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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
    8601 6ZT
    CHEMBL3691739
    ZINC000205627311    		 1 C32 H34 Cl2 N4 O3 InChI=1S/C32H34Cl2N4O3/c1
    -19(2)30-28-29(35-38(30)2
    4-9-7-8-10-26(24)40-6)32(
    39)37(31(28)23-13-11-21(3
    3)17-20(23)3)25-18-22(34)
    12-14-27(25)41-16-15-36(4
    )5/h7-14,17-19,31H,15-16H
    2,1-6H3/t31-/m0/s1;
    YBMQYNARIZUNIO-HKBQPEDESA-N    		 COc1ccccc1n2nc3C(=O)N([C@@H](c4ccc(Cl)cc
    4C)c3c2C(C)C)c5cc(Cl)ccc5OCCN(C)C; Cc1cc
    (ccc1C2c3c(nn(c3C(C)C)c4ccccc4OC)C(=O)N2
    c5cc(ccc5OCCN(C)C)Cl)Cl; Cc1cc(ccc1[C@H]
    2c3c(nn(c3C(C)C)c4ccccc4OC)C(=O)N2c5cc(c
    cc5OCCN(C)C)Cl)Cl; COc1ccccc1n2nc3C(=O)N
    ([CH](c4ccc(Cl)cc4C)c3c2C(C)C)c5cc(Cl)cc
    c5OCCN(C)C    		 (4~{S})-5-[5-chloranyl-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloranyl-2-methyl-phenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-6-one
    8602 6ZU
    CHEMBL4072973
    ZINC000003131800    		 1 C18 H16 O5 S InChI=1S/C18H16O5S/c1-12-
    15-9-8-14(23-24(2,20)21)1
    1-17(15)22-18(19)16(12)10
    -13-6-4-3-5-7-13/h3-9,11H
    ,10H2,1-2H3;
    FNVRQJZWEFVUOH-UHFFFAOYSA-N    		 CC1=C(Cc2ccccc2)C(=O)Oc3cc(O[S](C)(=O)=O
    )ccc13; CC1=C(C(=O)Oc2c1ccc(c2)OS(=O)(=O
    )C)Cc3ccccc3; c23OC(=O)C(Cc1ccccc1)=C(C)
    c2ccc(c3)OS(C)(=O)=O    		 3-benzyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl methanesulfonate
    8603 6ZV
    CHEMBL3301610
    DB12001
    ZINC000072318121    		 5 C27 H32 F2 N8 InChI=1S/C27H32F2N8/c1-5-
    35-8-10-36(11-9-35)16-19-
    6-7-24(30-14-19)33-27-31-
    15-22(29)25(34-27)20-12-2
    1(28)26-23(13-20)37(17(2)
    3)18(4)32-26/h6-7,12-15,1
    7H,5,8-11,16H2,1-4H3,(H,3
    0,31,33,34);
    UZWDCWONPYILKI-UHFFFAOYSA-N    		 CCN1CCN(CC1)Cc2ccc(Nc3ncc(F)c(n3)c4cc(F)
    c5nc(C)n(C(C)C)c5c4)nc2; C(C)N1CCN(CC1)C
    c5ccc(Nc2nc(c(F)cn2)c4cc3c(nc(C)n3C(C)C)
    c(c4)F)nc5; CCN1CCN(CC1)Cc2ccc(nc2)Nc3nc
    c(c(n3)c4cc5c(c(c4)F)nc(n5C(C)C)C)F    		 N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]py rimidin-2-amine;
    Abemaciclib
    8604 6ZW
    CHEMBL315348
    ZINC000000057145    		 10 C14 H17 N O2 InChI=1S/C14H17NO2/c1-4-1
    5(5-2)11-6-7-12-10(3)8-14
    (16)17-13(12)9-11/h6-9H,4
    -5H2,1-3H3;
    AFYCEAFSNDLKSX-UHFFFAOYSA-N    		 O=C2Oc1cc(ccc1C(=C2)C)N(CC)CC; CCN(CC)c1
    ccc2c(c1)OC(=O)C=C2C; CCN(CC)c1ccc2C(=CC
    (=O)Oc2c1)C    		 7-(diethylamino)-4-methyl-2H-1-benzopyran-2-one
    8605 6ZX
    ZINC000011628506    		 1 C10 H9 Cl O2 InChI=1S/C10H9ClO2/c1-7(6
    -10(12)13)8-2-4-9(11)5-3-
    8/h2-6H,1H3,(H,12,13)/b7-
    6+;
    SINDTVUVNPIJMY-VOTSOKGWSA-N    		 CC(=CC(=O)O)c1ccc(cc1)Cl; C/C(=C\C(=O)O)
    /c1ccc(cc1)Cl; CC(=CC(O)=O)c1ccc(Cl)cc1;
    CC(=C/C(O)=O)\c1ccc(Cl)cc1    		 (E)-3-(4-chlorophenyl)but-2-enoic acid
    8606 6ZY
    CHEMBL1335126
    ZINC000004743756    		 1 C22 H25 N O4 InChI=1S/C22H25NO4/c1-13-
    15(3)26-19-12-20-18(11-17
    (13)19)14(2)16(22(25)27-2
    0)7-8-21(24)23-9-5-4-6-10
    -23/h11-12H,4-10H2,1-3H3;
    SHGFQSFSJDFZLK-UHFFFAOYSA-N    		 Cc1oc2cc3OC(=O)C(=C(C)c3cc2c1C)CCC(=O)N4
    CCCCC4; C2(=O)C(CCC(=O)N1CCCCC1)=C(c3c(O
    2)cc4c(c3)c(c(o4)C)C)C; Cc1c(oc2c1cc3c(c
    2)OC(=O)C(=C3C)CCC(=O)N4CCCCC4)C    		 2,3,5-trimethyl-6-[3-oxo-3-(piperidin-1-yl)propyl]-7H-furo[3,2-g][1]benzopyran-7-one
    8607 6ZZ
    CHEMBL3545110
    DB11730
    ZINC000072316335    		 1 C23 H30 N8 O InChI=1S/C23H30N8O/c1-29(
    2)22(32)19-13-16-14-26-23
    (28-21(16)31(19)17-5-3-4-
    6-17)27-20-8-7-18(15-25-2
    0)30-11-9-24-10-12-30/h7-
    8,13-15,17,24H,3-6,9-12H2
    ,1-2H3,(H,25,26,27,28);
    RHXHGRAEPCAFML-UHFFFAOYSA-N    		 c1(nc2c(cn1)cc(C(N(C)C)=O)n2C3CCCC3)Nc4n
    cc(cc4)N5CCNCC5; CN(C)C(=O)c1cc2cnc(nc2n
    1C3CCCC3)Nc4ccc(cn4)N5CCNCC5; CN(C)C(=O)
    c1cc2cnc(Nc3ccc(cn3)N4CCNCC4)nc2n1C5CCCC
    5    		 7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;
    Ribociclib
    8608 700
    CHEMBL335954
    DB03744
    ZINC000002046793    		 18 C22 H20 Cl N3 O4 InChI=1S/C22H20ClN3O4/c23
    -16-6-7-17-14(9-16)10-18(
    24-17)20(27)25-19(8-13-4-
    2-1-3-5-13)21(28)26-11-15
    (12-26)22(29)30/h1-7,9-10
    ,15,19,24H,8,11-12H2,(H,2
    5,27)(H,29,30)/t19-/m0/s1;
    RONLONYAIBUEKT-IBGZPJMESA-N    		 O=C(O)C4CN(C(=O)C(NC(=O)c2cc1cc(Cl)ccc1n
    2)Cc3ccccc3)C4; c1ccc(cc1)CC(C(=O)N2CC(C
    2)C(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)Cl; c1c
    cc(cc1)C[C@@H](C(=O)N2CC(C2)C(=O)O)NC(=O
    )c3cc4cc(ccc4[nH]3)Cl; OC(=O)[C@H]1CN(C1
    )C(=O)[C@H](Cc2ccccc2)NC(=O)c3[nH]c4ccc(
    Cl)cc4c3; OC(=O)[CH]1CN(C1)C(=O)[CH](Cc2
    ccccc2)NC(=O)c3[nH]c4ccc(Cl)cc4c3    		 [5-CHLORO-1H-INDOL-2-CARBONYL-PHENYLALANINYL]-AZETIDINE-3-CARBOXYLIC ACID;
    CP403700;
    (S)-1-{2-[(5-CHLORO-1H-INDOLE-2-CARBONYL)-AMINO]-3-PHENYL-PROPIONYL}-AZETIDINE-3-CARBOXYLATE
    8609 701
    CHEMBL391640
    DB07211
    ZINC000016052246    		 2 C18 H24 Cl N3 O5 S2 InChI=1S/C18H24ClN3O5S2/c
    1-12(15-3-4-16(19)28-15)1
    1-29(25,26)20-14-5-6-22(1
    8(14)24)13(2)17(23)21-7-9
    -27-10-8-21/h3-4,11,13-14
    ,20H,5-10H2,1-2H3/b12-11+
    /t13-,14-/m0/s1;
    YMJHMJLNQLVUAV-GHYUOPHCSA-N    		 Clc3sc(/C(=C/S(=O)(=O)NC2C(=O)N(C(C(=O)N
    1CCOCC1)C)CC2)C)cc3; C[CH](N1CC[CH](N[S]
    (=O)(=O)C=C(C)c2sc(Cl)cc2)C1=O)C(=O)N3CC
    OCC3; C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C
    2=O)NS(=O)(=O)\C=C(/C)\c3ccc(s3)Cl; C[C@
    H](N1CC[C@H](N[S](=O)(=O)/C=C(C)/c2sc(Cl
    )cc2)C1=O)C(=O)N3CCOCC3; CC(C(=O)N1CCOCC
    1)N2CCC(C2=O)NS(=O)(=O)C=C(C)c3ccc(s3)Cl    		 (2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE-1-SULFONAMIDE
    8610 702
    ZINC000013746416    		 1 C23 H25 O7 P S InChI=1S/C23H25O7PS/c24-3
    1(25,26)23(32(27,28)29)15
    -7-11-19-10-6-13-21(17-19
    )30-22-14-5-4-12-20(22)16
    -18-8-2-1-3-9-18/h1-6,8-1
    0,12-14,17,23H,7,11,15-16
    H2,(H2,24,25,26)(H,27,28,
    29)/t23-/m1/s1;
    ZMOCESLEEQXYRI-HSZRJFAPSA-N    		 O[P](O)(=O)[C@@H](CCCc1cccc(Oc2ccccc2Cc3
    ccccc3)c1)[S](O)(=O)=O; c1ccc(cc1)Cc2ccc
    cc2Oc3cccc(c3)CCC[C@H](P(=O)(O)O)S(=O)(=
    O)O; O[P](O)(=O)[CH](CCCc1cccc(Oc2ccccc2
    Cc3ccccc3)c1)[S](O)(=O)=O; c1ccc(cc1)Cc2
    ccccc2Oc3cccc(c3)CCCC(P(=O)(O)O)S(=O)(=O
    )O    		 (1R)-4-[3-(2-benzylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid
    8611 703
    DB03507
    ZINC000012503715    		 1 C21 H20 N4 O4 S2 InChI=1S/C21H20N4O4S2/c26
    -20-17-13-19-16(12-18(31-
    19)14-3-1-4-15(11-14)25(2
    7)28)24(17)21(30)23(20)6-
    2-5-22-7-9-29-10-8-22/h1,
    3-4,11-13H,2,5-10H2;
    UXGUZFZBZPPZGL-UHFFFAOYSA-N    		 [O-][N+](=O)c1cccc(c1)c2sc3cc4n(C(=S)N(C
    CCN5CCOCC5)C4=O)c3c2; [O-][N+](=O)c1cccc
    (c1)c4sc3cc2C(=O)N(C(=S)n2c3c4)CCCN5CCOC
    C5; c1cc(cc(c1)[N+](=O)[O-])c2cc3c(s2)cc
    4n3C(=S)N(C4=O)CCCN5CCOCC5    		 5-(3-MORPHOLIN-4-YL-PROPYL)-2-(3-NITRO-PHENYL)-4-THIOXO-4,5-DIHYDRO-1-THIA-3B,5-DIAZA-CYCLOPENTA[A]PENTALEN-6-ONE;
    6-[3-(4-MORPHOLINYL)PROPYL]-2-(3-NITROPHENYL)-5-THIOXO-5,6,-DIHYDRO-7H-THIENOL[2',3':4,5]PYRROLO[1,2-C] IMIDAZOL-7-ONE
    8612 704
    CHEMBL3317969
    ZINC000098208558    		 1 C16 H16 Cl F N6 O InChI=1S/C16H16ClFN6O/c1-
    8(16(25)24(2)3)22-15-12(1
    8)7-21-14(23-15)11-6-20-1
    3-10(11)4-9(17)5-19-13/h4
    -8H,1-3H3,(H,19,20)(H,21,
    22,23)/t8-/m0/s1;
    RYLYZVYXGULJRD-QMMMGPOBSA-N    		 CC(C(=O)N(C)C)Nc1c(cnc(n1)c2c[nH]c3c2cc(
    cn3)Cl)F; O=C(N(C)C)C(Nc1nc(ncc1F)c3c2cc
    (Cl)cnc2nc3)C; C[C@@H](C(=O)N(C)C)Nc1c(c
    nc(n1)c2c[nH]c3c2cc(cn3)Cl)F; C[C@H](Nc1
    nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)N(C)C
    ; C[CH](Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23
    )C(=O)N(C)C    		 N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N,N-dimethyl-L-alaninamide
    8613 705
    ZINC000058639063    		 2 C28 H29 F N6 O6 InChI=1S/C28H29FN6O6/c1-2
    -9-30-25-21-26(33-13-32-2
    5)35(14-34-21)28-24(39)23
    (38)20(41-28)4-3-10-31-27
    (40)18-11-16(12-19(36)22(
    18)37)15-5-7-17(29)8-6-15
    /h3-8,11-14,20,23-24,28,3
    6-39H,2,9-10H2,1H3,(H,31,
    40)(H,30,32,33)/b4-3+/t20
    -,23-,24-,28-/m1/s1;
    ZTSZMLSDNBUFMA-WIRSHZJASA-N    		 CCCNc1ncnc2n(cnc12)[C@@H]3O[C@H](/C=C/CN
    C(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@@H](O)
    [C@H]3O; CCCNc1c2c(ncn1)n(cn2)[C@H]3[C@@
    H]([C@@H]([C@H](O3)\C=C\CNC(=O)c4cc(cc(c
    4O)O)c5ccc(cc5)F)O)O; Fc1ccc(cc1)c2cc(c(
    O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34
    )NCCC)C(O)C5O; CCCNc1c2c(ncn1)n(cn2)C3C(
    C(C(O3)C=CCNC(=O)c4cc(cc(c4O)O)c5ccc(cc5
    )F)O)O; CCCNc1ncnc2n(cnc12)[CH]3O[CH](C=
    CCNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[CH](O
    )[CH]3O    		 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-propylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
    8614 706
    CHEMBL572881
    DB05575
    ZINC000018710082    		 2 C22 H23 N5 O InChI=1S/C22H23N5O/c1-22(
    2)14-26-19-12-16(5-6-18(1
    9)22)27-21(28)17-4-3-9-24
    -20(17)25-13-15-7-10-23-1
    1-8-15/h3-12,26H,13-14H2,
    1-2H3,(H,24,25)(H,27,28);
    RAHBGWKEPAQNFF-UHFFFAOYSA-N    		 CC1(CNc2c1ccc(c2)NC(=O)c3cccnc3NCc4ccncc
    4)C; CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccnc
    c4)ccc12; O=C(c2cccnc2NCc1ccncc1)Nc3ccc4
    c(c3)NCC4(C)C    		 N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide
    8615 707 0 C11 H12 Br N O4 InChI=1S/C11H12BrNO4/c1-1
    7-9-3-2-7(6-8(9)12)11(16)
    13-5-4-10(14)15/h2-3,6H,4
    -5H2,1H3,(H,13,16)(H,14,1
    5);
    QQTLIHUHLCMOMN-UHFFFAOYSA-N    		 COc1ccc(cc1Br)C(=O)NCCC(O)=O; O=C(O)CCNC
    (c1cc(c(OC)cc1)Br)=O; COc1ccc(cc1Br)C(=O
    )NCCC(=O)O    		 N-(3-bromo-4-methoxybenzoyl)-beta-alanine
    8616 708 1 C29 H26 Cl3 N O5 S InChI=1S/C29H26Cl3NO5S/c1
    -17(2)27-22(26(33-38-27)1
    6-39(36)28-23(30)7-4-8-24
    (28)31)15-37-21-12-11-19(
    25(32)14-21)10-9-18-5-3-6
    -20(13-18)29(34)35/h3-14,
    17,36,39H,15-16H2,1-2H3,(
    H,34,35)/b10-9+;
    MUAOISKUROHRCK-MDZDMXLPSA-N    		 CC(C)c1onc(C[SH](O)c2c(Cl)cccc2Cl)c1COc3
    ccc(C=Cc4cccc(c4)C(O)=O)c(Cl)c3; O=C(O)c
    1cccc(c1)\C=C\c4ccc(OCc2c(onc2CS(O)c3c(C
    l)cccc3Cl)C(C)C)cc4Cl; CC(C)c1onc(C[SH](
    O)c2c(Cl)cccc2Cl)c1COc3ccc(/C=C/c4cccc(c
    4)C(O)=O)c(Cl)c3; CC(C)c1c(c(no1)CS(c2c(
    cccc2Cl)Cl)O)COc3ccc(c(c3)Cl)C=Cc4cccc(c
    4)C(=O)O; CC(C)c1c(c(no1)C[S@H](c2c(cccc
    2Cl)Cl)O)COc3ccc(c(c3)Cl)\C=C\c4cccc(c4)
    C(=O)O    		 3-[(E)-2-(2-chloro-4-{[3-{[(R)-(2,6-dichlorophenyl)(hydroxy)-lambda~4~-sulfanyl]methyl}-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
    8617 709
    DB07212
    ZINC000038189525    		 1 C19 H17 N3 O2 InChI=1S/C19H17N3O2/c1-11
    -14(5-3-7-17(11)23)19(24)
    22-16-6-2-4-12-8-9-13(18(
    20)21)10-15(12)16/h2-10,2
    3H,1H3,(H3,20,21)(H,22,24
    );
    NNGZRCYXFBHMRM-UHFFFAOYSA-N    		 Cc1c(O)cccc1C(=O)Nc2cccc3ccc(cc23)C(N)=N
    ; O=C(c1cccc(O)c1C)Nc3c2cc(C(=[N@H])N)cc
    c2ccc3; [H]N=C(c1ccc2cccc(c2c1)NC(=O)c3c
    ccc(c3C)O)N; [H]/N=C(\c1ccc2cccc(c2c1)NC
    (=O)c3cccc(c3C)O)/N    		 N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-BENZAMIDE;
    N-{7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}-3-HYDROXY-2-METHYLBENZAMIDE
    8618 70A
    CHEMBL3902759
    ZINC000584905262    		 1 C34 H35 N9 O3 InChI=1S/C34H35N9O3/c1-19
    -14-22-4-7-26(19)20(2)18-
    46-33(45)38-25-6-9-28(34(
    11-12-34)32-39-41-42-40-3
    2)23(16-25)17-43(3)31(44)
    29(22)37-24-5-8-27-21(15-
    24)10-13-36-30(27)35/h4-1
    0,13-16,20,29,37H,11-12,1
    7-18H2,1-3H3,(H2,35,36)(H
    ,38,45)(H,39,40,41,42)/t2
    0-,29+/m0/s1;
    YSEANFNTDGIIGS-AFJIDDCJSA-N    		 C2(C(c5ccc(C(C)COC(Nc1ccc(c(c1)CN2C)C4(c
    3nnnn3)CC4)=O)c(c5)C)Nc6cc7c(cc6)c(ncc7)
    N)=O; C[CH]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C
    H](Nc3ccc4c(N)nccc4c3)c5ccc1c(C)c5)c2)C6
    (CC6)c7[nH]nnn7; C[C@H]1COC(=O)Nc2ccc(c(
    CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c5ccc
    1c(C)c5)c2)C6(CC6)c7[nH]nnn7; Cc1cc2ccc1
    [C@H](COC(=O)Nc3ccc(c(c3)CN(C(=O)[C@@H]2
    Nc4ccc5c(c4)ccnc5N)C)C6(CC6)c7[nH]nnn7)C
    ; Cc1cc2ccc1C(COC(=O)Nc3ccc(c(c3)CN(C(=O
    )C2Nc4ccc5c(c4)ccnc5N)C)C6(CC6)c7[nH]nnn
    7)C    		 (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
    8619 70B
    CHEMBL503116
    ZINC000049889341    		 1 C28 H36 N2 O12 S InChI=1S/C28H36N2O12S/c1-
    39-15-7-3-5-13(9-15)25(37
    )29-19-21(33)17(11-31)41-
    27(23(19)35)43-28-24(36)2
    0(22(34)18(12-32)42-28)30
    -26(38)14-6-4-8-16(10-14)
    40-2/h3-10,17-24,27-28,31
    -36H,11-12H2,1-2H3,(H,29,
    37)(H,30,38)/t17-,18-,19+
    ,20+,21+,22+,23-,24-,27+,
    28+/m1/s1;
    QBKIEMZLDPHISU-CWKIZLMASA-N    		 COc1cccc(c1)C(=O)NC2C(C(OC(C2O)SC3C(C(C(
    C(O3)CO)O)NC(=O)c4cccc(c4)OC)O)CO)O; COc
    1cccc(c1)C(=O)N[C@H]2[C@H]([C@H](O[C@H](
    [C@@H]2O)S[C@H]3[C@@H]([C@H]([C@H]([C@H]
    (O3)CO)O)NC(=O)c4cccc(c4)OC)O)CO)O; O=C(
    c1cccc(OC)c1)NC2C(O)C(OC(CO)C2O)SC4OC(C(
    O)C(NC(=O)c3cccc(OC)c3)C4O)CO; COc1cccc(
    c1)C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H
    ](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)
    c4cccc(OC)c4)[C@H]3O)[C@@H]2O; COc1cccc(
    c1)C(=O)N[CH]2[CH](O)[CH](CO)O[CH](S[CH]
    3O[CH](CO)[CH](O)[CH](NC(=O)c4cccc(OC)c4
    )[CH]3O)[CH]2O    		 Bis-(3-deoxy-3-(3-methoxy-benzamido)-b-D-galactopyranosyl)-sulfide
    8620 70C
    CHEMBL3956096
    ZINC000584905112    		 1 C37 H40 F N5 O5 InChI=1S/C37H40FN5O5/c1-2
    1-15-23-7-10-27(21)22(2)2
    0-48-36(47)42-25-9-12-30(
    37(35(45)46)13-5-4-6-14-3
    7)24(16-25)19-43(3)34(44)
    32(23)41-26-8-11-28-29(17
    -26)31(38)18-40-33(28)39/
    h7-12,15-18,22,32,41H,4-6
    ,13-14,19-20H2,1-3H3,(H2,
    39,40)(H,42,47)(H,45,46)/
    t22-,32+/m0/s1;
    ONDHAMRPENUPCS-GHRAFVERSA-N    		 C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](N
    c3ccc4c(N)ncc(F)c4c3)c5ccc1c(C)c5)c2)C6(
    CCCCC6)C(O)=O; C4(N(C)Cc1cc(ccc1C2(C(=O)
    O)CCCCC2)NC(OCC(C)c3ccc(cc3C)C4Nc5cc6c(c
    c5)c(ncc6F)N)=O)=O; Cc1cc2ccc1C(COC(=O)N
    c3ccc(c(c3)CN(C(=O)C2Nc4ccc5c(c4)c(cnc5N
    )F)C)C6(CCCCC6)C(=O)O)C; C[CH]1COC(=O)Nc
    2ccc(c(CN(C)C(=O)[CH](Nc3ccc4c(N)ncc(F)c
    4c3)c5ccc1c(C)c5)c2)C6(CCCCC6)C(O)=O; Cc
    1cc2ccc1[C@H](COC(=O)Nc3ccc(c(c3)CN(C(=O
    )[C@@H]2Nc4ccc5c(c4)c(cnc5N)F)C)C6(CCCCC
    6)C(=O)O)C    		 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid
    8621 70D
    CHEMBL3900166
    ZINC000584905119    		 1 C35 H36 F N5 O5 InChI=1S/C35H36FN5O5/c1-1
    9-13-21-5-8-25(19)20(2)18
    -46-34(45)40-23-7-10-28(3
    5(33(43)44)11-4-12-35)22(
    14-23)17-41(3)32(42)30(21
    )39-24-6-9-26-27(15-24)29
    (36)16-38-31(26)37/h5-10,
    13-16,20,30,39H,4,11-12,1
    7-18H2,1-3H3,(H2,37,38)(H
    ,40,45)(H,43,44)/t20-,30+
    /m0/s1;
    PROYMPSAMYSXNO-WENCNXQZSA-N    		 C[CH]1COC(=O)Nc2ccc(c(CN(C)C(=O)[CH](Nc3
    ccc4c(N)ncc(F)c4c3)c5ccc1c(C)c5)c2)C6(CC
    C6)C(O)=O; C2(C(c4ccc(C(C)COC(Nc1ccc(c(c
    1)CN2C)C3(CCC3)C(O)=O)=O)c(c4)C)Nc5cc6c(
    cc5)c(ncc6F)N)=O; C[C@H]1COC(=O)Nc2ccc(c
    (CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c
    5ccc1c(C)c5)c2)C6(CCC6)C(O)=O; Cc1cc2ccc
    1C(COC(=O)Nc3ccc(c(c3)CN(C(=O)C2Nc4ccc5c
    (c4)c(cnc5N)F)C)C6(CCC6)C(=O)O)C; Cc1cc2
    ccc1[C@H](COC(=O)Nc3ccc(c(c3)CN(C(=O)[C@
    @H]2Nc4ccc5c(c4)c(cnc5N)F)C)C6(CCC6)C(=O
    )O)C    		 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclobutane-1-carboxylic acid
    8622 70E
    GLUCOSE MONOMYCOLATE; C36 GMM    		 4 C42 H82 O8 InChI=1S/C42H82O8/c1-3-5-
    7-9-11-13-15-17-18-19-20-
    21-23-25-27-29-31-33-36(4
    3)35(32-30-28-26-24-22-16
    -14-12-10-8-6-4-2)41(47)4
    9-34-37-38(44)39(45)40(46
    )42(48)50-37/h35-40,42-46
    ,48H,3-34H2,1-2H3/t35-,36
    -,37+,38-,39+,40-,42-/m1/
    s1;
    YOCZDGRJDQLKHW-GWLFWXKWSA-N    		 CCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCC
    CCCCCC)C(=O)OC[C@H]1[C@H]([C@@H]([C@H]([
    C@@H](O1)O)O)O)O)O; CCCCCCCCCCCCCCCCCCCC
    (C(CCCCCCCCCCCCCC)C(=O)OCC1C(C(C(C(O1)O)
    O)O)O)O; CCCCCCCCCCCCCCCCCCC[CH](O)[CH](
    CCCCCCCCCCCCCC)C(=O)OC[CH]1O[CH](O)[CH](
    O)[CH](O)[CH]1O; CCCCCCCCCCCCCCCCCCC[C@@
    H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@@H]
    1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O; C(
    OCC1C(C(C(C(O)O1)O)O)O)(C(C(O)CCCCCCCCCC
    CCCCCCCCC)CCCCCCCCCCCCCC)=O    		 6-O-[(2R,3R)-3-hydroxy-2-tetradecyldocosanoyl]-alpha-L-idopyranose;
    C36
    8623 70G 1 C14 H18 O2 InChI=1S/C14H18O2/c1-10-4
    -2-5-11-6-3-7-12(14(10)11
    )8-9-13(15)16/h2,4-5,12H,
    3,6-9H2,1H3,(H,15,16)/t12
    -/m1/s1;
    IAGVZFLDKNPTAP-GFCCVEGCSA-N    		 Cc1cccc2CCC[CH](CCC(O)=O)c12; Cc1cccc2c1
    [C@H](CCC2)CCC(=O)O; Cc1cccc2CCC[C@H](CC
    C(O)=O)c12; C(C(O)=O)CC2c1c(C)cccc1CCC2;
    Cc1cccc2c1C(CCC2)CCC(=O)O    		 3-[(1R)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
    8624 70H 1 C15 H14 O2 InChI=1S/C15H14O2/c1-11-5
    -2-6-12-7-3-8-13(15(11)12
    )9-4-10-14(16)17/h2-9H,10
    H2,1H3,(H,16,17)/b9-4+;
    FALDQPGQWAZNKV-RUDMXATFSA-N    		 Cc1cccc2c1c(ccc2)C=CCC(=O)O; Cc1cccc2ccc
    c(\C=C\CC(O)=O)c12; Cc1cccc2c1c(ccc2)/C=
    C/CC(=O)O; Cc1cccc2cccc(C=CCC(O)=O)c12;
    [C@H](CC(O)=O)=Cc2c1c(C)cccc1ccc2    		 (3E)-4-(8-methylnaphthalen-1-yl)but-3-enoic acid
    8625 70I 1 C29 H28 Cl2 F N11 O2 InChI=1S/C29H28Cl2FN11O2/
    c30-21-10-19(11-22(31)27(
    21)45-20-3-5-43-24(12-20)
    35-17-37-43)38-28-26-23(3
    4-16-36-28)13-33-29(39-26
    )42-8-6-41(7-9-42)25(44)2
    -1-4-40-14-18(32)15-40/h3
    ,5,10-13,16-18H,1-2,4,6-9
    ,14-15H2,(H,34,36,38);
    INUHBCAMHFOBPF-UHFFFAOYSA-N    		 FC1CN(CCCC(=O)N2CCN(CC2)c3ncc4ncnc(Nc5cc
    (Cl)c(Oc6ccn7ncnc7c6)c(Cl)c5)c4n3)C1; c1
    cn2c(cc1Oc3c(cc(cc3Cl)Nc4c5c(cnc(n5)N6CC
    N(CC6)C(=O)CCCN7CC(C7)F)ncn4)Cl)ncn2    		 1-[4-[4-[[3,5-bis(chloranyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]amino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]-4-(3-fluoranylazetidin-1-yl)butan-1-one
    8626 70J 1 C20 H23 N3 O4 S InChI=1S/C20H23N3O4S/c1-2
    0(10-11-20)21-28(26,27)15
    -8-9-17-16(12-15)18(24)22
    (2)19(25)23(17)13-14-6-4-
    3-5-7-14/h3-9,12,21,26-27
    H,10-11,13H2,1-2H3;
    WQSNZLBPHUSAAJ-UHFFFAOYSA-N    		 CC1(CC1)NS(c2ccc3c(c2)C(=O)N(C(=O)N3Cc4c
    cccc4)C)(O)O; CN1C(=O)N(Cc2ccccc2)c3ccc(
    cc3C1=O)[S](O)(O)NC4(C)CC4    		 3-methyl-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-1-(phenylmethyl)quinazoline-2,4-dione
    8627 70K
    CHEMBL4214279    		 1 C25 H29 N5 O4 InChI=1S/C25H29N5O4/c1-28
    (17-5-7-18(8-6-17)29-11-1
    3-34-14-12-29)24(32)20-15
    -19-21(16-22(20)31)26-27-
    23(19)25(33)30-9-3-2-4-10
    -30/h5-8,15-16,31H,2-4,9-
    14H2,1H3,(H,26,27);
    XZAKFVDWQZYSCF-UHFFFAOYSA-N    		 CN(c1ccc(cc1)N2CCOCC2)C(=O)c3cc4c(cc3O)n
    [nH]c4C(=O)N5CCCCC5; CN(C(=O)c1cc2c([nH]
    nc2cc1O)C(=O)N3CCCCC3)c4ccc(cc4)N5CCOCC5    		 6-Hydroxy-3-(piperidine-1-carbonyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide
    8628 70L
    CHEMBL3962733    		 1 C24 H25 N5 O2 InChI=1S/C24H25N5O2/c1-2-
    26-22(31)24(10-5-11-24)17
    -8-9-19-18(12-17)20(28-23
    (25)27-19)21(30)29-13-15-
    6-3-4-7-16(15)14-29/h3-4,
    6-9,12H,2,5,10-11,13-14H2
    ,1H3,(H,26,31)(H2,25,27,2
    8);
    LPUMTECTUIKIIR-UHFFFAOYSA-N    		 CCNC(=O)C1(CCC1)c2ccc3c(c2)c(nc(n3)N)C(=
    O)N4Cc5ccccc5C4; CCNC(=O)C1(CCC1)c2ccc3n
    c(N)nc(C(=O)N4Cc5ccccc5C4)c3c2    		 1-[2-Amino-4-(1,3-dihydro-isoindole-2-carbonyl)-quinazolin-6-yl]-cyclobutanecarboxylic acid ethylamide
    8629 70M 1 C24 H25 N5 O InChI=1S/C24H25N5O/c25-15
    -18-4-6-21(7-5-18)29-11-9
    -28(10-12-29)8-2-1-3-19-1
    7-27-23-14-24(30)20(16-26
    )13-22(19)23/h4-7,13-14,1
    7,27,30H,1-3,8-12H2;
    MVSYXDAJHWZBOL-UHFFFAOYSA-N    		 c1cc(ccc1C#N)N2CCN(CC2)CCCCc3c[nH]c4c3cc
    (c(c4)O)C#N; Oc1cc2[nH]cc(CCCCN3CCN(CC3)
    c4ccc(cc4)C#N)c2cc1C#N    		 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-6-oxidanyl-1~{H}-indole-5-carbonitrile
    8630 70N 1 C28 H26 F2 N6 O3 S InChI=1S/C28H26F2N6O3S/c1
    -34-8-10-36(11-9-34)40(38
    ,39)25-14-23(30)22(29)13-
    20(25)17-6-7-24-21(12-17)
    26(33-28(31)32-24)27(37)3
    5-15-18-4-2-3-5-19(18)16-
    35/h2-7,12-14H,8-11,15-16
    H2,1H3,(H2,31,32,33);
    XRKSHBADVMPKKX-UHFFFAOYSA-N    		 CN1CCN(CC1)[S](=O)(=O)c2cc(F)c(F)cc2c3cc
    c4nc(N)nc(C(=O)N5Cc6ccccc6C5)c4c3; CN1CC
    N(CC1)S(=O)(=O)c2cc(c(cc2c3ccc4c(c3)c(nc
    (n4)N)C(=O)N5Cc6ccccc6C5)F)F    		 [2-azanyl-6-[4,5-bis(fluoranyl)-2-(4-methylpiperazin-1-yl)sulfonyl-phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
    8631 70O
    CHEMBL3909490    		 1 C27 H36 N4 O2 InChI=1S/C27H36N4O2/c1-27
    (2,3)13-10-23-21-16-22(25
    (32)17-24(21)29-28-23)26(
    33)31(5)20-8-6-18(7-9-20)
    19-11-14-30(4)15-12-19/h6
    -9,16-17,19,32H,10-15H2,1
    -5H3,(H,28,29);
    OSCVANVSCOABQQ-UHFFFAOYSA-N    		 CC(C)(C)CCc1c2cc(c(cc2n[nH]1)O)C(=O)N(C)
    c3ccc(cc3)C4CCN(CC4)C; CN1CCC(CC1)c2ccc(
    cc2)N(C)C(=O)c3cc4c(CCC(C)(C)C)[nH]nc4cc
    3O    		 3-(3,3-dimethylbutyl)-~{N}-methyl-~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-6-oxidanyl-2~{H}-indazole-5-carboxamide
    8632 70P
    CHEMBL3672097
    ZINC000142143087    		 4 C18 H22 N4 O2 InChI=1S/C18H22N4O2/c1-12
    (2)15-11-24-18(23)22(15)1
    6-9-10-19-17(21-16)20-13(
    3)14-7-5-4-6-8-14/h4-10,1
    2-13,15H,11H2,1-3H3,(H,19
    ,20,21)/t13-,15+/m0/s1;
    CUTPLPKYQGWUBC-DZGCQCFKSA-N    		 CC(C)[CH]1COC(=O)N1c2ccnc(N[CH](C)c3cccc
    c3)n2; CC(C)C1COC(=O)N1c2ccnc(n2)NC(C)c3
    ccccc3; c1cccc(c1)C(C)Nc2nccc(n2)N3C(COC
    3=O)C(C)C; C[C@@H](c1ccccc1)Nc2nccc(n2)N
    3[C@H](COC3=O)C(C)C; CC(C)[C@H]1COC(=O)N
    1c2ccnc(N[C@@H](C)c3ccccc3)n2    		 (4S)-3-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-4-(propan-2-yl)-1,3-oxazolidin-2-one
    8633 70Q
    ZINC000012540089    		 2 C24 H22 N4 O4 S InChI=1S/C24H22N4O4S/c1-2
    7(2)33(31,32)19-12-8-11-1
    8(15-19)25-23(29)22-20-13
    -6-7-14-21(20)24(30)28(26
    -22)16-17-9-4-3-5-10-17/h
    3-15H,16H2,1-2H3,(H,25,29
    );
    OJXRUHXUBUPFDA-UHFFFAOYSA-N    		 CN(C)S(=O)(=O)c1cccc(c1)NC(=O)C2=NN(C(=O
    )c3c2cccc3)Cc4ccccc4; CN(C)[S](=O)(=O)c1
    cccc(NC(=O)C2=NN(Cc3ccccc3)C(=O)c4ccccc2
    4)c1; C2(C(Nc1cccc(S(=O)(=O)N(C)C)c1)=O)
    =NN(C(c3ccccc23)=O)Cc4ccccc4    		 3-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
    8634 70R
    CHEMBL4439276    		 1 C39 H37 Cl F4 N6 O6 S InChI=1S/C39H37ClF4N6O6S/
    c1-23-26(7-8-28(34(23)40)
    53-18-17-49-15-13-48(2)14
    -16-49)32-33-36(45-22-46-
    37(33)57-35(32)29-9-10-31
    (41)55-29)56-30(38(51)52)
    19-24-5-3-4-6-27(24)54-20
    -25-11-12-47-50(25)21-39(
    42,43)44/h3-12,22,30H,13-
    21H2,1-2H3,(H,51,52)/t30-
    /m1/s1;
    ZFBHXVOCZBPADE-SSEXGKCCSA-N    		 CN1CCN(CCOc2ccc(c(C)c2Cl)c3c(sc4ncnc(O[C
    @H](Cc5ccccc5OCc6ccnn6CC(F)(F)F)C(O)=O)c
    34)c7oc(F)cc7)CC1; Cc1c(ccc(c1Cl)OCCN2CC
    N(CC2)C)c3c4c(ncnc4sc3c5ccc(o5)F)O[C@H](
    Cc6ccccc6OCc7ccnn7CC(F)(F)F)C(=O)O; Cc1c
    (ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c(ncnc4sc3c
    5ccc(o5)F)OC(Cc6ccccc6OCc7ccnn7CC(F)(F)F
    )C(=O)O; CN1CCN(CCOc2ccc(c(C)c2Cl)c3c(sc
    4ncnc(O[CH](Cc5ccccc5OCc6ccnn6CC(F)(F)F)
    C(O)=O)c34)c7oc(F)cc7)CC1
    8635 70S
    CHEMBL17551
    ZINC000000152290    		 0 C7 H7 N3 InChI=1S/C7H7N3/c8-6-1-2-
    7-5(3-6)4-9-10-7/h1-4H,8H
    2,(H,9,10);
    XBTOSRUBOXQWBO-UHFFFAOYSA-N    		 c1cc2c(cc1N)c[nH]n2; Nc1ccc2n[nH]cc2c1;
    Nc1ccc2c(c1)cnn2    		 2H-indazol-5-amine
    8636 70T
    ZINC000000086757    		 0 C9 H8 N2 O2 InChI=1S/C9H8N2O2/c1-6-4-
    7-5-8(11(12)13)2-3-9(7)10
    -6/h2-5,10H,1H3;
    IDJGRXQMAHESOD-UHFFFAOYSA-N    		 Cc1cc2cc(ccc2[nH]1)[N+](=O)[O-]; Cc1[nH]
    c2ccc(cc2c1)[N+]([O-])=O; c2c1cc(ccc1nc2
    C)[N+]([O-])=O    		 2-methyl-5-nitro-1H-indole
    8637 70U
    ZINC000048015893    		 0 C12 H17 N2 O10 P S InChI=1S/C12H17N2O10PS/c1
    -22-7(15)2-5-3-14(12(26)1
    3-10(5)18)11-9(17)8(16)6(
    24-11)4-23-25(19,20)21/h3
    ,6,8-9,11,16-17H,2,4H2,1H
    3,(H,13,18,26)(H2,19,20,2
    1)/t6-,8-,9-,11-/m1/s1;
    RWXSPKNHAJLKOR-PNHWDRBUSA-N    		 COC(=O)CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=
    O)[C@@H](O)[C@H]2O)C(=S)NC1=O; O=C(OC)CC
    =1C(=O)NC(=S)N(C=1)C2OC(C(O)C2O)COP(=O)(
    O)O; COC(=O)CC1=CN(C(=S)NC1=O)[C@H]2[C@@
    H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O; COC(
    =O)CC1=CN(C(=S)NC1=O)C2C(C(C(O2)COP(=O)(
    O)O)O)O; COC(=O)CC1=CN([CH]2O[CH](CO[P](
    O)(O)=O)[CH](O)[CH]2O)C(=S)NC1=O    		 5-(O-METHYLACETO)-2-THIO-2-DEOXY-URIDINE-5'-MONOPHOSPHATE
    8638 70V
    CHEMBL191688
    ZINC000100001009    		 0 C7 H10 O2 InChI=1S/C7H10O2/c1-5-6(8
    )3-2-4-7(5)9/h5H,2-4H2,1H
    3;
    VSGJHHIAMHUZKF-UHFFFAOYSA-N    		 CC1C(CCCC1=O)=O; CC1C(=O)CCCC1=O 2-methylcyclohexane-1,3-dione
    8639 70W
    CHEMBL3904068
    ZINC000004202304    		 1 C10 H20 N2 O2 InChI=1S/C10H20N2O2/c1-10
    (2,3)14-9(13)12-6-4-8(11)
    5-7-12/h8H,4-7,11H2,1-3H3;
    LZRDHSFPLUWYAX-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)N1CCC(N)CC1; C(C)(C)(C)OC(
    N1CCC(N)CC1)=O; CC(C)(C)OC(=O)N1CCC(CC1)
    N    		 tert-butyl 4-aminopiperidine-1-carboxylate
    8640 70X
    CHEMBL3401341
    ZINC000148337314    		 2 C23 H28 N4 O2 InChI=1S/C23H28N4O2/c1-16
    (2)23(3)13-20(28)27(22(24
    )26-23)15-18-10-7-11-19(1
    2-18)21(29)25-14-17-8-5-4
    -6-9-17/h4-12,16H,13-15H2
    ,1-3H3,(H2,24,26)(H,25,29
    )/t23-/m0/s1;
    OFTSPVADFMQIGQ-QHCPKHFHSA-N    		 CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)C(=O)NCc
    3ccccc3)C(=N)N1; CC(C)[C]1(C)CC(=O)N(Cc2
    cccc(c2)C(=O)NCc3ccccc3)C(=N)N1; CC(C)C1
    (CC(=O)N(C(=N)N1)Cc2cccc(c2)C(=O)NCc3ccc
    cc3)C; [H]/N=C\1/N[C@](CC(=O)N1Cc2cccc(c
    2)C(=O)NCc3ccccc3)(C)C(C)C; O=C(NCc1cccc
    c1)c2cc(ccc2)CN3C(=[N@H])NC(CC3=O)(C)C(C
    )C    		 N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide
    8641 70Y
    CHEMBL3401342
    ZINC000148377428    		 2 C25 H30 N4 O2 InChI=1S/C25H30N4O2/c1-17
    (2)25(3)14-23(31)29(24(26
    )27-25)15-18-8-7-11-21(12
    -18)28-16-20(13-22(28)30)
    19-9-5-4-6-10-19/h4-12,17
    ,20H,13-16H2,1-3H3,(H2,26
    ,27)/t20-,25-/m0/s1;
    VBYHYTJHKFQNCE-CPJSRVTESA-N    		 CC(C)[C]1(C)CC(=O)N(Cc2cccc(c2)N3C[CH](C
    C3=O)c4ccccc4)C(=N)N1; CC(C)[C@]1(C)CC(=
    O)N(Cc2cccc(c2)N3C[C@H](CC3=O)c4ccccc4)C
    (=N)N1; CC(C)C1(CC(=O)N(C(=N)N1)Cc2cccc(
    c2)N3CC(CC3=O)c4ccccc4)C; [H]/N=C\1/N[C@
    ](CC(=O)N1Cc2cccc(c2)N3C[C@H](CC3=O)c4cc
    ccc4)(C)C(C)C; O=C4N(c1cc(ccc1)CN2C(=[N@
    H])NC(CC2=O)(C)C(C)C)CC(c3ccccc3)C4    		 (2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one
    8642 70Z
    CHEMBL3906698    		 1 C25 H31 N5 O4 InChI=1S/C25H31N5O4/c1-4-
    5-10-28(2)25(33)23-19-15-
    20(22(31)16-21(19)26-27-2
    3)24(32)29(3)17-6-8-18(9-
    7-17)30-11-13-34-14-12-30
    /h6-9,15-16,31H,4-5,10-14
    H2,1-3H3,(H,26,27);
    RAYWRIGSWUEWLN-UHFFFAOYSA-N    		 CCCCN(C)C(=O)c1c2cc(c(cc2n[nH]1)O)C(=O)N
    (C)c3ccc(cc3)N4CCOCC4; CCCCN(C)C(=O)c1[n
    H]nc2cc(O)c(cc12)C(=O)N(C)c3ccc(cc3)N4CC
    OCC4    		 ~{N}3-butyl-~{N}3,~{N}5-dimethyl-~{N}5-(4-morpholin-4-ylphenyl)-6-oxidanyl-2~{H}-indazole-3,5-dicarboxamide
    8643 710
    CHEMBL374713
    DB07213
    ZINC000014949271    		 1 C24 H25 N7 O InChI=1S/C24H25N7O/c32-14
    -22-23(29-30-27-22)16-5-6
    -18-20(11-16)26-28-24(18)
    21-12-17-10-15(4-7-19(17)
    25-21)13-31-8-2-1-3-9-31/
    h4-7,10-12,25,32H,1-3,8-9
    ,13-14H2,(H,26,28)(H,27,2
    9,30);
    FNWHPLLNMLOZTL-UHFFFAOYSA-N    		 c1cc2c(cc1CN3CCCCC3)cc([nH]2)c4c5ccc(cc5
    [nH]n4)c6c(n[nH]n6)CO; OCc1n[nH]nc1c2ccc
    3c([nH]nc3c4[nH]c5ccc(CN6CCCCC6)cc5c4)c2
    ; OCc1nnnc1c2cc3c(cc2)c(nn3)c5cc4cc(ccc4
    n5)CN6CCCCC6    		 (5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL
    8644 711
    DB03373    		 1 C27 H31 N6 O InChI=1S/C27H30N6O/c1-17(
    28)32-11-9-23(10-12-32)34
    -24-7-8-25-26(15-24)33(18
    (2)31-25)16-19-3-4-20-5-6
    -21(27(29)30)14-22(20)13-
    19/h3-8,13-15,23,28H,9-12
    ,16H2,1-2H3,(H3,29,30)/p+
    1/b28-17-;
    JABMRQOJSAZJAD-QRQIAZFYSA-O    		 CC(=N)N1CCC(CC1)Oc2ccc3[nH]c(C)[n+](Cc4c
    cc5ccc(cc5c4)C(N)=N)c3c2; O(c2ccc1nc([n+
    ](c1c2)Cc4cc3cc(C(=[N@H])N)ccc3cc4)C)C5C
    CN(C(=[N@H])C)CC5; Cc1[nH]c2ccc(cc2[n+]1
    Cc3ccc4ccc(cc4c3)C(=N)N)OC5CCN(CC5)C(=N)
    C    		 7-[[6-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-2-METHYL-BENZIMIDAZOL-1-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID;
    ZK-806711
    8645 712
    CHEMBL218451
    ZINC000014960453    		 1 C28 H32 F N3 O5 S InChI=1S/C28H32FN3O5S/c1-
    19(22-10-12-24(29)13-11-2
    2)31-26(33)23-14-21(15-25
    (16-23)32(3)38(4,35)36)18
    -37-27(34)28(2,30)17-20-8
    -6-5-7-9-20/h5-16,19H,17-
    18,30H2,1-4H3,(H,31,33)/t
    19-,28-/m1/s1;
    PTQRJCCBUDSHTQ-WHLCRQNOSA-N    		 C[C@H](c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)
    S(=O)(=O)C)COC(=O)[C@@](C)(Cc3ccccc3)N;
    O=S(=O)(N(c1cc(cc(c1)COC(=O)C(N)(C)Cc2cc
    ccc2)C(=O)NC(c3ccc(F)cc3)C)C)C; CC(c1ccc
    (cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C
    OC(=O)C(C)(Cc3ccccc3)N; C[CH](NC(=O)c1cc
    (COC(=O)[C](C)(N)Cc2ccccc2)cc(c1)N(C)[S]
    (C)(=O)=O)c3ccc(F)cc3; C[C@@H](NC(=O)c1c
    c(COC(=O)[C@](C)(N)Cc2ccccc2)cc(c1)N(C)[
    S](C)(=O)=O)c3ccc(F)cc3    		 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZYL ALPHA-METHYL-D-PHENYLALANINATE
    8646 713
    CHEMBL4166541
    ZINC000263620910    		 2 C20 H19 Cl F N3 O InChI=1S/C20H19ClFN3O/c1-
    13-9-14(2)25(24-13)12-15-
    3-5-16(6-4-15)20(26)23-11
    -17-7-8-18(22)10-19(17)21
    /h3-10H,11-12H2,1-2H3,(H,
    23,26);
    PUPDWYSTSLHVKJ-UHFFFAOYSA-N    		 Cc1cc(C)n(Cc2ccc(cc2)C(=O)NCc3ccc(F)cc3C
    l)n1; Fc1ccc(c(Cl)c1)CNC(=O)c2ccc(cc2)Cn
    3nc(cc3C)C; Cc1cc(n(n1)Cc2ccc(cc2)C(=O)N
    Cc3ccc(cc3Cl)F)C    		 N-(2-chloro-4-fluorobenzyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
    8647 714
    ZINC000058655685    		 3 C15 H28 N O7 P2 InChI=1S/C15H27NO7P2/c1-2
    -3-4-5-6-7-11-23-14-9-8-1
    0-16(12-14)13-15(24(17,18
    )19)25(20,21)22/h8-10,12,
    15H,2-7,11,13H2,1H3,(H3-,
    17,18,19,20,21,22)/p+1;
    LHMVFOHKYRNCBN-UHFFFAOYSA-O    		 CCCCCCCCOc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)
    (O)O; CCCCCCCCOc1ccc[n+](CC([P](O)(O)=O)
    [P](O)(O)=O)c1; O=P(O)(O)C(P(=O)(O)O)C[n
    +]1cccc(OCCCCCCCC)c1    		 1-(2,2-diphosphonoethyl)-3-(octyloxy)pyridinium
    8648 715
    CHEMBL1422
    DB01261
    ZINC000001489478    		 7 C16 H15 F6 N5 O InChI=1S/C16H15F6N5O/c17-
    10-6-12(19)11(18)4-8(10)3
    -9(23)5-14(28)26-1-2-27-1
    3(7-26)24-25-15(27)16(20,
    21)22/h4,6,9H,1-3,5,7,23H
    2/t9-/m1/s1;
    MFFMDFFZMYYVKS-SECBINFHSA-N    		 N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc
    3cc(F)c(F)cc3F; Fc1cc(c(F)cc1F)CC(N)CC(=
    O)N3Cc2nnc(n2CC3)C(F)(F)F; c1c(c(cc(c1F)
    F)F)CC(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N;
    N[CH](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3c
    c(F)c(F)cc3F; c1c(c(cc(c1F)F)F)C[C@H](CC
    (=O)N2CCn3c(nnc3C(F)(F)F)C2)N    		 (2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-A MINE;
    Sitagliptin
    8649 716
    CHEMBL429733
    ZINC000029125559    		 1 C22 H27 Cl N6 O4 S InChI=1S/C22H27ClN6O4S/c1
    -12(2)16(29-20(33)17(30)1
    3-5-3-6-14(23)11-13)19(32
    )28-15(7-4-8-27-22(24)25)
    18(31)21-26-9-10-34-21/h3
    ,5-6,9-12,15-16H,4,7-8H2,
    1-2H3,(H,28,32)(H,29,33)(
    H4,24,25,27)/t15-,16-/m0/
    s1;
    NZMZDRVEUJTADA-HOTGVXAUSA-N    		 CC(C)[C@H](NC(=O)C(=O)c1cccc(Cl)c1)C(=O)
    N[C@@H](CCCNC(N)=N)C(=O)c2sccn2; CC(C)[C
    H](NC(=O)C(=O)c1cccc(Cl)c1)C(=O)N[CH](CC
    CNC(N)=N)C(=O)c2sccn2; [H]N=C(N)NCCCC(C(
    =O)c1nccs1)NC(=O)C(C(C)C)NC(=O)C(=O)c2cc
    cc(c2)Cl; [H]/N=C(/N)\NCCC[C@@H](C(=O)c1
    nccs1)NC(=O)[C@H](C(C)C)NC(=O)C(=O)c2ccc
    c(c2)Cl; O=C(c1nccs1)C(NC(=O)C(NC(=O)C(=
    O)c2cccc(Cl)c2)C(C)C)CCCNC(=[N@H])N    		 2-[2-(3-CHLORO-PHENYL)-2-HYDROXY-ACETYLAMINO]-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-3-METHYL-BUTYRAMIDE
    8650 717
    CHEMBL1230528
    ZINC000004262675    		 11 C6 H6 N2 O S InChI=1S/C6H6N2OS/c9-4-5-
    3-8-1-2-10-6(8)7-5/h1-3,9
    H,4H2;
    GBUTVPCKMACQMG-UHFFFAOYSA-N    		 OCc1cn2ccsc2n1; c1csc2n1cc(n2)CO; n1c(cn
    2ccsc12)CO    		 imidazo[2,1-b][1,3]thiazol-6-ylmethanol
    8651 718
    CHEMBL3288306
    ZINC000004108295    		 0 C10 H10 O2 InChI=1S/C10H10O2/c11-8-4
    -5-9-7(6-8)2-1-3-10(9)12/
    h4-6,11H,1-3H2;
    FNSQPQKPPGALFA-UHFFFAOYSA-N    		 c21C(=O)CCCc1cc(cc2)O; c1cc2c(cc1O)CCCC2
    =O; Oc1ccc2C(=O)CCCc2c1    		 6-hydroxy-3,4-dihydronaphthalen-1(2H)-one
    8652 719
    ZINC000039299527    		 1 C27 H27 F N6 O7 InChI=1S/C27H27FN6O7/c28-
    16-5-3-14(4-6-16)15-10-17
    (21(37)18(36)11-15)26(40)
    30-7-1-2-19-22(38)23(39)2
    7(41-19)34-13-33-20-24(29
    -8-9-35)31-12-32-25(20)34
    /h1-6,10-13,19,22-23,27,3
    5-39H,7-9H2,(H,30,40)(H,2
    9,31,32)/b2-1+/t19-,22-,2
    3-,27-/m1/s1;
    HBNVZKRROMJMCF-RBUFWCAOSA-N    		 c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCC=CC3C(C
    (C(O3)n4cnc5c4ncnc5NCCO)O)O)F; OCCNc1ncn
    c2n(cnc12)[C@@H]3O[C@H](\C=C\CNC(=O)c4cc
    (cc(O)c4O)c5ccc(F)cc5)[C@@H](O)[C@H]3O;
    Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C
    5OC(n4cnc3c(ncnc34)NCCO)C(O)C5O; OCCNc1n
    cnc2n(cnc12)[CH]3O[CH](C=CCNC(=O)c4cc(cc
    (O)c4O)c5ccc(F)cc5)[CH](O)[CH]3O; c1cc(c
    cc1c2cc(c(c(c2)O)O)C(=O)NC\C=C\[C@@H]3[C
    @H]([C@H]([C@@H](O3)n4cnc5c4ncnc5NCCO)O)
    O)F    		 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-hydroxyethylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
    8653 71A
    CHEMBL237847
    ZINC000000967325    		 0 C5 H5 N O InChI=1S/C5H5NO/c7-5-2-1-
    3-6-4-5/h1-4,7H;
    GRFNBEZIAWKNCO-UHFFFAOYSA-N    		 Oc1cccnc1; c1cc(cnc1)O; c1cncc(c1)O pyridin-3-ol
    8654 71B
    ZINC000000389573    		 1 C7 H8 F N O InChI=1S/C7H8FNO/c1-10-7-
    3-2-5(9)4-6(7)8/h2-4H,9H2
    ,1H3;
    LJWAPDSCYTZUJU-UHFFFAOYSA-N    		 COc1ccc(cc1F)N; COc1ccc(N)cc1F 3-fluoro-4-methoxyaniline
    8655 71C
    CHEMBL596234
    ZINC000003990058    		 1 C33 H27 N O8 InChI=1S/C33H27NO8/c35-30
    (25-17-27(32(38)39)28(33(
    40)41)18-26(25)31(36)37)3
    4(29-15-7-10-21-9-4-5-14-
    24(21)29)19-20-8-6-13-23(
    16-20)42-22-11-2-1-3-12-2
    2/h1-6,8-9,11-14,16-18,29
    H,7,10,15,19H2,(H,36,37)(
    H,38,39)(H,40,41)/t29-/m0
    /s1;
    VQGBOYBIENNKMI-LJAQVGFWSA-N    		 c1(c(cc(C(O)=O)c(c1)C(=O)O)C(O)=O)C(=O)N
    (Cc2cccc(c2)Oc3ccccc3)C4CCCc5ccccc45; OC
    (=O)c1cc(C(O)=O)c(cc1C(O)=O)C(=O)N(Cc2cc
    cc(Oc3ccccc3)c2)[CH]4CCCc5ccccc45; c1ccc
    (cc1)Oc2cccc(c2)CN(C3CCCc4c3cccc4)C(=O)c
    5cc(c(cc5C(=O)O)C(=O)O)C(=O)O; OC(=O)c1c
    c(C(O)=O)c(cc1C(O)=O)C(=O)N(Cc2cccc(Oc3c
    cccc3)c2)[C@H]4CCCc5ccccc45    		 5-{[(3-phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid;
    antagonist A-317491
    8656 71D 2 C22 H25 Cl N6 O2 InChI=1S/C22H25ClN6O2/c1-
    13(2)28-22(30)15(11-24)10
    -17-18(14-4-6-16(23)7-5-1
    4)19-20(25)26-12-27-21(19
    )29(17)8-9-31-3/h4-7,12-1
    3,15H,8-10H2,1-3H3,(H,28,
    30)(H2,25,26,27)/t15-/m1/
    s1;
    GWOKLTYKEJQNOY-OAHLLOKOSA-N    		 CC(C)NC(=O)[C@H](Cc1c(c2c(ncnc2n1CCOC)N)
    c3ccc(cc3)Cl)C#N; COCCn1c(C[CH](C#N)C(=O
    )NC(C)C)c(c2ccc(Cl)cc2)c3c(N)ncnc13; c3n
    c(c1c(n(CCOC)c(c1c2ccc(Cl)cc2)CC(C#N)C(N
    C(C)C)=O)n3)N; CC(C)NC(=O)C(Cc1c(c2c(ncn
    c2n1CCOC)N)c3ccc(cc3)Cl)C#N; COCCn1c(C[C
    @H](C#N)C(=O)NC(C)C)c(c2ccc(Cl)cc2)c3c(N
    )ncnc13    		 (2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)propanami de;
    Rao-IV-151, bound form
    8657 71E
    ZINC000212084856    		 2 C34 H36 F N5 O7 InChI=1S/C34H36FN5O7/c1-1
    5(2)25(42)29(44)37-22-11-
    16-6-9-23-20(10-16)34(19-
    12-17(35)7-8-21(19)38-32(
    34)46-23)27-24(30-36-18(1
    3-41)14-45-30)39-31(47-27
    )26(33(3,4)5)40-28(22)43/
    h6-10,12,14-15,22,25-26,3
    2,38,41-42H,11,13H2,1-5H3
    ,(H,37,44)(H,40,43)/t22-,
    25+,26+,32+,34-/m0/s1;
    ASKSNRMVOUTNLC-SEOXBTAJSA-N    		 CC(C)[C@H](C(=O)N[C@H]1Cc2ccc3c(c2)[C@@]
    4(c5cc(ccc5N[C@@H]4O3)F)c6c(nc(o6)[C@@H]
    (NC1=O)C(C)(C)C)c7nc(co7)CO)O; CC(C)[C@@
    H](O)C(=O)N[C@H]1Cc2ccc3O[C@H]4Nc5ccc(F)
    cc5[C@@]4(c6oc(nc6c7occ(CO)n7)[C@@H](NC1
    =O)C(C)(C)C)c3c2; CC(C)[CH](O)C(=O)N[CH]
    1Cc2ccc3O[CH]4Nc5ccc(F)cc5[C]4(c6oc(nc6c
    7occ(CO)n7)[CH](NC1=O)C(C)(C)C)c3c2; CC(
    C)C(C(=O)NC1Cc2ccc3c(c2)C4(c5cc(ccc5NC4O
    3)F)c6c(nc(o6)C(NC1=O)C(C)(C)C)c7nc(co7)
    CO)O    		 DZ 2384;
    optimized synthetic derivative of diazonamide AB-5
    8658 71F
    CHEMBL192311
    ZINC000000388432    		 2 C8 H8 O3 InChI=1S/C8H8O3/c1-11-7-5
    -3-2-4-6(7)8(9)10/h2-5H,1
    H3,(H,9,10);
    ILUJQPXNXACGAN-UHFFFAOYSA-N    		 COc1c(C(O)=O)cccc1; COc1ccccc1C(O)=O; CO
    c1ccccc1C(=O)O    		 2-methoxybenzoic acid
    8659 71G
    CHEMBL326475
    ZINC000000388409    		 0 C7 H6 N2 InChI=1S/C7H6N2/c8-5-6-2-
    1-3-7(9)4-6/h1-4H,9H2;
    NJXPYZHXZZCTNI-UHFFFAOYSA-N    		 c1cc(cc(c1)N)C#N; c1(cc(N)ccc1)C#N; Nc1c
    ccc(c1)C#N    		 3-aminobenzonitrile
    8660 71H 1 C35 H38 F4 N4 O2 S InChI=1S/C35H38F4N4O2S/c1
    -3-41(4-2)16-17-42(23-33-
    20-34(21-33,22-33)25-10-1
    2-26(13-11-25)35(37,38)39
    )30(44)18-43-29-7-5-6-28(
    29)31(45)40-32(43)46-19-2
    4-8-14-27(36)15-9-24/h5,7
    -15H,3-4,6,16-23H2,1-2H3/
    t33-,34+;
    SHVFOCPBEIJQSO-AQOUDTPCSA-N    		 CCN(CC)CCN(CC12CC(C1)(C2)c3ccc(cc3)C(F)(
    F)F)C(=O)CN4C(=NC(=O)C5=C4C=CC5)SCc6ccc(
    F)cc6; CCN(CC)CCN(CC12CC(C1)(C2)c3ccc(cc
    3)C(F)(F)F)C(=O)CN4C5=C(CC=C5)C(=O)N=C4S
    Cc6ccc(cc6)F    		 ~{N}-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxidanylidene-5~{H}-cyclopenta[d]pyrimidin-1-yl]-~{N}-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethanamide
    8661 71I
    ZINC000117472304    		 2 C11 H20 N2 O4 S InChI=1S/C11H20N2O4S/c1-2
    -3-4-12-11-13-7-9(16)8(15
    )6(5-14)17-10(7)18-11/h6-
    10,14-16H,2-5H2,1H3,(H,12
    ,13)/t6-,7-,8-,9-,10-/m1/
    s1;
    KFNMCGAJIQGULW-VVULQXIFSA-N    		 CCCCNC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH
    ]2S1; CCCCNC1=NC2C(C(C(OC2S1)CO)O)O; CCC
    CNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2
    S1)CO)O)O; CCCCNC1=N[C@@H]2[C@@H](O)[C@H
    ](O)[C@@H](CO)O[C@@H]2S1    		 (3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-(butylamino)-5-(hydroxymethyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d] [1,3]thiazole-6,7-diol;
    Butylaminothiazoline
    8662 71J
    ZINC000100026202    		 0 C6 H12 O2 InChI=1S/C6H12O2/c7-5-1-2
    -6(8)4-3-5/h5-8H,1-4H2/t5
    -,6-;
    VKONPUDBRVKQLM-IZLXSQMJSA-N    		 O[CH]1CC[CH](O)CC1; O[C@@H]1CC[C@@H](O)C
    C1; OC1CCC(O)CC1; C1CC(CCC1O)O    		 trans-cyclohexane-1,4-diol
    8663 71K
    CHEMBL1489438
    ZINC000000388289    		 1 C7 H10 N2 InChI=1S/C7H10N2/c1-5-6(8
    )3-2-4-7(5)9/h2-4H,8-9H2,
    1H3;
    RLYCRLGLCUXUPO-UHFFFAOYSA-N    		 Cc1c(N)cccc1N; Cc1c(cccc1N)N; c1ccc(c(c1
    N)C)N    		 2-methylbenzene-1,3-diamine
    8664 71L
    CHEMBL59925
    ZINC000019118456    		 1 C7 H10 N2 InChI=1S/C7H10N2/c1-5-3-6
    (2)9-7(8)4-5/h3-4H,1-2H3,
    (H2,8,9);
    BRBUBVKGJRPRRD-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)C; c1(N)cc(cc(n1)C)C; Cc1c
    c(C)nc(N)c1    		 4,6-dimethylpyridin-2-amine
    8665 71M
    CHEMBL61591
    ZINC000019075790    		 0 C6 H8 N2 InChI=1S/C6H8N2/c1-5-3-2-
    4-6(7)8-5/h2-4H,1H3,(H2,7
    ,8);
    QUXLCYFNVNNRBE-UHFFFAOYSA-N    		 c1c(C)nc(cc1)N; Cc1cccc(N)n1; Cc1cccc(n1
    )N    		 6-methylpyridin-2-amine
    8666 71N
    CHEMBL1625689
    ZINC000004992561    		 1 C8 H6 F3 N3 InChI=1S/C8H6F3N3/c9-8(10
    ,11)7-13-5-2-1-4(12)3-6(5
    )14-7/h1-3H,12H2,(H,13,14
    );
    CKEKFQLHCAZGSP-UHFFFAOYSA-N    		 Nc1ccc2[nH]c(nc2c1)C(F)(F)F; c1cc2c(cc1N
    )nc([nH]2)C(F)(F)F; FC(F)(F)c2nc1c(cc(cc
    1)N)n2    		 2-(trifluoromethyl)-1H-benzimidazol-5-amine
    8667 71O
    CHEMBL1650607
    ZINC000008737706    		 1 C4 H4 N2 O InChI=1S/C4H4N2O/c7-4-5-2
    -1-3-6-4/h1-3H,(H,5,6,7);
    VTGOHKSTWXHQJK-UHFFFAOYSA-N    		 c1cnc(nc1)O; c1ccnc(n1)O; Oc1ncccn1 pyrimidin-2-ol
    8668 71P
    CHEMBL262394
    ZINC000001731696    		 2 C22 H25 N O5 S InChI=1S/C22H25NO5S/c1-12
    (24)23-16-8-6-13-10-18(26
    -2)21(27-3)22(28-4)20(13)
    14-7-9-19(29-5)17(25)11-1
    5(14)16/h7,9-11,16H,6,8H2
    ,1-5H3,(H,23,24)/t16-/m1/
    s1;
    CMEGANPVAXDBPL-MRXNPFEDSA-N    		 COc1cc2CC[C@@H](NC(C)=O)C3=CC(=O)C(=CC=C
    3c2c(OC)c1OC)SC; CC(=O)NC1CCc2cc(c(c(c2C
    3=CC=C(C(=O)C=C13)SC)OC)OC)OC; COc1cc2CC
    [CH](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1O
    C)SC; CC(=O)N[C@@H]1CCc2cc(c(c(c2C3=CC=C
    (C(=O)C=C13)SC)OC)OC)OC    		 ~{N}-[(7~{R})-1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]ethanamide
    8669 71Q
    CHEMBL600764
    ZINC000053193522    		 2 C18 H17 Cl F3 N3 O3 InChI=1S/C18H17ClF3N3O3/c
    19-13-4-3-12(18(20,21)22)
    10-14(13)23-16(26)11-24-5
    -7-25(8-6-24)17(27)15-2-1
    -9-28-15/h1-4,9-10H,5-8,1
    1H2,(H,23,26);
    OXKNHBBDOIMFFQ-UHFFFAOYSA-N    		 N1(CCN(CC1)C(c2ccco2)=O)CC(=O)Nc3cc(C(F)
    (F)F)ccc3Cl; c1cc(oc1)C(=O)N2CCN(CC2)CC(
    =O)Nc3cc(ccc3Cl)C(F)(F)F; FC(F)(F)c1ccc(
    Cl)c(NC(=O)CN2CCN(CC2)C(=O)c3occc3)c1    		 N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
    8670 71R
    CHEMBL1950576
    DB11512
    ZINC000008216695    		 2 C21 H41 N7 O12 InChI=1S/C21H41N7O12/c1-5
    -21(36,4-30)16(40-17-9(26
    -2)13(34)10(31)6(3-29)38-
    17)18(37-5)39-15-8(28-20(
    24)25)11(32)7(27-19(22)23
    )12(33)14(15)35/h5-18,26,
    29-36H,3-4H2,1-2H3,(H4,22
    ,23,27)(H4,24,25,28)/t5-,
    6-,7+,8-,9-,10-,11+,12-,1
    3-,14+,15+,16-,17-,18-,21
    +/m0/s1;
    ASXBYYWOLISCLQ-HZYVHMACSA-N    		 CN[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]
    2[CH](O[CH](C)[C]2(O)CO)O[CH]3[CH](O)[CH
    ](O)[CH](NC(N)=N)[CH](O)[CH]3NC(N)=N; [H
    ]/N=C(\N)/N[C@@H]1[C@H]([C@@H]([C@H]([C@
    @H]([C@H]1O)O)O[C@H]2[C@@H]([C@]([C@@H](
    O2)C)(CO)O)O[C@H]3[C@H]([C@@H]([C@H]([C@
    @H](O3)CO)O)O)NC)N/C(=N\[H])/N)O; CC1C(C
    (C(O1)OC2C(C(C(C(C2O)O)NC(=N)N)O)NC(=N)N
    )OC3C(C(C(C(O3)CO)O)O)NC)(CO)O; CN[C@H]1
    [C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2
    [C@@H](O[C@@H](C)[C@]2(O)CO)O[C@H]3[C@H]
    (O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H
    ]3NC(N)=N    		 dihydrostreptomycin
    8671 71S
    CHEMBL3262025
    ZINC000098208559    		 4 C22 H28 N6 InChI=1S/C22H28N6/c1-14-5
    -19(27-21(24)7-14)4-3-16-
    9-18(13-26-12-16)17(11-23
    )10-20-6-15(2)8-22(25)28-
    20/h5-9,12-13,17H,3-4,10-
    11,23H2,1-2H3,(H2,24,27)(
    H2,25,28)/t17-/m1/s1;
    HKLFDCGBVFYQPQ-QGZVFWFLSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cnc2)[C@H](Cc3cc(cc
    (n3)N)C)CN; Cc1cc(N)nc(CCc2cncc(c2)[C@@H
    ](CN)Cc3cc(C)cc(N)n3)c1; Cc1cc(N)nc(CCc2
    cncc(c2)[CH](CN)Cc3cc(C)cc(N)n3)c1; Cc1c
    c(nc(c1)N)CCc2cc(cnc2)C(Cc3cc(cc(n3)N)C)
    CN; n1c(N)cc(cc1CCc2cc(cnc2)C(Cc3nc(N)cc
    (c3)C)CN)C    		 6-[(2S)-3-amino-2-{5-[2-(6-amino-4-methylpyridin-2-yl)ethyl]pyridin-3-yl}propyl]-4-methylpyridin-2-amine
    8672 71T
    CHEMBL1509398
    ZINC000009407519    		 4 C23 H22 N2 O4 S2 InChI=1S/C23H22N2O4S2/c1-
    29-18-8-6-17(7-9-18)24-10
    -12-25(13-11-24)23(26)20-
    14-16-15-31(27,28)21-5-3-
    2-4-19(21)22(16)30-20/h2-
    9,14H,10-13,15H2,1H3;
    YVIJPELUPZUEJX-UHFFFAOYSA-N    		 COc1ccc(cc1)N2CCN(CC2)C(=O)c3sc4c(C[S](=
    O)(=O)c5ccccc45)c3; COc1ccc(cc1)N2CCN(CC
    2)C(=O)c3cc4c(s3)-c5ccccc5S(=O)(=O)C4; c
    5c(N1CCN(CC1)C(c4sc2c(CS(c3c2cccc3)(=O)=
    O)c4)=O)ccc(OC)c5    		 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5lambda~6~-thieno[3,2-c][1]benzothiopyran-5,5(4H)-dione
    8673 71U
    CHEMBL4457051    		 1 C22 H33 Cl N4 O2 InChI=1S/C22H33ClN4O2/c23
    -18-9-8-16(13-24)17(12-18
    )14-26-21(28)20-7-4-10-27
    (20)22(29)19(25)11-15-5-2
    -1-3-6-15/h8-9,12,15,19-2
    0H,1-7,10-11,13-14,24-25H
    2,(H,26,28)/t19-,20+/m1/s
    1;
    KFAWBGCOGBILHI-UXHICEINSA-N    		 c1cc(c(cc1Cl)CNC(=O)C2CCCN2C(=O)C(CC3CCC
    CC3)N)CN; NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CC
    CN2C(=O)[C@H](N)CC3CCCCC3; c1cc(c(cc1Cl)
    CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3
    )N)CN; NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(
    =O)[CH](N)CC3CCCCC3    		 (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide
    8674 71V
    CHEMBL1812063    		 1 C10 H14 N5 O7 P S InChI=1S/C10H14N5O7PS/c11
    -10-13-7-4(8(24)14-10)12-
    2-15(7)9-6(17)5(16)3(22-9
    )1-21-23(18,19)20/h2-3,5-
    6,9,16-17H,1H2,(H2,18,19,
    20)(H3,11,13,14,24)/t3-,5
    -,6-,9-/m1/s1;
    BPZXYEUJBFHASJ-UUOKFMHZSA-N    		 Nc1nc(S)c2ncn([CH]3O[CH](CO[P](O)(O)=O)[
    CH](O)[CH]3O)c2n1; Nc1nc(S)c2ncn([C@@H]3
    O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2
    n1; c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O
    3)COP(=O)(O)O)O)O)nc(nc2S)N; c1nc2c(n1C3
    C(C(C(O3)COP(=O)(O)O)O)O)nc(nc2S)N    		 [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-sulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;
    6-Thio-GMP
    8675 71W
    CHEMBL1765960
    ZINC000071329107    		 1 C28 H34 O InChI=1S/C28H34O/c1-3-4-5
    -8-17-24-20-25-26(29)18-1
    9-28(25,21(2)22-13-9-6-10
    -14-22)27(24)23-15-11-7-1
    2-16-23/h6-7,9-16,25-26,2
    9H,2-5,8,17-20H2,1H3/t25-
    ,26-,28-/m0/s1;
    ZFXMYHPLTQTTFW-NSVAZKTRSA-N    		 OC1CCC2(C1CC(CCCCCC)=C2c3ccccc3)/C(c4ccc
    cc4)=C; CCCCCCC1=C([C@@]2(CC[C@@H]([C@@H
    ]2C1)O)C(=C)c3ccccc3)c4ccccc4; CCCCCCC1=
    C(c2ccccc2)[C@@]3(CC[C@H](O)[C@@H]3C1)C(
    =C)c4ccccc4; CCCCCCC1=C(c2ccccc2)[C]3(CC
    [CH](O)[CH]3C1)C(=C)c4ccccc4; CCCCCCC1=C
    (C2(CCC(C2C1)O)C(=C)c3ccccc3)c4ccccc4    		 (1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
    8676 71X 1 C20 H23 Cl N2 O3 InChI=1S/C20H23ClN2O3/c1-
    4-14-17(11(3)24)10(2)22-1
    9(14)20(26)23-18-15-9-13(
    21)7-5-12(15)6-8-16(18)25
    /h5,7,9,16,18,22,25H,4,6,
    8H2,1-3H3,(H,23,26)/t16-,
    18-/m1/s1;
    KVJAGYRUNZONPJ-SJLPKXTDSA-N    		 CCc1c(c([nH]c1C(=O)N[C@@H]2c3cc(ccc3CC[C
    @H]2O)Cl)C)C(=O)C; CCc1c(c([nH]c1C(=O)NC
    2c3cc(ccc3CCC2O)Cl)C)C(=O)C; CCc1c([nH]c
    (C)c1C(C)=O)C(=O)N[CH]2[CH](O)CCc3ccc(Cl
    )cc23; CCc1c([nH]c(C)c1C(C)=O)C(=O)N[C@H
    ]2[C@H](O)CCc3ccc(Cl)cc23    		 ~{N}-[(1~{R},2~{R})-7-chloranyl-2-oxidanyl-1,2,3,4-tetrahydronaphthalen-1-yl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide;
    XDM207PS2T2
    8677 71Y 4 C20 H23 Cl N2 O3 InChI=1S/C20H23ClN2O3/c1-
    4-14-17(11(3)24)10(2)22-1
    9(14)20(26)23-18-15-9-13(
    21)7-5-12(15)6-8-16(18)25
    /h5,7,9,16,18,22,25H,4,6,
    8H2,1-3H3,(H,23,26)/t16-,
    18-/m0/s1;
    KVJAGYRUNZONPJ-WMZOPIPTSA-N    		 CCc1c(c([nH]c1C(=O)NC2c3cc(ccc3CCC2O)Cl)
    C)C(=O)C; CCc1c(c([nH]c1C(=O)N[C@H]2c3cc
    (ccc3CC[C@@H]2O)Cl)C)C(=O)C; CCc1c([nH]c
    (C)c1C(C)=O)C(=O)N[CH]2[CH](O)CCc3ccc(Cl
    )cc23; CCc1c([nH]c(C)c1C(C)=O)C(=O)N[C@@
    H]2[C@@H](O)CCc3ccc(Cl)cc23    		 ~{N}-[(1~{S},2~{S})-7-chloranyl-2-oxidanyl-1,2,3,4-tetrahydronaphthalen-1-yl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole -2-carboxamide;
    I-p300
    8678 720
    CHEMBL398110
    DB12099
    ZINC000001910640    		 1 C12 H21 N3 O2 InChI=1S/C12H21N3O2/c1-2-
    6-15-8-11(14-9-15)7-10(12
    (16)17)4-3-5-13/h8-10H,2-
    7,13H2,1H3,(H,16,17)/t10-
    /m0/s1;
    OTDGPKRCQXSTPV-JTQLQIEISA-N    		 CCCn1cnc(C[C@H](CCCN)C(O)=O)c1; O=C(O)C(
    Cc1ncn(c1)CCC)CCCN; CCCn1cc(nc1)CC(CCCN)
    C(=O)O; CCCn1cc(nc1)C[C@H](CCCN)C(=O)O;
    CCCn1cnc(C[CH](CCCN)C(O)=O)c1    		 (2S)-5-AMINO-2-[(1-PROPYL-1H-IMIDAZOL-4-YL)METHYL]PENTANOIC ACID
    8679 721
    ZINC000058631251    		 2 C11 H20 N O7 P2 InChI=1S/C11H19NO7P2/c1-2
    -3-7-19-10-5-4-6-12(8-10)
    9-11(20(13,14)15)21(16,17
    )18/h4-6,8,11H,2-3,7,9H2,
    1H3,(H3-,13,14,15,16,17,1
    8)/p+1;
    NGZGWCCNSBOMDA-UHFFFAOYSA-O    		 O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(OCCCC)c1
    ; CCCCOc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O
    )O; CCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)
    (O)=O)c1    		 3-butoxy-1-(2,2-diphosphonoethyl)pyridinium
    8680 722
    ZINC000058650362    		 3 C14 H26 N O7 P2 InChI=1S/C14H25NO7P2/c1-2
    -3-4-5-6-10-22-13-8-7-9-1
    5(11-13)12-14(23(16,17)18
    )24(19,20)21/h7-9,11,14H,
    2-6,10,12H2,1H3,(H3-,16,1
    7,18,19,20,21)/p+1;
    MGVNBEXLLNDMNR-UHFFFAOYSA-O    		 O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(OCCCCCCC
    )c1; CCCCCCCOc1ccc[n+](CC([P](O)(O)=O)[P
    ](O)(O)=O)c1; CCCCCCCOc1ccc[n+](c1)CC(P(
    =O)(O)O)P(=O)(O)O    		 1-(2,2-diphosphonoethyl)-3-(heptyloxy)pyridinium
    8681 723
    CHEMBL1230532
    ZINC000009008355    		 7 C17 H12 Cl N O3 InChI=1S/C17H12ClNO3/c18-
    11-6-7-14-12(8-11)16(10-4
    -2-1-3-5-10)13(9-15(20)21
    )17(22)19-14/h1-8H,9H2,(H
    ,19,22)(H,20,21);
    SHDUUQWYFNJIAG-UHFFFAOYSA-N    		 c1ccc(cc1)C2=C(C(=O)Nc3c2cc(cc3)Cl)CC(=O
    )O; OC(=O)CC1=C(c2ccccc2)c3cc(Cl)ccc3NC1
    =O    		 (6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)acetic acid
    8682 724
    ZINC000034639608    		 2 C13 H14 N4 O4 InChI=1S/C13H14N4O4/c1-13
    (11(19)14-12(20)15-13)6-1
    7-10(18)8-5-7(21-2)3-4-9(
    8)16-17/h3-5,16H,6H2,1-2H
    3,(H2,14,15,19,20)/t13-/m
    1/s1;
    PIEMRKVLYXWKFP-CYBMUJFWSA-N    		 CC1(C(=O)NC(=O)N1)CN2C(=O)c3cc(ccc3N2)OC
    ; C[C@]1(C(=O)NC(=O)N1)CN2C(=O)c3cc(ccc3
    N2)OC; COc1ccc2NN(C[C]3(C)NC(=O)NC3=O)C(
    =O)c2c1; COc1ccc2NN(C[C@@]3(C)NC(=O)NC3=
    O)C(=O)c2c1    		 (5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)methyl]-5-methylimidazolidine-2,4-dione;
    5-[(1,3-DIHYDRO-5-METHOXY-3-OXO-2H-INDAZOL-2-YL)METHYL]-5-METHYL-2,4-IMIDAZOLIDINEDIONE
    8683 725 2 C19 H26 N6 O5 InChI=1S/C19H26N6O5/c1-21
    -19-22-10-7-9-12(23-18(20
    )25-16(9)26)8(13(10)24-19
    )5-6-11-14(27-2)15(28-3)1
    7(29-4)30-11/h7,11,14-15,
    17H,5-6H2,1-4H3,(H2,21,22
    ,24)(H3,20,23,25,26)/t11-
    ,14-,15-,17-/m1/s1;
    OMBPYCFBGGXDQG-BNGXUDDSSA-N    		 CNc1[nH]c2c(n1)cc3c(c2CCC4C(C(C(O4)OC)OC
    )OC)N=C(NC3=O)N; CNc1[nH]c2c(CC[C@H]3O[C
    @@H](OC)[C@H](OC)[C@@H]3OC)c4N=C(N)NC(=O
    )c4cc2n1; CNc1[nH]c2c(n1)cc3c(c2CC[C@@H]
    4[C@H]([C@H]([C@@H](O4)OC)OC)OC)N=C(NC3=
    O)N; CNc1[nH]c2c(CC[CH]3O[CH](OC)[CH](OC
    )[CH]3OC)c4N=C(N)NC(=O)c4cc2n1    		 6-amino-2-(methylamino)-4-(2-((2R,3R,4R,5R)-3,4,5-trimethoxytetrahydrofuran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one
    8684 726 4 C21 H30 N6 O6 InChI=1S/C21H30N6O6/c1-23
    -21-24-11-8-10-13(25-20(2
    2)27-18(10)28)9(14(11)26-
    21)6-7-12-15(29-2)16(30-3
    )17(31-4)19(32-5)33-12/h8
    ,12,15-17,19H,6-7H2,1-5H3
    ,(H2,23,24,26)(H3,22,25,2
    7,28)/t12-,15-,16+,17-,19
    +/m1/s1;
    IXUIMEBGCTWFOR-ZIIYPAMZSA-N    		 CNc1[nH]c2cc3c(c(c2n1)CCC4C(C(C(C(O4)OC)
    OC)OC)OC)N=C(NC3=O)N; CNc1[nH]c2cc3c(c(c
    2n1)CC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4
    )OC)OC)OC)OC)N=C(NC3=O)N; CNc1[nH]c2cc3C
    (=O)NC(=Nc3c(CC[C@H]4O[C@H](OC)[C@H](OC)
    [C@@H](OC)[C@@H]4OC)c2n1)N; CNc1[nH]c2cc
    3C(=O)NC(=Nc3c(CC[CH]4O[CH](OC)[CH](OC)[
    CH](OC)[CH]4OC)c2n1)N    		 6-azanyl-2-(methylamino)-4-[2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5,6-tetramethoxyoxan-2-yl]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one
    8685 727
    ZINC000035825534    		 2 C18 H16 N4 O4 InChI=1S/C18H16N4O4/c1-26
    -12-7-8-14-13(9-12)15(23)
    22(21-14)10-18(11-5-3-2-4
    -6-11)16(24)19-17(25)20-1
    8/h2-9,21H,10H2,1H3,(H2,1
    9,20,24,25)/t18-/m0/s1;
    OXEVTLWXFDHNQD-SFHVURJKSA-N    		 COc1ccc2NN(C[C]3(NC(=O)NC3=O)c4ccccc4)C(
    =O)c2c1; COc1ccc2c(c1)C(=O)N(N2)C[C@@]3(
    C(=O)NC(=O)N3)c4ccccc4; COc1ccc2c(c1)C(=
    O)N(N2)CC3(C(=O)NC(=O)N3)c4ccccc4; COc1c
    cc2NN(C[C@]3(NC(=O)NC3=O)c4ccccc4)C(=O)c
    2c1    		 (5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)methyl]-5-phenylimidazolidine-2,4-dione
    8686 728
    CHEMBL3799597
    ZINC000098208560    		 1 C20 H23 Br N4 O2 InChI=1S/C20H23BrN4O2/c21
    -17-5-2-1-4-16(17)18-6-3-
    11-25(18)19(26)13-24-20(2
    7)23-12-14-7-9-15(22)10-8
    -14/h1-2,4-5,7-10,18H,3,6
    ,11-13,22H2,(H2,23,24,27)
    /t18-/m1/s1;
    QASXSMHVNVTEBM-GOSISDBHSA-N    		 c1ccc(c(c1)C2CCCN2C(=O)CNC(=O)NCc3ccc(cc
    3)N)Br; Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]
    2c3ccccc3Br)cc1; Nc1ccc(CNC(=O)NCC(=O)N2
    CCC[CH]2c3ccccc3Br)cc1; O=C(N2C(c1c(Br)c
    ccc1)CCC2)CNC(=O)NCc3ccc(N)cc3; c1ccc(c(
    c1)[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N)
    Br    		 1-(4-aminobenzyl)-3-{2-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl}urea
    8687 729
    CHEMBL2386796
    ZINC000096270656    		 1 C31 H38 N8 O3 InChI=1S/C31H38N8O3/c1-20
    -16-23(10-11-24(20)32-30(
    41)34-28-18-26(42-37-28)3
    1(2,3)4)25-17-27(36-35-25
    )33-29(40)22-8-6-21(7-9-2
    2)19-39-14-12-38(5)13-15-
    39/h6-11,16-18H,12-15,19H
    2,1-5H3,(H2,32,34,37,41)(
    H2,33,35,36,40);
    AEOFEGDYORZHFE-UHFFFAOYSA-N    		 Cc1cc(ccc1NC(=O)Nc2cc(on2)C(C)(C)C)c3cc(
    [nH]n3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C; CN1
    CCN(CC1)Cc2ccc(cc2)C(=O)Nc3[nH]nc(c3)c4c
    cc(NC(=O)Nc5cc(on5)C(C)(C)C)c(C)c4; c4(c
    (cc(c3nnc(NC(c2ccc(CN1CCN(CC1)C)cc2)=O)c
    3)cc4)C)NC(Nc5noc(c5)C(C)(C)C)=O    		 N-[3-(4-{[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]amino}-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
    8688 72B 1 C27 H29 F N5 O3 Ru S4 InChI=1S/C18H10FN3O3.C8H1
    7NS3.CH4NS.Ru/c1-25-8-2-3
    -11-9(5-8)12-14-13(17(23)
    22-18(14)24)10-4-7(19)6-2
    0-15(10)16(12)21-11;1-9-8
    -6-11-4-2-10-3-5-12-7-8;2
    -1-3;/h2-6H,1H3,(H2,20,21
    ,22,23,24);8-9H,2-7H2,1H3
    ;2-3H,1H2;/q;;-1;+2/p-1;
    OGOOURRFJRRMJC-UHFFFAOYSA-M    		 CNC1C[S]2CC[S]3[Ru]24(n5c6ccc(cc6c7c5c8c
    (c9c7C(=O)NC9=O)C=C(C=[N]48)F)OC)([S](C1
    )CC3)[N]CS; O=C1c3c(C(=O)N1)c2cc(F)cn9c2
    c5c3c4cc(OC)ccc4n5[Ru]798(NCS)S6CCS8CC(N
    C)CS7CC6; CNC1CS2|[Ru]|34(|NCS)(|S(CC2)C
    CS|3C1)|n5cc(F)cc6c5c7n4c8ccc(OC)cc8c7c9
    C(=O)NC(=O)c69    		 [(amino-kappaN)methanethiolato](3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(N-methyl-1,4,7-trithiecan-9-amine-kappa~3~S~1~,S~4~,S~7~)ruthenium;
    (3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato)(N-methyl-1,4,7-trithiacyclodecan-9-amine)ruthenium(II)-isothiocyanate;
    FL772
    8689 72C 4 C20 H26 N6 O5 InChI=1S/C20H26N6O5/c1-20
    (2)30-14-11(29-17(28-4)15
    (14)31-20)6-5-8-12-9(16(2
    7)26-18(21)24-12)7-10-13(
    8)25-19(22-3)23-10/h7,11,
    14-15,17H,5-6H2,1-4H3,(H2
    ,22,23,25)(H3,21,24,26,27
    )/t11-,14-,15-,17-/m1/s1;
    VLKGVMAOHRTCMF-BNGXUDDSSA-N    		 CC1(OC2C(OC(C2O1)OC)CCc3c4c(cc5c3N=C(NC5
    =O)N)[nH]c(n4)NC)C; CC1(O[C@@H]2[C@H](O[
    C@H]([C@@H]2O1)OC)CCc3c4c(cc5c3N=C(NC5=O
    )N)[nH]c(n4)NC)C; CNc1[nH]c2cc3C(=O)NC(=
    Nc3c(CC[CH]4O[CH](OC)[CH]5OC(C)(C)O[CH]4
    5)c2n1)N; CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[
    C@H]4O[C@@H](OC)[C@@H]5OC(C)(C)O[C@H]45)
    c2n1)N    		 4-[2-[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-methoxy-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-6-azanyl-2-(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one
    8690 72D
    CHEMBL3764182
    ZINC000004176772    		 2 C12 H11 N O2 S InChI=1S/C12H11NO2S/c13-1
    6(14,15)12-8-6-11(7-9-12)
    10-4-2-1-3-5-10/h1-9H,(H2
    ,13,14,15);
    JVFCCRJSBNUDDU-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N; c1cc(S(=
    O)(=O)N)ccc1c2ccccc2; N[S](=O)(=O)c1ccc(
    cc1)c2ccccc2    		 4-(phenyl)-benzenesulfonamide;
    [1,1'-biphenyl]-4-sulfonamide
    8691 72E
    CHEMBL3764580
    ZINC000165648237    		 2 C13 H13 N O2 S InChI=1S/C13H13NO2S/c1-10
    -4-2-3-5-13(10)11-6-8-12(
    9-7-11)17(14,15)16/h2-9H,
    1H3,(H2,14,15,16);
    YPAQIAZVIPIPPM-UHFFFAOYSA-N    		 Cc1ccccc1c2ccc(cc2)S(=O)(=O)N; Cc1ccccc1
    c2ccc(cc2)[S](N)(=O)=O; Cc1c(cccc1)c2ccc
    (S(=O)(=O)N)cc2    		 4-(2-methylphenyl)-benzenesulfonamide;
    2'-methyl[1,1'-biphenyl]-4-sulfonamide
    8692 72F 2 C31 H27 F3 N6 O3 InChI=1S/C31H27F3N6O3/c1-
    19-7-9-24(39-30(42)21-5-4
    -6-23(13-21)31(32,33)34)1
    4-20(19)8-10-25-26-17-37-
    18-38-28(26)40(11-12-43-3
    )27(25)15-22(16-35)29(41)
    36-2/h4-7,9,13-14,17-18,2
    2H,11-12,15H2,1-3H3,(H,36
    ,41)(H,39,42)/t22-/m0/s1;
    JDCJZTAGQPRSAO-QFIPXVFZSA-N    		 CNC(=O)[CH](Cc1n(CCOC)c2ncncc2c1C#Cc3cc(
    NC(=O)c4cccc(c4)C(F)(F)F)ccc3C)C#N; c4(C
    #Cc1c(ccc(c1)NC(=O)c2cccc(c2)C(F)(F)F)C)
    c3cncnc3n(CCOC)c4CC(C#N)C(=O)NC; Cc1ccc(
    cc1C#Cc2c3cncnc3n(c2C[C@@H](C#N)C(=O)NC)
    CCOC)NC(=O)c4cccc(c4)C(F)(F)F; Cc1ccc(cc
    1C#Cc2c3cncnc3n(c2CC(C#N)C(=O)NC)CCOC)NC
    (=O)c4cccc(c4)C(F)(F)F; CNC(=O)[C@@H](Cc
    1n(CCOC)c2ncncc2c1C#Cc3cc(NC(=O)c4cccc(c
    4)C(F)(F)F)ccc3C)C#N    		 N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;
    N-[3-({6-[(1E)-2-cyano-3-(methylamino)-3-oxoprop-1-en-1-yl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide inhibitor, bound form
    8693 72G
    CHEMBL3765495
    ZINC000584905063    		 3 C13 H11 N O3 S InChI=1S/C13H11NO3S/c14-1
    8(16,17)13-6-4-11(5-7-13)
    12-3-1-2-10(8-12)9-15/h1-
    9H,(H2,14,16,17);
    JBAOMUKVIWMCLG-UHFFFAOYSA-N    		 c1cc(cc(c1)c2ccc(cc2)S(=O)(=O)N)C=O; N[S
    ](=O)(=O)c1ccc(cc1)c2cccc(C=O)c2; O=Cc1c
    c(ccc1)c2ccc(S(=O)(=O)N)cc2    		 4-(3-formylphenyl)-benzenesulfonamide;
    3'-formyl[1,1'-biphenyl]-4-sulfonamide
    8694 72H
    CHEMBL3764628
    ZINC000584905023    		 2 C15 H12 N2 O2 S InChI=1S/C15H12N2O2S/c16-
    20(18,19)14-7-5-11(6-8-14
    )13-9-12-3-1-2-4-15(12)17
    -10-13/h1-10H,(H2,16,18,1
    9);
    HGZKFXIUXSUJHM-UHFFFAOYSA-N    		 c1ccc2c(c1)cc(cn2)c3ccc(cc3)S(=O)(=O)N;
    c2c1ccccc1ncc2c3ccc(S(=O)(=O)N)cc3; N[S]
    (=O)(=O)c1ccc(cc1)c2cnc3ccccc3c2    		 4-(3-quinolinyl)-benzenesulfonamide;
    4-(quinolin-3-yl)benzene-1-sulfonamide
    8695 72I 2 Hg I4 InChI=1S/Hg.4HI/h;4*1H/q+
    2;;;;/p-4;
    RSBGXBMIRUIJTD-UHFFFAOYSA-J    		 I[Hg--](I)(I)I; I[Hg-2](I)(I)I tetraiodomercurate(2-)
    8696 72J
    ZINC000584905078    		 1 C26 H44 N5 O14 P3 InChI=1S/C26H44N5O14P3/c2
    7-25-24-19(11-7-6-9-13-28
    -22(34)12-8-4-2-1-3-5-10-
    14-32)16-31(26(24)30-18-2
    9-25)23-15-20(33)21(43-23
    )17-42-47(38,39)45-48(40,
    41)44-46(35,36)37/h7,11,1
    6,18,20-21,23,32-33H,1-6,
    8-10,12-15,17H2,(H,28,34)
    (H,38,39)(H,40,41)(H2,27,
    29,30)(H2,35,36,37)/b11-7
    +/t20-,21+,23+/m0/s1;
    KGSINQKQGHRQNT-MNMHHJAXSA-N    		 Nc1ncnc2n(cc(/C=C/CCCNC(=O)CCCCCCCCCO)c1
    2)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P]
    (O)(=O)O[P](O)(O)=O)O3; c1c(c2c(ncnc2n1[
    C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O
    )OP(=O)(O)O)O)N)/C=C/CCCNC(=O)CCCCCCCCCO
    ; c1c(c2c(ncnc2n1C3CC(C(O3)COP(=O)(O)OP(
    =O)(O)OP(=O)(O)O)O)N)C=CCCCNC(=O)CCCCCCC
    CCO; Nc1ncnc2n(cc(C=CCCCNC(=O)CCCCCCCCCO
    )c12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](
    O)(=O)O[P](O)(O)=O)O3    		 7-(N-(10-hydroxydecanoyl)-aminopentenyl)-7-deaza-2'-dATP
    8697 72K
    CHEMBL4513265    		 1 C30 H29 N5 O2 InChI=1S/C30H29N5O2/c1-18
    -29-24(20-15-19-5-2-3-7-2
    6(19)32-17-20)6-4-8-28(29
    )35(34-18)22-11-14-25(30(
    31)37)27(16-22)33-21-9-12
    -23(36)13-10-21/h2-8,11,1
    4-17,21,23,33,36H,9-10,12
    -13H2,1H3,(H2,31,37)/t21-
    ,23-;
    AXCOYFUJIGDTOH-AFARHQOCSA-N    		 Cc1nn(c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC
    3)c2)c4cccc(c5cnc6ccccc6c5)c14; Cc1c2c(c
    ccc2n(n1)c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N)
    c5cc6ccccc6nc5; Cc1nn(c2ccc(C(N)=O)c(N[C
    H]3CC[CH](O)CC3)c2)c4cccc(c5cnc6ccccc6c5
    )c14    		 4-(3-methyl-4-quinolin-3-yl-indazol-1-yl)-2-[(4-oxidanylcyclohexyl)amino]benzamide
    8698 72L
    CHEMBL4070391
    ZINC000584905004    		 2 C23 H18 N6 O2 S InChI=1S/C23H18N6O2S/c24-
    32(30,31)19-11-9-18(10-12
    -19)27-23-28-20(21-22(29-
    23)26-14-25-21)17-8-4-7-1
    6(13-17)15-5-2-1-3-6-15/h
    1-14H,(H2,24,30,31)(H2,25
    ,26,27,28,29);
    FUGRWXRQJGJIER-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(Nc2nc3nc[nH]c3c(n2)c4c
    ccc(c4)c5ccccc5)cc1; c1ccc(cc1)c2cccc(c2
    )c3c4c(nc[nH]4)nc(n3)Nc5ccc(cc5)S(=O)(=O
    )N    		 4-[[6-(3-phenylphenyl)-7~{H}-purin-2-yl]amino]benzenesulfonamide
    8699 72M
    ZINC000059996397    		 1 C27 H28 N6 O6 InChI=1S/C27H28N6O6/c1-14
    -4-6-15(7-5-14)9-16-10-17
    (21(35)18(34)11-16)26(38)
    29-8-2-3-19-22(36)23(37)2
    7(39-19)33-13-32-20-24(28
    )30-12-31-25(20)33/h2-7,1
    0-13,19,22-23,27,34-37H,8
    -9H2,1H3,(H,29,38)(H2,28,
    30,31)/b3-2+/t19-,22-,23-
    ,27-/m1/s1;
    FFSCJXJCNPYSCS-ZQIFPUEYSA-N    		 Cc1ccc(cc1)Cc2cc(c(c(c2)O)O)C(=O)NCC=CC3
    C(C(C(O3)n4cnc5c4ncnc5N)O)O; Cc1ccc(cc1)
    Cc2cc(c(c(c2)O)O)C(=O)NC/C=C/[C@@H]3[C@H
    ]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O; Cc
    1ccc(Cc2cc(O)c(O)c(c2)C(=O)NCC=C[CH]3O[C
    H]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)cc1; C
    c1ccc(Cc2cc(O)c(O)c(c2)C(=O)NC\C=C\[C@H]
    3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc4
    5)cc1    		 ~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-[(4-methylphenyl)methyl]-2,3-bis(oxidanyl)benzamide
    8700 72N
    ZINC000584905100    		 3 C12 H13 N3 InChI=1S/C12H13N3/c1-9-13
    -14-12(10-7-8-10)15(9)11-
    5-3-2-4-6-11/h2-6,10H,7-8
    H2,1H3;
    NNSGFXSZQIRXDG-UHFFFAOYSA-N    		 Cc1nnc(C2CC2)n1c3ccccc3; Cc1nnc(n1c2cccc
    c2)C3CC3    		 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole
    8701 72O
    ZINC000000121221    		 1 C14 H12 Cl N3 O S InChI=1S/C14H12ClN3OS/c1-
    9-14(12-5-6-16-18-12)20-1
    3(17-9)8-19-11-4-2-3-10(1
    5)7-11/h2-7H,8H2,1H3,(H,1
    6,18);
    NTAUPEMIWLSANJ-UHFFFAOYSA-N    		 Cc1c(sc(n1)COc2cccc(c2)Cl)c3ccn[nH]3; Cc
    1nc(COc2cccc(Cl)c2)sc1c3[nH]ncc3    		 2-[(3-chloranylphenoxy)methyl]-4-methyl-5-(1~{H}-pyrazol-5-yl)-1,3-thiazole
    8702 72P
    CHEMBL4073215
    ZINC000114358338    		 1 C22 H16 Cl N O2 S InChI=1S/C22H16ClNO2S/c1-
    14-21(27-18-9-5-6-15(12-1
    8)22(25)26)19-11-10-16(23
    )13-20(19)24(14)17-7-3-2-
    4-8-17/h2-13H,1H3,(H,25,2
    6);
    QESQUQBNRUZICQ-UHFFFAOYSA-N    		 Cc1c(c2ccc(cc2n1c3ccccc3)Cl)Sc4cccc(c4)C
    (=O)O; Cc1n(c2ccccc2)c3cc(Cl)ccc3c1Sc4cc
    cc(c4)C(O)=O    		 3-(6-chloranyl-2-methyl-1-phenyl-indol-3-yl)sulfanylbenzoic acid
    8703 72Q
    CHEMBL4585668
    DB15463
    ZINC000584905085    		 1 C17 H12 F3 N O4 S InChI=1S/C17H12F3NO4S/c1-
    26(23,24)12-3-2-11(13-14(
    12)17(22)16(20)15(13)19)2
    5-10-5-8(7-21)4-9(18)6-10
    /h2-6,15-17,22H,1H3/t15-,
    16-,17+/m1/s1;
    LOMMPXLFBTZENJ-ZACQAIPSSA-N    		 CS(=O)(=O)c1ccc(c2c1C(C(C2F)F)O)Oc3cc(cc
    (c3)F)C#N; N#Cc1cc(cc(c1)F)Oc2ccc(c3c2C(
    F)C(C3O)F)S(C)(=O)=O; C[S](=O)(=O)c1ccc(
    Oc2cc(F)cc(c2)C#N)c3[C@@H](F)[C@@H](F)[C
    @@H](O)c13; CS(=O)(=O)c1ccc(c2c1[C@@H]([
    C@@H]([C@@H]2F)F)O)Oc3cc(cc(c3)F)C#N; C[
    S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3[CH]
    (F)[CH](F)[CH](O)c13    		 3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile;
    Belzutifan
    8704 72R
    CHEMBL116040
    ZINC000001671161    		 1 C8 H4 F N O2 InChI=1S/C8H4FNO2/c9-4-1-
    2-6-5(3-4)7(11)8(12)10-6/
    h1-3H,(H,10,11,12);
    GKODDAXOSGGARJ-UHFFFAOYSA-N    		 c1cc2c(cc1F)C(=O)C(=O)N2; Fc1ccc2NC(=O)C
    (=O)c2c1    		 5-fluoranyl-1~{H}-indole-2,3-dione
    8705 72S
    CHEMBL224884
    ZINC000002039874    		 2 C9 H7 N O2 InChI=1S/C9H7NO2/c1-5-3-2
    -4-6-7(5)10-9(12)8(6)11/h
    2-4H,1H3,(H,10,11,12);
    UEHZKEABUOAZSH-UHFFFAOYSA-N    		 Cc1cccc2c1NC(=O)C2=O; Cc1cccc2C(=O)C(=O)
    Nc12    		 7-methyl-1~{H}-indole-2,3-dione
    8706 72T
    CHEMBL376435
    ZINC000002487385    		 2 C9 H4 F3 N O2 InChI=1S/C9H4F3NO2/c10-9(
    11,12)5-3-1-2-4-6(5)13-8(
    15)7(4)14/h1-3H,(H,13,14,
    15);
    MXLDJTXXAYVWDF-UHFFFAOYSA-N    		 c1cc2c(c(c1)C(F)(F)F)NC(=O)C2=O; FC(F)(F
    )c1cccc2C(=O)C(=O)Nc12    		 7-(trifluoromethyl)-1~{H}-indole-2,3-dione
    8707 72U
    CHEMBL1570589
    ZINC000002332288    		 2 C10 H7 N O4 InChI=1S/C10H7NO4/c1-15-1
    0(14)6-4-2-3-5-7(6)11-9(1
    3)8(5)12/h2-4H,1H3,(H,11,
    12,13);
    BKMLLFWFPNUDNF-UHFFFAOYSA-N    		 COC(=O)c1cccc2C(=O)C(=O)Nc12; COC(=O)c1c
    ccc2c1NC(=O)C2=O    		 methyl 2,3-bis(oxidanylidene)-1~{H}-indole-7-carboxylate
    8708 72V
    CHEMBL60569
    ZINC000001675288    		 8 C9 H7 N O2 InChI=1S/C9H7NO2/c1-10-7-
    5-3-2-4-6(7)8(11)9(10)12/
    h2-5H,1H3;
    VCYBVWFTGAZHGH-UHFFFAOYSA-N    		 CN1C(=O)C(=O)c2ccccc12; CN1c2ccccc2C(=O)
    C1=O    		 1-methylindole-2,3-dione
    8709 72W
    ZINC000584905239    		 1 C27 H26 F N5 O6 InChI=1S/C27H26FN5O6/c1-2
    -18-21-25(31-12-30-18)33(
    13-32-21)27-24(37)23(36)2
    0(39-27)4-3-9-29-26(38)17
    -10-15(11-19(34)22(17)35)
    14-5-7-16(28)8-6-14/h3-8,
    10-13,20,23-24,27,34-37H,
    2,9H2,1H3,(H,29,38)/b4-3+
    /t20-,23-,24-,27-/m1/s1;
    XTRPLJQALBTCJE-ZYNJZHFOSA-N    		 CCc1ncnc2n(cnc12)[C@@H]3O[C@H](/C=C/CNC(
    =O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@@H](O)[C
    @H]3O; CCc1c2c(ncn1)n(cn2)C3C(C(C(O3)C=C
    CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O)O; CC
    c1ncnc2n(cnc12)[CH]3O[CH](C=CCNC(=O)c4cc
    (cc(O)c4O)c5ccc(F)cc5)[CH](O)[CH]3O; CCc
    1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H
    ](O3)/C=C/CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5
    )F)O)O    		 ~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-ethylpurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-bis(oxidanyl)benzamide
    8710 72X
    CHEMBL496430
    ZINC000035985891    		 2 C28 H46 Cl N3 O3 InChI=1S/C28H46ClN3O3/c1-
    30-20-26(18-22-10-4-3-5-1
    1-22)31-27(33)32-16-9-13-
    24(21-32)28(34,15-6-7-17-
    35-2)23-12-8-14-25(29)19-
    23/h8,12,14,19,22,24,26,3
    0,34H,3-7,9-11,13,15-18,2
    0-21H2,1-2H3,(H,31,33)/t2
    4-,26+,28-/m1/s1;
    LGUUOHMUYOBFQP-MAARLIENSA-N    		 CNCC(CC1CCCCC1)NC(=O)N2CCCC(C2)C(CCCCOC)
    (c3cccc(c3)Cl)O; CNC[C@H](CC1CCCCC1)NC(=
    O)N2CCC[C@H](C2)[C@@](CCCCOC)(c3cccc(c3)
    Cl)O; CNC[CH](CC1CCCCC1)NC(=O)N2CCC[CH](
    C2)[C](O)(CCCCOC)c3cccc(Cl)c3; CNC[C@H](
    CC1CCCCC1)NC(=O)N2CCC[C@H](C2)[C@@](O)(C
    CCCOC)c3cccc(Cl)c3; O=C(NC(CC1CCCCC1)CNC
    )N3CCCC(C(O)(c2cccc(Cl)c2)CCCCOC)C3    		 (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide
    8711 72Y
    CHEMBL3898024    		 1 C14 H13 Cl2 N5 InChI=1S/C14H13Cl2N5/c1-7
    -5-18-10(8(2)11(7)15)6-21
    -4-3-9-12(16)19-14(17)20-
    13(9)21/h3-5H,6H2,1-2H3,(
    H2,17,19,20);
    UTYKALJIQPGPEY-UHFFFAOYSA-N    		 Cc1cnc(c(c1Cl)C)Cn2ccc3c2nc(nc3Cl)N; Cc1
    cnc(Cn2ccc3c(Cl)nc(N)nc23)c(C)c1Cl    		 4-chloranyl-7-[(4-chloranyl-3,5-dimethyl-pyridin-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
    8712 730
    CHEMBL210771
    ZINC000014210015    		 1 C28 H35 N7 O3 S InChI=1S/C28H35N7O3S/c29-
    26(30)23-7-3-4-20(16-23)1
    7-25(27(36)35-14-11-19(12
    -15-35)10-13-33-28(31)32)
    34-39(37,38)24-9-8-21-5-1
    -2-6-22(21)18-24/h1-9,16,
    18-19,25,34H,10-15,17H2,(
    H3,29,30)(H4,31,32,33)/t2
    5-/m0/s1;
    BKOKSJAQZJNVPN-VWLOTQADSA-N    		 [H]N=C(c1cccc(c1)CC(C(=O)N2CCC(CC2)CCNC(
    =N[H])N)NS(=O)(=O)c3ccc4ccccc4c3)N; [H]/
    N=C(\c1cccc(c1)C[C@@H](C(=O)N2CCC(CC2)CC
    N/C(=N\[H])/N)NS(=O)(=O)c3ccc4ccccc4c3)/
    N; NC(=N)NCC[CH]1CCN(CC1)C(=O)[CH](Cc2cc
    cc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3;
    NC(=N)NCC[C@H]1CCN(CC1)C(=O)[C@H](Cc2cc
    cc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3;
    O=C(N1CCC(CCNC(=[N@H])N)CC1)C(NS(=O)(=O
    )c3cc2ccccc2cc3)Cc4cc(C(=[N@H])N)ccc4    		 (S)-3-(3-(4-(2-GUANIDINOETHYL)PIPERIDIN-1-YL)-2-(NAPHTHALENE-2-SULFONAMIDO)-3-OXOPROPYL)BENZIMIDAMIDE
    8713 731
    ZINC000023125538    		 4 C19 H21 N5 O S InChI=1S/C19H21N5OS/c1-13
    -18(26-14(2)20-13)16-12-1
    7(22-21-16)19(25)24-10-8-
    23(9-11-24)15-6-4-3-5-7-1
    5/h3-7,12H,8-11H2,1-2H3,(
    H,21,22);
    XLKHZSCZDIPGBV-UHFFFAOYSA-N    		 Cc1c(sc(n1)C)c2cc(n[nH]2)C(=O)N3CCN(CC3)
    c4ccccc4; Cc1sc(c(C)n1)c2[nH]nc(c2)C(=O)
    N3CCN(CC3)c4ccccc4    		 [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1~{H}-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
    8714 732
    CHEMBL577910
    ZINC000044667949    		 1 C20 H23 Cl N2 O3 InChI=1S/C20H23ClN2O3/c1-
    22-20(25)18(14-5-3-2-4-6-
    14)23-19(24)17-12-11-16(2
    6-17)13-7-9-15(21)10-8-13
    /h7-12,14,18H,2-6H2,1H3,(
    H,22,25)(H,23,24)/t18-/m0
    /s1;
    SOSADZXKACRLDA-SFHVURJKSA-N    		 CNC(=O)[CH](NC(=O)c1oc(cc1)c2ccc(Cl)cc2)
    C3CCCCC3; CNC(=O)[C@@H](NC(=O)c1oc(cc1)c
    2ccc(Cl)cc2)C3CCCCC3; CNC(=O)C(C1CCCCC1)
    NC(=O)c2ccc(o2)c3ccc(cc3)Cl; O=C(c2oc(c1
    ccc(Cl)cc1)cc2)NC(C(=O)NC)C3CCCCC3; CNC(
    =O)[C@H](C1CCCCC1)NC(=O)c2ccc(o2)c3ccc(c
    c3)Cl    		 5-(4-chlorophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide
    8715 733
    CHEMBL3604758
    ZINC000263620307    		 1 C18 H13 Cl3 F N3 O InChI=1S/C18H13Cl3FN3O/c1
    -8-4-15(24-7-12-13(19)2-3
    -14(20)16(12)21)10-5-9(22
    )6-11(18(23)26)17(10)25-8
    /h2-6H,7H2,1H3,(H2,23,26)
    (H,24,25);
    CFRVEJULVHOSOC-UHFFFAOYSA-N    		 Cc1cc(c2cc(cc(c2n1)C(=O)N)F)NCc3c(ccc(c3
    Cl)Cl)Cl; Cc1cc(NCc2c(Cl)ccc(Cl)c2Cl)c3c
    c(F)cc(C(N)=O)c3n1; Clc1ccc(Cl)c(Cl)c1CN
    c2c3cc(F)cc(C(=O)N)c3nc(c2)C    		 6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quinoline-8-carboxamide
    8716 734
    ZINC000019849878    		 2 C19 H14 Cl N3 O2 InChI=1S/C19H14ClN3O2/c20
    -14-11-13(19(24)18-12(14)
    5-3-9-22-18)17(15-6-4-10-
    25-15)23-16-7-1-2-8-21-16
    /h1-11,17,24H,(H,21,23)/t
    17-/m1/s1;
    SZEZEZHDZJZXEC-QGZVFWFLSA-N    		 c1ccnc(c1)NC(c2ccco2)c3cc(c4cccnc4c3O)Cl
    ; Oc1c(cc(Cl)c2cccnc12)[C@@H](Nc3ccccn3)
    c4occc4; Clc1cc(c(O)c2ncccc12)C(Nc3ncccc
    3)c4occc4; c1ccnc(c1)N[C@@H](c2ccco2)c3c
    c(c4cccnc4c3O)Cl; Oc1c(cc(Cl)c2cccnc12)[
    CH](Nc3ccccn3)c4occc4    		 5-chloro-7-[(R)-furan-2-yl(pyridin-2-ylamino)methyl]quinolin-8-ol
    8717 735
    CHEMBL219586
    DB07215
    ZINC000016052349    		 1 C23 H21 F3 N2 O4 S InChI=1S/C23H21F3N2O4S/c1
    -13-18(33-20(28-13)15-6-8
    -16(9-7-15)23(24,25)26)19
    (29)27-12-14-4-10-17(11-5
    -14)32-22(2,3)21(30)31/h4
    -11H,12H2,1-3H3,(H,27,29)
    (H,30,31);
    ILUPZUOBHCUBKB-UHFFFAOYSA-N    		 O=C(O)C(Oc1ccc(cc1)CNC(=O)c2sc(nc2C)c3cc
    c(cc3)C(F)(F)F)(C)C; Cc1c(sc(n1)c2ccc(cc
    2)C(F)(F)F)C(=O)NCc3ccc(cc3)OC(C)(C)C(=O
    )O; Cc1nc(sc1C(=O)NCc2ccc(OC(C)(C)C(O)=O
    )cc2)c3ccc(cc3)C(F)(F)F    		 2-METHYL-2-(4-{[({4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-1,3-THIAZOL-5-YL}CARBONYL)AMINO]METHYL}PHENOXY)PROPANOIC ACID
    8718 736
    CHEMBL372164
    DB07216
    ZINC000028568886    		 2 C24 H29 Cl N4 O2 S InChI=1S/C24H29ClN4O2S/c1
    -32(30,31)29-11-6-17(7-12
    -29)23-20-5-4-19(25)16-21
    (20)22(28-13-9-26-10-14-2
    8)15-18-3-2-8-27-24(18)23
    /h2-5,8,15-17,23,26H,6-7,
    9-14H2,1H3/t23-/m0/s1;
    ZMGCFGGMTCMSDP-QHCPKHFHSA-N    		 CS(=O)(=O)N1CCC(CC1)[C@H]2c3ccc(cc3C(=Cc
    4c2nccc4)N5CCNCC5)Cl; C[S](=O)(=O)N1CCC(
    CC1)[C@H]2c3ccc(Cl)cc3C(=Cc4cccnc24)N5CC
    NCC5; C[S](=O)(=O)N1CCC(CC1)[CH]2c3ccc(C
    l)cc3C(=Cc4cccnc24)N5CCNCC5; O=S(=O)(N5C
    CC(C4c1ccc(Cl)cc1C(N2CCNCC2)=Cc3cccnc34)
    CC5)C; CS(=O)(=O)N1CCC(CC1)C2c3ccc(cc3C(
    =Cc4c2nccc4)N5CCNCC5)Cl    		 (11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE
    8719 737
    ZINC000038391845    		 1 C32 H33 N9 O3 S InChI=1S/C32H33N9O3S/c1-2
    0-6-2-8-22(16-20)29-39-18
    -25(38-17-23-9-3-7-21-10-
    4-12-35-27(21)23)31(44)41
    (29)19-26(42)40-24(11-5-1
    3-37-32(33)34)28(43)30-36
    -14-15-45-30/h2-4,6-10,12
    ,14-16,18,24,38H,5,11,13,
    17,19H2,1H3,(H,40,42)(H4,
    33,34,37)/t24-/m0/s1;
    BWWLNFRQHXSLCW-DEOSSOPVSA-N    		 [H]N=C(N)NCCCC(C(=O)c1nccs1)NC(=O)CN2C(=
    NC=C(C2=O)NCc3cccc4c3nccc4)c5cccc(c5)C;
    [H]/N=C(/N)\NCCC[C@@H](C(=O)c1nccs1)NC(=
    O)CN2C(=NC=C(C2=O)NCc3cccc4c3nccc4)c5ccc
    c(c5)C; Cc1cccc(c1)C2=NC=C(NCc3cccc4cccn
    c34)C(=O)N2CC(=O)N[CH](CCCNC(N)=N)C(=O)c
    5sccn5; O=C(c1nccs1)C(NC(=O)CN4C(=NC=C(N
    Cc3c2ncccc2ccc3)C4=O)c5cccc(c5)C)CCCNC(=
    [N@H])N; Cc1cccc(c1)C2=NC=C(NCc3cccc4ccc
    nc34)C(=O)N2CC(=O)N[C@@H](CCCNC(N)=N)C(=
    O)c5sccn5    		 N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-2-{6-OXO-5-[(QUINOLIN-8-YLMETHYL)-AMINO]-2-M-TOLYL-6H-PYRIMIDIN-1-YL}-ACETAMIDE
    8720 738
    CHEMBL234838
    DB07217
    ZINC000000244028    		 1 C16 H13 F N2 O S InChI=1S/C16H13FN2OS/c17-
    13-7-3-1-6-11(13)15(20)19
    -16-12(9-18)10-5-2-4-8-14
    (10)21-16/h1,3,6-7H,2,4-5
    ,8H2,(H,19,20);
    YVYPYORTKAIUGJ-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCCC3)C#N)F;
    Fc1ccccc1C(=O)Nc2sc3c(c2C#N)CCCC3; Fc1c
    cccc1C(=O)Nc2sc3CCCCc3c2C#N    		 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide
    8721 739
    ZINC000022450214    		 2 C23 H39 N3 O6 S2 InChI=1S/C23H39N3O6S2/c1-
    4-16(2)20(25-13-18(24)15-
    33)14-32-21(12-17-8-6-5-7
    -9-17)22(27)26-19(23(28)2
    9)10-11-34(3,30)31/h5-9,1
    6,18-21,25,33H,4,10-15,24
    H2,1-3H3,(H,26,27)(H,28,2
    9)/t16-,18+,19-,20+,21-/m
    0/s1;
    SIEXHGZWGJLLAC-OSTWSGHESA-N    		 CC[CH](C)[CH](CO[CH](Cc1ccccc1)C(=O)N[CH
    ](CC[S](C)(=O)=O)C(O)=O)NC[CH](N)CS; CC[
    C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[
    C@@H](CCS(=O)(=O)C)C(=O)O)NC[C@H](CS)N;
    CCC(C)C(COC(Cc1ccccc1)C(=O)NC(CCS(=O)(=O
    )C)C(=O)O)NCC(CS)N; CC[C@H](C)[C@@H](CO[
    C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[S](C)(=O
    )=O)C(O)=O)NC[C@@H](N)CS; O=S(=O)(C)CCC(
    C(=O)O)NC(=O)C(OCC(NCC(N)CS)C(C)CC)Cc1cc
    ccc1    		 2(S)-{2(S)-[2(R)-AMINO-3-MERCAPTO]PROPYLAMINO-3(S)-METHYL}PENTYLOXY-3-PHENYLPROPIONYLMETHIONINE SULFONE;
    L-739,750
    8722 73A 2 C22 H23 Cl N6 O2 InChI=1S/C22H23ClN6O2/c1-
    13(2)28-22(30)15(11-24)10
    -17-18(14-4-6-16(23)7-5-1
    4)19-20(25)26-12-27-21(19
    )29(17)8-9-31-3/h4-7,10,1
    2-13H,8-9H2,1-3H3,(H,28,3
    0)(H2,25,26,27)/b15-10+;
    VJGVUTLADNGMJV-XNTDXEJSSA-N    		 c21ncnc(c1c(c(/C=C(/C(NC(C)C)=O)C#N)n2CC
    OC)c3ccc(cc3)Cl)N; CC(C)NC(=O)C(=Cc1c(c2
    c(ncnc2n1CCOC)N)c3ccc(cc3)Cl)C#N; COCCn1
    c(\C=C(/C#N)C(=O)NC(C)C)c(c2ccc(Cl)cc2)c
    3c(N)ncnc13; COCCn1c(C=C(C#N)C(=O)NC(C)C
    )c(c2ccc(Cl)cc2)c3c(N)ncnc13; CC(C)NC(=O
    )/C(=C/c1c(c2c(ncnc2n1CCOC)N)c3ccc(cc3)C
    l)/C#N    		 (2E)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)prop-2-enamide;
    Rao-IV-151, unbound form
    8723 73B
    CHEMBL2177300
    ZINC000095504909    		 13 C25 H23 Cl N2 O3 InChI=1S/C25H23ClN2O3/c1-
    15-13-23(27-21-10-8-20(26
    )9-11-21)22-14-19(7-12-24
    (22)28(15)16(2)29)17-3-5-
    18(6-4-17)25(30)31/h3-12,
    14-15,23,27H,13H2,1-2H3,(
    H,30,31)/t15-,23+/m0/s1;
    FAWSUKOIROHXAP-NPMXOYFQSA-N    		 C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c3cc(ccc3N1
    C(C)=O)c4ccc(cc4)C(O)=O; CC1CC(c2cc(ccc2
    N1C(=O)C)c3ccc(cc3)C(=O)O)Nc4ccc(cc4)Cl;
    O=C(O)c4ccc(c1ccc3c(c1)C(Nc2ccc(Cl)cc2)
    CC(N3C(=O)C)C)cc4; C[C@H]1C[C@H](c2cc(cc
    c2N1C(=O)C)c3ccc(cc3)C(=O)O)Nc4ccc(cc4)C
    l; C[CH]1C[CH](Nc2ccc(Cl)cc2)c3cc(ccc3N1
    C(C)=O)c4ccc(cc4)C(O)=O    		 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid
    8724 73C 0 C7 H15 N O3 InChI=1S/C7H15NO3/c1-2-3-
    4-11-5-6(8)7(9)10/h6H,2-5
    ,8H2,1H3,(H,9,10)/t6-/m0/
    s1;
    BVQOXKZMEATPAE-LURJTMIESA-N    		 CCCCOC[CH](N)C(O)=O; CCCCOC[C@H](N)C(O)=
    O; CCCCOC[C@@H](C(=O)O)N; CCCCOCC(C(=O)O
    )N    		 (2~{S})-2-azanyl-3-butoxy-propanoic acid
    8725 73D
    ZINC000001764478    		 1 C10 H9 N O2 InChI=1S/C10H9NO2/c1-2-11
    -8-6-4-3-5-7(8)9(12)10(11
    )13/h3-6H,2H2,1H3;
    ORYSFKVWQQMDAX-UHFFFAOYSA-N    		 CCN1c2ccccc2C(=O)C1=O; CCN1C(=O)C(=O)c2c
    cccc12    		 1-ethylindole-2,3-dione
    8726 73E
    CHEMBL2408224
    ZINC000096273226    		 1 C14 H17 N3 O5 InChI=1S/C14H17N3O5/c18-6
    -8-9(19)10(20)11(21)12(22
    -8)14-15-13(16-17-14)7-4-
    2-1-3-5-7/h1-5,8-12,18-21
    H,6H2,(H,15,16,17)/t8-,9-
    ,10+,11-,12-/m1/s1;
    GTQQOMHOHKJYAX-RMPHRYRLSA-N    		 c1ccc(cc1)c2[nH]c(nn2)C3C(C(C(C(O3)CO)O)
    O)O; c1ccc(cc1)c2[nH]c(nn2)[C@H]3[C@@H](
    [C@H]([C@@H]([C@H](O3)CO)O)O)O; OC[CH]1O
    [CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3
    ccccc3; OC[C@H]1O[C@H]([C@H](O)[C@@H](O)
    [C@@H]1O)c2[nH]c(nn2)c3ccccc3    		 (1S)-1,5-anhydro-1-[3-(4-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]-D-glucitol;
    (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(5-phenyl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4,5-triol
    8727 73F
    CHEMBL3128205
    ZINC000002268444    		 1 C16 H13 N O2 InChI=1S/C16H13NO2/c18-15
    -13-8-4-5-9-14(13)17(16(1
    5)19)11-10-12-6-2-1-3-7-1
    2/h1-9H,10-11H2;
    XICVNIWRISOITG-UHFFFAOYSA-N    		 O=C1N(CCc2ccccc2)c3ccccc3C1=O; c1ccc(cc1
    )CCN2c3ccccc3C(=O)C2=O    		 1-(2-phenylethyl)indole-2,3-dione
    8728 73G
    ZINC000009583261    		 1 C14 H15 N O4 InChI=1S/C14H15NO4/c1-2-3
    -8-19-12(16)9-15-11-7-5-4
    -6-10(11)13(17)14(15)18/h
    4-7H,2-3,8-9H2,1H3;
    KSZFFJNYVZVNIQ-UHFFFAOYSA-N    		 CCCCOC(=O)CN1c2ccccc2C(=O)C1=O; CCCCOC(=
    O)CN1C(=O)C(=O)c2ccccc12    		 butyl 2-[2,3-bis(oxidanylidene)indol-1-yl]ethanoate
    8729 73H
    CHEMBL5172713
    ZINC000005423920    		 1 C16 H12 F N O2 InChI=1S/C16H12FNO2/c17-1
    2-6-7-14-13(10-12)15(19)1
    6(20)18(14)9-8-11-4-2-1-3
    -5-11/h1-7,10H,8-9H2;
    FMQVEHDXVCRVTP-UHFFFAOYSA-N    		 Fc1ccc2N(CCc3ccccc3)C(=O)C(=O)c2c1; c1cc
    c(cc1)CCN2c3ccc(cc3C(=O)C2=O)F    		 5-fluoranyl-1-(2-phenylethyl)indole-2,3-dione
    8730 73I 4 C26 H22 F3 N O6 S InChI=1S/C26H22F3NO6S/c27
    -26(28,29)14-30(17-5-11-2
    0(33)12-6-17)37(34,35)22-
    13-21-23(15-1-7-18(31)8-2
    -15)24(25(22)36-21)16-3-9
    -19(32)10-4-16/h1-12,21-2
    2,25,31-33H,13-14H2/t21-,
    22+,25+/m0/s1;
    TZVLZLHSPNMFFO-SGIRGMQISA-N    		 c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(
    =O)(=O)N(CC(F)(F)F)c4ccc(cc4)O)c5ccc(cc5
    )O)O; Oc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)
    [CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(
    O)cc5; O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)
    c1ccc(O)cc1)N(CC(F)(F)F)c1ccc(O)cc1; c1c
    c(ccc1C2=C(C3C(CC2O3)S(=O)(=O)N(CC(F)(F)
    F)c4ccc(cc4)O)c5ccc(cc5)O)O; Oc1ccc(cc1)
    N(CC(F)(F)F)[S](=O)(=O)[C@@H]2C[C@@H]3O[
    C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5    		 (1S,2R,4S,5S,6S)-N,5,6-tris(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide
    8731 73J 1 C28 H18 F N5 O InChI=1S/C28H18FN5O/c29-1
    5-8-9-22-23(14-15)33-27(3
    2-22)21-7-3-6-20-24(21)16
    -4-1-2-5-17(16)25(20)34-2
    8(35)19-11-13-31-26-18(19
    )10-12-30-26/h1-14,25H,(H
    ,30,31)(H,32,33)(H,34,35)
    /t25-/m1/s1;
    JWSGPVAHPYSLBX-RUZDIDTESA-N    		 c1ccc2c(c1)-c3c(cccc3[C@@H]2NC(=O)c4ccnc
    5c4cc[nH]5)c6[nH]c7ccc(cc7n6)F; Fc1ccc2[
    nH]c(nc2c1)c3cccc4[CH](NC(=O)c5ccnc6[nH]
    ccc56)c7ccccc7c34; c1ccc2c(c1)-c3c(cccc3
    C2NC(=O)c4ccnc5c4cc[nH]5)c6[nH]c7ccc(cc7
    n6)F; Fc1ccc2[nH]c(nc2c1)c3cccc4[C@H](NC
    (=O)c5ccnc6[nH]ccc56)c7ccccc7c34    		 ~{N}-[(9~{R})-4-(5-fluoranyl-1~{H}-benzimidazol-2-yl)-9~{H}-fluoren-9-yl]-1~{H}-pyrrolo[2,3-b]pyridine-4-carboxamide
    8732 73K
    CHEMBL4065484    		 3 C17 H15 N5 O3 S InChI=1S/C17H15N5O3S/c1-2
    6(23,24)14-6-4-12(5-7-14)
    15-10-19-17(22-11-20-21-1
    6(15)22)18-9-13-3-2-8-25-
    13/h2-8,10-11H,9H2,1H3,(H
    ,18,19);
    DYIRSNMPIZZNBK-UHFFFAOYSA-N    		 CS(=O)(=O)c1ccc(cc1)c2cnc(n3c2nnc3)NCc4c
    cco4; C[S](=O)(=O)c1ccc(cc1)c2cnc(NCc3oc
    cc3)n4cnnc24    		 N-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
    8733 73L 1 C23 H28 N6 O4 S2 InChI=1S/C23H28N6O4S2/c1-
    14-20(34-15(2)25-14)13-28
    -19-6-5-17(35(32,33)26-23
    (3)7-8-23)9-18(19)21(30)2
    9(22(28)31)12-16-10-24-27
    (4)11-16/h5-6,9-11,26,32-
    33H,7-8,12-13H2,1-4H3;
    IXVFSHGQJPQPKQ-UHFFFAOYSA-N    		 Cn1cc(CN2C(=O)N(Cc3sc(C)nc3C)c4ccc(cc4C2
    =O)[S](O)(O)NC5(C)CC5)cn1; Cc1c(sc(n1)C)
    CN2c3ccc(cc3C(=O)N(C2=O)Cc4cnn(c4)C)S(NC
    5(CC5)C)(O)O    		 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
    8734 73M 2 Cl H5 N2 O Pt InChI=1S/ClH.2H2N.H2O.Pt/
    h1H;3*1H2;/q;2*-1;;+4/p-2;
    DOKMFIMZADYDDQ-UHFFFAOYSA-L    		 N[Pt@@](N)(O)Cl; N[Pt](N)(O)Cl bis(azanyl)-chloranyl-oxidanyl-platinum
    8735 73N
    ZINC000584905261    		 0 C7 H14 N4 O4 InChI=1S/C7H14N4O4/c8-6(9
    )10-3-1-2-4(5(12)13)11-7(
    14)15/h4,11H,1-3H2,(H,12,
    13)(H,14,15)(H4,8,9,10)/t
    4-/m0/s1;
    YSAVLQWBPUIBPN-BYPYZUCNSA-N    		 NC(=N)NCCC[CH](NC(O)=O)C(O)=O; [H]/N=C(\
    N)/NCCC[C@@H](C(=O)O)NC(=O)O; C(CC(C(=O)
    O)NC(=O)O)CNC(=N)N; NC(=N)NCCC[C@H](NC(O
    )=O)C(O)=O    		 (2~{S})-5-carbamimidamido-2-(carboxyamino)pentanoic acid
    8736 73O
    ZINC000002572524    		 0 C10 H13 N O3 InChI=1S/C10H13NO3/c11-9(
    10(13)14)6-3-7-1-4-8(12)5
    -2-7/h1-2,4-5,9,12H,3,6,1
    1H2,(H,13,14)/t9-/m0/s1;
    LOOZZTFGSTZNRX-VIFPVBQESA-N    		 c1cc(ccc1CCC(C(=O)O)N)O; N[CH](CCc1ccc(O
    )cc1)C(O)=O; c1cc(ccc1CC[C@@H](C(=O)O)N)
    O; N[C@@H](CCc1ccc(O)cc1)C(O)=O    		 (2~{S})-2-azanyl-4-(4-hydroxyphenyl)butanoic acid
    8737 73P
    ZINC000112988539    		 0 C7 H14 N2 O4 InChI=1S/C7H14N2O4/c8-4-2
    -1-3-5(6(10)11)9-7(12)13/
    h5,9H,1-4,8H2,(H,10,11)(H
    ,12,13)/t5-/m0/s1;
    FRLGFEJDRMTGHL-YFKPBYRVSA-N    		 NCCCC[C@H](NC(O)=O)C(O)=O; C(CCN)C[C@@H]
    (C(=O)O)NC(=O)O; C(CCN)CC(C(=O)O)NC(=O)O
    ; NCCCC[CH](NC(O)=O)C(O)=O    		 (2~{S})-6-azanyl-2-(carboxyamino)hexanoic acid
    8738 73Q
    CHEMBL207228
    DB07218
    ZINC000014959802    		 2 C12 H10 Cl N3 O2 InChI=1S/C12H10ClN3O2/c1-
    6-10-11(17)8-5-7(13)3-4-9
    (8)16(18)12(10)15(2)14-6/
    h3-5,18H,1-2H3;
    AYKGPCNWPACUQV-UHFFFAOYSA-N    		 Cc1c2c(n(n1)C)N(c3ccc(cc3C2=O)Cl)O; Cn1n
    c(C)c2C(=O)c3cc(Cl)ccc3N(O)c12; Clc3cc2C
    (=O)c1c(nn(c1N(O)c2cc3)C)C    		 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE
    8739 73R
    CHEMBL3577945
    ZINC000165497998    		 1 C26 H36 F3 N5 O InChI=1S/C26H36F3N5O/c1-5
    -6-17-13-19(33(4)16(2)3)8
    -10-23(17)34-12-11-22(25(
    34)35)32-24-20-14-18(26(2
    7,28)29)7-9-21(20)30-15-3
    1-24/h7,9,14-17,19,22-23H
    ,5-6,8,10-13H2,1-4H3,(H,3
    0,31,32)/t17-,19-,22+,23+
    /m1/s1;
    NUJWKQSEJDYCDB-GNRVTEMESA-N    		 CCC[C@@H]1C[C@@H](CC[C@@H]1N2CC[C@H](Nc3
    ncnc4ccc(cc34)C(F)(F)F)C2=O)N(C)C(C)C; C
    CCC1CC(CCC1N2CCC(C2=O)Nc3c4cc(ccc4ncn3)C
    (F)(F)F)N(C)C(C)C; CCC[CH]1C[CH](CC[CH]1
    N2CC[CH](Nc3ncnc4ccc(cc34)C(F)(F)F)C2=O)
    N(C)C(C)C; CCC[C@@H]1C[C@@H](CC[C@@H]1N2
    CC[C@@H](C2=O)Nc3c4cc(ccc4ncn3)C(F)(F)F)
    N(C)C(C)C; c43c(c(NC1C(=O)N(CC1)C2CCC(CC
    2CCC)N(C(C)C)C)ncn3)cc(cc4)C(F)(F)F    		 (3S)-1-{(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl}-3-{[6-(trifluoromethyl)quinazolin-4-yl]amino}pyrrolidin-2-one
    8740 73S 1 C24 H16 Cl N7 O InChI=1S/C24H16ClN7O/c25-
    16-10-28-24(26)32-21(16)2
    3(33)31-20-13-5-2-1-4-12(
    13)19-14(20)6-3-7-15(19)2
    2-29-17-8-9-27-11-18(17)3
    0-22/h1-11,20H,(H,29,30)(
    H,31,33)(H2,26,28,32)/t20
    -/m1/s1;
    RCHSWIOHLXMCES-HXUWFJFHSA-N    		 Nc1ncc(Cl)c(n1)C(=O)N[CH]2c3ccccc3c4c2cc
    cc4c5[nH]c6ccncc6n5; Nc1ncc(Cl)c(n1)C(=O
    )N[C@@H]2c3ccccc3c4c2cccc4c5[nH]c6ccncc6
    n5; c1ccc2c(c1)-c3c(cccc3C2NC(=O)c4c(cnc
    (n4)N)Cl)c5[nH]c6ccncc6n5; c1ccc2c(c1)-c
    3c(cccc3[C@@H]2NC(=O)c4c(cnc(n4)N)Cl)c5[
    nH]c6ccncc6n5    		 2-azanyl-5-chloranyl-~{N}-[(9~{R})-4-(1~{H}-imidazo[4,5-c]pyridin-2-yl)-9~{H}-fluoren-9-yl]pyrimidine-4-carboxamide
    8741 73T
    CHEMBL3900554
    DB15291
    ZINC000222995022    		 1 C32 H30 F2 N4 O4 InChI=1S/C32H30F2N4O4/c1-
    15-17(7-6-10-24(15)38-30(
    40)19-8-5-9-21(33)28(19)3
    7(4)31(38)41)25-22(34)14-
    20(29(35)39)27-26(25)18-1
    2-11-16(32(2,3)42)13-23(1
    8)36-27/h5-10,14,16,36,42
    H,11-13H2,1-4H3,(H2,35,39
    )/t16-/m0/s1;
    ZRYMMWAJAFUANM-INIZCTEOSA-N    		 CN1C(=O)N(C(=O)c2cccc(F)c12)c3cccc(c3C)c
    4c(F)cc(C(N)=O)c5[nH]c6C[CH](CCc6c45)C(C
    )(C)O; Cc1c(cccc1N2C(=O)c3cccc(c3N(C2=O)
    C)F)c4c(cc(c5c4c6c([nH]5)CC(CC6)C(C)(C)O
    )C(=O)N)F; Cc1c(cccc1N2C(=O)c3cccc(c3N(C
    2=O)C)F)c4c(cc(c5c4c6c([nH]5)C[C@H](CC6)
    C(C)(C)O)C(=O)N)F; C6c5c4c(c(C(N)=O)cc(c
    4c1cccc(c1C)N3C(=O)N(C)c2c(cccc2F)C3=O)F
    )nc5CC(C6)C(C)(O)C; CN1C(=O)N(C(=O)c2ccc
    c(F)c12)c3cccc(c3C)c4c(F)cc(C(N)=O)c5[nH
    ]c6C[C@H](CCc6c45)C(C)(C)O    		 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide;
    (2S)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide
    8742 73U 1 C16 H17 N3 O3 S InChI=1S/C16H17N3O3S/c1-1
    1-3-4-13(12-5-7-14(17-2)8
    -6-12)9-15(11)19-10-16(20
    )18-23(19,21)22/h3-9,17H,
    10H2,1-2H3,(H,18,20);
    UALKFLWWOUIKBS-UHFFFAOYSA-N    		 c1cc(ccc1NC)c3ccc(c(N2S(NC(=O)C2)(=O)=O)
    c3)C; CNc1ccc(cc1)c2ccc(C)c(c2)N3CC(=O)N
    [S]3(=O)=O; Cc1ccc(cc1N2CC(=O)NS2(=O)=O)
    c3ccc(cc3)NC    		 5-[4-methyl-4'-(methylamino)[1,1'-biphenyl]-3-yl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione
    8743 73V
    DB07219
    ZINC000014961495    		 1 C25 H35 N3 O6 InChI=1S/C25H35N3O6/c1-4-
    13-26-22(29)20-21(34-20)2
    3(30)27-19(16(3)5-2)24(31
    )28-14-9-12-18(28)25(32)3
    3-15-17-10-7-6-8-11-17/h6
    -8,10-11,16,18-21H,4-5,9,
    12-15H2,1-3H3,(H,26,29)(H
    ,27,30)/t16-,18-,19-,20-,
    21-/m0/s1;
    OMQNYWZURFTFHE-MQBSTWLZSA-N    		 O=C(NC(C(=O)N2C(C(=O)OCc1ccccc1)CCC2)C(C
    )CC)C3OC3C(=O)NCCC; CCCNC(=O)[CH]1O[CH]1
    C(=O)N[CH]([CH](C)CC)C(=O)N2CCC[CH]2C(=O
    )OCc3ccccc3; CCCNC(=O)[C@H]1O[C@@H]1C(=O
    )N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=
    O)OCc3ccccc3; CCCNC(=O)[C@@H]1[C@H](O1)C
    (=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2
    C(=O)OCc3ccccc3; CCCNC(=O)C1C(O1)C(=O)NC
    (C(C)CC)C(=O)N2CCCC2C(=O)OCc3ccccc3    		 BENZYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE;
    CA073;
    N-(L-3-TRANS-PROPYLCARBAMOYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE BENZYL ESTER
    8744 73W 0 C9 H14 N3 O6 P S2 InChI=1S/C9H14N3O6PS2/c10
    -5-1-2-12(9(15)11-5)8-7(1
    4)6(13)4(18-8)3-17-19(16,
    20)21/h1-2,4,6-8,13-14H,3
    H2,(H2,10,11,15)(H2,16,20
    ,21)/t4-,6-,7-,8-/m1/s1;
    GHDZYAHUSKICEF-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=S)(O)S)
    O)O; O=C1N=C(N)C=CN1C2C(C(C(O2)COP(=S)(O
    )S)O)O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C
    @@H]([C@H](O2)COP(=S)(O)S)O)O; NC1=NC(=O
    )N(C=C1)[C@@H]2O[C@H](CO[P](O)(S)=S)[C@@
    H](O)[C@H]2O; NC1=NC(=O)N(C=C1)[CH]2O[CH
    ](CO[P](O)(S)=S)[CH](O)[CH]2O    		 5'-O-[(dithiophosphono)]cytidine
    8745 73X
    CHEMBL3953069
    ZINC000584905263    		 2 C14 H16 Cl2 N6 InChI=1S/C14H16Cl2N6/c15-
    10-2-1-9(7-11(10)16)21-3-
    5-22(6-4-21)12-8-19-14(18
    )20-13(12)17/h1-2,7-8H,3-
    6H2,(H4,17,18,19,20);
    YYBKNWXCJMWHIP-UHFFFAOYSA-N    		 c1cc(c(cc1N2CCN(CC2)c3cnc(nc3N)N)Cl)Cl;
    Nc1ncc(N2CCN(CC2)c3ccc(Cl)c(Cl)c3)c(N)n1
    ; c1(ncc(c(n1)N)N3CCN(c2cc(c(Cl)cc2)Cl)C
    C3)N    		 5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine
    8746 73Y 1 C29 H18 Br N5 O InChI=1S/C29H18BrN5O/c30-
    22-14-32-28-27(33-15-34-2
    8)25(22)29(36)35-26-20-8-
    3-2-7-19(20)24-18(9-5-10-
    21(24)26)17-12-16-6-1-4-1
    1-23(16)31-13-17/h1-15,26
    H,(H,35,36)(H,32,33,34)/t
    26-/m1/s1;
    RAMVCRWNNFBAKK-AREMUKBSSA-N    		 c1ccc2c(c1)cc(cn2)c3cccc4c3-c5ccccc5C4NC
    (=O)c6c(cnc7c6nc[nH]7)Br; Brc1cnc2[nH]cn
    c2c1C(=O)N[CH]3c4ccccc4c5c3cccc5c6cnc7cc
    ccc7c6; Brc1cnc2[nH]cnc2c1C(=O)N[C@@H]3c
    4ccccc4c5c3cccc5c6cnc7ccccc7c6; c1ccc2c(
    c1)cc(cn2)c3cccc4c3-c5ccccc5[C@H]4NC(=O)
    c6c(cnc7c6nc[nH]7)Br    		 6-bromanyl-~{N}-[(9~{R})-4-quinolin-3-yl-9~{H}-fluoren-9-yl]-3~{H}-imidazo[4,5-b]pyridine-7-carboxamide
    8747 73Z
    CHEMBL3931361    		 1 C24 H29 N3 O3 InChI=1S/C24H29N3O3/c1-14
    -13-27(20-11-24(2,3)12-21
    (29)22(14)20)16-6-9-18(23
    (25)30)19(10-16)26-15-4-7
    -17(28)8-5-15/h6,9-10,13,
    15,26H,4-5,7-8,11-12H2,1-
    3H3,(H2,25,30);
    NLVGCYUZIQJCDS-UHFFFAOYSA-N    		 Cc1cn(c2c1C(=O)CC(C2)(C)C)c3ccc(c(c3)NC4
    CCC(=O)CC4)C(=O)N; Cc1cn(c2CC(C)(C)CC(=O
    )c12)c3ccc(C(N)=O)c(NC4CCC(=O)CC4)c3    		 2-[(4-oxidanylidenecyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)benzamide
    8748 740
    CHEMBL258040
    DB07220
    ZINC000020149031    		 1 C23 H27 N5 O3 S InChI=1S/C23H27N5O3S/c29-
    22(15-17-5-7-18(8-6-17)27
    -11-2-1-3-12-27)24-23-20-
    16-19(9-10-21(20)25-26-23
    )28-13-4-14-32(28,30)31/h
    5-10,16H,1-4,11-15H2,(H2,
    24,25,26,29);
    ZXYIRNXOAJYLCU-UHFFFAOYSA-N    		 c1cc(ccc1CC(=O)Nc2c3cc(ccc3[nH]n2)N4CCCS
    4(=O)=O)N5CCCCC5; O=C(Cc1ccc(cc1)N2CCCCC
    2)Nc3n[nH]c4ccc(cc34)N5CCC[S]5(=O)=O; O=
    S5(=O)N(c1ccc2c(c1)c(nn2)NC(=O)Cc4ccc(N3
    CCCCC3)cc4)CCC5    		 N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-1H-INDAZOL-3-YL]-2-(4-PIPERIDIN-1-YLPHENYL)ACETAMIDE
    8749 741
    CHEMBL460164
    ZINC000039715813    		 16 C27 H29 Cl N6 O3 S InChI=1S/C27H29ClN6O3S/c1
    -33(10-11-35)8-4-12-37-24
    -15-22-20(14-23(24)36-3)2
    6(18(16-29)17-31-22)32-19
    -5-6-25(21(28)13-19)38-27
    -30-7-9-34(27)2/h5-7,9,13
    -15,17,35H,4,8,10-12H2,1-
    3H3,(H,31,32);
    QEMHSTOIAUCOQF-UHFFFAOYSA-N    		 Cn1ccnc1Sc2ccc(cc2Cl)Nc3c4cc(c(cc4ncc3C#
    N)OCCC[N@@](C)CCO)OC; N#Cc2cnc1c(cc(OC)c
    (OCCCN(CCO)C)c1)c2Nc4cc(Cl)c(Sc3nccn3C)c
    c4; Cn1ccnc1Sc2ccc(cc2Cl)Nc3c4cc(c(cc4nc
    c3C#N)OCCCN(C)CCO)OC; COc1cc2c(Nc3ccc(Sc
    4nccn4C)c(Cl)c3)c(cnc2cc1OCCCN(C)CCO)C#N    		 4-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanyl-phenyl]amino]-7-[3-(2-hydroxyethyl-methyl-amino)propoxy]-6-methoxy-quinoline-3-carbonitrile
    8750 742
    DB07221
    ZINC000016052649    		 2 C16 H38 O6 P3 InChI=1S/C16H37O6P3/c1-4-
    5-6-7-8-9-10-11-12-13-14-
    23(2,3)15-16(24(17,18)19)
    25(20,21)22/h16H,4-15H2,1
    -3H3,(H3-,17,18,19,20,21,
    22)/p+1;
    QCMHKGWUOSRYCF-UHFFFAOYSA-O    		 O=P(O)(O)C(C[P+](CCCCCCCCCCCC)(C)C)P(=O)
    (O)O; CCCCCCCCCCCC[P+](C)(C)CC(P(=O)(O)O
    )P(=O)(O)O; CCCCCCCCCCCC[P+](C)(C)CC([P]
    (O)(O)=O)[P](O)(O)=O    		 (2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM
    8751 743
    ZINC000103529428    		 2 C26 H27 F N2 O3 InChI=1S/C26H27FN2O3/c1-4
    -5-22(24-23(30)14-26(2,3)
    21(15-28)25(24)31)29-32-1
    6-17-6-8-18(9-7-17)19-10-
    12-20(27)13-11-19/h6-13,2
    1,24H,4-5,14,16H2,1-3H3/b
    29-22-/t21-,24-/m1/s1;
    QRVDHQOKZPXAJH-FQRCLESUSA-N    		 CCCC(=NOCc1ccc(cc1)c2ccc(cc2)F)C3C(=O)CC
    (C(C3=O)C#N)(C)C; CCC/C(=N/OCc1ccc(cc1)c
    2ccc(cc2)F)/[C@@H]3C(=O)CC([C@@H](C3=O)C
    #N)(C)C; CCCC(=NOCc1ccc(cc1)c2ccc(F)cc2)
    [CH]3C(=O)CC(C)(C)[CH](C#N)C3=O; Fc1ccc(
    cc1)c2ccc(cc2)CO\N=C(/C3C(=O)CC(C)(C)C(C
    #N)C3=O)CCC; CCCC(=N/OCc1ccc(cc1)c2ccc(F
    )cc2)/[C@@H]3C(=O)CC(C)(C)[C@H](C#N)C3=O    		 (1R,5R)-5-{(1Z)-N-[(4'-fluorobiphenyl-4-yl)methoxy]butanimidoyl}-2,2-dimethyl-4,6-dioxocyclohexanecarbonitrile
    8752 744
    DB07222
    ZINC000051492080    		 1 C18 H23 Cl N2 O2 InChI=1S/C18H23ClN2O2/c1-
    12-7-8-14(19)10-16(12)20-
    18(23)13-9-17(22)21(11-13
    )15-5-3-2-4-6-15/h7-8,10,
    13,15H,2-6,9,11H2,1H3,(H,
    20,23)/t13-/m0/s1;
    RJWMDETWDDESBP-ZDUSSCGKSA-N    		 Cc1ccc(cc1NC(=O)[C@H]2CC(=O)N(C2)C3CCCCC
    3)Cl; Clc1cc(c(cc1)C)NC(=O)C3CC(=O)N(C2C
    CCCC2)C3; Cc1ccc(cc1NC(=O)C2CC(=O)N(C2)C
    3CCCCC3)Cl; Cc1ccc(Cl)cc1NC(=O)[C@@H]2CN
    (C3CCCCC3)C(=O)C2; Cc1ccc(Cl)cc1NC(=O)[C
    H]2CN(C3CCCCC3)C(=O)C2    		 (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE
    8753 745
    DB03476
    ZINC000006581941    		 1 C20 H18 N2 InChI=1S/C20H18N2/c21-20(
    22)17-9-7-14-10-16(8-6-15
    (14)11-17)19-12-18(19)13-
    4-2-1-3-5-13/h1-11,18-19H
    ,12H2,(H3,21,22)/t18-,19-
    /m0/s1;
    NQRIWXVAIWPBEM-OALUTQOASA-N    		 [H]/N=C(/c1ccc2cc(ccc2c1)[C@@H]3C[C@H]3c
    4ccccc4)\N; [H]N=C(c1ccc2cc(ccc2c1)C3CC3
    c4ccccc4)N; NC(=N)c1ccc2cc(ccc2c1)[CH]3C
    [CH]3c4ccccc4; [N@H]=C(N)c2ccc1cc(ccc1c2
    )C4CC4c3ccccc3; NC(=N)c1ccc2cc(ccc2c1)[C
    @@H]3C[C@H]3c4ccccc4    		 TRANS-6-(2-PHENYLCYCLOPROPYL)-NAPHTHALENE-2-CARBOXAMIDINE
    8754 746
    CHEMBL1230541
    ZINC000058631343    		 6 C34 H37 N5 O4 InChI=1S/C34H37N5O4/c1-22
    -27(7-6-8-28(22)37-31(40)
    23-9-13-25(14-10-23)34(2,
    3)4)29-21-38(5)33(42)30(3
    6-29)35-26-15-11-24(12-16
    -26)32(41)39-17-19-43-20-
    18-39/h6-16,21H,17-20H2,1
    -5H3,(H,35,36)(H,37,40);
    JIFCFQDXHMUPGP-UHFFFAOYSA-N    		 CN1C=C(N=C(Nc2ccc(cc2)C(=O)N3CCOCC3)C1=O
    )c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4C; Cc
    1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)C3=CN(C
    (=O)C(=N3)Nc4ccc(cc4)C(=O)N5CCOCC5)C; O=
    C(c4ccc(NC3=NC(c2cccc(NC(=O)c1ccc(cc1)C(
    C)(C)C)c2C)=CN(C3=O)C)cc4)N5CCOCC5    		 4-tert-butyl-N-[2-methyl-3-(4-methyl-6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-5-oxo-4,5-dihydropyrazin-2-yl)phenyl]benzamide;
    CGI1746
    8755 747 0 C12 H9 F2 N3 O3 InChI=1S/C12H9F2N3O3/c1-1
    7-10(5-15-20)16-9(12(17)1
    9)4-6-2-7(13)11(18)8(14)3
    -6/h2-5,18,20H,1H3/b9-4-,
    15-5+;
    MZFHSQVSFUWKDU-TUUOAFJKSA-N    		 CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C=
    N/O; CN1C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C
    =NO; CN1C(=O)C(=Cc2cc(F)c(O)c(F)c2)N=C1C
    =NO; CN1C(=O)\C(=C\c2cc(F)c(O)c(F)c2)N=C
    1\C=N\O; Fc2cc([C@H]=C1C(=O)N(C(=N1)\C=N
    \O)C)cc(c2O)F    		 (5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-2-[(E)-(hydroxyimino)methyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one
    8756 748
    CHEMBL4247298    		 1 C34 H34 N8 O2 InChI=1S/C34H34N8O2/c1-24
    -8-13-29(20-31(24)40-34-3
    7-17-14-30(39-34)27-6-4-1
    5-35-21-27)38-32(43)26-11
    -9-25(10-12-26)23-42(19-1
    8-41(2)3)33(44)28-7-5-16-
    36-22-28/h4-17,20-22H,18-
    19,23H2,1-3H3,(H,38,43)(H
    ,37,39,40);
    NWVOHJOHQOHBMB-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cc
    c(cc4)CN(CCN(C)C)C(=O)c5cccnc5; CN(C)CCN
    (Cc1ccc(cc1)C(=O)Nc2ccc(C)c(Nc3nccc(n3)c
    4cccnc4)c2)C(=O)c5cccnc5    		 N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide
    8757 749
    CHEMBL258994
    ZINC000029123084    		 2 C21 H38 O6 P2 InChI=1S/C21H38O6P2/c1-17
    (2)9-7-11-19(5)13-15-21(2
    8(22,23)24,29(25,26)27)16
    -14-20(6)12-8-10-18(3)4/h
    9-10,13-14H,7-8,11-12,15-
    16H2,1-6H3,(H2,22,23,24)(
    H2,25,26,27)/b19-13+,20-1
    4+;
    SQERRIVHBWCION-IWGRKNQJSA-N    		 CC(C)=CCCC(/C)=C/CC(C\C=C(/C)CCC=C(C)C)(
    [P](O)(O)=O)[P](O)(O)=O; CC(=CCCC(=CCC(C
    C=C(C)CCC=C(C)C)(P(=O)(O)O)P(=O)(O)O)C)C
    ; CC(=CCC/C(=C/CC(P(=O)(O)O)(P(=O)(O)O)C
    /C=C(/CCC=C(C)C)\C)/C)C; CC(C)=CCCC(C)=C
    CC(CC=C(C)CCC=C(C)C)([P](O)(O)=O)[P](O)(
    O)=O; O=P(O)(O)C(C/C=C(\C)CC\C=C(/C)C)(P
    (=O)(O)O)C\C=C(/C)CC\C=C(/C)C    		 [(6E,11E)-2,6,12,16-tetramethylheptadeca-2,6,11,15-tetraene-9,9-diyl]bis(phosphonic acid)
    8758 74A
    CHEMBL1097318
    ZINC000084466404    		 2 C35 H42 F2 N4 O4 InChI=1S/C35H42F2N4O4/c1-
    4-12-40(13-5-2)35(45)27-1
    6-23(3)15-26(20-27)33(43)
    39-30(19-24-17-28(36)21-2
    9(37)18-24)32(42)31-22-41
    (14-11-38-31)34(44)25-9-7
    -6-8-10-25/h6-10,15-18,20
    -21,30-32,38,42H,4-5,11-1
    4,19,22H2,1-3H3,(H,39,43)
    /t30-,31+,32-/m0/s1;
    ZJLWDMHHAMNWRK-QAXCHELISA-N    		 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(c
    c(c2)F)F)C(C3CN(CCN3)C(=O)c4ccccc4)O)C;
    CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](
    Cc2cc(F)cc(F)c2)[C@H](O)[C@H]3CN(CCN3)C(
    =O)c4ccccc4; CCCN(CCC)C(=O)c1cc(cc(c1)C(
    =O)N[C@@H](Cc2cc(cc(c2)F)F)[C@@H]([C@H]3
    CN(CCN3)C(=O)c4ccccc4)O)C; CCCN(CCC)C(=O
    )c1cc(C)cc(c1)C(=O)N[CH](Cc2cc(F)cc(F)c2
    )[CH](O)[CH]3CN(CCN3)C(=O)c4ccccc4    		 N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylcarbonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
    8759 74B
    CHEMBL3673194
    ZINC000147752806    		 1 C17 H19 F6 N3 O S InChI=1S/C17H19F6N3OS/c18
    -4-11-2-10-6-28-15(24)26-
    16(10,8-27-11)12-1-9(13(1
    9)3-14(12)20)5-25-7-17(21
    ,22)23/h1,3,10-11,25H,2,4
    -8H2,(H2,24,26)/t10-,11+,
    16-/m0/s1;
    KXRWMDHPUURSND-USBNGQNGSA-N    		 NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c3cc(C
    NCC(F)(F)F)c(F)cc3F; c1c(c(cc(c1C23COC(C
    C2CSC(=N3)N)CF)F)F)CNCC(F)(F)F; c1c(c(cc
    (c1[C@]23CO[C@H](C[C@H]2CSC(=N3)N)CF)F)F
    )CNCC(F)(F)F; NC1=N[C]2(CO[CH](CF)C[CH]2
    CS1)c3cc(CNCC(F)(F)F)c(F)cc3F; O2C(CC3C(
    c1c(cc(c(c1)CNCC(F)(F)F)F)F)(C2)N=C(SC3)
    N)CF    		 (4aR,6R,8aS)-8a-(2,4-difluoro-5-{[(2,2,2-trifluoroethyl)amino]methyl}phenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
    8760 74C
    CHEMBL17564
    DB15994    		 5 C H3 InChI=1S/CH4/h1H4;
    VNWKTOKETHGBQD-UHFFFAOYSA-N    		 [CH3] methyl radical
    8761 74D
    ZINC000584905089    		 4 C28 H36 F2 N4 O3 InChI=1S/C28H36F2N4O3/c1-
    17-14-24(37-5)22(26(35)32
    -17)15-31-27(36)25-19(3)3
    4(23-9-7-6-8-21(23)25)18(
    2)20-10-12-33(13-11-20)16
    -28(4,29)30/h6-9,14,18,20
    ,22H,10-13,15-16H2,1-5H3,
    (H,31,36)/t18-,22+/m1/s1;
    MNZANYNOXFULDI-GCJKJVERSA-N    		 Cc1c(c2ccccc2n1C(C)C3CCN(CC3)CC(C)(F)F)C
    (=O)NCC4C(=CC(=NC4=O)C)OC; COC1=CC(=NC(=
    O)[CH]1CNC(=O)c2c(C)n([CH](C)C3CCN(CC3)C
    C(C)(F)F)c4ccccc24)C; COC1=CC(=NC(=O)[C@
    H]1CNC(=O)c2c(C)n([C@H](C)C3CCN(CC3)CC(C
    )(F)F)c4ccccc24)C; Cc1c(c2ccccc2n1[C@H](
    C)C3CCN(CC3)CC(C)(F)F)C(=O)NCC4C(=CC(=NC
    4=O)C)OC    		 1-[(1~{R})-1-[1-[2,2-bis(fluoranyl)propyl]piperidin-4-yl]ethyl]-~{N}-[(4-methoxy-6-methyl-2-oxidanylidene-3~{H}-pyridin-3-yl)methyl]-2-methyl-indole-3-carboxamide
    8762 74E
    CHEMBL563608    		 1 C24 H31 N3 O3 InChI=1S/C24H31N3O3/c1-14
    -13-27(20-11-24(2,3)12-21
    (29)22(14)20)16-6-9-18(23
    (25)30)19(10-16)26-15-4-7
    -17(28)8-5-15/h6,9-10,13,
    15,17,26,28H,4-5,7-8,11-1
    2H2,1-3H3,(H2,25,30)/t15-
    ,17-;
    SIEDNUHWSIZMAF-JCNLHEQBSA-N    		 Cc1cn(c2c1C(=O)CC(C2)(C)C)c3ccc(c(c3)NC4
    CCC(CC4)O)C(=O)N; Cc1cn(c2ccc(C(N)=O)c(N
    [C@H]3CC[C@H](O)CC3)c2)c4CC(C)(C)CC(=O)c
    14; Cc1cn(c2ccc(C(N)=O)c(N[CH]3CC[CH](O)
    CC3)c2)c4CC(C)(C)CC(=O)c14    		 2-[(4-oxidanylcyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)benzamide
    8763 74F
    CHEMBL4090281    		 2 C19 H22 N10 O InChI=1S/C19H22N10O/c1-12
    (28-7-9-30-10-8-28)18-23-
    17(25-27(18)2)14-11-21-16
    (20)19(22-14)29-15-6-4-3-
    5-13(15)24-26-29/h3-6,11-
    12H,7-10H2,1-2H3,(H2,20,2
    1)/t12-/m0/s1;
    FXHVFSHZRDKMCE-LBPRGKRZSA-N    		 C[CH](N1CCOCC1)c2nc(nn2C)c3cnc(N)c(n3)n4
    nnc5ccccc45; C[C@H](N1CCOCC1)c2nc(nn2C)c
    3cnc(N)c(n3)n4nnc5ccccc45; CC(c1nc(nn1C)
    c2cnc(c(n2)n3c4ccccc4nn3)N)N5CCOCC5; C[C
    @@H](c1nc(nn1C)c2cnc(c(n2)n3c4ccccc4nn3)
    N)N5CCOCC5    		 3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine
    8764 74G 0 C38 H51 N6 O6 S2 InChI=1S/C38H50N6O6S2/c1-
    43-17-14-27(28-8-2-3-9-30
    (28)43)24-36-44(31-10-4-5
    -11-32(31)52-36)25-35(46)
    40-16-19-49-21-23-50-22-2
    0-48-18-15-39-34(45)13-7-
    6-12-33-37-29(26-51-33)41
    -38(47)42-37/h2-5,8-11,14
    ,17,29,33,36-37H,6-7,12-1
    3,15-16,18-26H2,1H3,(H3-,
    39,40,41,42,45,46,47)/p+1
    /t29-,33-,36-,37-/m0/s1;
    BXBHTLUUPXOIJA-SDUHKGLLSA-O    		 C[n+]1ccc(c2c1cccc2)C[C@H]3N(c4ccccc4S3)
    CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]5[C@@H]
    6[C@H](CS5)NC(=O)N6; C[n+]1ccc(C[C@@H]2S
    c3ccccc3N2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C
    @@H]4SC[C@@H]5NC(=O)N[C@H]45)c6ccccc16;
    C12NC(NC1C(SC2)CCCCC(NCCOCCOCCOCCNC(=O)C
    N3C(Sc4c3cccc4)Cc5cc[n+](C)c6c5cccc6)=O)
    =O; C[n+]1ccc(c2c1cccc2)CC3N(c4ccccc4S3)
    CC(=O)NCCOCCOCCOCCNC(=O)CCCCC5C6C(CS5)NC
    (=O)N6; C[n+]1ccc(C[CH]2Sc3ccccc3N2CC(=O
    )NCCOCCOCCOCCNC(=O)CCCC[CH]4SC[CH]5NC(=O
    )N[CH]45)c6ccccc16    		 4-{[(2S)-3-{2,16-dioxo-20-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2,3-dihydro-1,3-benzothiazol-2-yl]methyl}-1-methylquinolin-1-ium
    8765 74H
    CHEMBL4063902    		 1 C20 H19 N9 O InChI=1S/C20H19N9O/c1-28-
    19(20(8-9-20)12-5-3-2-4-6
    -12)25-17(27-28)14-11-23-
    15(21)18(24-14)29-10-7-13
    (26-29)16(22)30/h2-7,10-1
    1H,8-9H2,1H3,(H2,21,23)(H
    2,22,30);
    PPNTYGOEVAXAOA-UHFFFAOYSA-N    		 Cn1c(nc(n1)c2cnc(c(n2)n3ccc(n3)C(=O)N)N)
    C4(CC4)c5ccccc5; Cn1nc(nc1C2(CC2)c3ccccc
    3)c4cnc(N)c(n4)n5ccc(n5)C(N)=O    		 1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-3-carboxamide
    8766 74I
    ZINC000113384686    		 1 C3 H4 O4 InChI=1S/C3H4O4/c4-1-2(5)
    3(6)7/h1,4-5H,(H,6,7)/b2-
    1-;
    XHDBNNIXWWTOFN-UPHRSURJSA-N    		 C(=C(/C(=O)O)\O)\O; C(=C(C(=O)O)O)O; O/C
    =C(O)/C(O)=O; OC=C(O)C(O)=O    		 (Z)-2,3-bis(oxidanyl)prop-2-enoic acid;
    2,3-dihydroxyacrylic acid;
    2,3-dihydroxyprop-2-enoic acid;
    67573738
    8767 74J
    CHEMBL4099419    		 1 C20 H19 N9 O InChI=1S/C20H19N9O/c1-28-
    19(20(7-8-20)13-5-3-2-4-6
    -13)26-17(27-28)14-10-23-
    15(21)18(25-14)29-11-12(9
    -24-29)16(22)30/h2-6,9-11
    H,7-8H2,1H3,(H2,21,23)(H2
    ,22,30);
    IYQNBZMEHITBAA-UHFFFAOYSA-N    		 Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)n5
    cc(cn5)C(N)=O; Cn1c(nc(n1)c2cnc(c(n2)n3c
    c(cn3)C(=O)N)N)C4(CC4)c5ccccc5    		 1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-4-carboxamide
    8768 74K
    CHEMBL4061055    		 1 C20 H19 N9 O InChI=1S/C20H19N9O/c1-28-
    18(20(7-8-20)13-5-3-2-4-6
    -13)26-17(27-28)14-10-23-
    16(21)15(25-14)12-9-24-29
    (11-12)19(22)30/h2-6,9-11
    H,7-8H2,1H3,(H2,21,23)(H2
    ,22,30);
    FIICMSQLNYXQBM-UHFFFAOYSA-N    		 Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5
    cnn(c5)C(N)=O; Cn1c(nc(n1)c2cnc(c(n2)c3c
    nn(c3)C(=O)N)N)C4(CC4)c5ccccc5    		 4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-1-carboxamide
    8769 74L
    CHEMBL4072500    		 1 C21 H23 N9 O2 S InChI=1S/C21H23N9O2S/c1-2
    8(2)33(31,32)30-13-14(11-
    24-30)17-18(22)23-12-16(2
    5-17)19-26-20(29(3)27-19)
    21(9-10-21)15-7-5-4-6-8-1
    5/h4-8,11-13H,9-10H2,1-3H
    3,(H2,22,23);
    GMLLOWVABPADNX-UHFFFAOYSA-N    		 CN(C)[S](=O)(=O)n1cc(cn1)c2nc(cnc2N)c3nn
    (C)c(n3)C4(CC4)c5ccccc5; Cn1c(nc(n1)c2cn
    c(c(n2)c3cnn(c3)S(=O)(=O)N(C)C)N)C4(CC4)
    c5ccccc5    		 4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-~{N},~{N}-dimethyl-pyrazole-1-sulfonamide
    8770 74M
    CHEMBL262103
    DB07223
    ZINC000004899858    		 1 C19 H31 N3 O6 InChI=1S/C19H31N3O6/c1-5-
    9-20-16(23)14-15(28-14)17
    (24)21-13(11(3)6-2)18(25)
    22-10-7-8-12(22)19(26)27-
    4/h11-15H,5-10H2,1-4H3,(H
    ,20,23)(H,21,24)/t11-,12-
    ,13-,14-,15-/m0/s1;
    XGWSRLSPWIEMLQ-YTFOTSKYSA-N    		 CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@
    H](C)CC)C(=O)N2CCC[C@H]2C(=O)OC; O=C(NCC
    C)C2OC2C(=O)NC(C(=O)N1C(C(=O)OC)CCC1)C(C
    )CC; CCCNC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@
    H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)OC;
    CCCNC(=O)C1C(O1)C(=O)NC(C(C)CC)C(=O)N2CC
    CC2C(=O)OC; CCCNC(=O)[CH]1O[CH]1C(=O)N[C
    H]([CH](C)CC)C(=O)N2CCC[CH]2C(=O)OC    		 METHYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE;
    CA074ME;
    N-(L-3-TRANS-PROPYLCARBAMOYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE METHYL ESTER
    8771 74N
    CHEMBL4091680    		 1 C23 H21 N7 O InChI=1S/C23H21N7O/c1-30-
    22(23(11-12-23)16-5-3-2-4
    -6-16)28-21(29-30)17-13-2
    6-19(24)18(27-17)14-7-9-1
    5(10-8-14)20(25)31/h2-10,
    13H,11-12H2,1H3,(H2,24,26
    )(H2,25,31);
    OASVVQQPBXNNOH-UHFFFAOYSA-N    		 Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5
    ccc(cc5)C(N)=O; Cn1c(nc(n1)c2cnc(c(n2)c3
    ccc(cc3)C(=O)N)N)C4(CC4)c5ccccc5    		 4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]benzamide
    8772 74O
    CHEMBL4091640    		 1 C19 H18 N8 InChI=1S/C19H18N8/c1-27-1
    8(19(7-8-19)13-5-3-2-4-6-
    13)25-17(26-27)14-11-21-1
    6(20)15(24-14)12-9-22-23-
    10-12/h2-6,9-11H,7-8H2,1H
    3,(H2,20,21)(H,22,23);
    RJOTUMAUCUPABW-UHFFFAOYSA-N    		 Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5
    c[nH]nc5; Cn1c(nc(n1)c2cnc(c(n2)c3c[nH]n
    c3)N)C4(CC4)c5ccccc5    		 5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]-3-(1~{H}-pyrazol-4-yl)pyrazin-2-amine
    8773 74P
    ZINC000584905104    		 0 C11 H18 N2 O5 InChI=1S/C11H18N2O5/c1-7(
    14)6-9(11(17)18)13-5-3-2-
    4-8(12)10(15)16/h8H,2-6,1
    2H2,1H3,(H,15,16)(H,17,18
    )/b13-9+/t8-/m0/s1;
    ODHRWAKMKXIGDP-AXPYHWFSSA-N    		 CC(=O)C/C(=N\CCCC[C@@H](C(=O)O)N)/C(=O)O
    ; C(C/C(=N\CCCCC(N)C(O)=O)C(=O)O)(C)=O;
    CC(=O)CC(=NCCCC[CH](N)C(O)=O)C(O)=O; CC(
    =O)CC(=NCCCCC(C(=O)O)N)C(=O)O; CC(=O)CC(
    =NCCCC[C@H](N)C(O)=O)C(O)=O    		 (E)-N~6~-(1-carboxy-3-oxobutylidene)-L-lysine
    8774 74Q
    CHEMBL4061634    		 1 C22 H19 N9 InChI=1S/C22H19N9/c1-30-2
    1(22(11-12-22)14-7-3-2-4-
    8-14)26-19(28-30)16-13-24
    -18(23)20(25-16)31-17-10-
    6-5-9-15(17)27-29-31/h2-1
    0,13H,11-12H2,1H3,(H2,23,
    24);
    XOIZTLBSABIUDC-UHFFFAOYSA-N    		 Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)n5
    nnc6ccccc56; Cn1c(nc(n1)c2cnc(c(n2)n3c4c
    cccc4nn3)N)C5(CC5)c6ccccc6    		 3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine
    8775 74S
    ZINC000584904954    		 2 C31 H34 N5 InChI=1S/C31H34N5/c1-36(1
    8-17-23-9-3-2-4-10-23)26-
    15-16-27(36)20-25(19-26)3
    5-22-24(32-33-35)21-34-30
    -13-7-5-11-28(30)29-12-6-
    8-14-31(29)34/h2-14,22,25
    -27H,15-21H2,1H3/q+1/t25-
    ,26-,27+,36+;
    DLTSAPZJTNDMKP-OYZUSPJKSA-N    		 C[N+]1(CCc2ccccc2)[CH]3CC[CH]1C[CH](C3)n
    4cc(Cn5c6ccccc6c7ccccc57)nn4; C[N+]1(C2C
    CC1CC(C2)n3cc(nn3)Cn4c5ccccc5c6c4cccc6)C
    Cc7ccccc7; C[N+]1([C@@H]2CC[C@H]1CC(C2)n
    3cc(nn3)Cn4c5ccccc5c6c4cccc6)CCc7ccccc7;
    C[N@@+]1(CCc2ccccc2)[C@H]3CC[C@@H]1C[C@
    H](C3)n4cc(Cn5c6ccccc6c7ccccc57)nn4    		 9-[[1-[8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]carbazole
    8776 74T
    CHEMBL4756129
    DB15623
    ZINC000098208561    		 2 C38 H53 N5 O7 S2 InChI=1S/C38H53N5O7S2/c1-
    25(2)22-43(23-33(44)32(20
    -26-8-4-3-5-9-26)41-38(45
    )50-34-24-49-36-30(34)16-
    19-48-36)52(46,47)29-12-1
    3-31-35(21-29)51-37(40-31
    )39-27-14-17-42(18-15-27)
    28-10-6-7-11-28/h3-5,8-9,
    12-13,21,25,27-28,30,32-3
    4,36,44H,6-7,10-11,14-20,
    22-24H2,1-2H3,(H,39,40)(H
    ,41,45)/t30-,32-,33+,34-,
    36+/m0/s1;
    JQUNFHFWXCXPRK-AMMMHQJVSA-N    		 CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)
    O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4
    ccc5nc(NC6CCN(CC6)C7CCCC7)sc5c4; CC(C)CN
    (C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[C
    H]3OCC[CH]23)[S](=O)(=O)c4ccc5nc(NC6CCN(
    CC6)C7CCCC7)sc5c4; O=C(OC1C2CCOC2OC1)NC(
    Cc3ccccc3)C(O)CN(CC(C)C)S(=O)(=O)c4ccc5n
    c(sc5c4)NC7CCN(C6CCCC6)CC7; CC(C)CN(CC(C
    (Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=
    O)c4ccc5c(c4)sc(n5)NC6CCN(CC6)C7CCCC7; C
    C(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)
    O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4
    ccc5c(c4)sc(n5)NC6CCN(CC6)C7CCCC7    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-p henylbutan-2-yl}carbamate;
    TMC310911
    8777 74U
    CHEMBL332686
    ZINC000000119346    		 1 C19 H15 N3 O InChI=1S/C19H15N3O/c1-2-7
    -14(8-3-1)18-21-17-11-5-4
    -10-16(17)19(22-18)20-13-
    15-9-6-12-23-15/h1-12H,13
    H2,(H,20,21,22);
    AZNLVBWSZDPKAA-UHFFFAOYSA-N    		 c1ccc(cc1)c2nc3ccccc3c(n2)NCc4ccco4; C(N
    c1nc(nc2ccccc12)c3ccccc3)c4occc4; c2(nc(
    NCc1ccco1)c3c(n2)cccc3)c4ccccc4    		 N-[(furan-2-yl)methyl]-2-phenylquinazolin-4-amine
    8778 74V
    ZINC000584905006    		 2 C18 H25 N5 O2 InChI=1S/C18H25N5O2/c1-3-
    23(14-6-4-8-19-10-14)18(2
    4)16-12-20-13(2)22-17(16)
    21-11-15-7-5-9-25-15/h5,7
    ,9,12,14,19H,3-4,6,8,10-1
    1H2,1-2H3,(H,20,21,22)/t1
    4-/m0/s1;
    GCBMAJYEAKERQU-AWEZNQCLSA-N    		 CCN([C@H]1CCCNC1)C(=O)c2cnc(nc2NCc3ccco3
    )C; CCN([C@H]1CCCNC1)C(=O)c2cnc(C)nc2NCc
    3occc3; CCN([CH]1CCCNC1)C(=O)c2cnc(C)nc2
    NCc3occc3; N(CC)(C(c1cnc(nc1NCc2ccco2)C)
    =O)C3CNCCC3; CCN(C1CCCNC1)C(=O)c2cnc(nc2
    NCc3ccco3)C    		 N-ethyl-4-{[(furan-2-yl)methyl]amino}-2-methyl-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide
    8779 74W
    CHEMBL1928432
    ZINC000073198744    		 3 C18 H18 Cl F3 N4 O4 S InChI=1S/C18H18ClF3N4O4S/
    c1-8-7-26(17(29)25-15(8)2
    8)14-5-12(27)13(30-14)6-2
    3-16(31)24-9-2-3-11(19)10
    (4-9)18(20,21)22/h2-4,7,1
    2-14,27H,5-6H2,1H3,(H2,23
    ,24,31)(H,25,28,29)/t12-,
    13+,14+/m0/s1;
    IJDGQXGQAWBJEG-BFHYXJOUSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )CNC(=S)Nc3ccc(c(c3)C(F)(F)F)Cl)O; CC1=C
    N([CH]2C[CH](O)[CH](CNC(=S)Nc3ccc(Cl)c(c
    3)C(F)(F)F)O2)C(=O)NC1=O; CC1=CN(C(=O)NC
    1=O)C2CC(C(O2)CNC(=S)Nc3ccc(c(c3)C(F)(F)
    F)Cl)O; FC(F)(F)c1cc(ccc1Cl)NC(=S)NCC3OC
    (N2C(=O)NC(=O)C(=C2)C)CC3O; CC1=CN([C@H]
    2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(c3)C
    (F)(F)F)O2)C(=O)NC1=O    		 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl]thiourea;
    (THIO)UREA-BETA-DEOXYTHYMIDINE DERIVATIVE
    8780 74X
    CHEMBL392137
    ZINC000028864538    		 2 C18 H18 Cl F3 N4 O4 S InChI=1S/C18H18ClF3N4O4S/
    c1-8-7-26(17(29)25-15(8)2
    8)14-5-12(27)13(30-14)6-2
    3-16(31)24-9-2-3-11(19)10
    (4-9)18(20,21)22/h2-4,7,1
    2-14,27H,5-6H2,1H3,(H2,23
    ,24,31)(H,25,28,29)/t12-,
    13+,14-/m0/s1;
    IJDGQXGQAWBJEG-MJBXVCDLSA-N    		 CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H]([C@H](O
    2)CNC(=S)Nc3ccc(c(c3)C(F)(F)F)Cl)O; CC1=
    CN([CH]2C[CH](O)[CH](CNC(=S)Nc3ccc(Cl)c(
    c3)C(F)(F)F)O2)C(=O)NC1=O; CC1=CN([C@@H]
    2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(c3)C
    (F)(F)F)O2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O
    )C2CC(C(O2)CNC(=S)Nc3ccc(c(c3)C(F)(F)F)C
    l)O; FC(F)(F)c1cc(ccc1Cl)NC(=S)NCC3OC(N2
    C(=O)NC(=O)C(=C2)C)CC3O    		 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxol an-2-yl]methyl]thiourea;
    (THIO)UREA-ALPHA-DEOXYTHYMIDINE DERIVATIVE
    8781 74Y
    CHEMBL3919906
    ZINC000168438743    		 2 C18 H23 N3 O2 InChI=1S/C18H23N3O2/c1-14
    -8-9-16(18(22)21-10-4-2-3
    -5-11-21)17(20-14)19-13-1
    5-7-6-12-23-15/h6-9,12H,2
    -5,10-11,13H2,1H3,(H,19,2
    0);
    JCTPWJNVLSRFOU-UHFFFAOYSA-N    		 Cc1ccc(C(=O)N2CCCCCC2)c(NCc3occc3)n1; Cc
    1ccc(c(n1)NCc2ccco2)C(=O)N3CCCCCC3; c2c(
    c(NCc1ccco1)nc(C)c2)C(=O)N3CCCCCC3    		 (azepan-1-yl)(2-{[(furan-2-yl)methyl]amino}-6-methylpyridin-3-yl)methanone
    8782 74Z
    CHEMBL3915117
    ZINC000000364359    		 1 C15 H15 N3 O S InChI=1S/C15H15N3OS/c1-2-
    6-12-11(5-1)13-14(17-9-18
    -15(13)20-12)16-8-10-4-3-
    7-19-10/h3-4,7,9H,1-2,5-6
    ,8H2,(H,16,17,18);
    OZBAWCPXMIEVSW-UHFFFAOYSA-N    		 c1cc(oc1)CNc2c3c4c(sc3ncn2)CCCC4; c1nc(c
    2c(n1)sc3CCCCc23)NCc4ccco4; C1CCc2c(C1)s
    c3ncnc(NCc4occc4)c23    		 N-[(furan-2-yl)methyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
    8783 750
    CHEMBL284939
    ZINC000029206469    		 2 C40 H47 N5 O7 InChI=1S/C40H47N5O7/c1-27
    (2)21-34(43-40(49)37-25-3
    0-24-31(11-12-36(30)52-37
    )51-20-17-44-15-18-50-19-
    16-44)39(48)42-33-10-6-14
    -45(26-35(33)46)38(47)23-
    28-7-5-8-29(22-28)32-9-3-
    4-13-41-32/h3-5,7-9,11-13
    ,22,24-25,27,33-34H,6,10,
    14-21,23,26H2,1-2H3,(H,42
    ,48)(H,43,49)/t33-,34-/m0
    /s1;
    KRMYDWCAHQJBOD-HEVIKAOCSA-N    		 CC(C)CC(C(=O)NC1CCCN(CC1=O)C(=O)Cc2cccc(
    c2)c3ccccn3)NC(=O)c4cc5cc(ccc5o4)OCCN6CC
    OCC6; CC(C)C[CH](NC(=O)c1oc2ccc(OCCN3CCO
    CC3)cc2c1)C(=O)N[CH]4CCCN(CC4=O)C(=O)Cc5
    cccc(c5)c6ccccn6; CC(C)C[C@@H](C(=O)N[C@
    H]1CCCN(CC1=O)C(=O)Cc2cccc(c2)c3ccccn3)N
    C(=O)c4cc5cc(ccc5o4)OCCN6CCOCC6; CC(C)C[
    C@H](NC(=O)c1oc2ccc(OCCN3CCOCC3)cc2c1)C(
    =O)N[C@H]4CCCN(CC4=O)C(=O)Cc5cccc(c5)c6c
    cccn6; O=C3CN(C(=O)Cc2cccc(c1ncccc1)c2)C
    CCC3NC(=O)C(NC(=O)c6oc5c(cc(OCCN4CCOCC4)
    cc5)c6)CC(C)C    		 5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ACID ((S)-3-METHYL-1-{(S)-3-OXO-1-[2-(3-PYRIDIN-2-YLPHENYL)ACETYL]AZEPAN-4-YLCARBAMOYL}BUTYL)AMIDE
    8784 751
    CHEMBL2152124
    ZINC000095574691    		 1 C28 H28 N4 O4 S InChI=1S/C28H28N4O4S/c1-3
    5-24-10-6-21(7-11-24)23-4
    -3-5-26(20-23)37(33,34)32
    -18-16-31(17-19-32)28-27(
    29-14-15-30-28)22-8-12-25
    (36-2)13-9-22/h3-15,20H,1
    6-19H2,1-2H3;
    IQVDMFYVPSHFEP-UHFFFAOYSA-N    		 COc1ccc(cc1)c2cccc(c2)[S](=O)(=O)N3CCN(C
    C3)c4nccnc4c5ccc(OC)cc5; O=S(=O)(c2cc(c1
    ccc(OC)cc1)ccc2)N5CCN(c3nccnc3c4ccc(OC)c
    c4)CC5; COc1ccc(cc1)c2cccc(c2)S(=O)(=O)N
    3CCN(CC3)c4c(nccn4)c5ccc(cc5)OC    		 2-{4-[(4'-METHOXYBIPHENYL-3-YL)SULFONYL]PIPERAZIN-1-YL}-3-(4-METHOXYPHENYL)PYRAZINE
    8785 752
    CHEMBL3577963
    ZINC000473124789    		 2 C18 H13 N5 O3 S2 InChI=1S/C18H13N5O3S2/c24
    -14(20-17-19-12-7-3-4-8-1
    3(12)28-17)9-27-18-21-15(
    22-23-18)10-5-1-2-6-11(10
    )16(25)26/h1-8H,9H2,(H,25
    ,26)(H,19,20,24)(H,21,22,
    23);
    XDAKTDQGVCHONK-UHFFFAOYSA-N    		 c1ccc(c(c1)c2[nH]c(nn2)SCC(=O)Nc3nc4cccc
    c4s3)C(=O)O; OC(=O)c1ccccc1c2[nH]c(SCC(=
    O)Nc3sc4ccccc4n3)nn2    		 2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-4~{H}-1,2,4-triazol-3-yl]benzoic acid
    8786 753
    CHEMBL4101948
    ZINC000584905230    		 2 C17 H17 N3 O2 S InChI=1S/C17H17N3O2S/c1-1
    0-13-15(18-2)19-12(9-8-11
    -6-4-3-5-7-11)20-16(13)23
    -14(10)17(21)22/h3-7H,8-9
    H2,1-2H3,(H,21,22)(H,18,1
    9,20);
    WNBAQRWHLIHMSN-UHFFFAOYSA-N    		 Cc1c2c(nc(nc2sc1C(=O)O)CCc3ccccc3)NC; c1
    (C)c(C(=O)O)sc2c1c(nc(n2)CCc3ccccc3)NC;
    CNc1nc(CCc2ccccc2)nc3sc(C(O)=O)c(C)c13    		 5-methyl-4-(methylamino)-2-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid
    8787 754
    CHEMBL109581
    ZINC000001892655    		 4 C26 H36 O3 InChI=1S/C26H36O3/c1-8-14
    -29-23-17-22-21(25(4,5)12
    -13-26(22,6)7)16-20(23)19
    (3)11-9-10-18(2)15-24(27)
    28/h9-11,15-17H,8,12-14H2
    ,1-7H3,(H,27,28)/b10-9+,1
    8-15+,19-11-;
    HNODNXQAYXJFMQ-LQUSFLDPSA-N    		 CCCOc1cc2c(cc1/C(=C\C=C\C(=C\C(=O)O)\C)/
    C)C(CCC2(C)C)(C)C; CCCOc1cc2c(cc1C(C)=CC
    =CC(C)=CC(O)=O)C(C)(C)CCC2(C)C; O=C(O)\C
    =C(\C=C\C=C(/c1c(OCCC)cc2c(c1)C(CCC2(C)C
    )(C)C)C)C; CCCOc1cc2c(cc1C(=CC=CC(=CC(=O
    )O)C)C)C(CCC2(C)C)(C)C; CCCOc1cc2c(cc1\C
    (C)=C/C=C/C(C)=C/C(O)=O)C(C)(C)CCC2(C)C    		 (2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-5,6,7,8-tetrahydronaphthalen-2-yl)octa-2,4,6-trienoic acid
    8788 755
    CHEMBL4086788
    ZINC000584905079    		 1 C18 H25 Cl N2 O3 InChI=1S/C18H25ClN2O3/c1-
    18(2,3)17(24)21-14-6-4-5-
    11(14)10-20-15-9-12(19)7-
    8-13(15)16(22)23/h7-9,11,
    14,20H,4-6,10H2,1-3H3,(H,
    21,24)(H,22,23)/t11-,14-/
    m0/s1;
    KOHMGERIGIVBEC-FZMZJTMJSA-N    		 CC(C)(C)C(=O)N[C@H]1CCC[C@H]1CNc2cc(Cl)c
    cc2C(O)=O; CC(C)(C)C(=O)N[C@H]1CCC[C@H]1
    CNc2cc(ccc2C(=O)O)Cl; CC(C)(C)C(=O)NC1CC
    CC1CNc2cc(ccc2C(=O)O)Cl; CC(C)(C)C(=O)N[
    CH]1CCC[CH]1CNc2cc(Cl)ccc2C(O)=O; OC(=O)
    c2c(NCC1C(CCC1)NC(C(C)(C)C)=O)cc(Cl)cc2    		 4-chloro-2-[({(1S,2S)-2-[(2,2-dimethylpropanoyl)amino]cyclopentyl}methyl)amino]benzoic acid
    8789 756
    ZINC000072481333    		 1 C22 H21 N3 O2 InChI=1S/C22H21N3O2/c1-14
    -11-17-12-15(8-9-20(17)27
    -14)22(26)25-10-4-5-16(13
    -25)21-23-18-6-2-3-7-19(1
    8)24-21/h2-3,6-9,11-12,16
    H,4-5,10,13H2,1H3,(H,23,2
    4)/t16-/m0/s1;
    PWUXNVBUFJIXEG-INIZCTEOSA-N    		 Cc1cc2cc(ccc2o1)C(=O)N3CCC[C@@H](C3)c4[n
    H]c5ccccc5n4; Cc1oc2ccc(cc2c1)C(=O)N3CCC
    [CH](C3)c4[nH]c5ccccc5n4; Cc1oc2ccc(cc2c
    1)C(=O)N3CCC[C@@H](C3)c4[nH]c5ccccc5n4;
    O=C(c1ccc2oc(cc2c1)C)N3CC(CCC3)c4nc5c(n4
    )cccc5; Cc1cc2cc(ccc2o1)C(=O)N3CCCC(C3)c
    4[nH]c5ccccc5n4    		 [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl](2-methyl-1-benzofuran-5-yl)methanone;
    2-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
    8790 757
    ZINC000150341421    		 3 C42 H45 F2 N5 O12 S InChI=1S/C42H45F2N5O12S/c
    1-22(2)37(40(54)46-31-13-
    27(41(55)56)12-28(14-31)4
    2(57)58)48-36(51)20-35(50
    )34(21-61-33-18-29(43)17-
    30(44)19-33)47-39(53)26-1
    1-25(15-32(16-26)49(4)62(
    5,59)60)38(52)45-23(3)24-
    9-7-6-8-10-24/h6-19,22-23
    ,34-35,37,50H,20-21H2,1-5
    H3,(H,45,52)(H,46,54)(H,4
    7,53)(H,48,51)(H,55,56)(H
    ,57,58)/t23-,34+,35-,37+/
    m1/s1;
    XYKCBRCSBVZGIL-WRXYKUNKSA-N    		 CC(C)C(C(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O)NC
    (=O)CC(C(COc2cc(cc(c2)F)F)NC(=O)c3cc(cc(
    c3)N(C)S(=O)(=O)C)C(=O)NC(C)c4ccccc4)O;
    O=C(O)c1cc(cc(C(=O)O)c1)NC(=O)C(NC(=O)CC
    (O)C(NC(=O)c3cc(N(C)S(=O)(=O)C)cc(C(=O)N
    C(c2ccccc2)C)c3)COc4cc(F)cc(F)c4)C(C)C;
    CC(C)[C@@H](C(=O)Nc1cc(cc(c1)C(=O)O)C(=O
    )O)NC(=O)C[C@H]([C@H](COc2cc(cc(c2)F)F)N
    C(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)N[C@
    H](C)c4ccccc4)O; CC(C)[CH](NC(=O)C[CH](O
    )[CH](COc1cc(F)cc(F)c1)NC(=O)c2cc(cc(c2)
    C(=O)N[CH](C)c3ccccc3)N(C)[S](C)(=O)=O)C
    (=O)Nc4cc(cc(c4)C(O)=O)C(O)=O; CC(C)[C@H
    ](NC(=O)C[C@@H](O)[C@H](COc1cc(F)cc(F)c1
    )NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccccc3
    )N(C)[S](C)(=O)=O)C(=O)Nc4cc(cc(c4)C(O)=
    O)C(O)=O
    8791 758
    CHEMBL2152712
    ZINC000095578298    		 1 C16 H19 Cl N4 O2 InChI=1S/C16H19ClN4O2/c1-
    16(2,3)14(23)20-9-10-4-5-
    12(17)11(8-10)13(22)21-15
    -18-6-7-19-15/h4-8H,9H2,1
    -3H3,(H,20,23)(H2,18,19,2
    1,22);
    MBAHGUNQNAJTLD-UHFFFAOYSA-N    		 CC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc2[nH
    ]ccn2; CC(C)(C)C(=O)NCc1ccc(c(c1)C(=O)Nc
    2[nH]ccn2)Cl; c1(ccc(c(c1)C(=O)Nc2nccn2)
    Cl)CNC(=O)C(C)(C)C    		 2-chloro-5-{[(2,2-dimethylpropanoyl)amino]methyl}-N-(1H-imidazol-2-yl)benzamide
    8792 759 10 C49 H62 Cl N9 O8 S2 InChI=1S/C49H62ClN9O8S2/c
    1-28-30(3)69-48-41(28)42(
    33-12-14-35(50)15-13-33)5
    4-37(45-57-56-31(4)59(45)
    48)23-39(61)51-16-17-65-1
    8-19-66-20-21-67-26-40(62
    )55-44(49(5,6)7)47(64)58-
    25-36(60)22-38(58)46(63)5
    2-24-32-8-10-34(11-9-32)4
    3-29(2)53-27-68-43/h8-15,
    36-38,44,53,60H,16-27H2,1
    -7H3,(H,51,61)(H,52,63)(H
    ,55,62)/t36-,37+,38+,44-/
    m1/s1;
    HJITZUXCPZGZPX-PYNGZGNASA-N    		 Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)N
    CCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@@H](C[C
    @H]4C(=O)NCc5ccc(cc5)C6=C(NCS6)C)O)C(C)(
    C)C)c7ccc(cc7)Cl)C; Cc1c(sc-2c1C(=NC(c3n
    2c(nn3)C)CC(=O)NCCOCCOCCOCC(=O)NC(C(=O)N
    4CC(CC4C(=O)NCc5ccc(cc5)C6=C(NCS6)C)O)C(
    C)(C)C)c7ccc(cc7)Cl)C; CC1=C(SCN1)c2ccc(
    CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C
    OCCOCCOCCNC(=O)C[CH]4N=C(c5ccc(Cl)cc5)c6
    c(C)c(C)sc6n7c(C)nnc47)C(C)(C)C)cc2; CC1
    =C(SCN1)c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN
    3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@
    H]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)sc6n7c(C)n
    nc47)C(C)(C)C)cc2    		 (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    8793 75A
    ZINC000098208562    		 1 C24 H28 F2 I N4 O7 P InChI=1S/C24H28F2IN4O7P/c
    1-14(32)30-20(12-15-7-9-1
    7(10-8-15)24(25,26)39(36,
    37)38)23(35)31-19(21(28)3
    3)6-3-11-29-22(34)16-4-2-
    5-18(27)13-16/h2,4-5,7-10
    ,13,19-20H,3,6,11-12H2,1H
    3,(H2,28,33)(H,29,34)(H,3
    0,32)(H,31,35)(H2,36,37,3
    8)/t19-,20-/m0/s1;
    DSHZHFAULLMSCZ-PMACEKPBSA-N    		 CC(=O)NC(Cc1ccc(cc1)C(F)(F)P(=O)(O)O)C(=
    O)NC(CCCNC(=O)c2cccc(c2)I)C(=O)N; CC(=O)
    N[C@@H](Cc1ccc(cc1)C(F)(F)P(=O)(O)O)C(=O
    )N[C@@H](CCCNC(=O)c2cccc(c2)I)C(=O)N; O=
    C(c1cc(I)ccc1)NCCCC(C(=O)N)NC(=O)C(NC(=O
    )C)Cc2ccc(cc2)C(F)(F)P(=O)(O)O; CC(=O)N[
    C@@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)C(=O
    )N[C@@H](CCCNC(=O)c2cccc(I)c2)C(N)=O; CC
    (=O)N[CH](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)
    C(=O)N[CH](CCCNC(=O)c2cccc(I)c2)C(N)=O    		 N-acetyl-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide
    8794 75B 0 C13 H15 N2 O9 P Se InChI=1S/C13H15N2O9PSe/c1
    6-9-7(5-23-25(20,21)22)24
    -12(10(9)17)15-4-6(8-2-1-
    3-26-8)11(18)14-13(15)19/
    h1-4,7,9-10,12,16-17H,5H2
    ,(H,14,18,19)(H2,20,21,22
    )/t7-,9-,10-,12-/m1/s1;
    XPHVOCQWRLMUPG-UGKPPGOTSA-N    		 c1cc([se]c1)C2=CN(C(=O)NC2=O)C3C(C(C(O3)
    COP(=O)(O)O)O)O; c1cc([se]c1)C2=CN(C(=O)
    NC2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=
    O)(O)O)O)O; P(OCC1OC(C(C1O)O)N2C(NC(=O)C
    (=C2)c3ccc[se]3)=O)(O)(O)=O; O[CH]1[CH](
    O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C(=O)NC
    2=O)c3[se]ccc3; O[C@H]1[C@@H](O)[C@@H](O
    [C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3
    [se]ccc3    		 5-selenophen-2-yluridine 5'-(dihydrogen phosphate)
    8795 75C
    ZINC000584905055    		 3 C25 H44 N9 O13 P S2 InChI=1S/C25H44N9O13PS2/c
    1-25(2,10-46-48(41,42)43)
    20(39)23(40)29-4-3-16(36)
    28-5-6-49-15(13(26)8-35)9
    -50(44,45)33-7-14-18(37)1
    9(38)24(47-14)34-12-32-17
    -21(27)30-11-31-22(17)34/
    h11-15,18-20,24,33,35,37-
    39H,3-10,26H2,1-2H3,(H,28
    ,36)(H,29,40)(H2,27,30,31
    )(H2,41,42,43)/t13-,14+,1
    5-,18+,19+,20-,24+/m0/s1;
    ISNNGRBZFMWGAL-DROAMXOMSA-N    		 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(C
    S(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
    )C(CO)N)O; CC(C)(CO[P](O)(O)=O)[C@@H](O)
    C(=O)NCCC(=O)NCCS[C@@H](C[S](=O)(=O)NC[C
    @H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc
    nc23)[C@@H](N)CO; O=P(O)(O)OCC(C(C(NCCC(
    NCCSC(C(N)CO)CS(NCC3C(O)C(O)C(n2c1ncnc(c
    1nc2)N)O3)(=O)=O)=O)=O)O)(C)C; CC(C)(COP
    (=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS[C@@H](C
    S(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)
    n2cnc3c2ncnc3N)O)O)[C@H](CO)N)O; CC(C)(C
    O[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS[CH
    ](C[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O
    )n2cnc3c(N)ncnc23)[CH](N)CO    		 5'-({[(2R,3S)-3-amino-4-hydroxy-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}butyl]sulfonyl}amino)-5'-deoxyadenosine
    8796 75D
    CHEMBL3400157
    ZINC000004566390    		 1 C15 H24 O3 S InChI=1S/C15H24O3S/c1-9(2
    )12-7-13(10(3)4)15(19(16,
    17)18)14(8-12)11(5)6/h7-1
    1H,1-6H3,(H,16,17,18);
    YHGKEORTCHVBQH-UHFFFAOYSA-N    		 O=S(=O)(O)c1c(cc(cc1C(C)C)C(C)C)C(C)C; C
    C(C)c1cc(C(C)C)c(c(c1)C(C)C)[S](O)(=O)=O
    ; CC(C)c1cc(c(c(c1)C(C)C)S(=O)(=O)O)C(C)
    C    		 2,4,6-tri(propan-2-yl)benzenesulfonic acid;
    2,4,6-triisopropylbenzenesulfonic acid
    8797 75E 2 C19 H14 N6 O S InChI=1S/C19H14N6OS/c20-8
    -12-10-22-25-16(23-13-2-3
    -13)7-15(24-19(12)25)18-1
    4(5-6-27-18)11-1-4-17(26)
    21-9-11/h1,4-7,9-10,13,23
    H,2-3H2,(H,21,26);
    LYVQDPRPJDDETN-UHFFFAOYSA-N    		 O=C1NC=C(C=C1)c2ccsc2c3cc(NC4CC4)n5ncc(C
    #N)c5n3; c1csc(c1C2=CNC(=O)C=C2)c3cc(n4c
    (n3)c(cn4)C#N)NC5CC5; C1=CC(=CNC1=O)c2c(
    scc2)c4cc(NC3CC3)n5c(n4)c(cn5)C#N    		 7-(cyclopropylamino)-5-[3-(6-oxo-1,6-dihydropyridin-3-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
    8798 75F 0 C20 H23 N3 O InChI=1S/C20H23N3O/c1-4-2
    0(13-8-6-5-7-9-13)14-12-2
    1-23-18(14)22-15-10-19(2,
    3)11-16(24)17(15)20/h5-9,
    12,17H,4,10-11H2,1-3H3,(H
    ,21,23)/t17-,20-/m0/s1;
    GLRYEFNRKJNSFB-PXNSSMCTSA-N    		 CC[C@@]1(c2cn[nH]c2N=C3[C@H]1C(=O)CC(C3)
    (C)C)c4ccccc4; CC[C@]1([C@@H]2C(=O)CC(C)
    (C)CC2=Nc3[nH]ncc13)c4ccccc4; CCC2(C1C(C
    C(CC1=Nc3nncc23)(C)C)=O)c4ccccc4; CC[C]1
    ([CH]2C(=O)CC(C)(C)CC2=Nc3[nH]ncc13)c4cc
    ccc4; CCC1(c2cn[nH]c2N=C3C1C(=O)CC(C3)(C
    )C)c4ccccc4    		 (4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4,4a,6,7,8-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one
    8799 75G 2 C10 H11 Cl N5 O5 P S InChI=1S/C10H11ClN5O5PS/c
    11-10-14-7(12)4-8(15-10)1
    6(2-13-4)9-5(17)6-3(20-9)
    1-19-22(18,23)21-6/h2-3,5
    -6,9,17H,1H2,(H,18,23)(H2
    ,12,14,15)/t3-,5-,6-,9-,2
    2+/m1/s1;
    PMTFGHJSNPKVBG-FHIGPPGSSA-N    		 Nc1nc(Cl)nc2n(cnc12)[CH]3O[CH]4CO[P](S)(
    =O)O[CH]4[CH]3O; c1nc2c(nc(nc2n1C3C(C4C(
    O3)COP(=O)(O4)S)O)Cl)N; Nc1nc(Cl)nc2n(cn
    c12)[C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@H]4
    [C@H]3O; c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@
    H]4[C@H](O3)CO[P@@](=O)(O4)S)O)Cl)N; c4(
    nc3n(C2OC1COP(S)(=O)OC1C2O)cnc3c(N)n4)Cl    		 (2S,4aR,6R,7R,7aS)-6-(6-amino-2-chloro-9H-purin-9-yl)-7-hydroxy-2-sulfanyltetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-2-one;
    Sp-2-Cl-cAMPS;
    2-Chloroadenosine-3', 5'-cyclic monophosphorothioate, Sp-isomer
    8800 75H
    CHEMBL445799
    ZINC000043201708    		 1 C31 H29 F N4 O5 InChI=1S/C31H29FN4O5/c1-1
    9-28(30(38)36(21-8-6-5-7-
    9-21)35(19)18-31(2,3)39)2
    9(37)34-20-10-13-27(24(32
    )16-20)41-26-14-15-33-25-
    17-22(40-4)11-12-23(25)26
    /h5-17,39H,18H2,1-4H3,(H,
    34,37);
    UYMSIPINLJNNOU-UHFFFAOYSA-N    		 CC1=C(C(=O)N(N1CC(C)(C)O)c2ccccc2)C(=O)N
    c3ccc(c(c3)F)Oc4ccnc5c4ccc(c5)OC; COc1cc
    c2c(Oc3ccc(NC(=O)C4=C(C)N(CC(C)(C)O)N(C4
    =O)c5ccccc5)cc3F)ccnc2c1; COc1cc2c(cc1)c
    (ccn2)Oc3c(F)cc(cc3)NC(=O)C=4C(=O)N(N(C=
    4C)CC(C)(C)O)c5ccccc5    		 N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
    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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