    h1-10,14-15H,11H2,(H2,16,
    17,18)/t14-/m1/s1;
    SLMGIUOAZCYKPE-CQSZACIVSA-N    		 O[P](O)(=O)[C@@H](NCc1ccccc1)c2ccccc2; O
    [P](O)(=O)[CH](NCc1ccccc1)c2ccccc2; c1cc
    c(cc1)CNC(c2ccccc2)P(=O)(O)O; c1ccc(cc1)
    CN[C@@H](c2ccccc2)P(=O)(O)O; O=P(O)(O)C(
    NCc1ccccc1)c2ccccc2    		 ALPHA-BENZYL-AMINOBENZYL-PHOSPHONIC ACID
    2785 2BG
    CHEMBL1770734
    ZINC000000158627    		 2 C8 H8 N2 S InChI=1S/C8H8N2S/c9-5-8-1
    0-6-3-1-2-4-7(6)11-8/h1-4
    H,5,9H2;
    VLBUERZRFSORRZ-UHFFFAOYSA-N    		 n1c2ccccc2sc1CN; c1ccc2c(c1)nc(s2)CN; NC
    c1sc2ccccc2n1    		 1-(1,3-benzothiazol-2-yl)methanamine
    2786 2BH
    DB04585
    ZINC000169748487    		 3 C6 H13 B N O5 InChI=1S/C6H13BNO5/c8-5(6
    (9)10)3-1-2-4-7(11,12)13/
    h2,4-5,11-13H,1,3,8H2,(H,
    9,10)/q-1/b4-2+/t5-/m0/s1;
    CCCYGXMAMSUXAV-FYTLMZHYSA-N    		 [B-](C=CCCC(C(=O)O)N)(O)(O)O; N[CH](CCC=
    C[B-](O)(O)O)C(O)=O; [B-](\C=C\CC[C@@H](
    C(=O)O)N)(O)(O)O; N[C@@H](CC\C=C\[B-](O)
    (O)O)C(O)=O; O=C(O)C(N)CC/C=C/[B-](O)(O)
    O    		 [(1E,5S)-5-AMINO-5-CARBOXYPENT-1-ENYL](TRIHYDROXY)BORATE(1-);
    DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID
    2787 2BI
    CHEMBL2376565
    ZINC000002380858    		 2 C10 H7 Cl3 N2 O3 S InChI=1S/C10H7Cl3N2O3S/c1
    -5-2-10(14-18-5)15-19(16,
    17)9-4-7(12)6(11)3-8(9)13
    /h2-4H,1H3,(H,14,15);
    HFFXLYHRNRKAPM-UHFFFAOYSA-N    		 Cc1cc(no1)NS(=O)(=O)c2cc(c(cc2Cl)Cl)Cl;
    Cc1onc(N[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1
    ; O=S(=O)(Nc1noc(c1)C)c2cc(Cl)c(Cl)cc2Cl    		 2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
    2788 2BJ
    ZINC000095921142    		 4 C22 H18 N2 O6 InChI=1S/C22H18N2O6/c1-13
    -6-8-18(10-14(13)2)30-17-
    5-3-4-15(11-17)23-21(25)2
    0-12-16(24(28)29)7-9-19(2
    0)22(26)27/h3-12H,1-2H3,(
    H,23,25)(H,26,27);
    GQGBAJUULMBPOF-UHFFFAOYSA-N    		 Cc1ccc(Oc2cccc(NC(=O)c3cc(ccc3C(O)=O)[N+
    ]([O-])=O)c2)cc1C; Cc1ccc(cc1C)Oc2cccc(c
    2)NC(=O)c3cc(ccc3C(=O)O)[N+](=O)[O-]; [O
    -][N+](=O)c1cc(c(C(=O)O)cc1)C(=O)Nc3cccc
    (Oc2ccc(c(c2)C)C)c3    		 2-{[3-(3,4-dimethylphenoxy)phenyl]carbamoyl}-4-nitrobenzoic acid
    2789 2BK
    ZINC000002047762    		 5 C12 H19 N2 O8 P InChI=1S/C12H19N2O8P/c1-6
    -11(16)9(4-14-10(7(2)15)1
    2(17)18)8(3-13-6)5-22-23(
    19,20)21/h3,7,10,14-16H,4
    -5H2,1-2H3,(H,17,18)(H2,1
    9,20,21)/t7-,10-/m0/s1;
    IZWQBQLGLAKRMN-XVKPBYJWSA-N    		 C[C@H](O)[C@H](NCc1c(O)c(C)ncc1CO[P](O)(
    O)=O)C(O)=O; Cc1c(c(c(cn1)COP(=O)(O)O)CN
    C(C(C)O)C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O
    )O)CN[C@@H]([C@H](C)O)C(=O)O)O; O=C(O)C(
    NCc1c(cnc(c1O)C)COP(=O)(O)O)C(O)C; C[CH]
    (O)[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(
    O)=O    		 N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-allothreonine
    2790 2BL
    DB06951
    ZINC000002047341    		 1 C13 H17 N O6 S InChI=1S/C13H17NO6S/c1-3-
    10(12(15)16)11(13(17)18)1
    4-21(19,20)9-6-4-8(2)5-7-
    9/h4-7,10-11,14H,3H2,1-2H
    3,(H,15,16)(H,17,18)/t10-
    ,11+/m1/s1;
    KPHLTCNXHCHMOW-MNOVXSKESA-N    		 CCC(C(C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C(=O)
    O; CC[C@H]([C@@H](C(=O)O)NS(=O)(=O)c1ccc
    (cc1)C)C(=O)O; CC[CH]([CH](N[S](=O)(=O)c
    1ccc(C)cc1)C(O)=O)C(O)=O; O=S(=O)(c1ccc(
    cc1)C)NC(C(=O)O)C(C(=O)O)CC; CC[C@H]([C@
    H](N[S](=O)(=O)c1ccc(C)cc1)C(O)=O)C(O)=O    		 (3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid
    2791 2BM
    CHEMBL1229889    		 11 C H2 Br2 InChI=1S/CH2Br2/c2-1-3/h1
    H2;
    FJBFPHVGVWTDIP-UHFFFAOYSA-N    		 C(Br)Br; BrCBr DIBROMOMETHANE
    2792 2BN
    DB02409    		 2 C9 H17 N InChI=1S/C9H17N/c1-8(2)7-
    4-5-9(8,3)10-6-7/h7,10H,4
    -6H2,1-3H3/t7-,9-/m1/s1;
    OLTRGBMOWPXXIG-VXNVDRBHSA-N    		 CC1(C)[C@@H]2CC[C@@]1(C)NC2; N2C1(CCC(C1
    (C)C)C2)C; CC1([C@@H]2CC[C@]1(NC2)C)C; C
    C1(C)[CH]2CC[C]1(C)NC2; CC1(C2CCC1(NC2)C
    )C    		 (1R,4S)-2-AZABORNANE
    2793 2BO
    ZINC000006545593    		 10 C12 H19 N2 O8 P InChI=1S/C12H19N2O8P/c1-6
    -11(16)9(4-14-10(7(2)15)1
    2(17)18)8(3-13-6)5-22-23(
    19,20)21/h3,7,10,14-16H,4
    -5H2,1-2H3,(H,17,18)(H2,1
    9,20,21)/t7-,10+/m1/s1;
    IZWQBQLGLAKRMN-XCBNKYQSSA-N    		 C[C@@H](O)[C@H](NCc1c(O)c(C)ncc1CO[P](O)
    (O)=O)C(O)=O; Cc1c(c(c(cn1)COP(=O)(O)O)C
    NC(C(C)O)C(=O)O)O; O=C(O)C(NCc1c(cnc(c1O
    )C)COP(=O)(O)O)C(O)C; Cc1c(c(c(cn1)COP(=
    O)(O)O)CN[C@@H]([C@@H](C)O)C(=O)O)O; C[C
    H](O)[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)
    C(O)=O    		 N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-threonine
    2794 2BP
    CHEMBL388594
    ZINC000018544062    		 0 C5 H5 N5 InChI=1S/C5H5N5/c6-5-7-1-
    3-4(10-5)9-2-8-3/h1-2H,(H
    3,6,7,8,9,10);
    MWBWWFOAEOYUST-UHFFFAOYSA-N    		 n1cc2ncnc2nc1N; c1c2c([nH]cn2)nc(n1)N; N
    c1ncc2nc[nH]c2n1    		 9H-purin-2-amine;
    2-AMINOPURINE
    2795 2BQ
    CHEMBL1556176
    ZINC000002170222    		 1 C9 H12 Cl N O4 S InChI=1S/C9H12ClNO4S/c10-
    8-3-1-7(2-4-8)9(12,5-11)6
    -16(13,14)15/h1-4,12H,5-6
    ,11H2,(H,13,14,15)/t9-/m0
    /s1;
    WBSMZVIMANOCNX-VIFPVBQESA-N    		 NC[C](O)(C[S](O)(=O)=O)c1ccc(Cl)cc1; NC[
    C@](O)(C[S](O)(=O)=O)c1ccc(Cl)cc1; c1cc(
    ccc1C(CN)(CS(=O)(=O)O)O)Cl; c1cc(ccc1[C@
    ](CN)(CS(=O)(=O)O)O)Cl; Clc1ccc(cc1)C(O)
    (CN)CS(=O)(=O)O    		 2-hydroxysaclofen;
    (2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid
    2796 2BR
    CHEMBL186007
    DB04586
    ZINC000000388200    		 1 C6 H5 Br O InChI=1S/C6H5BrO/c7-5-3-1
    -2-4-6(5)8/h1-4,8H;
    VADKRMSMGWJZCF-UHFFFAOYSA-N    		 c1ccc(c(c1)O)Br; Brc1ccccc1O; Oc1ccccc1B
    r    		 2-BROMOPHENOL;
    BROMOPHENOL
    2797 2BS
    CHEMBL95874
    ZINC000000050705    		 1 C10 H10 N2 O2 S InChI=1S/C10H10N2O2S/c1-2
    -14-9(13)6-3-4-7-8(5-6)15
    -10(11)12-7/h3-5H,2H2,1H3
    ,(H2,11,12);
    VYJSGJXWKSDUSG-UHFFFAOYSA-N    		 CCOC(=O)c1ccc2nc(N)sc2c1; CCOC(=O)c1ccc2
    c(c1)sc(n2)N    		 ethyl 2-amino-1,3-benzothiazole-6-carboxylate;
    2-amino-benzothiazole-6-carboxylic acid ethyl ester
    2798 2BT
    DB04587
    ZINC000058633308    		 0 C14 H23 N2 O9 P InChI=1S/C14H23N2O9P/c1-3
    -4-5-23-11-10(17)9(7-24-2
    6(20,21)22)25-13(11)16-6-
    8(2)12(18)15-14(16)19/h6,
    9-11,13,17H,3-5,7H2,1-2H3
    ,(H,15,18,19)(H2,20,21,22
    )/t9-,10-,11-,13-/m1/s1;
    WSAMAMLAATZRPR-PRULPYPASA-N    		 CCCCO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(
    =O)NC2=O)C)COP(=O)(O)O)O; CCCCO[CH]1[CH]
    (O)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O
    )NC2=O; O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OCC
    CC)COP(=O)(O)O; CCCCOC1C(C(OC1N2C=C(C(=O
    )NC2=O)C)COP(=O)(O)O)O; CCCCO[C@@H]1[C@H
    ](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)
    C(=O)NC2=O    		 2'-O-BUTYL-THYMIDINE;
    2'-O-BUTYL-5-METHYLURIDINE
    2799 2BU
    ZINC000058655688    		 0 C14 H22 N5 O9 P InChI=1S/C14H22N5O9P/c20-
    3-9(23)8(22)2-15-13-12-14
    (17-5-16-13)19(6-18-12)11
    -1-7(21)10(28-11)4-27-29(
    24,25)26/h5-11,20-23H,1-4
    H2,(H,15,16,17)(H2,24,25,
    26)/t7-,8+,9-,10+,11+/m0/
    s1;
    AIFKZZYQDFSUSI-OGBGREFGSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3
    )COP(=O)(O)O)O)NC[C@H]([C@H](CO)O)O; O=P
    (O)(O)OCC3OC(n2cnc1c(ncnc12)NCC(O)C(O)CO
    )CC3O; OC[CH](O)[CH](O)CNc1ncnc2n(cnc12)
    [CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3; OC[C
    @H](O)[C@H](O)CNc1ncnc2n(cnc12)[C@H]3C[C
    @H](O)[C@@H](CO[P](O)(O)=O)O3; c1nc(c2c(
    n1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)NCC(C(C
    O)O)O    		 (2S,3S)-N6-(2,3,4-TRIHYDROXYBUTYL)-2'-DEOXYADENOSINE MONO PHOSPHORIC ACID
    2800 2BV
    CHEMBL1213187
    ZINC000031544793    		 3 C18 H28 Cl2 N O3 P InChI=1S/C18H28Cl2NO3P/c1
    -13(15-7-8-17(19)18(20)9-
    15)21-10-16(22)12-25(23,2
    4)11-14-5-3-2-4-6-14/h7-9
    ,13-14,16,21-22H,2-6,10-1
    2H2,1H3,(H,23,24)/t13-,16
    -/m0/s1;
    JGGVBBYJRQOPPA-BBRMVZONSA-N    		 C[CH](NC[CH](O)C[P](O)(=O)CC1CCCCC1)c2cc
    c(Cl)c(Cl)c2; C[C@@H](c1ccc(c(c1)Cl)Cl)N
    C[C@@H](CP(=O)(CC2CCCCC2)O)O; CC(c1ccc(c
    (c1)Cl)Cl)NCC(CP(=O)(CC2CCCCC2)O)O; C[C@
    H](NC[C@H](O)C[P](O)(=O)CC1CCCCC1)c2ccc(
    Cl)c(Cl)c2; Clc1ccc(cc1Cl)C(NCC(O)CP(=O)
    (O)CC2CCCCC2)C    		 (R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid;
    CGP 54626
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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