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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    601
    0IW
    ZINC000013844995    		 12 C32 H40 N4 O4 S InChI=1S/C32H40N4O4S/c1-3
    5-20-22-36(23-21-35)32(38
    )34-30(25-27-13-7-3-8-14-
    27)31(37)33-28(18-17-26-1
    1-5-2-6-12-26)19-24-41(39
    ,40)29-15-9-4-10-16-29/h2
    -16,28,30H,17-25H2,1H3,(H
    ,33,37)(H,34,38)/t28-,30-
    /m0/s1;
    VZSXPUDQSLKVIR-JDXGNMNLSA-N    		 CN1CCN(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCc
    3ccccc3)CCS(=O)(=O)c4ccccc4; CN1CCN(CC1)
    C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3
    ccccc3)CC[S](=O)(=O)c4ccccc4; O=C(N1CCN(
    C)CC1)NC(C(=O)NC(CCc2ccccc2)CCS(=O)(=O)c
    3ccccc3)Cc4ccccc4; CN1CCN(CC1)C(=O)N[CH]
    (Cc2ccccc2)C(=O)N[CH](CCc3ccccc3)CC[S](=
    O)(=O)c4ccccc4    		 Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide;
    APC-3316, bound form;
    4-Methylpiperazine-1-carboxylic acid [1-[(3-benzenesulfonyl-1-phenethylallyl)carbamoyl]-2-phenylethyl]amide, bound form
    602
    0IZ    		 6 C13 H27 B N3 O6 InChI=1S/C13H27BN3O6/c1-7
    (2)10(15)12(18)17-9-6-16-
    11(13(19)20)8(9)4-3-5-14(
    21,22)23/h7-11,16,21-23H,
    3-6,15H2,1-2H3,(H,17,18)(
    H,19,20)/q-1/t8-,9+,10+,1
    1+/m1/s1;
    BIHQJUDSCKNIPN-RCWTZXSCSA-N    		 [B-](CCCC1C(CNC1C(=O)O)NC(=O)C(C(C)C)N)(
    O)(O)O; CC(C)[C@H](N)C(=O)N[C@H]1CN[C@@H
    ]([C@@H]1CCC[B-](O)(O)O)C(O)=O; O=C(NC1C
    NC(C1CCC[B-](O)(O)O)C(=O)O)C(N)C(C)C; [B
    -](CCC[C@@H]1[C@H](CN[C@@H]1C(=O)O)NC(=O
    )[C@H](C(C)C)N)(O)(O)O; CC(C)[CH](N)C(=O
    )N[CH]1CN[CH]([CH]1CCC[B-](O)(O)O)C(O)=O    		 3-[(2~{S},3~{R},4~{R})-4-[[(2~{S})-2-azanyl-3-methyl-butanoyl]amino]-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron
    603
    0J0
    ZINC000100597360    		 10 C22 H28 N5 O2 InChI=1S/C22H28N5O2/c1-25
    -20-7-5-4-6-19(20)21(12-2
    2(25)28)29-14-15-13-26(24
    -23-15)16-10-17-8-9-18(11
    -16)27(17,2)3/h4-7,12-13,
    16-18H,8-11,14H2,1-3H3/q+
    1/t16-,17-,18+;
    YGBMUEMPFNRGJC-NNZMDNLPSA-N    		 CN1C(=O)C=C(OCc2cn(nn2)C3C[C@H]4CC[C@@H]
    (C3)[N+]4(C)C)c5ccccc15; O=C5N(c1ccccc1C
    (OCc2nnn(c2)C4CC3CCC([N+]3(C)C)C4)=C5)C;
    CN1c2ccccc2C(=CC1=O)OCc3cn(nn3)C4C[C@H]
    5CC[C@@H](C4)[N+]5(C)C; CN1C(=O)C=C(OCc2
    cn(nn2)C3C[CH]4CC[CH](C3)[N+]4(C)C)c5ccc
    cc15; CN1c2ccccc2C(=CC1=O)OCc3cn(nn3)C4C
    C5CCC(C4)[N+]5(C)C    		 (3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)-8-azoniabicyclo[3.2.1]octane
    604
    0J1    		 4 C27 H52 O16 P2 InChI=1S/C27H52O16P2/c1-3
    -5-7-9-11-13-15-20(28)39-
    17-19(41-21(29)16-14-12-1
    0-8-6-4-2)18-40-45(37,38)
    43-27-24(32)22(30)23(31)2
    6(25(27)33)42-44(34,35)36
    /h19,22-27,30-33H,3-18H2,
    1-2H3,(H,37,38)(H2,34,35,
    36)/t19-,22+,23+,24-,25-,
    26-,27+/m1/s1;
    IELCLCXLJSIZNX-ZAIPYKEWSA-N    		 CCCCCCCCC(OCC(OC(=O)CCCCCCCC)COP(=O)(O)O
    C1C(C(C(C(C1O)O)O)OP(O)(O)=O)O)=O; CCCCC
    CCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(
    =O)(O)O)O)O)O)OC(=O)CCCCCCCC; CCCCCCCCC(
    =O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](
    O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)
    CCCCCCCC; CCCCCCCCC(=O)OC[C@H](CO[P](O)(
    =O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H
    ](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCCC; C
    CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@
    @H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)
    O)O)O)O)OC(=O)CCCCCCCC    		 (2R)-3-{[(R)-hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dinonanoate
    605
    0J2
    ZINC000095920571    		 2 C10 H11 N5 O4 InChI=1S/C10H11N5O4/c1-3(
    2-4(16)17)6-7(18)5-8(15-1
    4-6)12-10(11)13-9(5)19/h3
    H,2H2,1H3,(H,16,17)(H4,11
    ,12,13,15,18,19)/t3-/m1/s
    1;
    KXEAQLNQKVKEGT-GSVOUGTGSA-N    		 C[C@H](CC(=O)O)C1=NNC2=C(C1=O)C(=O)NC(=N
    2)N; C[C@H](CC(O)=O)C1=NNC2=C(C(=O)NC(=N
    2)N)C1=O; O=C(O)CC(C1=NNC=2N=C(NC(=O)C=2
    C1=O)N)C; CC(CC(=O)O)C1=NNC2=C(C1=O)C(=O
    )NC(=N2)N; C[CH](CC(O)=O)C1=NNC2=C(C(=O)
    NC(=N2)N)C1=O    		 (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid
    606
    0J3
    CHEMBL1766528
    ZINC000071329080    		 1 C22 H22 F3 N5 O2 InChI=1S/C22H22F3N5O2/c1-
    28-5-7-29(8-6-28)18-12-19
    -20(10-16(22(23,24)25)11-
    21(19)27-14-18)26-13-15-3
    -2-4-17(9-15)30(31)32/h2-
    4,9-12,14,26H,5-8,13H2,1H
    3;
    JIYPGFPFAVEPFX-UHFFFAOYSA-N    		 CN1CCN(CC1)c2cc3c(cc(cc3NCc4cccc(c4)[N+]
    (=O)[O-])C(F)(F)F)nc2; CN1CCN(CC1)c2cnc3
    cc(cc(NCc4cccc(c4)[N+]([O-])=O)c3c2)C(F)
    (F)F; [O-][N+](=O)c1cccc(c1)CNc3c2cc(cnc
    2cc(c3)C(F)(F)F)N4CCN(C)CC4    		 3-(4-methylpiperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluoromethyl)quinolin-5-amine
    607
    0J4
    ZINC000095920535    		 2 C9 H9 N5 O4 InChI=1S/C9H9N5O4/c1-2(8(
    17)18)4-5(15)3-6(14-13-4)
    11-9(10)12-7(3)16/h2H,1H3
    ,(H,17,18)(H4,10,11,12,14
    ,15,16)/t2-/m1/s1;
    GMTZUGVMBRNPHI-UWTATZPHSA-N    		 C[C@H](C1=NNC2=C(C1=O)C(=O)NC(=N2)N)C(=O
    )O; O=C(O)C(C1=NNC=2N=C(NC(=O)C=2C1=O)N)
    C; C[CH](C(O)=O)C1=NNC2=C(C(=O)NC(=N2)N)
    C1=O; C[C@@H](C(O)=O)C1=NNC2=C(C(=O)NC(=
    N2)N)C1=O; CC(C1=NNC2=C(C1=O)C(=O)NC(=N2
    )N)C(=O)O    		 (2R)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid
    608
    0J5
    ZINC000095921347    		 2 C8 H7 N5 O4 InChI=1S/C8H7N5O4/c9-8-10
    -6-4(7(17)11-8)5(16)2(12-
    13-6)1-3(14)15/h1H2,(H,14
    ,15)(H4,9,10,11,13,16,17);
    JZIQGOZPIKSBKV-UHFFFAOYSA-N    		 O=C(O)CC1=NNC=2N=C(NC(=O)C=2C1=O)N; C(C1
    =NNC2=C(C1=O)C(=O)NC(=N2)N)C(=O)O; NC1=N
    C2=C(C(=O)N1)C(=O)C(=NN2)CC(O)=O    		 (7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)acetic acid
    609
    0J6
    CHEMBL2031558
    ZINC000084670697    		 3 C15 H11 N7 O InChI=1S/C15H11N7O/c23-15
    (10-4-5-13-11(6-10)8-16-1
    8-13)17-12-3-1-2-9(7-12)1
    4-19-21-22-20-14/h1-8H,(H
    ,16,18)(H,17,23)(H,19,20,
    21,22);
    UWMWXBXKWPTZOO-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)c2ccc3c(c2)c[nH]n3)c4[n
    H]nnn4; O=C(c2ccc1nncc1c2)Nc3cccc(c3)c4n
    nnn4; O=C(Nc1cccc(c1)c2[nH]nnn2)c3ccc4n[
    nH]cc4c3    		 N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamide
    610
    0J7
    ZINC000095920701    		 5 C18 H13 N7 O InChI=1S/C18H13N7O/c26-18
    (14-6-1-4-12(10-14)16-19-
    8-3-9-20-16)21-15-7-2-5-1
    3(11-15)17-22-24-25-23-17
    /h1-11H,(H,21,26)(H,22,23
    ,24,25);
    WMPLYYWUNLVUAC-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3)c4
    ncccn4; O=C(Nc1cccc(c1)c2[nH]nnn2)c3cccc
    (c3)c4ncccn4; O=C(c2cccc(c1ncccn1)c2)Nc3
    cccc(c3)c4nnnn4    		 3-(pyrimidin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
    611
    0J8
    CHEMBL2148143
    ZINC000095562026    		 1 C23 H21 F3 N8 O2 InChI=1S/C23H21F3N8O2/c24
    -23(25,26)22-31-20(28-10-
    14-2-1-3-18(8-14)34(35)36
    )19-9-15(11-29-21(19)32-2
    2)16-12-30-33(13-16)17-4-
    6-27-7-5-17/h1-3,8-9,11-1
    3,17,27H,4-7,10H2,(H,28,2
    9,31,32);
    OIYLUARXJZNDPY-UHFFFAOYSA-N    		 [O-][N+](=O)c1cccc(c1)CNc4nc(nc5ncc(c2cn
    (nc2)C3CCNCC3)cc45)C(F)(F)F; c1cc(cc(c1)
    [N+](=O)[O-])CNc2c3cc(cnc3nc(n2)C(F)(F)F
    )c4cnn(c4)C5CCNCC5; [O-][N+](=O)c1cccc(C
    Nc2nc(nc3ncc(cc23)c4cnn(c4)C5CCNCC5)C(F)
    (F)F)c1    		 N-(3-nitrobenzyl)-6-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine
    612
    0J9
    CHEMBL264406
    ZINC000002576349    		 13 C19 H19 N5 InChI=1S/C19H19N5/c1-19(2
    ,3)24-18-15(17(20)21-11-2
    2-18)16(23-24)14-10-6-8-1
    2-7-4-5-9-13(12)14/h4-11H
    ,1-3H3,(H2,20,21,22);
    XSHQBIXMLULFEV-UHFFFAOYSA-N    		 CC(C)(C)n1c2c(c(n1)c3cccc4c3cccc4)c(ncn2
    )N; CC(C)(C)n1nc(c2cccc3ccccc23)c4c(N)nc
    nc14; n1c(c2c(nc1)n(nc2c4c3ccccc3ccc4)C(
    C)(C)C)N    		 1-tert-butyl-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    613
    0JA
    CHEMBL2063743
    ZINC000059083294    		 3 C27 H19 Cl F N5 O3 S InChI=1S/C27H19ClFN5O3S/c
    28-22-16(2-1-3-17(22)27(1
    3-30)10-11-27)24(36)31-20
    -12-15(6-7-18(20)29)37-21
    -9-8-19-25(33-21)38-26(32
    -19)34-23(35)14-4-5-14/h1
    -3,6-9,12,14H,4-5,10-11H2
    ,(H,31,36)(H,32,34,35);
    MDPMAXSABUPRJI-UHFFFAOYSA-N    		 Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3n2)cc1NC
    (=O)c5cccc(c5Cl)C6(CC6)C#N; N#CC6(c1cccc
    (c1Cl)C(=O)Nc5c(F)ccc(Oc2nc3sc(nc3cc2)NC
    (=O)C4CC4)c5)CC6; c1cc(c(c(c1)C2(CC2)C#N
    )Cl)C(=O)Nc3cc(ccc3F)Oc4ccc5c(n4)sc(n5)N
    C(=O)C6CC6    		 2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide
    614
    0JB
    CHEMBL2031556
    ZINC000084670976    		 2 C15 H11 N7 O InChI=1S/C15H11N7O/c23-15
    (11-5-2-6-12-13(11)17-8-1
    6-12)18-10-4-1-3-9(7-10)1
    4-19-21-22-20-14/h1-8H,(H
    ,16,17)(H,18,23)(H,19,20,
    21,22);
    OUXPKPPPOPWHCW-UHFFFAOYSA-N    		 O=C(c2cccc1ncnc12)Nc3cccc(c3)c4nnnn4; c1
    cc(cc(c1)NC(=O)c2cccc3c2[nH]cn3)c4[nH]nn
    n4; O=C(Nc1cccc(c1)c2[nH]nnn2)c3cccc4nc[
    nH]c34    		 N-[3-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazole-7-carboxamide
    615
    0JC    		 13 C4 H16 I2 N4 Pt2 InChI=1S/2C2H8N2.2HI.2Pt/
    c2*3-1-2-4;;;;/h2*1-4H2;2
    *1H;;/q;;;;2*+1;
    XXLKNYJQAYMQHB-UHFFFAOYSA-N    		 [Pt+]|1|2(|NCCN|1)|I[Pt+]|3(|NCCN|3)I|2;
    [Pt+]12(NCCN1)I[Pt+]3(I2)NCCN3; C1C[NH2
    ][Pt+]2([NH2]1)I[Pt+]3(I2)[NH2]CC[NH2]3    		 Di-mu-iodobis(ethylenediamine)diplatinum(II)
    616
    0JD
    ZINC000000054811    		 4 C9 H8 O4 InChI=1S/C9H8O4/c10-9(11)
    8-5-12-6-3-1-2-4-7(6)13-8
    /h1-4,8H,5H2,(H,10,11)/t8
    -/m0/s1;
    HMBHAQMOBKLWRX-QMMMGPOBSA-N    		 c1ccc2c(c1)OC[C@H](O2)C(=O)O; OC(=O)[C@@
    H]1COc2ccccc2O1; OC(=O)[CH]1COc2ccccc2O1
    ; c1ccc2c(c1)OCC(O2)C(=O)O; O=C(O)C1Oc2c
    cccc2OC1    		 (2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
    617
    0JE
    CHEMBL2017551
    ZINC000084587050    		 1 C17 H21 F N6 O2 InChI=1S/C17H21FN6O2/c1-4
    -24(5-2)17(25)22-13-9-19-
    23-15(13)16-20-11-7-10(18
    )14(26-6-3)8-12(11)21-16/
    h7-9H,4-6H2,1-3H3,(H,19,2
    3)(H,20,21)(H,22,25);
    UJXIKUVGGQECLJ-UHFFFAOYSA-N    		 CCN(CC)C(=O)Nc1cn[nH]c1c2[nH]c3cc(c(cc3n
    2)OCC)F; O=C(Nc3c(c2nc1cc(OCC)c(F)cc1n2)
    nnc3)N(CC)CC; CCOc1cc2nc([nH]c2cc1F)c3[n
    H]ncc3NC(=O)N(CC)CC    		 3-[5-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1,1-diethylurea
    618
    0JF
    CHEMBL2023534
    ZINC000084586636    		 2 C27 H33 N5 O4 InChI=1S/C27H33N5O4/c1-18
    -7-9-19(10-8-18)16-29-26(
    33)20-6-5-13-32(17-20)24-
    11-12-28-27(31-24)30-21-1
    4-22(34-2)25(36-4)23(15-2
    1)35-3/h7-12,14-15,20H,5-
    6,13,16-17H2,1-4H3,(H,29,
    33)(H,28,30,31)/t20-/m0/s
    1;
    BAQAWVMHTOQJCI-FQEVSTJZSA-N    		 Cc1ccc(cc1)CNC(=O)C2CCCN(C2)c3ccnc(n3)Nc
    4cc(c(c(c4)OC)OC)OC; COc1cc(Nc2nccc(n2)N
    3CCC[C@@H](C3)C(=O)NCc4ccc(C)cc4)cc(OC)c
    1OC; Cc1ccc(cc1)CNC(=O)[C@H]2CCCN(C2)c3c
    cnc(n3)Nc4cc(c(c(c4)OC)OC)OC; O=C(NCc1cc
    c(cc1)C)C4CCCN(c2nc(ncc2)Nc3cc(OC)c(OC)c
    (OC)c3)C4; COc1cc(Nc2nccc(n2)N3CCC[CH](C
    3)C(=O)NCc4ccc(C)cc4)cc(OC)c1OC    		 (3S)-N-(4-methylbenzyl)-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide
    619
    0JG
    ZINC000095921125    		 1 C21 H21 N5 O3 InChI=1S/C21H21N5O3/c1-13
    -4-6-14(7-5-13)17-16(10-1
    5(11-22)21(28)29-2)26(8-3
    -9-27)20-18(17)19(23)24-1
    2-25-20/h3-8,12,15,27H,9-
    10H2,1-2H3,(H2,23,24,25)/
    b8-3+/t15-/m0/s1;
    ZJERBAYUHUAUBE-GZTQLTBSSA-N    		 Cc1ccc(cc1)c2c(n(c3c2c(ncn3)N)C=CCO)CC(C
    #N)C(=O)OC; Cc1ccc(cc1)c2c(n(c3c2c(ncn3)
    N)/C=C/CO)C[C@@H](C#N)C(=O)OC; COC(=O)[C
    @@H](Cc1n(/C=C/CO)c2ncnc(N)c2c1c3ccc(C)c
    c3)C#N; O=C(OC)C(C#N)Cc2c(c1c(ncnc1n2/C=
    C/CO)N)c3ccc(cc3)C; COC(=O)[CH](Cc1n(C=C
    CO)c2ncnc(N)c2c1c3ccc(C)cc3)C#N    		 methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate;
    (E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate
    620
    0JH
    ZINC000095921126    		 1 C24 H29 N5 O3 InChI=1S/C24H29N5O3/c1-15
    -6-8-16(9-7-15)19-18(12-1
    7(13-25)23(31)32-24(2,3)4
    )29(10-5-11-30)22-20(19)2
    1(26)27-14-28-22/h6-9,14,
    17,30H,5,10-12H2,1-4H3,(H
    2,26,27,28)/t17-/m0/s1;
    YQNJEMHLWSEPFO-KRWDZBQOSA-N    		 O=C(OC(C)(C)C)C(C#N)Cc2c(c1c(ncnc1n2CCCO
    )N)c3ccc(cc3)C; Cc1ccc(cc1)c2c(n(c3c2c(n
    cn3)N)CCCO)C[C@@H](C#N)C(=O)OC(C)(C)C; C
    c1ccc(cc1)c2c(C[C@@H](C#N)C(=O)OC(C)(C)C
    )n(CCCO)c3ncnc(N)c23; Cc1ccc(cc1)c2c(C[C
    H](C#N)C(=O)OC(C)(C)C)n(CCCO)c3ncnc(N)c2
    3; Cc1ccc(cc1)c2c(n(c3c2c(ncn3)N)CCCO)CC
    (C#N)C(=O)OC(C)(C)C    		 tert-butyl (2S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate;
    (E)-tert-butyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate, bound form
    621
    0JI
    CHEMBL1370586
    ZINC000000234666    		 1 C10 H9 N3 O2 InChI=1S/C10H9N3O2/c1-7-9
    (10(14)15)11-12-13(7)8-5-
    3-2-4-6-8/h2-6H,1H3,(H,14
    ,15);
    RRHCZOBPABYIJZ-UHFFFAOYSA-N    		 Cc1n(nnc1C(O)=O)c2ccccc2; Cc1c(nnn1c2ccc
    cc2)C(=O)O    		 5-methyl-1-phenyl-1,2,3-triazole-4-carboxylic acid
    622
    0JJ
    CHEMBL566685
    ZINC000045245710    		 1 C19 H16 N8 O S InChI=1S/C19H16N8OS/c1-11
    -7-16(29-26-11)13-3-4-17-
    23-24-18(27(17)25-13)10-2
    1-14-5-6-20-15-8-12(28-2)
    9-22-19(14)15/h3-9H,10H2,
    1-2H3,(H,20,21);
    QMWKLCXWSJTEFT-UHFFFAOYSA-N    		 COc1cnc2c(NCc3nnc4ccc(nn34)c5snc(C)c5)cc
    nc2c1; Cc1cc(sn1)c2ccc3nnc(n3n2)CNc4ccnc
    5c4ncc(c5)OC; n4n1c(nnc1CNc2c3ncc(OC)cc3
    ncc2)ccc4c5snc(c5)C    		 7-methoxy-N-{[6-(3-methyl-1,2-thiazol-5-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}-1,5-naphthyridin-4-amine
    623
    0JK
    CHEMBL2029688
    ZINC000084758185    		 1 C21 H17 N5 O InChI=1S/C21H17N5O/c27-21
    -20-19(10-12-25(21)17-6-2
    -1-3-7-17)23-24-26(20)14-
    15-8-9-18-16(13-15)5-4-11
    -22-18/h1-9,11,13H,10,12,
    14H2;
    ZSFSLLGRLMODAE-UHFFFAOYSA-N    		 c1ccc(cc1)N2CCc3c(n(nn3)Cc4ccc5c(c4)cccn
    5)C2=O; O=C1N(CCc2nnn(Cc3ccc4ncccc4c3)c1
    2)c5ccccc5; O=C4c1c(nnn1Cc3cc2cccnc2cc3)
    CCN4c5ccccc5    		 5-phenyl-3-(quinolin-6-ylmethyl)-3,5,6,7-tetrahydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one
    624
    0JL
    CHEMBL2029678
    ZINC000068152009    		 1 C23 H22 N6 O3 S InChI=1S/C23H22N6O3S/c1-1
    4-10-21(33-26-14)28-7-6-2
    0-22(23(28)30)29(27-25-20
    )15(2)16-4-5-19-17(11-16)
    12-18(13-24-19)32-9-8-31-
    3/h4-7,10-13,15H,8-9H2,1-
    3H3/t15-/m0/s1;
    ACDVIHRBYWUYPZ-HNNXBMFYSA-N    		 COCCOc1cnc2ccc(cc2c1)[CH](C)n3nnc4C=CN(C
    (=O)c34)c5snc(C)c5; COCCOc1cnc2ccc(cc2c1
    )[C@H](C)n3nnc4C=CN(C(=O)c34)c5snc(C)c5;
    Cc1cc(sn1)N2C=Cc3c(n(nn3)[C@@H](C)c4ccc
    5c(c4)cc(cn5)OCCOC)C2=O; O=C4c1c(nnn1C(c
    3cc2cc(OCCOC)cnc2cc3)C)C=CN4c5snc(c5)C;
    Cc1cc(sn1)N2C=Cc3c(n(nn3)C(C)c4ccc5c(c4)
    cc(cn5)OCCOC)C2=O    		 3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3-methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one
    625
    0JM
    ZINC000095921043    		 2 C17 H20 N2 O6 S InChI=1S/C17H20N2O6S/c1-1
    7(2)11(16(24)25)19-13(21)
    10(14(19)26-17)18-12(20)9
    (15(22)23)8-6-4-3-5-7-8/h
    3-7,9-11,13-14,21H,1-2H3,
    (H,18,20)(H,22,23)(H,24,2
    5)/t9-,10-,11+,13-,14-/m1
    /s1;
    ASNJKAXIMWOZDG-KHQUWSPVSA-N    		 CC1(C(N2C(C(C2S1)NC(=O)C(c3ccccc3)C(=O)O
    )O)C(=O)O)C; CC1(C)S[C@@H]2[C@H](NC(=O)[
    C@H](C(O)=O)c3ccccc3)[C@@H](O)N2[C@H]1C(
    O)=O; CC1(C)S[CH]2[CH](NC(=O)[CH](C(O)=O
    )c3ccccc3)[CH](O)N2[CH]1C(O)=O; CC1([C@@
    H](N2[C@@H]([C@H]([C@H]2S1)NC(=O)[C@@H](
    c3ccccc3)C(=O)O)O)C(=O)O)C; O=C(O)C(c1cc
    ccc1)C(=O)NC3C(O)N2C(C(=O)O)C(SC23)(C)C    		 (2S,5R,6R,7R)-6-{[(2R)-2-carboxy-2-phenylacetyl]amino}-7-hydroxy-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carbo xylic acid;
    Carbenicillin
    626
    0JN
    CHEMBL573578
    ZINC000013132888    		 14 C20 H21 N5 InChI=1S/C20H21N5/c1-20(2
    ,3)25-19-17(18(21)22-12-2
    3-19)16(24-25)11-14-9-6-8
    -13-7-4-5-10-15(13)14/h4-
    10,12H,11H2,1-3H3,(H2,21,
    22,23);
    GDQXJQSQYMMKRA-UHFFFAOYSA-N    		 CC(C)(C)n1nc(Cc2cccc3ccccc23)c4c(N)ncnc1
    4; CC(C)(C)n1c2c(c(n1)Cc3cccc4c3cccc4)c(
    ncn2)N; n1c(c2c(nc1)n(nc2Cc4c3ccccc3ccc4
    )C(C)(C)C)N    		 1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    627
    0JO
    ZINC000098207815    		 64 C11 H13 N2 O7 P InChI=1S/C11H13N2O7P/c1-6
    -10(14)9(4-13-7(2)11(15)1
    6)8(3-12-6)5-20-21(17,18)
    19/h3-4,14H,2,5H2,1H3,(H,
    15,16)(H2,17,18,19)/b13-4
    +;
    BHIGINKEEFZJGX-YIXHJXPBSA-N    		 O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(=C)C(=O)O)
    C; Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)C(O)=O
    )c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(=C)C
    (=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C
    (=C)C(=O)O)O    		 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid
    628
    0JP
    CHEMBL2017087
    ZINC000084616669    		 1 C16 H15 N3 O2 S InChI=1S/C16H15N3O2S/c1-2
    0-12-5-10-3-4-19-8-18-15(
    14-7-17-9-22-14)16(19)11(
    10)6-13(12)21-2/h5-9H,3-4
    H2,1-2H3;
    GFIAXSKRRKHJBD-UHFFFAOYSA-N    		 COc1cc2CCn3cnc(c4scnc4)c3c2cc1OC; n1cn4c
    (c1c2scnc2)c3cc(OC)c(OC)cc3CC4; COc1cc2c
    (cc1OC)-c3c(ncn3CC2)c4cncs4    		 8,9-dimethoxy-1-(1,3-thiazol-5-yl)-5,6-dihydroimidazo[5,1-a]isoquinoline
    629
    0JQ
    CHEMBL1956250
    ZINC000059050114    		 2 C24 H30 N4 O3 InChI=1S/C24H30N4O3/c1-15
    -10-16(13-25-23(15)28-8-6
    -17(7-9-28)24(2,3)29)19-1
    4-26-27-20-12-22(31-5)21(
    30-4)11-18(19)20/h10-14,1
    7,29H,6-9H2,1-5H3;
    PPAWFHDEPAUENY-UHFFFAOYSA-N    		 n3cc(c1c2cc(OC)c(OC)cc2nnc1)cc(c3N4CCC(C
    C4)C(O)(C)C)C; Cc1cc(cnc1N2CCC(CC2)C(C)(
    C)O)c3cnnc4c3cc(c(c4)OC)OC; COc1cc2nncc(
    c3cnc(N4CCC(CC4)C(C)(C)O)c(C)c3)c2cc1OC    		 2-{1-[5-(6,7-dimethoxycinnolin-4-yl)-3-methylpyridin-2-yl]piperidin-4-yl}propan-2-ol
    630
    0JR
    CHEMBL3291285
    ZINC000095920988    		 5 C15 H23 N3 O4 InChI=1S/C15H23N3O4/c1-15
    (2,10-19)13(21)14(22)17-7
    -5-12(20)18-9-11-4-3-6-16
    -8-11/h3-4,6,8,13,19,21H,
    5,7,9-10H2,1-2H3,(H,17,22
    )(H,18,20)/t13-/m0/s1;
    VXNNKPMWKMAMDX-ZDUSSCGKSA-N    		 CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCc1cccnc1;
    CC(C)(CO)[C@H](C(=O)NCCC(=O)NCc1cccnc1)
    O; O=C(NCCC(=O)NCc1cccnc1)C(O)C(C)(C)CO;
    CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCc1cccn
    c1; CC(C)(CO)C(C(=O)NCCC(=O)NCc1cccnc1)O    		 (2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}butanamide
    631
    0JS    		 1 C23 H30 Br N5 O2 InChI=1S/C23H30BrN5O2/c1-
    6-7-10-28(13-16-8-9-16)23
    -26-15(3)25-22-20(14(2)27
    -29(22)23)21-18(30-4)11-1
    7(24)12-19(21)31-5/h11-12
    ,16H,6-10,13H2,1-5H3;
    OJLXBYHGJDKGTD-UHFFFAOYSA-N    		 CCCCN(CC1CC1)c2nc(C)nc3n2nc(C)c3c4c(OC)c
    c(Br)cc4OC; CCCCN(CC1CC1)c2nc(nc3n2nc(c3
    c4c(cc(cc4OC)Br)OC)C)C    		 8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N}-butyl-~{N}-(cyclopropylmethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine
    632
    0JT
    ZINC000026441384    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-5(2)
    6(8)3-4-7(9)10/h5-6H,3-4,
    8H2,1-2H3,(H,9,10)/t6-/m1
    /s1;
    HYYFSIISRIDZPM-ZCFIWIBFSA-N    		 CC(C)C(CCC(=O)O)N; CC(C)[C@H](N)CCC(O)=O
    ; CC(C)[C@@H](CCC(=O)O)N; CC(C)[CH](N)CC
    C(O)=O; O=C(O)CCC(N)C(C)C    		 (4R)-4-amino-5-methylhexanoic acid
    633
    0JU    		 0 C5 H11 N3 O InChI=1S/C5H11N3O/c6-3-4(
    7)1-2-5(8)9/h3-4,6H,1-2,7
    H2,(H2,8,9)/b6-3-/t4-/m0/
    s1;
    IBIWXPIHBJDWKY-XVZWPQLSSA-N    		 N[C@@H](CCC(N)=O)C=N; C(CC(=O)N)C(C=N)N;
    [H]/N=C\[C@H](CCC(=O)N)N; O=C(N)CCC(C=[
    N@H])N; N[CH](CCC(N)=O)C=N    		 (4S,5Z)-4-amino-5-iminopentanamide
    634
    0JV
    CHEMBL1958482
    ZINC000073296949    		 2 C31 H43 N3 O9 S InChI=1S/C31H43N3O9S/c1-2
    0(2)17-34(44(38,39)24-12-
    10-22(40-3)11-13-24)18-28
    (35)26(14-21-8-6-5-7-9-21
    )32-31(37)43-23-15-25-27(
    33-30(36)41-4)19-42-29(25
    )16-23/h5-13,20,23,25-29,
    35H,14-19H2,1-4H3,(H,32,3
    7)(H,33,36)/t23-,25-,26+,
    27-,28-,29-/m1/s1;
    XXQYXAWGNBWMGJ-YZGPKJBYSA-N    		 COC(=O)N[CH]1CO[CH]2C[CH](C[CH]12)OC(=O)
    N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)
    (=O)c4ccc(OC)cc4; O=S(=O)(c1ccc(OC)cc1)N
    (CC(C)C)CC(O)C(NC(=O)OC3CC2C(OCC2NC(=O)O
    C)C3)Cc4ccccc4; CC(C)CN(CC(C(Cc1ccccc1)N
    C(=O)OC2CC3C(C2)OCC3NC(=O)OC)O)S(=O)(=O)
    c4ccc(cc4)OC; CC(C)CN(C[C@H]([C@H](Cc1cc
    ccc1)NC(=O)O[C@@H]2C[C@H]3[C@@H](C2)OC[C
    @H]3NC(=O)OC)O)S(=O)(=O)c4ccc(cc4)OC; CO
    C(=O)N[C@@H]1CO[C@@H]2C[C@@H](C[C@H]12)O
    C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C
    )[S](=O)(=O)c4ccc(OC)cc4    		 methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate
    635
    0JW
    ZINC000095921423    		 0 C10 H10 N2 O3 InChI=1S/C10H10N2O3/c11-5
    -7(10(12)15)3-6-1-2-8(13)
    9(14)4-6/h1-4,10,13-15H,1
    2H2/b7-3+/t10-/m1/s1;
    WKXFZYHWQFFWHN-KFEJWOFMSA-N    		 c1cc(c(cc1C=C(C#N)C(N)O)O)O; N[C@H](O)C(
    =C/c1ccc(O)c(O)c1)/C#N; c1cc(c(cc1/C=C(\
    C#N)/[C@H](N)O)O)O; N#C/C(=C\c1cc(O)c(O)
    cc1)C(O)N; N[CH](O)C(=Cc1ccc(O)c(O)c1)C#
    N    		 (2E)-2-[(R)-amino(hydroxy)methyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
    636
    0JX
    CHEMBL145026
    ZINC000100927824    		 4 C4 H10 O8 P2 InChI=1S/C4H10O8P2/c5-3-1
    -2-4-11-14(9,10)12-13(6,7
    )8/h1,3,5H,2,4H2,(H,9,10)
    (H2,6,7,8)/b3-1+;
    YCGPFMCUJHDYHD-HNQUOIGGSA-N    		 C(COP(=O)(O)OP(=O)(O)O)/C=C/O; O=P(O)(O)
    OP(=O)(OCC\C=C\O)O; C(COP(=O)(O)OP(=O)(O
    )O)C=CO; OC=CCCO[P](O)(=O)O[P](O)(O)=O;
    O\C=C\CCO[P](O)(=O)O[P](O)(O)=O    		 (3E)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate
    637
    0JY
    ZINC000000391810    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-7(2,
    3)4-5(8)6(9)10/h5H,4,8H2,
    1-3H3,(H,9,10)/t5-/m0/s1;
    LPBSHGLDBQBSPI-YFKPBYRVSA-N    		 O=C(O)C(N)CC(C)(C)C; CC(C)(C)C[C@@H](C(=
    O)O)N; CC(C)(C)CC(C(=O)O)N; CC(C)(C)C[C@
    H](N)C(O)=O; CC(C)(C)C[CH](N)C(O)=O    		 4-methyl-L-leucine
    638
    0JZ    		 4 C24 H30 N6 O3 Se3 InChI=1S/C24H30N6O3Se3/c1
    -10(2)16-22-25-14(7-34-22
    )20(32)29-18(12(5)6)24-27
    -15(9-36-24)21(33)30-17(1
    1(3)4)23-26-13(8-35-23)19
    (31)28-16/h7-12,16-18H,1-
    6H3,(H,28,31)(H,29,32)(H,
    30,33)/t16-,17-,18-/m1/s1;
    FWRNUSMIPQTUHH-KZNAEPCWSA-N    		 CC(C)C1c2nc(c[se]2)C(=O)NC(c3nc(c[se]3)C
    (=O)NC(c4nc(c[se]4)C(=O)N1)C(C)C)C(C)C;
    O=C3NC(c1[se]cc(n1)C(=O)NC(c4nc(C(=O)NC(
    c2[se]cc3n2)C(C)C)c[se]4)C(C)C)C(C)C; CC
    (C)[C@H]1NC(=O)c2c[se]c(n2)[C@H](NC(=O)c
    3c[se]c(n3)[C@H](NC(=O)c4c[se]c1n4)C(C)C
    )C(C)C; CC(C)[C@@H]1c2nc(c[se]2)C(=O)N[C
    @@H](c3nc(c[se]3)C(=O)N[C@@H](c4nc(c[se]
    4)C(=O)N1)C(C)C)C(C)C; CC(C)[CH]1NC(=O)c
    2c[se]c(n2)[CH](NC(=O)c3c[se]c(n3)[CH](N
    C(=O)c4c[se]c1n4)C(C)C)C(C)C    		 (4R,11R,18R)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione;
    cyclic-tris-(R)-valineselenazole;
    QZ59-RRR
    639
    0K0
    CHEMBL2017998
    ZINC000084635764    		 1 C18 H24 N6 O3 S InChI=1S/C18H24N6O3S/c1-2
    8(26,27)24-14-4-2-3-13(9-
    14)15-11-21-17(19)16(23-1
    5)18(25)22-10-12-5-7-20-8
    -6-12/h2-4,9,11-12,20,24H
    ,5-8,10H2,1H3,(H2,19,21)(
    H,22,25);
    UCJDFWBCXROCMH-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1cccc(c1)c2cnc(c(n2)C(=O)NCC
    3CCNCC3)N; O=S(=O)(Nc1cccc(c1)c3nc(C(=O)
    NCC2CCNCC2)c(nc3)N)C; C[S](=O)(=O)Nc1ccc
    c(c1)c2cnc(N)c(n2)C(=O)NCC3CCNCC3    		 3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide
    640
    0K1    		 1 C25 H28 N6 O2 InChI=1S/C25H28N6O2/c1-31
    -13-19(11-28-31)15-3-2-4-
    16(7-15)20-12-27-23(26)22
    (29-20)24(32)30-21-17-5-1
    4-6-18(21)10-25(33,8-14)9
    -17/h2-4,7,11-14,17-18,21
    ,33H,5-6,8-10H2,1H3,(H2,2
    6,27)(H,30,32)/t14-,17-,1
    8+,21+,25-;
    KADWYJUBGMHRCN-QWOVOEGBSA-N    		 Cn1cc(cn1)c2cccc(c2)c3cnc(c(n3)C(=O)NC4[
    C@@H]5CC6C[C@H]4CC(C5)(C6)O)N; Cn1cc(cn1
    )c2cccc(c2)c3cnc(N)c(n3)C(=O)NC4[C@@H]5C
    C6C[C@H]4CC(O)(C6)C5; Cn1cc(cn1)c2cccc(c
    2)c3cnc(N)c(n3)C(=O)NC4[CH]5CC6C[CH]4CC(
    O)(C6)C5; O=C(NC3C2CC1CC3CC(O)(C1)C2)c6n
    c(c5cc(c4cn(nc4)C)ccc5)cnc6N; Cn1cc(cn1)
    c2cccc(c2)c3cnc(c(n3)C(=O)NC4C5CC6CC4CC(
    C6)(C5)O)N    		 3-amino-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-[(1R,2r,3S,5s,7s)-5-hydroxyadamantan-2-yl]pyrazine-2-carboxamide
    641
    0K2
    ZINC000038159031    		 2 C4 H10 O8 P2 InChI=1S/C4H10O8P2/c5-3-1
    -2-4-11-14(9,10)12-13(6,7
    )8/h3H,1-2,4H2,(H,9,10)(H
    2,6,7,8);
    NNKWBPRTAQVCDC-UHFFFAOYSA-N    		 O[P](O)(=O)O[P](O)(=O)OCCCC=O; O=P(O)(O)
    OP(=O)(OCCCC=O)O; C(CC=O)COP(=O)(O)OP(=O
    )(O)O    		 4-oxobutyl trihydrogen diphosphate
    642
    0K3
    ZINC000098207817    		 2 C40 H67 O4 P InChI=1S/C40H67O4P/c1-33(
    2)17-10-18-34(3)19-11-20-
    35(4)21-12-22-36(5)23-13-
    24-37(6)25-14-26-38(7)27-
    15-28-39(8)29-16-30-40(9)
    31-32-44-45(41,42)43/h17,
    19,21,23,25,27,29,31H,10-
    16,18,20,22,24,26,28,30,3
    2H2,1-9H3,(H2,41,42,43)/b
    34-19-,35-21-,36-23-,37-2
    5-,38-27-,39-29-,40-31-;
    KVTNIWHEHVWGJC-DLTKSLTJSA-N    		 CC(=CCC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/
    C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)O)/C)/C)/
    C)/C)/C)/C)/C)C; CC(=CCCC(=CCCC(=CCCC(=C
    CCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)O)C)C)
    C)C)C)C)C)C; CC(C)=CCCC(/C)=C\CCC(/C)=C\
    CCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CCC(/C)=C\
    CCC(/C)=C\CO[P](O)(O)=O; CC(C)=CCCC(C)=C
    CCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=C
    CCC(C)=CCO[P](O)(O)=O; O=P(OC\C=C(/CC/C=
    C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=
    C(/C)CC/C=C(/C)CC\C=C(/C)C)C)(O)O    		 (2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl dihydrogen phosphate
    643
    0K5
    ZINC000098207818    		 4 C23 H22 N3 O8 P InChI=1S/C23H22N3O8P/c1-1
    4-22(27)19(16(11-24-14)13
    -33-35(30,31)32)12-25-20-
    10-15-9-18(34-17-5-3-2-4-
    6-17)7-8-21(15)26(29)23(2
    0)28/h2-11,25,27,29H,12-1
    3H2,1H3,(H2,30,31,32);
    BVDVCYBTLXSYJB-UHFFFAOYSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3cc(Oc4ccc
    cc4)ccc3N(O)C2=O)c1O; Cc1c(c(c(cn1)COP(=
    O)(O)O)CNC2=Cc3cc(ccc3N(C2=O)O)Oc4ccccc4
    )O; O=P(O)(O)OCc1cnc(c(O)c1CNC4=Cc3c(ccc
    (Oc2ccccc2)c3)N(O)C4=O)C    		 (5-hydroxy-4-{[(1-hydroxy-2-oxo-6-phenoxy-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
    644
    0K6
    CHEMBL2029903
    ZINC000084670590    		 2 C23 H30 N8 O2 InChI=1S/C23H30N8O2/c1-28
    -7-9-30(10-8-28)22(33)19-
    12-16(14-29(19)2)26-23-25
    -13-15-11-18(20(24)32)31(
    21(15)27-23)17-5-3-4-6-17
    /h11-14,17H,3-10H2,1-2H3,
    (H2,24,32)(H,25,26,27);
    CXCXNZWXDOVZBA-UHFFFAOYSA-N    		 O=C(N1CCN(C)CC1)c5cc(Nc3nc2n(c(C(=O)N)cc
    2cn3)C4CCCC4)cn5C; Cn1cc(cc1C(=O)N2CCN(C
    C2)C)Nc3ncc4cc(n(c4n3)C5CCCC5)C(=O)N; CN
    1CCN(CC1)C(=O)c2cc(Nc3ncc4cc(n(C5CCCC5)c
    4n3)C(N)=O)cn2C    		 7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-3-yl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    645
    0K7
    CHEMBL1405779
    ZINC000000168281    		 4 C11 H9 N O2 S InChI=1S/C11H9NO2S/c1-7-2
    -4-8(5-3-7)10-12-9(6-15-1
    0)11(13)14/h2-6H,1H3,(H,1
    3,14);
    MTVWIZYQYPRZGZ-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2scc(n2)C(O)=O; Cc1ccc(cc1)c
    2nc(cs2)C(=O)O; O=C(O)c1nc(sc1)c2ccc(cc2
    )C    		 2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid;
    MO07123
    646
    0K8    		 0 C50 H28 N8 O2 Ru InChI=1S/C26H12N4O2.2C12H
    8N2.Ru/c31-25-13-5-1-2-6-
    14(13)26(32)19-15(25)9-10
    -18-24(19)30-23-17-8-4-12
    -28-21(17)20-16(22(23)29-
    18)7-3-11-27-20;2*1-3-9-5
    -6-10-4-2-8-14-12(10)11(9
    )13-7-1;/h1-12H;2*1-8H;/q
    ;;;+2;
    LEJPQQFNZLHEQD-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)c3ccc4c(c3C2=O)nc5c6c7c8
    c(c5n4)C=CC=[N]8[Ru+2]91([N]7=CC=C6)([N]
    2=CC=Cc3c2c2c(cc3)C=CC=[N]92)[N]2=CC=Cc3
    c2c2c(cc3)C=CC=[N]12; [Ru++].O=C1c2ccccc
    2C(=O)c3c1ccc4nc5c6cccnc6c7ncccc7c5nc34.
    c8cnc9c(c8)ccc%10cccnc9%10.c%11cnc%12c(c
    %11)ccc%13cccnc%12%13    		 Ruthenium bis-(phenanthroline) 12,17-dihydro-naphthodipyridophenazine-12,17-dione;
    Ruthenium polypridyl complex
    647
    0K9
    CHEMBL2181911
    ZINC000043206371    		 3 C33 H44 N4 O4 S InChI=1S/C33H44N4O4S/c1-2
    1(40-5)29(39)37-26(16-22-
    8-6-9-24(14-22)31-34-12-1
    3-42-31)28(38)20-35-27-18
    -33(10-7-11-33)41-30-25(2
    7)15-23(19-36-30)17-32(2,
    3)4/h6,8-9,12-15,19,21,26
    -28,35,38H,7,10-11,16-18,
    20H2,1-5H3,(H,37,39)/t21-
    ,26+,27+,28-/m1/s1;
    IUSARDYWEPUTPN-OZBXUNDUSA-N    		 O=C(NC(C(O)CNC2c3cc(cnc3OC1(CCC1)C2)CC(C
    )(C)C)Cc4cccc(c4)c5nccs5)C(OC)C; CO[CH](
    C)C(=O)N[CH](Cc1cccc(c1)c2sccn2)[CH](O)C
    N[CH]3CC4(CCC4)Oc5ncc(CC(C)(C)C)cc35; C[
    C@H](C(=O)N[C@@H](Cc1cccc(c1)c2nccs2)[C@
    @H](CN[C@H]3CC4(CCC4)Oc5c3cc(cn5)CC(C)(C
    )C)O)OC; CO[C@H](C)C(=O)N[C@@H](Cc1cccc(
    c1)c2sccn2)[C@H](O)CN[C@H]3CC4(CCC4)Oc5n
    cc(CC(C)(C)C)cc35; CC(C(=O)NC(Cc1cccc(c1
    )c2nccs2)C(CNC3CC4(CCC4)Oc5c3cc(cn5)CC(C
    )(C)C)O)OC    		 (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide
    648
    0KA    		 2 Ag Fe3 S4 InChI=1S/Ag.3Fe.4S;
    FVQUTMRPEYETPT-UHFFFAOYSA-N    		 S1[Fe]S[Fe]1.S2[Fe]S[Ag]2; [S]12[Fe]3[S]
    4[Fe]1[S]5[Fe]2[S]3[Ag]45    		 SILVER/IRON/SULFUR CLUSTER
    649
    0KB
    CHEMBL3747183
    ZINC000009305945    		 1 C15 H13 F3 N O5 P InChI=1S/C15H13F3NO5P/c16
    -15(17,18)10-4-3-5-11(8-1
    0)19-14(20)9-24-12-6-1-2-
    7-13(12)25(21,22)23/h1-8H
    ,9H2,(H,19,20)(H2,21,22,2
    3);
    DQWLOEBUOMVYPR-UHFFFAOYSA-N    		 c1ccc(c(c1)OCC(=O)Nc2cccc(c2)C(F)(F)F)P(
    =O)(O)O; FC(F)(F)c1cc(ccc1)NC(=O)COc2ccc
    cc2P(=O)(O)O; O[P](O)(=O)c1ccccc1OCC(=O)
    Nc2cccc(c2)C(F)(F)F    		 [2-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethoxy)phenyl]phosphonic acid
    650
    0KC
    ZINC000009306561    		 1 C13 H18 N O5 P InChI=1S/C13H18NO5P/c15-1
    3(14-10-5-1-2-6-10)9-19-1
    1-7-3-4-8-12(11)20(16,17)
    18/h3-4,7-8,10H,1-2,5-6,9
    H2,(H,14,15)(H2,16,17,18);
    OUYPHOGRFCIRMR-UHFFFAOYSA-N    		 c1ccc(c(c1)OCC(=O)NC2CCCC2)P(=O)(O)O; O[
    P](O)(=O)c1ccccc1OCC(=O)NC2CCCC2; O=C(NC
    1CCCC1)COc2ccccc2P(=O)(O)O    		 {2-[2-(cyclopentylamino)-2-oxoethoxy]phenyl}phosphonic acid
    651
    0KD
    CHEMBL2048674
    ZINC000084655552    		 1 C16 H11 N5 O S InChI=1S/C16H11N5OS/c22-1
    6(19-11-2-1-5-17-8-11)12-
    3-6-18-15-13(12)20-14(21-
    15)10-4-7-23-9-10/h1-9H,(
    H,19,22)(H,18,20,21);
    NMYRPXBRICOTPO-UHFFFAOYSA-N    		 O=C(Nc1cccnc1)c2ccnc3[nH]c(nc23)c4cscc4;
    O=C(Nc1cccnc1)c2c3nc(nc3ncc2)c4ccsc4; c
    1cc(cnc1)NC(=O)c2ccnc3c2nc([nH]3)c4ccsc4    		 N-(pyridin-3-yl)-2-(thiophen-3-yl)-3H-imidazo[4,5-b]pyridine-7-carboxamide
    652
    0KE
    ZINC000098207819    		 4 C18 H20 N3 O8 P InChI=1S/C18H20N3O8P/c1-1
    0-17(22)14(12(7-19-10)9-2
    9-30(25,26)27)8-20-15-5-1
    1-3-4-13(28-2)6-16(11)21(
    24)18(15)23/h3-7,20,22,24
    H,8-9H2,1-2H3,(H2,25,26,2
    7);
    QSKPSFPICSGYQC-UHFFFAOYSA-N    		 O=P(O)(O)OCc1cnc(c(O)c1CNC3=Cc2c(cc(OC)c
    c2)N(O)C3=O)C; COc1ccc2C=C(NCc3c(O)c(C)n
    cc3CO[P](O)(O)=O)C(=O)N(O)c2c1; Cc1c(c(c
    (cn1)COP(=O)(O)O)CNC2=Cc3ccc(cc3N(C2=O)O
    )OC)O    		 (5-hydroxy-4-{[(1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
    653
    0KF
    CHEMBL2348996
    ZINC000095479479    		 1 C22 H21 N7 O3 InChI=1S/C22H21N7O3/c1-13
    -10-17(28(2)26-13)22(31)2
    3-15-4-3-5-16(11-15)32-20
    -9-8-19-24-18(12-29(19)27
    -20)25-21(30)14-6-7-14/h3
    -5,8-12,14H,6-7H2,1-2H3,(
    H,23,31)(H,25,30);
    IFFBOVLYGJAFKB-UHFFFAOYSA-N    		 Cn1nc(C)cc1C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)
    C5CC5)cn4n3)c2; O=C(c1cc(nn1C)C)Nc5cccc(
    Oc2nn3cc(nc3cc2)NC(=O)C4CC4)c5; Cc1cc(n(
    n1)C)C(=O)Nc2cccc(c2)Oc3ccc4nc(cn4n3)NC(
    =O)C5CC5    		 N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
    654
    0KG
    ZINC000013624745    		 1 C14 H20 N O5 P InChI=1S/C14H20NO5P/c16-1
    4(15-11-6-2-1-3-7-11)10-2
    0-12-8-4-5-9-13(12)21(17,
    18)19/h4-5,8-9,11H,1-3,6-
    7,10H2,(H,15,16)(H2,17,18
    ,19);
    BDUNSMHXJWSVKK-UHFFFAOYSA-N    		 c1ccc(c(c1)OCC(=O)NC2CCCCC2)P(=O)(O)O; O
    [P](O)(=O)c1ccccc1OCC(=O)NC2CCCCC2; O=C(
    NC1CCCCC1)COc2ccccc2P(=O)(O)O    		 {2-[2-(cyclohexylamino)-2-oxoethoxy]phenyl}phosphonic acid
    655
    0KH
    CHEMBL3813927
    ZINC000009419536    		 1 C14 H12 Cl2 N O5 P InChI=1S/C14H12Cl2NO5P/c1
    5-9-4-3-5-10(14(9)16)17-1
    3(18)8-22-11-6-1-2-7-12(1
    1)23(19,20)21/h1-7H,8H2,(
    H,17,18)(H2,19,20,21);
    JRORPYPDXOLPLV-UHFFFAOYSA-N    		 O[P](O)(=O)c1ccccc1OCC(=O)Nc2cccc(Cl)c2C
    l; c1ccc(c(c1)OCC(=O)Nc2cccc(c2Cl)Cl)P(=
    O)(O)O; Clc2c(NC(=O)COc1ccccc1P(=O)(O)O)
    cccc2Cl    		 (2-{2-[(2,3-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
    656
    0KI
    CHEMBL5198094    		 4 C14 H14 Cl N O4 InChI=1S/C14H14ClNO4/c1-2
    -7-5-9-8(3-4-11(17)18)13(
    14(19)20)16-12(9)10(15)6-
    7/h5-6,16H,2-4H2,1H3,(H,1
    7,18)(H,19,20);
    OGDRVLRXQXXAKP-UHFFFAOYSA-N    		 CCc1cc2c(c([nH]c2c(c1)Cl)C(=O)O)CCC(=O)O
    ; CCc1cc(Cl)c2[nH]c(C(O)=O)c(CCC(O)=O)c2
    c1    		 7-chloranyl-5-ethyl-3-(3-hydroxy-3-oxopropyl)-1H-indole-2-carboxylic acid
    657
    0KJ
    CHEMBL2165903
    ZINC000095552844    		 2 C28 H36 N4 O6 S2 InChI=1S/C28H36N4O6S2/c1-
    3-19(2)15-32(40(36,37)22-
    10-11-23-26(14-22)39-18-2
    9-23)16-25(33)24(13-20-7-
    5-4-6-8-20)31-28(35)38-17
    -21-9-12-27(34)30-21/h4-8
    ,10-11,14,18-19,21,24-25,
    33H,3,9,12-13,15-17H2,1-2
    H3,(H,30,34)(H,31,35)/t19
    -,21-,24-,25+/m0/s1;
    CNYNOTFCYHOHBF-DFFQVNEFSA-N    		 CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O
    )OC[CH]2CCC(=O)N2)[S](=O)(=O)c3ccc4ncsc4
    c3; CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1cccc
    c1)NC(=O)OC[C@@H]2CCC(=O)N2)[S](=O)(=O)c
    3ccc4ncsc4c3; O=C1NC(CC1)COC(=O)NC(Cc2cc
    ccc2)C(O)CN(CC(C)CC)S(=O)(=O)c3ccc4ncsc4
    c3; CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)
    NC(=O)OC[C@@H]2CCC(=O)N2)O)S(=O)(=O)c3cc
    c4c(c3)scn4; CCC(C)CN(CC(C(Cc1ccccc1)NC(
    =O)OCC2CCC(=O)N2)O)S(=O)(=O)c3ccc4c(c3)s
    cn4    		 [(2S)-5-oxopyrrolidin-2-yl]methyl [(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
    658
    0KK
    CHEMBL291784
    ZINC000029544241    		 2 C16 H15 N3 O InChI=1S/C16H15N3O/c1-19-
    14(20)16(18-15(19)17,12-8
    -4-2-5-9-12)13-10-6-3-7-1
    1-13/h2-11H,1H3,(H2,17,18
    );
    RNWLAFWLSSMCLN-UHFFFAOYSA-N    		 [H]/N=C/1\NC(C(=O)N1C)(c2ccccc2)c3ccccc3
    ; O=C2N(C(=[N@H])NC2(c1ccccc1)c3ccccc3)C
    ; CN1C(=O)C(NC1=N)(c2ccccc2)c3ccccc3; CN
    1C(=N)NC(C1=O)(c2ccccc2)c3ccccc3    		 (2E)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one
    659
    0KL
    ZINC000098207820    		 1 C14 H22 N3 O14 P3 InChI=1S/C14H22N3O14P3/c1
    5-5-3-1-2-4-9-7-17(14(20)
    16-13(9)19)12-6-10(18)11(
    29-12)8-28-33(24,25)31-34
    (26,27)30-32(21,22)23/h7,
    10-12,18H,1,3,5-6,8,15H2,
    (H,24,25)(H,26,27)(H,16,1
    9,20)(H2,21,22,23)/t10-,1
    1+,12+/m0/s1;
    WENDCSLWIXFOST-QJPTWQEYSA-N    		 C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C
    #CCCCN)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O;
    O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O
    )NC(=O)C(C#CCCCN)=C1)CC2O; C1C(C(OC1N2C=
    C(C(=O)NC2=O)C#CCCCN)COP(=O)(O)OP(=O)(O)
    OP(=O)(O)O)O; NCCCC#CC1=CN([CH]2C[CH](O)
    [CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O
    )O2)C(=O)NC1=O; NCCCC#CC1=CN([C@H]2C[C@H
    ](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O
    )(O)=O)O2)C(=O)NC1=O    		 5-(5-aminopent-1-yn-1-yl)-2'-deoxyuridine 5'-(tetrahydrogen triphosphate)
    660
    0KM
    CHEMBL2011981
    ZINC000035859016    		 2 C23 H21 N3 O2 InChI=1S/C23H21N3O2/c1-26
    -21(27)23(25-22(26)24,18-
    10-4-3-5-11-18)19-12-6-8-
    16(14-19)17-9-7-13-20(15-
    17)28-2/h3-15H,1-2H3,(H2,
    24,25)/t23-/m1/s1;
    LRYKHTDVFXMHEH-HSZRJFAPSA-N    		 [H]/N=C/1\N[C@](C(=O)N1C)(c2ccccc2)c3ccc
    c(c3)c4cccc(c4)OC; CN1C(=O)C(NC1=N)(c2cc
    ccc2)c3cccc(c3)c4cccc(c4)OC; O=C3N(C(=[N
    @H])NC3(c2cc(c1cccc(OC)c1)ccc2)c4ccccc4)
    C; COc1cccc(c1)c2cccc(c2)[C@]3(NC(=N)N(C
    )C3=O)c4ccccc4; COc1cccc(c1)c2cccc(c2)[C
    ]3(NC(=N)N(C)C3=O)c4ccccc4    		 (2E,5R)-2-imino-5-(3'-methoxybiphenyl-3-yl)-3-methyl-5-phenylimidazolidin-4-one
    661
    0KN
    CHEMBL2181880
    ZINC000095572350    		 1 C31 H43 N3 O6 InChI=1S/C31H43N3O6/c1-19
    (37-5)28(36)34-23(12-20-7
    -8-26-27(13-20)39-18-38-2
    6)25(35)17-32-24-15-31(9-
    6-10-31)40-29-22(24)11-21
    (16-33-29)14-30(2,3)4/h7-
    8,11,13,16,19,23-25,32,35
    H,6,9-10,12,14-15,17-18H2
    ,1-5H3,(H,34,36)/t19-,23+
    ,24+,25-/m1/s1;
    OMMVFRZSBCRMQD-LJYZBVLISA-N    		 CC(C(=O)NC(Cc1ccc2c(c1)OCO2)C(CNC3CC4(CC
    C4)Oc5c3cc(cn5)CC(C)(C)C)O)OC; C[C@H](C(
    =O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@@H](CN[C@
    H]3CC4(CCC4)Oc5c3cc(cn5)CC(C)(C)C)O)OC;
    CO[C@H](C)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C
    @H](O)CN[C@H]3CC4(CCC4)Oc5ncc(CC(C)(C)C)
    cc35; O=C(NC(Cc2ccc1OCOc1c2)C(O)CNC4c3c(
    ncc(c3)CC(C)(C)C)OC5(C4)CCC5)C(OC)C; CO[
    CH](C)C(=O)N[CH](Cc1ccc2OCOc2c1)[CH](O)C
    N[CH]3CC4(CCC4)Oc5ncc(CC(C)(C)C)cc35    		 (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl]-2-methoxypropanamide;
    (2R)-N-((2S,3R)-1-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-4-((S)-6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridine]-4'-ylamino)butan-2-yl)-2-methoxypropanamide
    662
    0KO
    CHEMBL2165017
    ZINC000095554987    		 1 C21 H27 N9 O3 S InChI=1S/C21H27N9O3S/c1-1
    4-25-20(28-21(22)26-14)17
    -10-15(13-29-6-8-30(9-7-2
    9)34(3,31)32)11-24-19(17)
    27-16-4-5-18(33-2)23-12-1
    6/h4-5,10-12H,6-9,13H2,1-
    3H3,(H,24,27)(H2,22,25,26
    ,28);
    RNTFRUPRTOCGJO-UHFFFAOYSA-N    		 O=S(=O)(N4CCN(Cc2cc(c1nc(nc(n1)N)C)c(nc2
    )Nc3ccc(OC)nc3)CC4)C; Cc1nc(nc(n1)N)c2cc
    (cnc2Nc3ccc(nc3)OC)CN4CCN(CC4)S(=O)(=O)C
    ; COc1ccc(Nc2ncc(CN3CCN(CC3)[S](C)(=O)=O
    )cc2c4nc(C)nc(N)n4)cn1    		 4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfonyl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
    663
    0KP
    CHEMBL2011983
    ZINC000034503925    		 2 C21 H18 N4 O InChI=1S/C21H18N4O/c1-25-
    19(26)21(24-20(25)22,17-9
    -3-2-4-10-17)18-11-5-7-15
    (13-18)16-8-6-12-23-14-16
    /h2-14H,1H3,(H2,22,24)/t2
    1-/m1/s1;
    PNSQCPQDRVOKMA-OAQYLSRUSA-N    		 CN1C(=N)N[C@](C1=O)(c2ccccc2)c3cccc(c3)c
    4cccnc4; [H]/N=C/1\N[C@](C(=O)N1C)(c2ccc
    cc2)c3cccc(c3)c4cccnc4; CN1C(=N)N[C](C1=
    O)(c2ccccc2)c3cccc(c3)c4cccnc4; O=C3N(C(
    =[N@H])NC3(c2cc(c1cccnc1)ccc2)c4ccccc4)C
    ; CN1C(=O)C(NC1=N)(c2ccccc2)c3cccc(c3)c4
    cccnc4    		 (2E,5R)-2-imino-3-methyl-5-phenyl-5-[3-(pyridin-3-yl)phenyl]imidazolidin-4-one
    664
    0KQ
    CHEMBL2011965
    ZINC000035825062    		 2 C18 H17 Cl N4 O InChI=1S/C18H17ClN4O/c1-2
    3-16(24)18(13-5-6-13,22-1
    7(23)20)14-4-2-3-11(7-14)
    12-8-15(19)10-21-9-12/h2-
    4,7-10,13H,5-6H2,1H3,(H2,
    20,22)/t18-/m1/s1;
    SZDQNTKTWBPIBH-GOSISDBHSA-N    		 CN1C(=N)N[C@@](C2CC2)(C1=O)c3cccc(c3)c4c
    ncc(Cl)c4; CN1C(=O)C(NC1=N)(c2cccc(c2)c3
    cc(cnc3)Cl)C4CC4; CN1C(=N)N[C](C2CC2)(C1
    =O)c3cccc(c3)c4cncc(Cl)c4; [H]/N=C/1\N[C
    @@](C(=O)N1C)(c2cccc(c2)c3cc(cnc3)Cl)C4C
    C4; O=C1N(C(=[N@H])NC1(c3cccc(c2cc(Cl)cn
    c2)c3)C4CC4)C    		 (2E,5R)-5-[3-(5-chloropyridin-3-yl)phenyl]-5-cyclopropyl-2-imino-3-methylimidazolidin-4-one
    665
    0KR
    CHEMBL2012070
    ZINC000043206772    		 2 C21 H20 N4 O InChI=1S/C21H20N4O/c1-3-5
    -14-10-16(13-23-12-14)15-
    6-4-7-18(11-15)21(17-8-9-
    17)19(26)25(2)20(22)24-21
    /h4,6-7,10-13,17H,8-9H2,1
    -2H3,(H2,22,24)/t21-/m1/s
    1;
    HORHMTMHXZJNQJ-OAQYLSRUSA-N    		 CC#Cc1cncc(c1)c2cccc(c2)[C@]3(NC(=N)N(C)
    C3=O)C4CC4; [H]/N=C/1\N[C@@](C(=O)N1C)(c
    2cccc(c2)c3cc(cnc3)C#CC)C4CC4; O=C1N(C(=
    [N@H])NC1(c3cccc(c2cc(C#CC)cnc2)c3)C4CC4
    )C; CC#Cc1cncc(c1)c2cccc(c2)[C]3(NC(=N)N
    (C)C3=O)C4CC4; CC#Cc1cc(cnc1)c2cccc(c2)C
    3(C(=O)N(C(=N)N3)C)C4CC4    		 (2E,5R)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1-yn-1-yl)pyridin-3-yl]phenyl}imidazolidin-4-one
    666
    0KS
    CHEMBL203682
    ZINC000001906924    		 2 C16 H13 F6 N O3 S InChI=1S/C16H13F6NO3S/c1-
    23(27(25,26)13-5-3-2-4-6-
    13)12-9-7-11(8-10-12)14(2
    4,15(17,18)19)16(20,21)22
    /h2-10,24H,1H3;
    CNVKZYLQZYULJV-UHFFFAOYSA-N    		 CN(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O
    )(=O)c2ccccc2; O=S(=O)(N(c1ccc(cc1)C(O)(
    C(F)(F)F)C(F)(F)F)C)c2ccccc2; CN(c1ccc(c
    c1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c2c
    cccc2    		 N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
    667
    0KT
    ZINC000084605093    		 2 C22 H23 F3 N2 O4 S InChI=1S/C22H23F3N2O4S/c1
    -26(32(29,30)19-7-4-3-5-8
    -19)18-12-10-17(11-13-18)
    21(28,22(23,24)25)20-9-6-
    14-27(20)15-16-31-2/h3-14
    ,28H,15-16H2,1-2H3/t21-/m
    0/s1;
    YNUCWQDMZHYFEC-NRFANRHFSA-N    		 CN(c1ccc(cc1)C(c2cccn2CCOC)(C(F)(F)F)O)S
    (=O)(=O)c3ccccc3; COCCn1cccc1[C@@](O)(c2
    ccc(cc2)N(C)[S](=O)(=O)c3ccccc3)C(F)(F)F
    ; CN(c1ccc(cc1)[C@](c2cccn2CCOC)(C(F)(F)
    F)O)S(=O)(=O)c3ccccc3; O=S(=O)(c1ccccc1)
    N(c2ccc(cc2)C(O)(c3cccn3CCOC)C(F)(F)F)C;
    COCCn1cccc1[C](O)(c2ccc(cc2)N(C)[S](=O)
    (=O)c3ccccc3)C(F)(F)F    		 N-methyl-N-(4-{(1S)-2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)-1H-pyrrol-2-yl]ethyl}phenyl)benzenesulfonamide
    668
    0KU
    ZINC000084756748    		 2 C19 H23 Cl N4 O3 S InChI=1S/C19H23ClN4O3S/c1
    -11-15(10-25)28-19(22-11)
    16(14-4-2-3-9-21-14)24-18
    (27)17(26)23-13-7-5-12(20
    )6-8-13/h5-8,14,16,21,25H
    ,2-4,9-10H2,1H3,(H,23,26)
    (H,24,27)/t14-,16-/m0/s1;
    XEDSYSDQIUMILN-HOCLYGCPSA-N    		 Cc1c(sc(n1)C(C2CCCCN2)NC(=O)C(=O)Nc3ccc(
    cc3)Cl)CO; Cc1nc(sc1CO)[C@@H](NC(=O)C(=O
    )Nc2ccc(Cl)cc2)[C@@H]3CCCCN3; Cc1c(sc(n1
    )[C@H]([C@@H]2CCCCN2)NC(=O)C(=O)Nc3ccc(c
    c3)Cl)CO; Cc1nc(sc1CO)[CH](NC(=O)C(=O)Nc
    2ccc(Cl)cc2)[CH]3CCCCN3; O=C(NC(c1nc(c(s
    1)CO)C)C2NCCCC2)C(=O)Nc3ccc(Cl)cc3    		 N-(4-chlorophenyl)-N'-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide
    669
    0KV
    CHEMBL141424
    ZINC000003943047    		 2 C23 H34 N6 O5 S InChI=1S/C23H34N6O5S/c24-
    23(25)29-11-4-8-18(13-29)
    12-19(15-30)26-21(31)14-2
    8-10-5-9-20(22(28)32)27-3
    5(33,34)16-17-6-2-1-3-7-1
    7/h1-3,6-7,15,18-20,27H,4
    -5,8-14,16H2,(H3,24,25)(H
    ,26,31)/t18-,19-,20-/m0/s
    1;
    DATYERRDSFNBDN-UFYCRDLUSA-N    		 [H]/N=C(\N)/N1CCC[C@H](C1)C[C@@H](C=O)NC
    (=O)CN2CCC[C@@H](C2=O)NS(=O)(=O)Cc3ccccc
    3; O=C(NC(C=O)CC1CCCN(C(=[N@H])N)C1)CN3C
    (=O)C(NS(=O)(=O)Cc2ccccc2)CCC3; c1ccc(cc
    1)CS(=O)(=O)NC2CCCN(C2=O)CC(=O)NC(CC3CCC
    N(C3)C(=N)N)C=O; NC(=N)N1CCC[CH](C[CH](N
    C(=O)CN2CCC[CH](N[S](=O)(=O)Cc3ccccc3)C2
    =O)C=O)C1; NC(=N)N1CCC[C@@H](C[C@H](NC(=
    O)CN2CCC[C@H](N[S](=O)(=O)Cc3ccccc3)C2=O
    )C=O)C1    		 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide;
    CVS1695
    670
    0KW
    ZINC000084757164    		 2 C20 H25 Cl N4 O3 S InChI=1S/C20H25ClN4O3S/c1
    -12-16(9-11-26)29-20(23-1
    2)17(15-4-2-3-10-22-15)25
    -19(28)18(27)24-14-7-5-13
    (21)6-8-14/h5-8,15,17,22,
    26H,2-4,9-11H2,1H3,(H,24,
    27)(H,25,28)/t15-,17-/m0/
    s1;
    CXKXTRRHRJSSBG-RDJZCZTQSA-N    		 Cc1c(sc(n1)[C@H]([C@@H]2CCCCN2)NC(=O)C(=
    O)Nc3ccc(cc3)Cl)CCO; Cc1nc(sc1CCO)[C@@H]
    (NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]3CCCCN3;
    O=C(NC(c1nc(c(s1)CCO)C)C2NCCCC2)C(=O)Nc
    3ccc(Cl)cc3; Cc1nc(sc1CCO)[CH](NC(=O)C(=
    O)Nc2ccc(Cl)cc2)[CH]3CCCCN3; Cc1c(sc(n1)
    C(C2CCCCN2)NC(=O)C(=O)Nc3ccc(cc3)Cl)CCO    		 N-(4-chlorophenyl)-N'-{(S)-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide
    671
    0KX
    ZINC000032016790    		 87 C9 H17 N4 O12 P3 InChI=1S/C9H17N4O12P3/c10
    -7-1-2-13(9(15)11-7)8-3-5
    (14)6(24-8)4-23-26(16,17)
    12-27(18,19)25-28(20,21)2
    2/h1-2,5-6,8,14H,3-4H2,(H
    2,10,11,15)(H2,20,21,22)(
    H3,12,16,17,18,19)/t5-,6+
    ,8+/m0/s1;
    STYMTWKSQLVXJN-SHYZEUOFSA-N    		 NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P]
    (O)(=O)N[P](O)(=O)O[P](O)(O)=O)O2; NC1=N
    C(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](
    O)(=O)N[P](O)(=O)O[P](O)(O)=O)O2; C1C(C(
    OC1N2C=CC(=NC2=O)N)COP(=O)(NP(=O)(O)OP(=
    O)(O)O)O)O; O=P(O)(O)OP(=O)(O)NP(=O)(O)O
    CC2OC(N1C(=O)N=C(N)C=C1)CC2O; C1[C@@H]([
    C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(NP(=
    O)(O)OP(=O)(O)O)O)O    		 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine
    672
    0KY
    ZINC000043176572    		 7 C10 H14 N4 O2 S InChI=1S/C10H14N4O2S/c1-3
    -16-6(2)4-14-8-7(11-5-12-
    8)9(15)13-10(14)17/h5-6H,
    3-4H2,1-2H3,(H,11,12)(H,1
    3,15,17)/t6-/m1/s1;
    QOTIDWBGIWZLOV-ZCFIWIBFSA-N    		 CCOC(C)CN1c2c(nc[nH]2)C(=O)NC1=S; CCO[C@
    H](C)CN1c2c(nc[nH]2)C(=O)NC1=S; CCO[CH](
    C)CN1C(=S)NC(=O)c2nc[nH]c12; O=C2c1ncnc1
    N(C(=S)N2)CC(OCC)C; CCO[C@H](C)CN1C(=S)N
    C(=O)c2nc[nH]c12    		 3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one
    673
    0KZ
    ZINC000098207821    		 0 C12 H17 N2 O7 P InChI=1S/C12H17N2O7P/c1-6
    -4-14(11(17)13-10(6)16)8-
    2-9(15)12(3-7(8)12)5-21-2
    2(18,19)20/h4,7-9,15H,2-3
    ,5H2,1H3,(H,13,16,17)(H2,
    18,19,20)/t7-,8+,9+,12+/m
    1/s1;
    UGXPFKYDADDXLN-ARHDFHRDSA-N    		 CC1=CN([C@H]2C[C@H](O)[C@]3(CO[P](O)(O)=
    O)C[C@H]23)C(=O)NC1=O; CC1=CN(C(=O)NC1=O
    )[C@H]2C[C@@H](C3([C@@H]2C3)COP(=O)(O)O)
    O; CC1=CN([CH]2C[CH](O)[C]3(CO[P](O)(O)=
    O)C[CH]23)C(=O)NC1=O; O=P(O)(O)OCC32C(C(
    N1C=C(C(=O)NC1=O)C)CC2O)C3; CC1=CN(C(=O)
    NC1=O)C2CC(C3(C2C3)COP(=O)(O)O)O    		 [(1R,2S,4S,5S)-2-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate;
    2'-exo-methanocarba-thymidine monophosphate;
    North-methanocarba-thymidine monophosphate
    674
    0L0
    ZINC000098207822    		 8 C25 H26 N3 O8 P InChI=1S/C25H26N3O8P/c1-1
    5-24(29)20(19(12-26-15)14
    -36-37(32,33)34)13-27-21-
    10-17-9-18(8-16-6-4-3-5-7
    -16)23(35-2)11-22(17)28(3
    1)25(21)30/h3-7,9-12,27,2
    9,31H,8,13-14H2,1-2H3,(H2
    ,32,33,34);
    XUOFFKSMLSNCMV-UHFFFAOYSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(c(cc
    3N(C2=O)O)OC)Cc4ccccc4)O; COc1cc2N(O)C(=
    O)C(=Cc2cc1Cc3ccccc3)NCc4c(O)c(C)ncc4CO[
    P](O)(O)=O; O=P(O)(O)OCc1cnc(c(O)c1CNC4=
    Cc2c(cc(OC)c(c2)Cc3ccccc3)N(O)C4=O)C    		 (4-{[(6-benzyl-1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
    675
    0L1
    CHEMBL1157
    ZINC000001530348    		 7 C6 H10 O4 InChI=1S/C6H10O4/c7-5(8)3
    -1-2-4-6(9)10/h1-4H2,(H,7
    ,8)(H,9,10);
    WNLRTRBMVRJNCN-UHFFFAOYSA-N    		 O=C(O)CCCCC(=O)O; C(CCC(=O)O)CC(=O)O; OC
    (=O)CCCCC(O)=O    		 hexanedioic acid;
    Adipic acid
    676
    0L3
    ZINC000098207823    		 1 C26 H42 N5 O14 P3 InChI=1S/C26H42N5O14P3/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/h16,18,
    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)/t20-,21+,2
    3+/m0/s1;
    JQTQPUSSMXPQMW-QZNHQXDQSA-N    		 c1c(c2c(ncnc2n1C3CC(C(O3)COP(=O)(O)OP(=O
    )(O)OP(=O)(O)O)O)N)C#CCCCNC(=O)CCCCCCCCC
    O; c1c(c2c(ncnc2n1[C@H]3C[C@@H]([C@H](O3
    )COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCC
    CNC(=O)CCCCCCCCCO; 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; Nc1
    ncnc2n(cc(C#CCCCNC(=O)CCCCCCCCCO)c12)[C@
    H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=
    O)O[P](O)(O)=O)O3; O=P(O)(O)OP(=O)(O)OP(
    =O)(O)OCC3OC(n2cc(C#CCCCNC(=O)CCCCCCCCCO
    )c1c(ncnc12)N)CC3O    		 7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    677
    0L4
    ZINC000098207824    		 1 C16 H24 N5 O12 P3 InChI=1S/C16H24N5O12P3/c1
    7-5-3-1-2-4-10-7-21(16-14
    (10)15(18)19-9-20-16)13-6
    -11(22)12(31-13)8-30-35(2
    6,27)33-36(28,29)32-34(23
    ,24)25/h7,9,11-13,22H,1,3
    ,5-6,8,17H2,(H,26,27)(H,2
    8,29)(H2,18,19,20)(H2,23,
    24,25)/t11-,12+,13+/m0/s1;
    MCSGHAFVOBYWGE-YNEHKIRRSA-N    		 NCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P](
    O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c3ncnc(
    N)c13; c1c(c2c(ncnc2n1[C@H]3C[C@@H]([C@H
    ](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C
    #CCCCN; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3O
    C(n2cc(C#CCCCN)c1c(ncnc12)N)CC3O; c1c(c2
    c(ncnc2n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP
    (=O)(O)O)O)N)C#CCCCN; NCCCC#Cc1cn([CH]2C
    [CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](
    O)(O)=O)O2)c3ncnc(N)c13    		 5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    678
    0L5
    ZINC000098207825    		 1 C24 H40 N3 O16 P3 InChI=1S/C24H40N3O16P3/c2
    8-14-10-5-3-1-2-4-8-12-21
    (30)25-13-9-6-7-11-18-16-
    27(24(32)26-23(18)31)22-1
    5-19(29)20(41-22)17-40-45
    (36,37)43-46(38,39)42-44(
    33,34)35/h16,19-20,22,28-
    29H,1-6,8-10,12-15,17H2,(
    H,25,30)(H,36,37)(H,38,39
    )(H,26,31,32)(H2,33,34,35
    )/t19-,20+,22+/m0/s1;
    UGHLPDROZCTFGX-TUNNFDKTSA-N    		 C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C
    #CCCCNC(=O)CCCCCCCCCO)COP(=O)(O)OP(=O)(O
    )OP(=O)(O)O)O; O=P(O)(O)OP(=O)(O)OP(=O)(
    O)OCC2OC(N1C(=O)NC(=O)C(C#CCCCNC(=O)CCCC
    CCCCCO)=C1)CC2O; OCCCCCCCCCC(=O)NCCCC#CC
    1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](
    O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O; OCCCCC
    CCCCC(=O)NCCCC#CC1=CN([C@H]2C[C@H](O)[C@
    @H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)
    O2)C(=O)NC1=O; C1C(C(OC1N2C=C(C(=O)NC2=O
    )C#CCCCNC(=O)CCCCCCCCCO)COP(=O)(O)OP(=O)
    (O)OP(=O)(O)O)O    		 2'-deoxy-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl}uridine 5'-(tetrahydrogen triphosphate)
    679
    0L6
    ZINC000098207826    		 1 C14 H25 N4 O13 P3 InChI=1S/C14H25N4O13P3/c1
    5-5-3-1-2-4-9-7-18(14(20)
    17-13(9)16)12-6-10(19)11(
    29-12)8-28-33(24,25)31-34
    (26,27)30-32(21,22)23/h10
    -12,19H,1,3,5-8,15-16H2,(
    H,17,20)(H,24,25)(H,26,27
    )(H2,21,22,23)/t10-,11+,1
    2+/m0/s1;
    QDKMIMUSGQEUSC-QJPTWQEYSA-N    		 NCCCC#CC1=C(N)NC(=O)N(C1)[CH]2C[CH](O)[C
    H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O
    2; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C
    (=O)NC(=C(C#CCCCN)C1)N)CC2O; C1C(C(OC1N2
    CC(=C(NC2=O)N)C#CCCCN)COP(=O)(O)OP(=O)(O
    )OP(=O)(O)O)O; C1[C@@H]([C@H](O[C@H]1N2C
    C(=C(NC2=O)N)C#CCCCN)COP(=O)(O)OP(=O)(O)
    OP(=O)(O)O)O; NCCCC#CC1=C(N)NC(=O)N(C1)[
    C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)
    (=O)O[P](O)(O)=O)O2    		 5-(5-aminopent-1-yn-1-yl)-2'-deoxycytidine 5'-(tetrahydrogen triphosphate)
    680
    0L7
    ZINC000098207827    		 1 C16 H24 N5 O13 P3 InChI=1S/C16H24N5O13P3/c1
    7-5-3-1-2-4-9-7-21(14-13(
    9)15(23)20-16(18)19-14)12
    -6-10(22)11(32-12)8-31-36
    (27,28)34-37(29,30)33-35(
    24,25)26/h7,10-12,22H,1,3
    ,5-6,8,17H2,(H,27,28)(H,2
    9,30)(H2,24,25,26)(H3,18,
    19,20,23)/t10-,11+,12+/m0
    /s1;
    XIWGGMXHUSVMFH-QJPTWQEYSA-N    		 c1c(c2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)O
    P(=O)(O)O)O)N=C(NC2=O)N)C#CCCCN; O=P(O)(
    O)OP(=O)(O)OP(=O)(O)OCC3OC(n2c1N=C(N)NC(
    =O)c1c(C#CCCCN)c2)CC3O; c1c(c2c(n1[C@H]3
    C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=
    O)(O)O)O)N=C(NC2=O)N)C#CCCCN; NCCCC#Cc1c
    n([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(
    =O)O[P](O)(O)=O)O2)c3N=C(N)NC(=O)c13; NC
    CCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)
    (=O)O[P](O)(=O)O[P](O)(O)=O)O2)c3N=C(N)N
    C(=O)c13    		 2-amino-5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
    681
    0L8
    ZINC000035876270    		 2 C17 H13 Br O3 InChI=1S/C17H13BrO3/c18-1
    6-8-11(9-19)7-15(13-5-6-2
    1-10-13)17(16)12-1-3-14(2
    0)4-2-12/h1-8,10,19-20H,9
    H2;
    VXUYUWOEWFNCIK-UHFFFAOYSA-N    		 c1cc(ccc1c2c(cc(cc2Br)CO)c3ccoc3)O; OCc1
    cc(Br)c(c2ccc(O)cc2)c(c1)c3cocc3; Brc1cc
    (cc(c1c2ccc(O)cc2)c3ccoc3)CO    		 2'-bromo-6'-(furan-3-yl)-4'-(hydroxymethyl)biphenyl-4-ol
    682
    0L9
    CHEMBL3259893    		 2 C19 H15 Br Cl N O3 InChI=1S/C19H15BrClNO3/c1
    -10-16(18(25-2)19(23)24)1
    7(11-3-6-13(21)7-4-11)14-
    9-12(20)5-8-15(14)22-10/h
    3-9,18H,1-2H3,(H,23,24)/t
    18-/m0/s1;
    BNDPDYQQAJUJPY-SFHVURJKSA-N    		 Cc1c(c(c2cc(ccc2n1)Br)c3ccc(cc3)Cl)C(C(=
    O)O)OC; O=C(O)C(OC)c1c(c2cc(Br)ccc2nc1C)
    c3ccc(Cl)cc3; Cc1c(c(c2cc(ccc2n1)Br)c3cc
    c(cc3)Cl)[C@@H](C(=O)O)OC; CO[CH](C(O)=O
    )c1c(C)nc2ccc(Br)cc2c1c3ccc(Cl)cc3; CO[C
    @H](C(O)=O)c1c(C)nc2ccc(Br)cc2c1c3ccc(Cl
    )cc3    		 (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](methoxy)ethanoic acid
    683
    0LA
    CHEMBL2171249
    ZINC000000020235    		 4 C15 H12 Cl N O2 InChI=1S/C15H12ClNO2/c1-8
    (15(18)19)9-2-4-11-12-7-1
    0(16)3-5-13(12)17-14(11)6
    -9/h2-8,17H,1H3,(H,18,19)
    /t8-/m0/s1;
    PUXBGTOOZJQSKH-QMMMGPOBSA-N    		 C[C@@H](c1ccc2c3cc(ccc3[nH]c2c1)Cl)C(=O)
    O; C[CH](C(O)=O)c1ccc2c([nH]c3ccc(Cl)cc2
    3)c1; C[C@H](C(O)=O)c1ccc2c([nH]c3ccc(Cl
    )cc23)c1; CC(c1ccc2c3cc(ccc3[nH]c2c1)Cl)
    C(=O)O; O=C(O)C(c3ccc2c1cc(Cl)ccc1nc2c3)
    C    		 (2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;
    (S)-carprofen
    684
    0LB
    CHEMBL2070936
    ZINC000084689572    		 1 C22 H27 F N4 O2 InChI=1S/C22H27FN4O2/c23-
    16-5-7-17(8-6-16)26-11-13
    -27(14-12-26)21(29)19-4-2
    -1-3-18(19)20(28)25-22(15
    -24)9-10-22/h5-8,18-19H,1
    -4,9-14H2,(H,25,28)/t18-,
    19-/m1/s1;
    GHDIYQHGVKVLJX-RTBURBONSA-N    		 c1cc(ccc1N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]
    3C(=O)NC4(CC4)C#N)F; O=C(N2CCN(c1ccc(F)c
    c1)CC2)C4CCCCC4C(=O)NC3(C#N)CC3; Fc1ccc(
    cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O
    )NC4(CC4)C#N; c1cc(ccc1N2CCN(CC2)C(=O)C3
    CCCCC3C(=O)NC4(CC4)C#N)F; Fc1ccc(cc1)N2C
    CN(CC2)C(=O)[CH]3CCCC[CH]3C(=O)NC4(CC4)C
    #N    		 (1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide
    685
    0LC
    CHEMBL2164678
    ZINC000095556465    		 2 C23 H25 F N4 O2 InChI=1S/C23H25FN4O2/c24-
    14-5-6-19-17(11-14)18-12-
    28(10-7-20(18)26-19)22(30
    )16-4-2-1-3-15(16)21(29)2
    7-23(13-25)8-9-23/h5-6,11
    ,15-16,26H,1-4,7-10,12H2,
    (H,27,29)/t15-,16-/m1/s1;
    HGJTURTZFKNELD-HZPDHXFCSA-N    		 c1cc2c(cc1F)c3c([nH]2)CCN(C3)C(=O)C4CCCC
    C4C(=O)NC5(CC5)C#N; c1cc2c(cc1F)c3c([nH]
    2)CCN(C3)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(
    CC5)C#N; Fc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[
    C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N; Fc1ccc
    2[nH]c3CCN(Cc3c2c1)C(=O)[CH]4CCCC[CH]4C(
    =O)NC5(CC5)C#N; N#CC5(NC(=O)C4CCCCC4C(=O
    )N2Cc1c3c(nc1CC2)ccc(F)c3)CC5    		 (1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide
    686
    0LD
    ZINC000098207829    		 4 C20 H20 N5 O7 P InChI=1S/C20H20N5O7P/c1-1
    2-18(26)16(14(8-21-12)11-
    32-33(29,30)31)9-22-17-7-
    13-10-24(15-5-3-2-4-6-15)
    23-19(13)25(28)20(17)27/h
    2-8,10,22,26,28H,9,11H2,1
    H3,(H2,29,30,31);
    FBCNGBFCTRTRCW-UHFFFAOYSA-N    		 O=P(O)(O)OCc1cnc(c(O)c1CNC3=Cc2cn(nc2N(O
    )C3=O)c4ccccc4)C; Cc1ncc(CO[P](O)(O)=O)c
    (CNC2=Cc3cn(nc3N(O)C2=O)c4ccccc4)c1O; Cc
    1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cn(nc3N(C
    2=O)O)c4ccccc4)O    		 (5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
    687
    0LF
    ZINC000098207830    		 0 C15 H21 N O3 InChI=1S/C15H21NO3/c17-15
    (18)14-10-13(11-16-14)19-
    9-5-4-8-12-6-2-1-3-7-12/h
    1-3,6-7,13-14,16H,4-5,8-1
    1H2,(H,17,18)/t13-,14+/m1
    /s1;
    ZGDRYJSZIBKFTN-KGLIPLIRSA-N    		 c1ccc(cc1)CCCCO[C@@H]2C[C@H](NC2)C(=O)O;
    OC(=O)[CH]1C[CH](CN1)OCCCCc2ccccc2; OC(
    =O)[C@@H]1C[C@H](CN1)OCCCCc2ccccc2; O=C(
    O)C2NCC(OCCCCc1ccccc1)C2; c1ccc(cc1)CCCC
    OC2CC(NC2)C(=O)O    		 (4R)-4-(4-phenylbutoxy)-L-proline
    688
    0LG
    CHEMBL2047040
    ZINC000084758523    		 1 C35 H44 N4 O6 S InChI=1S/C35H44N4O6S/c1-2
    4(2)27-14-10-11-25(17-27)
    21-36-22-33(40)32-23-45-1
    6-9-8-15-31(26-12-6-5-7-1
    3-26)37-34(41)28-18-29(35
    (42)38-32)20-30(19-28)39(
    3)46(4,43)44/h5-14,17-20,
    24,31-33,36,40H,15-16,21-
    23H2,1-4H3,(H,37,41)(H,38
    ,42)/b9-8+/t31-,32-,33+/m
    0/s1;
    XYJDOUBLYLOJJL-YNYOQIOBSA-N    		 CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C\C
    [C@H](NC(=O)c3cc(cc(c3)C(=O)N2)N(C)[S](C
    )(=O)=O)c4ccccc4)c1; O=S(=O)(N(c1cc3cc(c
    1)C(=O)NC(COCC=CCC(c2ccccc2)NC3=O)C(O)CN
    Cc4cccc(c4)C(C)C)C)C; CC(C)c1cccc(c1)CNC
    C(C2COCC=CCC(NC(=O)c3cc(cc(c3)N(C)S(=O)(
    =O)C)C(=O)N2)c4ccccc4)O; CC(C)c1cccc(c1)
    CNC[C@H]([C@@H]2COC/C=C/C[C@H](NC(=O)c3c
    c(cc(c3)N(C)S(=O)(=O)C)C(=O)N2)c4ccccc4)
    O; CC(C)c1cccc(CNC[CH](O)[CH]2COCC=CC[CH
    ](NC(=O)c3cc(cc(c3)C(=O)N2)N(C)[S](C)(=O
    )=O)c4ccccc4)c1    		 N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-methylmethanesulfonamide
    689
    0LH
    ZINC000002022112    		 2 C10 H12 N2 InChI=1S/C10H12N2/c11-6-8
    -12-7-5-9-3-1-2-4-10(9)12
    /h1-5,7H,6,8,11H2;
    BXEFQUSYBZYTAE-UHFFFAOYSA-N    		 NCCn1ccc2ccccc12; c1cccc2c1ccn2CCN; c1cc
    c2c(c1)ccn2CCN    		 2-(1H-indol-1-yl)ethanamine
    690
    0LI
    CHEMBL1171837
    DB08901
    ZINC000036701290    		 28 C29 H27 F3 N6 O InChI=1S/C29H27F3N6O/c1-2
    0-5-6-22(16-21(20)8-10-25
    -18-33-27-4-3-11-34-38(25
    )27)28(39)35-24-9-7-23(26
    (17-24)29(30,31)32)19-37-
    14-12-36(2)13-15-37/h3-7,
    9,11,16-18H,12-15,19H2,1-
    2H3,(H,35,39);
    PHXJVRSECIGDHY-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(c3)C#C
    c4cnc5cccnn45)cc2C(F)(F)F; FC(F)(F)c1cc(
    ccc1CN2CCN(C)CC2)NC(=O)c5cc(C#Cc3cnc4ccc
    nn34)c(cc5)C; Cc1ccc(cc1C#Cc2cnc3n2nccc3
    )C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C    		 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide;
    Ponatinib
    691
    0LJ
    CHEMBL2219814
    ZINC000095556243    		 2 C18 H17 Cl F N5 O2 InChI=1S/C18H17ClFN5O2/c1
    9-12-6-5-10(8-13(12)20)23
    -16(26)17(27)25-15-11-4-2
    -1-3-9(11)7-14(15)24-18(2
    1)22/h1-6,8,14-15H,7H2,(H
    ,23,26)(H,25,27)(H4,21,22
    ,24)/t14-,15-/m1/s1;
    ICNIHLCRBSFIFO-HUUCEWRRSA-N    		 NC(=N)N[CH]1Cc2ccccc2[CH]1NC(=O)C(=O)Nc3
    ccc(Cl)c(F)c3; [H]/N=C(/N)\N[C@@H]1Cc2cc
    ccc2[C@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl; c
    1ccc2c(c1)CC(C2NC(=O)C(=O)Nc3ccc(c(c3)F)
    Cl)NC(=N)N; NC(=N)N[C@@H]1Cc2ccccc2[C@H]
    1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3; Clc1ccc(cc
    1F)NC(=O)C(=O)NC3c2ccccc2CC3NC(=[N@H])N    		 N-[(1R,2R)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
    692
    0LK
    CHEMBL2219813
    ZINC000095556665    		 1 C18 H17 Cl F N5 O2 InChI=1S/C18H17ClFN5O2/c1
    9-12-6-5-10(8-13(12)20)23
    -16(26)17(27)25-15-11-4-2
    -1-3-9(11)7-14(15)24-18(2
    1)22/h1-6,8,14-15H,7H2,(H
    ,23,26)(H,25,27)(H4,21,22
    ,24)/t14-,15-/m0/s1;
    ICNIHLCRBSFIFO-GJZGRUSLSA-N    		 NC(=N)N[CH]1Cc2ccccc2[CH]1NC(=O)C(=O)Nc3
    ccc(Cl)c(F)c3; c1ccc2c(c1)CC(C2NC(=O)C(=
    O)Nc3ccc(c(c3)F)Cl)NC(=N)N; [H]/N=C(\N)/
    N[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc3ccc
    (c(c3)F)Cl; NC(=N)N[C@H]1Cc2ccccc2[C@@H]
    1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3; Clc1ccc(cc
    1F)NC(=O)C(=O)NC3c2ccccc2CC3NC(=[N@H])N    		 N-[(1S,2S)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
    693
    0LL
    CHEMBL2171088
    ZINC000095553306    		 2 C17 H15 Cl F N3 O2 InChI=1S/C17H15ClFN3O2/c1
    8-12-6-5-10(8-13(12)19)21
    -16(23)17(24)22-15-11-4-2
    -1-3-9(11)7-14(15)20/h1-6
    ,8,14-15H,7,20H2,(H,21,23
    )(H,22,24)/t14-,15-/m0/s1;
    SCJMJOCYIDGAMT-GJZGRUSLSA-N    		 Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3N;
    N[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc3cc
    c(Cl)c(F)c3; c1ccc2c(c1)CC(C2NC(=O)C(=O)
    Nc3ccc(c(c3)F)Cl)N; N[CH]1Cc2ccccc2[CH]1
    NC(=O)C(=O)Nc3ccc(Cl)c(F)c3; c1ccc2c(c1)
    C[C@@H]([C@H]2NC(=O)C(=O)Nc3ccc(c(c3)F)C
    l)N    		 N-[(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
    694
    0LM
    CHEMBL1645118
    ZINC000052913585    		 2 C18 H25 Cl F N3 O2 InChI=1S/C18H25ClFN3O2/c1
    -17(2)9-12(10-18(3,4)23(1
    7)5)22-16(25)15(24)21-11-
    6-7-13(19)14(20)8-11/h6-8
    ,12H,9-10H2,1-5H3,(H,21,2
    4)(H,22,25);
    BDBJXDJHRQCGDD-UHFFFAOYSA-N    		 CC1(CC(CC(N1C)(C)C)NC(=O)C(=O)Nc2ccc(c(c
    2)F)Cl)C; Clc1ccc(cc1F)NC(=O)C(=O)NC2CC(
    N(C)C(C)(C)C2)(C)C; CN1C(C)(C)CC(CC1(C)C
    )NC(=O)C(=O)Nc2ccc(Cl)c(F)c2    		 N-(4-chloro-3-fluorophenyl)-N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanediamide
    695
    0LN
    CHEMBL2043027
    ZINC000084727663    		 1 C32 H38 N4 O5 S InChI=1S/C32H38N4O5S/c1-3
    4-15-7-8-16-35(2)42(39,40
    )33-31(37)22-11-13-27-28(
    19-22)36-20-24(32(34)38)1
    7-23-18-25(41-3)12-14-26(
    23)30(36)29(27)21-9-5-4-6
    -10-21/h11-14,17-19,21H,4
    -10,15-16,20H2,1-3H3,(H,3
    3,37);
    LTHKMHZATSPXJT-UHFFFAOYSA-N    		 CN1CCCCN(S(=O)(=O)NC(=O)c2ccc3c(c2)n4c(c
    3C5CCCCC5)-c6ccc(cc6C=C(C4)C1=O)OC)C; CO
    c1ccc2c(C=C3Cn4c5cc(ccc5c(C6CCCCC6)c24)C
    (=O)N[S](=O)(=O)N(C)CCCCN(C)C3=O)c1; O=C
    2C6=Cc1cc(OC)ccc1c4n(c3cc(C(=O)NS(=O)(=O
    )N(C)CCCCN2C)ccc3c4C5CCCCC5)C6    		 13-cyclohexyl-3-methoxy-17,22-dimethyl-7H-10,6-(methanoiminothioiminobutanoiminomethano)indolo[2,1-a][2]benzazepine-14,23-dione 16,16-dioxide
    696
    0LO
    CHEMBL3617324
    ZINC000000159004    		 3 C12 H9 N O2 InChI=1S/C12H9NO2/c14-12(
    15)11-6-10(7-13-8-11)9-4-
    2-1-3-5-9/h1-8H,(H,14,15);
    VKFXHYRIHRTEIV-UHFFFAOYSA-N    		 O=C(O)c2cc(c1ccccc1)cnc2; OC(=O)c1cncc(c
    1)c2ccccc2; c1ccc(cc1)c2cc(cnc2)C(=O)O    		 5-phenylpyridine-3-carboxylic acid
    697
    0LP
    ZINC000095920948    		 1 C20 H25 N O8 InChI=1S/C20H25NO8/c1-11(
    23)21-15-16(25)13(9-5-8-1
    2-6-3-2-4-7-12)18(20(27)2
    8)29-19(15)17(26)14(24)10
    -22/h2-8,14-17,19,22,24-2
    6H,9-10H2,1H3,(H,21,23)(H
    ,27,28)/b8-5+/t14-,15-,16
    +,17+,19-/m1/s1;
    LRXKGKMIXXSWGY-KXNCHKOWSA-N    		 CC(=O)NC1C(C(=C(OC1C(C(CO)O)O)C(=O)O)CC=
    Cc2ccccc2)O; CC(=O)N[C@@H]1[C@@H](O)C(=C
    (O[C@H]1[C@@H](O)[C@H](O)CO)C(O)=O)C/C=C
    /c2ccccc2; CC(=O)N[CH]1[CH](O)C(=C(O[CH]
    1[CH](O)[CH](O)CO)C(O)=O)CC=Cc2ccccc2; C
    C(=O)NC1C(O)C(=C(OC1C(O)C(O)CO)C(O)=O)C[
    C@H]=Cc2ccccc2; CC(=O)N[C@@H]1[C@H](C(=C
    (O[C@H]1[C@H]([C@@H](CO)O)O)C(=O)O)C/C=C
    /c2ccccc2)O    		 5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-phenylprop-2-en-1-yl]-D-glycero-L-altro-non-2-enonic acid;
    5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-phenylprop-2-en-1-yl]-D-glycero-L-altro-non-2-enonic acid
    698
    0LQ
    ZINC000095920838    		 2 C32 H29 N3 O2 InChI=1S/C32H29N3O2/c36-3
    1-32(37)35(30(25-17-9-3-1
    0-18-25)26-19-11-4-12-20-
    26)28-22-33-21-27(28)34(3
    1)29(23-13-5-1-6-14-23)24
    -15-7-2-8-16-24/h1-20,27-
    30,33H,21-22H2/t27-,28-/m
    0/s1;
    YLCOBFHUORVRLI-NSOVKSMOSA-N    		 O=C1C(=O)N(C4CNCC4N1C(c2ccccc2)c3ccccc3)
    C(c5ccccc5)c6ccccc6; c1ccc(cc1)C(c2ccccc
    2)N3C4CNCC4N(C(=O)C3=O)C(c5ccccc5)c6cccc
    c6; O=C1N([C@H]2CNC[C@@H]2N(C(c3ccccc3)c
    4ccccc4)C1=O)C(c5ccccc5)c6ccccc6; c1ccc(
    cc1)C(c2ccccc2)N3[C@H]4CNC[C@@H]4N(C(=O)
    C3=O)C(c5ccccc5)c6ccccc6; O=C1N([CH]2CNC
    [CH]2N(C(c3ccccc3)c4ccccc4)C1=O)C(c5cccc
    c5)c6ccccc6    		 (4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione
    699
    0LR
    CHEMBL2322604
    ZINC000095584120    		 2 C22 H23 N O InChI=1S/C22H23NO/c1-2-7-
    19(8-3-1)21-12-13-23-15-2
    2(21)24-16-17-10-11-18-6-
    4-5-9-20(18)14-17/h1-11,1
    4,21-23H,12-13,15-16H2/t2
    1-,22+/m1/s1;
    CLTKEDPZPCYCIO-YADHBBJMSA-N    		 O(Cc2cc1ccccc1cc2)C4C(c3ccccc3)CCNC4; c1
    ccc(cc1)C2CCNCC2OCc3ccc4ccccc4c3; c1ccc(
    cc1)[C@H]2CCNC[C@@H]2OCc3ccc4ccccc4c3; C
    1C[CH]([CH](CN1)OCc2ccc3ccccc3c2)c4ccccc
    4; C1C[C@@H]([C@H](CN1)OCc2ccc3ccccc3c2)
    c4ccccc4    		 (3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine
    700
    0LS
    CHEMBL2365206
    ZINC000035967279    		 6 C24 H25 Cl N2 InChI=1S/C24H25ClN2/c25-2
    2-11-13-24(14-12-22)27(23
    -9-5-2-6-10-23)18-21-17-2
    6-16-20(21)15-19-7-3-1-4-
    8-19/h1-14,20-21,26H,15-1
    8H2/t20-,21+/m1/s1;
    FCWGSUKXROLTNW-RTWAWAEBSA-N    		 c1ccc(cc1)CC2CNCC2CN(c3ccccc3)c4ccc(cc4)
    Cl; Clc1ccc(cc1)N(C[C@@H]2CNC[C@H]2Cc3cc
    ccc3)c4ccccc4; Clc1ccc(cc1)N(c2ccccc2)CC
    3C(CNC3)Cc4ccccc4; c1ccc(cc1)C[C@@H]2CNC
    [C@H]2CN(c3ccccc3)c4ccc(cc4)Cl; Clc1ccc(
    cc1)N(C[CH]2CNC[CH]2Cc3ccccc3)c4ccccc4    		 N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline
    701
    0LT
    CHEMBL2365004
    ZINC000095585360    		 2 C27 H38 N2 O4 InChI=1S/C27H38N2O4/c1-20
    (2)29(19-24-18-28-17-23(2
    4)15-21-9-6-5-7-10-21)27(
    30)22-11-12-25(32-4)26(16
    -22)33-14-8-13-31-3/h5-7,
    9-12,16,20,23-24,28H,8,13
    -15,17-19H2,1-4H3/t23-,24
    +/m1/s1;
    PHCCFIGNVNPMML-RPWUZVMVSA-N    		 COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H
    ]2Cc3ccccc3)C(C)C; CC(C)N(C[C@@H]1CNC[C@
    H]1Cc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC;
    CC(C)N(CC1CNCC1Cc2ccccc2)C(=O)c3ccc(c(c3
    )OCCCOC)OC; COCCCOc1cc(ccc1OC)C(=O)N(C[C
    H]2CNC[CH]2Cc3ccccc3)C(C)C; O=C(N(C(C)C)
    CC1C(CNC1)Cc2ccccc2)c3ccc(OC)c(OCCCOC)c3    		 N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide
    702
    0LU
    ZINC000095580770    		 2 C20 H23 N O S InChI=1S/C20H23NOS/c22-15
    (14-21-11-5-6-12-21)13-18
    -16-7-1-3-9-19(16)23-20-1
    0-4-2-8-17(18)20/h1-4,7-1
    0,15,18,22H,5-6,11-14H2/t
    15-/m0/s1;
    SJCVUEZFZDNDKT-HNNXBMFYSA-N    		 OC(CN1CCCC1)CC3c4c(Sc2c3cccc2)cccc4; O[C
    @@H](CC1c2ccccc2Sc3ccccc13)CN4CCCC4; c1c
    cc2c(c1)C(c3ccccc3S2)CC(CN4CCCC4)O; c1cc
    c2c(c1)C(c3ccccc3S2)C[C@@H](CN4CCCC4)O;
    O[CH](CC1c2ccccc2Sc3ccccc13)CN4CCCC4    		 (2S)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol
    703
    0LV
    CHEMBL4226715
    ZINC000004271744    		 4 C11 H14 O2 InChI=1S/C11H14O2/c1-11(2
    )6-8-4-3-5-9(7-12)10(8)13
    -11/h3-5,12H,6-7H2,1-2H3;
    LKFXMRFTJVYQMT-UHFFFAOYSA-N    		 CC1(C)Cc2cccc(CO)c2O1; OCc2cccc1c2OC(C1)
    (C)C; CC1(Cc2cccc(c2O1)CO)C    		 (2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol
    704
    0LW
    ZINC000095580771    		 1 C20 H23 N O S InChI=1S/C20H23NOS/c22-15
    (14-21-11-5-6-12-21)13-18
    -16-7-1-3-9-19(16)23-20-1
    0-4-2-8-17(18)20/h1-4,7-1
    0,15,18,22H,5-6,11-14H2/t
    15-/m1/s1;
    SJCVUEZFZDNDKT-OAHLLOKOSA-N    		 O[CH](C[CH]1c2ccccc2Sc3ccccc13)CN4CCCC4;
    OC(CN1CCCC1)CC3c4c(Sc2c3cccc2)cccc4; O[
    C@H](C[C@H]1c2ccccc2Sc3ccccc13)CN4CCCC4;
    c1ccc2c(c1)C(c3ccccc3S2)CC(CN4CCCC4)O;
    c1ccc2c(c1)C(c3ccccc3S2)C[C@H](CN4CCCC4)
    O    		 (2R)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol
    705
    0LX
    CHEMBL1760318
    ZINC000071330007    		 1 C22 H28 F2 N2 O3 InChI=1S/C22H28F2N2O3/c1-
    29-21(17-7-11-20(24)12-8-
    17)14-18(22(27)26-28)4-2-
    3-13-25-15-16-5-9-19(23)1
    0-6-16/h5-12,18,21,25,28H
    ,2-4,13-15H2,1H3,(H,26,27
    )/t18-,21+/m0/s1;
    SZPWYHRMRFNOHH-GHTZIAJQSA-N    		 COC(CC(CCCCNCc1ccc(cc1)F)C(=O)NO)c2ccc(c
    c2)F; CO[CH](C[CH](CCCCNCc1ccc(F)cc1)C(=
    O)NO)c2ccc(F)cc2; CO[C@H](C[C@H](CCCCNCc
    1ccc(F)cc1)C(=O)NO)c2ccc(F)cc2; Fc1ccc(c
    c1)CNCCCCC(C(=O)NO)CC(OC)c2ccc(F)cc2; CO
    [C@H](C[C@H](CCCCNCc1ccc(cc1)F)C(=O)NO)c
    2ccc(cc2)F    		 (2S)-6-[(4-fluorobenzyl)amino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide
    706
    0LY
    CHEMBL594768
    ZINC000003178194    		 3 C17 H24 Br N3 O2 InChI=1S/C17H24BrN3O2/c1-
    16(2)9-13(10-17(3,4)21-16
    )20-15(23)14(22)19-12-7-5
    -11(18)6-8-12/h5-8,13,21H
    ,9-10H2,1-4H3,(H,19,22)(H
    ,20,23);
    QQRFLGRIDNNARB-UHFFFAOYSA-N    		 CC1(CC(CC(N1)(C)C)NC(=O)C(=O)Nc2ccc(cc2)
    Br)C; CC1(C)CC(CC(C)(C)N1)NC(=O)C(=O)Nc2
    ccc(Br)cc2; Brc1ccc(cc1)NC(=O)C(=O)NC2CC
    (NC(C)(C)C2)(C)C    		 N-(4-bromophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide;
    NBD-557
    707
    0LZ
    ZINC000052913619    		 2 C18 H17 Cl F N3 O2 InChI=1S/C18H17ClFN3O2/c1
    9-14-6-5-12(9-15(14)20)23
    -18(25)17(24)22-10-16-13-
    4-2-1-3-11(13)7-8-21-16/h
    1-6,9,16,21H,7-8,10H2,(H,
    22,24)(H,23,25)/t16-/m1/s
    1;
    REQBBGSBIRNOFT-MRXNPFEDSA-N    		 c1ccc2c(c1)CCNC2CNC(=O)C(=O)Nc3ccc(c(c3)
    F)Cl; Fc1cc(NC(=O)C(=O)NC[CH]2NCCc3ccccc
    23)ccc1Cl; Fc1cc(NC(=O)C(=O)NC[C@H]2NCCc
    3ccccc23)ccc1Cl; Clc1ccc(cc1F)NC(=O)C(=O
    )NCC3c2c(cccc2)CCN3; c1ccc2c(c1)CCN[C@@H
    ]2CNC(=O)C(=O)Nc3ccc(c(c3)F)Cl    		 N-(4-chloro-3-fluorophenyl)-N'-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-ylmethyl]ethanediamide
    708
    0M1
    CHEMBL1645270
    ZINC000066263524    		 2 C15 H19 Cl F N3 O4 InChI=1S/C15H19ClFN3O4/c1
    -15(2)23-11(6-18)12(24-15
    )7-19-13(21)14(22)20-8-3-
    4-9(16)10(17)5-8/h3-5,11-
    12H,6-7,18H2,1-2H3,(H,19,
    21)(H,20,22)/t11-,12-/m0/
    s1;
    KUDYRECLZBUMDK-RYUDHWBXSA-N    		 CC1(O[C@H]([C@@H](O1)CNC(=O)C(=O)Nc2ccc(
    c(c2)F)Cl)CN)C; Clc1ccc(cc1F)NC(=O)C(=O)
    NCC2OC(OC2CN)(C)C; CC1(C)O[CH](CN)[CH](C
    NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)O1; CC1(C)O[
    C@@H](CN)[C@H](CNC(=O)C(=O)Nc2ccc(Cl)c(F
    )c2)O1; CC1(OC(C(O1)CNC(=O)C(=O)Nc2ccc(c
    (c2)F)Cl)CN)C    		 N-{[(4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl}-N'-(4-chloro-3-fluorophenyl)ethanediamide
    709
    0M2
    ZINC000095920583    		 2 C19 H20 N2 O InChI=1S/C19H20N2O/c1-13(
    22)10-21-11-16-14-6-2-4-8
    -18(14)20-19-9-5-3-7-15(1
    9)17(16)12-21/h2-9,13,20,
    22H,10-12H2,1H3/t13-/m1/s
    1;
    KUHCFTHIRUPZQC-CYBMUJFWSA-N    		 C[C@H](CN1CC2=C(C1)c3ccccc3Nc4c2cccc4)O;
    C[C@@H](O)CN1CC2=C(C1)c3ccccc3Nc4ccccc2
    4; CC(CN1CC2=C(C1)c3ccccc3Nc4c2cccc4)O;
    C[CH](O)CN1CC2=C(C1)c3ccccc3Nc4ccccc24;
    OC(C)CN4CC2=C(c3c(Nc1ccccc12)cccc3)C4    		 (2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol
    710
    0M3
    CHEMBL2322204
    ZINC000043151992    		 2 C27 H31 N3 O3 S InChI=1S/C27H31N3O3S/c1-2
    0-12-14-25(15-13-20)34(32
    ,33)30-24-16-23(17-28-18-
    24)27(31)29-19-26(21-8-4-
    2-5-9-21)22-10-6-3-7-11-2
    2/h2-15,23-24,26,28,30H,1
    6-19H2,1H3,(H,29,31)/t23-
    ,24+/m0/s1;
    TUYPQRDSHLXMFM-BJKOFHAPSA-N    		 O=S(=O)(NC3CC(C(=O)NCC(c1ccccc1)c2ccccc2
    )CNC3)c4ccc(cc4)C; Cc1ccc(cc1)S(=O)(=O)N
    [C@@H]2C[C@@H](CNC2)C(=O)NCC(c3ccccc3)c4
    ccccc4; Cc1ccc(cc1)[S](=O)(=O)N[C@H]2CNC
    [C@H](C2)C(=O)NCC(c3ccccc3)c4ccccc4; Cc1
    ccc(cc1)[S](=O)(=O)N[CH]2CNC[CH](C2)C(=O
    )NCC(c3ccccc3)c4ccccc4; Cc1ccc(cc1)S(=O)
    (=O)NC2CC(CNC2)C(=O)NCC(c3ccccc3)c4ccccc
    4    		 (3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide
    711
    0M4
    CHEMBL1645255
    ZINC000052913662    		 2 C16 H19 Cl F N3 O2 InChI=1S/C16H19ClFN3O2/c1
    7-12-4-3-11(6-13(12)18)21
    -15(23)14(22)20-9-16-5-1-
    2-10(16)7-19-8-16/h3-4,6,
    10,19H,1-2,5,7-9H2,(H,20,
    22)(H,21,23)/t10-,16+/m1/
    s1;
    BZIHKIJDFGVAIC-HWPZZCPQSA-N    		 c1cc(c(cc1NC(=O)C(=O)NCC23CCCC2CNC3)F)Cl
    ; Fc1cc(NC(=O)C(=O)NC[C]23CCC[CH]2CNC3)c
    cc1Cl; Fc1cc(NC(=O)C(=O)NC[C@@]23CCC[C@@
    H]2CNC3)ccc1Cl; Clc1ccc(cc1F)NC(=O)C(=O)
    NCC32CCCC3CNC2; c1cc(c(cc1NC(=O)C(=O)NC[
    C@@]23CCC[C@@H]2CNC3)F)Cl    		 N-(4-chloro-3-fluorophenyl)-N'-[(3aS,6aS)-hexahydrocyclopenta[c]pyrrol-3a(1H)-ylmethyl]ethanediamide
    712
    0M5    		 2 C16 H19 Cl F N3 O2 InChI=1S/C16H19ClFN3O2/c1
    7-13-4-1-11(7-14(13)18)20
    -16(23)15(22)19-8-10-5-6-
    21(9-10)12-2-3-12/h1,4,7,
    10,12H,2-3,5-6,8-9H2,(H,1
    9,22)(H,20,23)/t10-/m1/s1;
    WJMIBQNZONFNCE-SNVBAGLBSA-N    		 c1cc(c(cc1NC(=O)C(=O)NC[C@H]2CCN(C2)C3CC
    3)F)Cl; Fc1cc(NC(=O)C(=O)NC[CH]2CCN(C2)C
    3CC3)ccc1Cl; c1cc(c(cc1NC(=O)C(=O)NCC2CC
    N(C2)C3CC3)F)Cl; Clc1ccc(cc1F)NC(=O)C(=O
    )NCC3CCN(C2CC2)C3; Fc1cc(NC(=O)C(=O)NC[C
    @H]2CCN(C2)C3CC3)ccc1Cl    		 N-(4-chloro-3-fluorophenyl)-N'-{[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl}ethanediamide
    713
    0M6
    ZINC000024805099    		 1 C17 H27 N3 O3 S InChI=1S/C17H27N3O3S/c1-1
    2(2)10-15(16(23)18-14(11-
    22)8-9-21)20-17(24)19-13-
    6-4-3-5-7-13/h3-7,12,14-1
    5,21-22H,8-11H2,1-2H3,(H,
    18,23)(H2,19,20,24)/t14-,
    15-/m0/s1;
    OXLJDYBAHYSQNA-GJZGRUSLSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](CCO)CO)NC(=S)N
    c1ccccc1; S=C(Nc1ccccc1)NC(C(=O)NC(CCO)C
    O)CC(C)C; CC(C)C[CH](NC(=S)Nc1ccccc1)C(=
    O)N[CH](CO)CCO; CC(C)C[C@H](NC(=S)Nc1ccc
    cc1)C(=O)N[C@H](CO)CCO; CC(C)CC(C(=O)NC(
    CCO)CO)NC(=S)Nc1ccccc1    		 N-[(2S)-1,4-dihydroxybutan-2-yl]-N~2~-(phenylcarbamothioyl)-L-leucinamide;
    SNJ-1715, bound form
    714
    0M7
    CHEMBL409012
    ZINC000029061035    		 1 C7 H19 N O6 P2 InChI=1S/C7H19NO6P2/c1-2-
    3-4-5-8-6-7(15(9,10)11)16
    (12,13)14/h7-8H,2-6H2,1H3
    ,(H2,9,10,11)(H2,12,13,14
    );
    YDYMUJPNPOBLGS-UHFFFAOYSA-N    		 CCCCCNCC(P(=O)(O)O)P(=O)(O)O; O=P(O)(O)C
    (CNCCCCC)P(=O)(O)O; CCCCCNCC([P](O)(O)=O
    )[P](O)(O)=O    		 [2-(pentylamino)ethane-1,1-diyl]bis(phosphonic acid)
    715
    0M8
    CHEMBL261473
    ZINC000036176055    		 1 C9 H23 N O6 P2 InChI=1S/C9H23NO6P2/c1-2-
    3-4-5-6-7-10-8-9(17(11,12
    )13)18(14,15)16/h9-10H,2-
    8H2,1H3,(H2,11,12,13)(H2,
    14,15,16);
    WRMHTOUCTOHPIY-UHFFFAOYSA-N    		 CCCCCCCNCC(P(=O)(O)O)P(=O)(O)O; CCCCCCCN
    CC([P](O)(O)=O)[P](O)(O)=O; O=P(O)(O)C(C
    NCCCCCCC)P(=O)(O)O    		 [2-(heptylamino)ethane-1,1-diyl]bis(phosphonic acid)
    716
    0M9
    CHEMBL408745
    ZINC000029061589    		 3 C5 H15 N O6 P2 InChI=1S/C5H15NO6P2/c1-2-
    3-6-4-5(13(7,8)9)14(10,11
    )12/h5-6H,2-4H2,1H3,(H2,7
    ,8,9)(H2,10,11,12);
    YFFJUBPLIKXHAO-UHFFFAOYSA-N    		 O=P(O)(O)C(CNCCC)P(=O)(O)O; CCCNCC([P](O
    )(O)=O)[P](O)(O)=O; CCCNCC(P(=O)(O)O)P(=
    O)(O)O    		 [2-(propylamino)ethane-1,1-diyl]bis(phosphonic acid)
    717
    0MA
    ZINC000038965466    		 1 C30 H46 O4 InChI=1S/C30H46O4/c1-25(2
    )12-14-30(24(33)34)15-13-
    28(6)18(19(30)16-25)8-9-2
    2-27(5)17-20(31)23(32)26(
    3,4)21(27)10-11-29(22,28)
    7/h8,12,14,19-23,31-32H,9
    -11,13,15-17H2,1-7H3,(H,3
    3,34)/t19-,20+,21-,22+,23
    -,27-,28+,29+,30-/m0/s1;
    WZHVXLHLQLNEQU-LLICELPBSA-N    		 CC1(C[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]
    2(C=C1)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H](
    [C@@H](C5(C)C)O)O)C)C)C; CC1(C)C[CH]2C3=
    CC[CH]4[C]5(C)C[CH](O)[CH](O)C(C)(C)[CH]
    5CC[C]4(C)[C]3(C)CC[C]2(C=C1)C(O)=O; CC1
    (C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O
    )[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(
    C)CC[C@]2(C=C1)C(O)=O; O=C(O)C54C=CC(C)(
    C)CC5C3=CCC1C(CCC2C1(C)CC(O)C(O)C2(C)C)(
    C)C3(C)CC4; CC1(CC2C3=CCC4C(C3(CCC2(C=C1
    )C(=O)O)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)C    		 maslinic acid;
    (2beta,3beta,5beta,18alpha)-2,3-dihydroxyoleana-12,21-dien-28-oic acid
    718
    0MB
    ZINC000000066264    		 4 C13 H16 N4 S InChI=1S/C13H16N4S/c1-2-5
    -11(6-3-1)12-15-13(18-16-
    12)17-9-4-7-14-8-10-17/h1
    -3,5-6,14H,4,7-10H2;
    IENGAZSTLAONAR-UHFFFAOYSA-N    		 n1c(snc1c2ccccc2)N3CCCNCC3; c1ccc(cc1)c2
    nc(sn2)N3CCCNCC3; C1CNCCN(C1)c2snc(n2)c3
    ccccc3    		 1-(3-PHENYL-1,2,4-THIADIAZOL-5-YL)-1,4-DIAZEPANE
    719
    0MC
    CHEMBL2059033
    ZINC000084688457    		 2 C35 H45 N O10 InChI=1S/C35H45NO10/c1-4-
    25-11-5-7-18-35(25,42)32(
    39)33(40)36-19-8-6-13-27(
    36)34(41)46-28(24-10-9-12
    -26(21-24)45-22-31(37)38)
    16-14-23-15-17-29(43-2)30
    (20-23)44-3/h9-10,12,15,1
    7,20-21,25,27-28,42H,4-8,
    11,13-14,16,18-19,22H2,1-
    3H3,(H,37,38)/t25-,27+,28
    -,35+/m1/s1;
    JLRDMSUQFUWACS-XACWCOMZSA-N    		 O=C(C(=O)C1(O)CCCCC1CC)N4C(C(=O)OC(c2ccc
    c(OCC(=O)O)c2)CCc3ccc(OC)c(OC)c3)CCCC4;
    CC[C@@H]1CCCC[C@]1(C(=O)C(=O)N2CCCC[C@H]
    2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4cccc(c
    4)OCC(=O)O)O; CCC1CCCCC1(C(=O)C(=O)N2CCC
    CC2C(=O)OC(CCc3ccc(c(c3)OC)OC)c4cccc(c4)
    OCC(=O)O)O; CC[C@@H]1CCCC[C@@]1(O)C(=O)C
    (=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(OC)c
    (OC)c3)c4cccc(OCC(O)=O)c4; CC[CH]1CCCC[C
    ]1(O)C(=O)C(=O)N2CCCC[CH]2C(=O)O[CH](CCc
    3ccc(OC)c(OC)c3)c4cccc(OCC(O)=O)c4    		 {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
    720
    0MD
    CHEMBL2059034
    ZINC000084672405    		 2 C35 H45 N O10 InChI=1S/C35H45NO10/c1-4-
    25-11-5-7-18-35(25,42)32(
    39)33(40)36-19-8-6-13-27(
    36)34(41)46-28(24-10-9-12
    -26(21-24)45-22-31(37)38)
    16-14-23-15-17-29(43-2)30
    (20-23)44-3/h9-10,12,15,1
    7,20-21,25,27-28,42H,4-8,
    11,13-14,16,18-19,22H2,1-
    3H3,(H,37,38)/t25-,27-,28
    +,35+/m0/s1;
    JLRDMSUQFUWACS-RORDBKJESA-N    		 O=C(C(=O)C1(O)CCCCC1CC)N4C(C(=O)OC(c2ccc
    c(OCC(=O)O)c2)CCc3ccc(OC)c(OC)c3)CCCC4;
    CC[C@H]1CCCC[C@@]1(C(=O)C(=O)N2CCCC[C@H]
    2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4cccc(c
    4)OCC(=O)O)O; CCC1CCCCC1(C(=O)C(=O)N2CCC
    CC2C(=O)OC(CCc3ccc(c(c3)OC)OC)c4cccc(c4)
    OCC(=O)O)O; CC[CH]1CCCC[C]1(O)C(=O)C(=O)
    N2CCCC[CH]2C(=O)O[CH](CCc3ccc(OC)c(OC)c3
    )c4cccc(OCC(O)=O)c4; CC[C@H]1CCCC[C@]1(O
    )C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3c
    cc(OC)c(OC)c3)c4cccc(OCC(O)=O)c4    		 {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
    721
    0ME
    ZINC000095585598    		 2 C20 H22 N2 O2 InChI=1S/C20H22N2O2/c23-2
    0(14-6-5-11-21-12-14)22-1
    3-17-15-7-1-3-9-18(15)24-
    19-10-4-2-8-16(17)19/h1-4
    ,7-10,14,17,21H,5-6,11-13
    H2,(H,22,23)/t14-/m0/s1;
    WUFJDXQJUMCLAA-AWEZNQCLSA-N    		 c1ccc2c(c1)C(c3ccccc3O2)CNC(=O)[C@H]4CCC
    NC4; O=C(NCC1c2ccccc2Oc3ccccc13)[C@H]4CC
    CNC4; O=C(NCC1c2ccccc2Oc3ccccc13)[CH]4CC
    CNC4; c1ccc2c(c1)C(c3ccccc3O2)CNC(=O)C4C
    CCNC4; O=C(NCC2c3c(Oc1c2cccc1)cccc3)C4CC
    CNC4    		 (3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide
    722
    0MF
    ZINC000098207831    		 4 C27 H24 Cl N5 O7 InChI=1S/C27H24ClN5O7/c1-
    16-24(25(30-40-16)17-6-3-
    4-7-22(17)38-2)27(35)32-1
    1-9-31(10-12-32)20-15-19(
    21(33(36)37)14-18(20)28)2
    9-26(34)23-8-5-13-39-23/h
    3-8,13-15H,9-12H2,1-2H3,(
    H,29,34);
    SFVFADOVSFCYBD-UHFFFAOYSA-N    		 COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(
    NC(=O)c5occc5)c(cc4Cl)[N+]([O-])=O; Cc1c
    (c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4cc(c(
    cc4Cl)[N+](=O)[O-])NC(=O)c5ccco5    		 N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]furan-2-carboxamide
    723
    0MG    		 0 C7 H15 N4 O3 InChI=1S/C7H14N4O3/c8-4(5
    (12)6(13)14)2-1-3-11-7(9)
    10/h4H,1-3,8H2,(H,13,14)(
    H4,9,10,11)/p+1/t4-/m0/s1;
    AUQVKRMFIITHQU-BYPYZUCNSA-O    		 N[C@@H](CCCNC(N)=[NH2+])C(=O)C(O)=O; C(C
    [C@@H](C(=O)C(=O)O)N)CNC(=[NH2+])N; O=C(
    C(=O)O)C(N)CCCNC(=[NH2+])\N; N[CH](CCCNC
    (N)=[NH2+])C(=O)C(O)=O; C(CC(C(=O)C(=O)O
    )N)CNC(=[NH2+])N    		 amino{[(4S)-4-amino-5-carboxy-5-oxopentyl]amino}methaniminium
    724
    0MH
    ZINC000098207833    		 4 C27 H24 Cl N5 O6 S InChI=1S/C27H24ClN5O6S/c1
    -16-24(25(30-39-16)17-6-3
    -4-7-22(17)38-2)27(35)32-
    11-9-31(10-12-32)20-15-19
    (21(33(36)37)14-18(20)28)
    29-26(34)23-8-5-13-40-23/
    h3-8,13-15H,9-12H2,1-2H3,
    (H,29,34);
    HDEDVIXSWBFUIT-UHFFFAOYSA-N    		 Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4c
    c(c(cc4Cl)[N+](=O)[O-])NC(=O)c5cccs5; CO
    c1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC
    (=O)c5sccc5)c(cc4Cl)[N+]([O-])=O    		 N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]thiophene-2-carboxamide
    725
    0MI    		 2 C10 H14 N5 O4 InChI=1S/C10H14N5O4/c1-5-
    4-15(10(18)13-9(5)17)8-2-
    6(16)7(19-8)3-12-14-11/h4
    ,6-8,11,16H,2-3H2,1H3,(H,
    13,17,18)/t6-,7+,8+/m0/s1;
    WPGIPVMLNBRRLK-XLPZGREQSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CN=[N]=N)O;
    CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )CN=[N]=N)O; CC1=CN([CH]2C[CH](O)[CH](CN
    =[N]=N)O2)C(=O)NC1=O; CC1=CN([C@H]2C[C@H
    ](O)[C@@H](CN=[N]=N)O2)C(=O)NC1=O    		 1-[(2~{R},4~{S},5~{R})-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
    726
    0MJ
    CHEMBL2322208
    ZINC000036520222    		 2 C27 H29 N3 O4 S InChI=1S/C27H29N3O4S/c1-1
    8-10-12-21(13-11-18)35(32
    ,33)30-20-14-19(15-28-16-
    20)27(31)29-17-24-22-6-2-
    4-8-25(22)34-26-9-5-3-7-2
    3(24)26/h2-13,19-20,24,28
    ,30H,14-17H2,1H3,(H,29,31
    )/t19-,20+/m0/s1;
    SOEKUZSTSXYGKH-VQTJNVASSA-N    		 Cc1ccc(cc1)[S](=O)(=O)N[C@H]2CNC[C@H](C2
    )C(=O)NC[C@H]3c4ccccc4Oc5ccccc35; O=S(=O
    )(c1ccc(cc1)C)NC5CC(C(=O)NCC3c4c(Oc2c3cc
    cc2)cccc4)CNC5; Cc1ccc(cc1)[S](=O)(=O)N[
    CH]2CNC[CH](C2)C(=O)NC[CH]3c4ccccc4Oc5cc
    ccc35; Cc1ccc(cc1)S(=O)(=O)N[C@@H]2C[C@@
    H](CNC2)C(=O)NCC3c4ccccc4Oc5c3cccc5; Cc1
    ccc(cc1)S(=O)(=O)NC2CC(CNC2)C(=O)NCC3c4c
    cccc4Oc5c3cccc5    		 (3S,5R)-5-{[(4-methylphenyl)sulfonyl]amino}-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide
    727
    0MK
    ZINC000004521829    		 18 C5 H10 O5 InChI=1S/C5H10O5/c6-2-1-1
    0-5(9)4(8)3(2)7/h2-9H,1H2
    /t2-,3-,4-,5-/m0/s1;
    SRBFZHDQGSBBOR-FCAWWPLPSA-N    		 C1C(C(C(C(O1)O)O)O)O; C1[C@@H]([C@@H]([C
    @@H]([C@H](O1)O)O)O)O; O[CH]1CO[CH](O)[C
    H](O)[CH]1O; C1(O)C(O)C(O)C(CO1)O; O[C@H
    ]1CO[C@H](O)[C@@H](O)[C@H]1O    		 beta-L-ribopyranose;
    beta-L-ribose;
    L-ribose;
    ribose;
    L-ribopyranose
    728
    0ML
    ZINC000098207834    		 0 C11 H15 I N2 O2 InChI=1S/C11H15IN2O2/c1-7
    (13)10(15)11(16)14-6-8-2-
    4-9(12)5-3-8/h2-5,7,10,15
    H,6,13H2,1H3,(H,14,16)/t7
    -,10-/m0/s1;
    RZRIEDDODBQONL-XVKPBYJWSA-N    		 C[CH](N)[CH](O)C(=O)NCc1ccc(I)cc1; C[C@H
    ](N)[C@H](O)C(=O)NCc1ccc(I)cc1; CC(C(C(=
    O)NCc1ccc(cc1)I)O)N; Ic1ccc(cc1)CNC(=O)C
    (O)C(N)C; C[C@@H]([C@@H](C(=O)NCc1ccc(cc
    1)I)O)N    		 (2S,3S)-3-amino-2-hydroxy-N-(4-iodobenzyl)butanamide
    729
    0MM
    ZINC000098207835    		 4 C20 H17 Cl2 N5 O4 InChI=1S/C20H17Cl2N5O4/c1
    -12-17(18(24-31-12)14-3-2
    -6-23-19(14)22)20(28)26-9
    -7-25(8-10-26)16-5-4-13(2
    7(29)30)11-15(16)21/h2-6,
    11H,7-10H2,1H3;
    OVZFTYKFOMVVNQ-UHFFFAOYSA-N    		 Cc1onc(c2cccnc2Cl)c1C(=O)N3CCN(CC3)c4ccc
    (cc4Cl)[N+]([O-])=O; Cc1c(c(no1)c2cccnc2
    Cl)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O
    -]; [O-][N+](=O)c1ccc(c(Cl)c1)N4CCN(C(=O
    )c3c(onc3c2c(Cl)nccc2)C)CC4    		 [4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-chloropyridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone
    730
    0MN
    CHEMBL2164318    		 1 C22 H18 N2 O3 S InChI=1S/C22H18N2O3S/c1-2
    6-17-5-4-6-18(13-17)27-14
    -21(25)23-16-11-9-15(10-1
    2-16)22-24-19-7-2-3-8-20(
    19)28-22/h2-13H,14H2,1H3,
    (H,23,25);
    FYJKPCFYYJGKDO-UHFFFAOYSA-N    		 COc1cccc(c1)OCC(=O)Nc2ccc(cc2)c3nc4ccccc
    4s3; COc1cccc(OCC(=O)Nc2ccc(cc2)c3sc4ccc
    cc4n3)c1; O=C(Nc3ccc(c1nc2ccccc2s1)cc3)C
    Oc4cccc(OC)c4    		 N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenoxy)acetamide
    731
    0MO
    CHEMBL1229585
    DB06842
    ZINC000002011308    		 3 C15 H22 N2 O3 InChI=1S/C15H22N2O3/c1-3-
    4-7-20-14-9-11(5-6-13(14)
    19-2)8-12-10-16-15(18)17-
    12/h5-6,9,12H,3-4,7-8,10H
    2,1-2H3,(H2,16,17,18)/t12
    -/m1/s1;
    PDMUULPVBYQBBK-GFCCVEGCSA-N    		 CCCCOc1cc(C[CH]2CNC(=O)N2)ccc1OC; CCCCOc
    1cc(C[C@@H]2CNC(=O)N2)ccc1OC; O=C1NCC(N1
    )Cc2cc(OCCCC)c(OC)cc2; CCCCOc1cc(ccc1OC)
    CC2CNC(=O)N2; CCCCOc1cc(ccc1OC)C[C@@H]2C
    NC(=O)N2    		 (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one;
    4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone
    732
    0MP
    CHEMBL2030997
    ZINC000084671119    		 1 C28 H38 F N3 O3 InChI=1S/C28H38FN3O3/c1-1
    8(33)32-23(13-19-6-8-21(2
    9)9-7-19)25(34)17-30-24-1
    5-28(10-5-11-28)35-26-22(
    24)12-20(16-31-26)14-27(2
    ,3)4/h6-9,12,16,23-25,30,
    34H,5,10-11,13-15,17H2,1-
    4H3,(H,32,33)/t23-,24-,25
    +/m0/s1;
    FBJQDUYQPYABBR-CCDWMCETSA-N    		 CC(=O)N[CH](Cc1ccc(F)cc1)[CH](O)CN[CH]2C
    C3(CCC3)Oc4ncc(CC(C)(C)C)cc24; CC(=O)NC(
    Cc1ccc(cc1)F)C(CNC2CC3(CCC3)Oc4c2cc(cn4)
    CC(C)(C)C)O; CC(=O)N[C@@H](Cc1ccc(cc1)F)
    [C@@H](CN[C@H]2CC3(CCC3)Oc4c2cc(cn4)CC(C
    )(C)C)O; CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H
    ](O)CN[C@H]2CC3(CCC3)Oc4ncc(CC(C)(C)C)cc
    24    		 N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide
    733
    0MQ
    CHEMBL261432
    ZINC000001535344    		 1 C8 H19 N O6 P2 InChI=1S/C8H19NO6P2/c10-1
    6(11,12)8(17(13,14)15)6-9
    -7-4-2-1-3-5-7/h7-9H,1-6H
    2,(H2,10,11,12)(H2,13,14,
    15);
    OAHUDYBQKIUBMC-UHFFFAOYSA-N    		 O[P](O)(=O)C(CNC1CCCCC1)[P](O)(O)=O; C1C
    CC(CC1)NCC(P(=O)(O)O)P(=O)(O)O    		 [2-(cyclohexylamino)ethane-1,1-diyl]bisphosphonic acid
    734
    0MR
    ZINC000098207836    		 4 C28 H25 Cl N6 O6 InChI=1S/C28H25ClN6O6/c1-
    17-25(26(32-41-17)18-7-3-
    4-9-24(18)40-2)28(37)34-1
    3-11-33(12-14-34)22-16-21
    (23(35(38)39)15-19(22)29)
    31-27(36)20-8-5-6-10-30-2
    0/h3-10,15-16H,11-14H2,1-
    2H3,(H,31,36);
    QSXDDWUUADOGGK-UHFFFAOYSA-N    		 Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4c
    c(c(cc4Cl)[N+](=O)[O-])NC(=O)c5ccccn5; C
    Oc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(N
    C(=O)c5ccccn5)c(cc4Cl)[N+]([O-])=O    		 N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]pyridine-2-carboxamide
    735
    0MS
    ZINC000095921086    		 4 C21 H20 Br Cl N4 O2 InChI=1S/C21H20BrClN4O2/c
    1-13-11-15(22)12-24-20(13
    )26-7-9-27(10-8-26)21(28)
    18-14(2)29-25-19(18)16-5-
    3-4-6-17(16)23/h3-6,11-12
    H,7-10H2,1-2H3;
    FJRSKYVUWHZUJT-UHFFFAOYSA-N    		 Cc1cc(cnc1N2CCN(CC2)C(=O)c3c(onc3c4ccccc
    4Cl)C)Br; Cc1onc(c2ccccc2Cl)c1C(=O)N3CCN
    (CC3)c4ncc(Br)cc4C    		 [4-(5-bromanyl-3-methyl-pyridin-2-yl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
    736
    0MT
    ZINC000002745892    		 1 C24 H16 N4 O5 InChI=1S/C24H16N4O5/c29-2
    3-21-19(20(25-26-21)14-4-
    2-1-3-5-14)22(15-6-12-18(
    13-7-15)28(32)33)27(23)17
    -10-8-16(9-11-17)24(30)31
    /h1-13,22H,(H,25,26)(H,30
    ,31)/t22-/m1/s1;
    FAPWESYGTXHTQV-JOCHJYFZSA-N    		 OC(=O)c1ccc(cc1)N2[CH](c3ccc(cc3)[N+]([O
    -])=O)c4c([nH]nc4c5ccccc5)C2=O; OC(=O)c1
    ccc(cc1)N2[C@H](c3ccc(cc3)[N+]([O-])=O)c
    4c([nH]nc4c5ccccc5)C2=O; c1ccc(cc1)c2c3c
    ([nH]n2)C(=O)N(C3c4ccc(cc4)[N+](=O)[O-])
    c5ccc(cc5)C(=O)O; c1ccc(cc1)c2c3c([nH]n2
    )C(=O)N([C@@H]3c4ccc(cc4)[N+](=O)[O-])c5
    ccc(cc5)C(=O)O    		 4-[(4R)-4-(4-nitrophenyl)-6-oxidanylidene-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid
    737
    0MU    		 1 C16 H23 N3 O8 S InChI=1S/C16H23N3O8S/c1-8
    (21)27-6-9-7-28-14(19-13(
    9)16(25)26)11(5-20)18-12(
    22)4-2-3-10(17)15(23)24/h
    5,9-11,14H,2-4,6-7,17H2,1
    H3,(H,18,22)(H,23,24)(H,2
    5,26)/t9-,10+,11+,14+/m0/
    s1;
    KPDUYBJZYVMEKK-ICUOPCATSA-N    		 CC(=O)OCC1CS[C@@H](N=C1C(=O)O)[C@@H](C=O
    )NC(=O)CCC[C@H](C(=O)O)N; CC(=O)OC[CH]1C
    S[CH](N=C1C(O)=O)[CH](NC(=O)CCC[CH](N)C(
    O)=O)C=O; CC(=O)OC[C@H]1CS[C@@H](N=C1C(O
    )=O)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C=O;
    CC(=O)OCC1CSC(N=C1C(=O)O)C(C=O)NC(=O)CCC
    C(C(=O)O)N    		 (2R)-5-(acetyloxymethyl)-2-[(1R)-1-[[(5R)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-2-oxidanylidene-ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
    CEPHALOSPORIN C, bound form
    738
    0MV
    CHEMBL479914
    ZINC000013462690    		 2 C18 H15 N3 O2 InChI=1S/C18H15N3O2/c22-1
    7-13-6-2-4-8-15(13)20-18(
    23)16(21-17)9-11-10-19-14
    -7-3-1-5-12(11)14/h1-8,10
    ,16,19H,9H2,(H,20,23)(H,2
    1,22)/t16-/m0/s1;
    AQDZAHJUWYRHGM-INIZCTEOSA-N    		 c1ccc2c(c1)c(c[nH]2)CC3C(=O)Nc4ccccc4C(=
    O)N3; O=C1Nc2ccccc2C(=O)N[CH]1Cc3c[nH]c4
    ccccc34; O=C1Nc2ccccc2C(=O)N[C@H]1Cc3c[n
    H]c4ccccc34; O=C2c1c(cccc1)NC(=O)C(N2)Cc
    4c3ccccc3nc4; c1ccc2c(c1)c(c[nH]2)C[C@H]
    3C(=O)Nc4ccccc4C(=O)N3    		 (3S)-3-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
    739
    0MW
    CHEMBL259192
    ZINC000029060918    		 1 C8 H21 N O6 P2 InChI=1S/C8H21NO6P2/c1-2-
    3-4-5-6-9-7-8(16(10,11)12
    )17(13,14)15/h8-9H,2-7H2,
    1H3,(H2,10,11,12)(H2,13,1
    4,15);
    QDLXIUDMSHZYCG-UHFFFAOYSA-N    		 CCCCCCNCC([P](O)(O)=O)[P](O)(O)=O; O=P(O
    )(O)C(CNCCCCCC)P(=O)(O)O; CCCCCCNCC(P(=O
    )(O)O)P(=O)(O)O    		 [2-(hexylamino)ethane-1,1-diyl]bis(phosphonic acid)
    740
    0MX
    ZINC000095920710    		 1 C24 H17 Cl N4 O4 S InChI=1S/C24H17ClN4O4S/c2
    5-17-3-1-4-19(14-17)34(31
    ,32)29-18-9-6-15(7-10-18)
    16-8-11-21-20(13-16)23(28
    -27-21)26-24(30)22-5-2-12
    -33-22/h1-14,29H,(H2,26,2
    7,28,30);
    LBIIPAPYSBCHHH-UHFFFAOYSA-N    		 Clc1cccc(c1)[S](=O)(=O)Nc2ccc(cc2)c3ccc4
    [nH]nc(NC(=O)c5occc5)c4c3; O=C(Nc3nnc4cc
    c(c2ccc(NS(=O)(=O)c1cccc(Cl)c1)cc2)cc34)
    c5occc5; c1cc(cc(c1)Cl)S(=O)(=O)Nc2ccc(c
    c2)c3ccc4c(c3)c(n[nH]4)NC(=O)c5ccco5    		 N-[5-(4-{[(3-chlorophenyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]furan-2-carboxamide
    741
    0MY
    ZINC000095920709    		 1 C19 H15 Cl N4 O2 S InChI=1S/C19H15ClN4O2S/c2
    0-14-2-1-3-16(11-14)27(25
    ,26)24-15-7-4-12(5-8-15)1
    3-6-9-18-17(10-13)19(21)2
    3-22-18/h1-11,24H,(H3,21,
    22,23);
    AZLVHYHHBLHABI-UHFFFAOYSA-N    		 Nc1n[nH]c2ccc(cc12)c3ccc(N[S](=O)(=O)c4c
    ccc(Cl)c4)cc3; Clc1cccc(c1)S(=O)(=O)Nc4c
    cc(c2cc3c(cc2)nnc3N)cc4; c1cc(cc(c1)Cl)S
    (=O)(=O)Nc2ccc(cc2)c3ccc4c(c3)c(n[nH]4)N    		 N-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-chlorobenzenesulfonamide
    742
    0MZ    		 1 C19 H15 F3 N4 O3 S InChI=1S/C19H15F3N4O3S/c2
    0-19(21,22)12-5-3-6-13(8-
    12)24-16(28)9-15-17(29)25
    -18(30-15)26-23-10-11-4-1
    -2-7-14(11)27/h1-8,10,15,
    27H,9H2,(H,24,28)(H,25,26
    ,29)/b23-10+/t15-/m0/s1;
    OBVIGUGYWMTZGZ-MQEPLNOPSA-N    		 OC1=NC(S[CH]1CC(=O)Nc2cccc(c2)C(F)(F)F)=
    NN=Cc3ccccc3O; O=C(Nc1cc(ccc1)C(F)(F)F)C
    C2SC(/N=C2O)=N\N=C\c3ccccc3O; c1ccc(c(c1
    )/C=N/N=C\2/N=C([C@@H](S2)CC(=O)Nc3cccc(
    c3)C(F)(F)F)O)O; c1ccc(c(c1)C=NN=C2N=C(C
    (S2)CC(=O)Nc3cccc(c3)C(F)(F)F)O)O; OC1=N
    \C(S[C@H]1CC(=O)Nc2cccc(c2)C(F)(F)F)=N\N
    =C\c3ccccc3O    		 2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide
    743
    0N0
    CHEMBL2322207
    ZINC000095584308    		 2 C32 H39 N3 O5 S InChI=1S/C32H39N3O5S/c1-2
    3-13-15-26(16-14-23)41(37
    ,38)35-25-19-24(20-33-21-
    25)31(36)34-22-32(17-7-8-
    18-39-2)27-9-3-5-11-29(27
    )40-30-12-6-4-10-28(30)32
    /h3-6,9-16,24-25,33,35H,7
    -8,17-22H2,1-2H3,(H,34,36
    )/t24-,25+/m0/s1;
    LBPUIWQYAGTBDC-LOSJGSFVSA-N    		 O=S(=O)(c1ccc(cc1)C)NC5CC(C(=O)NCC3(c4c(
    Oc2c3cccc2)cccc4)CCCCOC)CNC5; Cc1ccc(cc1
    )S(=O)(=O)NC2CC(CNC2)C(=O)NCC3(c4ccccc4O
    c5c3cccc5)CCCCOC; COCCCC[C@]1(CNC(=O)[C@
    @H]2CNC[C@@H](C2)N[S](=O)(=O)c3ccc(C)cc3
    )c4ccccc4Oc5ccccc15; Cc1ccc(cc1)S(=O)(=O
    )N[C@@H]2C[C@@H](CNC2)C(=O)NCC3(c4ccccc4
    Oc5c3cccc5)CCCCOC; COCCCC[C]1(CNC(=O)[CH
    ]2CNC[CH](C2)N[S](=O)(=O)c3ccc(C)cc3)c4c
    cccc4Oc5ccccc15    		 (3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide
    744
    0N1
    CHEMBL2047045
    ZINC000084653701    		 1 C34 H41 N3 O4 InChI=1S/C34H41N3O4/c1-23
    (2)27-13-9-10-25(18-27)20
    -35-21-32(38)31-22-41-15-
    8-7-14-30(26-11-5-4-6-12-
    26)36-33(39)28-16-24(3)17
    -29(19-28)34(40)37-31/h4-
    13,16-19,23,30-32,35,38H,
    14-15,20-22H2,1-3H3,(H,36
    ,39)(H,37,40)/b8-7+/t30-,
    31+,32-/m1/s1;
    BEGCWPHKTGGGNN-HOQOQLLYSA-N    		 CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC/C=C/C
    [C@@H](NC(=O)c3cc(C)cc(c3)C(=O)N2)c4cccc
    c4)c1; O=C2c4cc(C(=O)NC(COCC=CCC(c1ccccc
    1)N2)C(O)CNCc3cccc(c3)C(C)C)cc(c4)C; Cc1
    cc2cc(c1)C(=O)NC(COCC=CCC(NC2=O)c3ccccc3
    )C(CNCc4cccc(c4)C(C)C)O; Cc1cc2cc(c1)C(=
    O)N[C@@H](COC/C=C/C[C@@H](NC2=O)c3ccccc3
    )[C@@H](CNCc4cccc(c4)C(C)C)O; CC(C)c1ccc
    c(CNC[CH](O)[CH]2COCC=CC[CH](NC(=O)c3cc(
    C)cc(c3)C(=O)N2)c4ccccc4)c1    		 (4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione
    745
    0N2
    ZINC000098207837    		 1 C16 H27 N3 O13 P2 InChI=1S/C16H27N3O13P2/c1
    -7-5-19(16(23)18-15(7)22)
    12-4-10(20)11(30-12)6-28-
    33(24,25)32-34(26,27)31-1
    3-3-9(17)14(21)8(2)29-13/
    h5,8-14,20-21H,3-4,6,17H2
    ,1-2H3,(H,24,25)(H,26,27)
    (H,18,22,23)/t8-,9+,10+,1
    1-,12-,13-,14+/m1/s1;
    CEQVCLWWGAYCPR-RIBQXPMZSA-N    		 CC1C(C(CC(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(
    O2)N3C=C(C(=O)NC3=O)C)O)N)O; O=C1C(=CN(C
    (=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(
    C(O)C(N)C3)C)O)O)C; C[C@@H]1[C@@H]([C@H]
    (C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C
    @H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N)O;
    C[CH]1O[CH](C[CH](N)[CH]1O)O[P](O)(=O)O
    [P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C
    (=O)NC3=O; C[C@H]1O[C@@H](C[C@H](N)[C@H]
    1O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](
    C[C@@H]2O)N3C=C(C)C(=O)NC3=O    		 (2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate
    746
    0N3
    ZINC000205324584    		 3 C9 H12 B N O6 S InChI=1S/C9H12BNO6S/c12-9
    (13)8-3-1-2-7(4-8)5-18(16
    ,17)11-6-10(14)15/h1-4,11
    ,14-15H,5-6H2,(H,12,13);
    AHCSCYIPIIBZTG-UHFFFAOYSA-N    		 O=S(=O)(NCB(O)O)Cc1cccc(c1)C(=O)O; B(CNS
    (=O)(=O)Cc1cccc(c1)C(=O)O)(O)O; OB(O)CN[
    S](=O)(=O)Cc1cccc(c1)C(O)=O    		 3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid
    747
    0N4
    CHEMBL3613795
    ZINC000205326965    		 2 C8 H10 B N5 O4 S InChI=1S/C8H10BN5O4S/c15-
    9(16)5-10-19(17,18)7-3-1-
    6(2-4-7)8-11-13-14-12-8/h
    1-4,10,15-16H,5H2,(H,11,1
    2,13,14);
    SHNAIZGISNDQJQ-UHFFFAOYSA-N    		 B(CNS(=O)(=O)c1ccc(cc1)c2[nH]nnn2)(O)O;
    O=S(=O)(c2ccc(c1nnnn1)cc2)NCB(O)O; OB(O)
    CN[S](=O)(=O)c1ccc(cc1)c2[nH]nnn2    		 [({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
    748
    0N5
    CHEMBL3343033
    ZINC000095921313    		 1 C22 H18 N4 O3 InChI=1S/C22H18N4O3/c1-29
    -20-11-17-18(12-19(20)27)
    23-13-24-21(17)25-15-7-9-
    16(10-8-15)26-22(28)14-5-
    3-2-4-6-14/h2-13,27H,1H3,
    (H,26,28)(H,23,24,25);
    FRAOYGZBTRQIIP-UHFFFAOYSA-N    		 COc1cc2c(cc1O)ncnc2Nc3ccc(cc3)NC(=O)c4cc
    ccc4; COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3
    )ncnc2cc1O; O=C(c1ccccc1)Nc2ccc(cc2)Nc4n
    cnc3c4cc(OC)c(O)c3    		 N-{4-[(7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide
    749
    0N6
    ZINC000095920699    		 4 C23 H26 N4 O3 S InChI=1S/C23H26N4O3S/c24-
    15-18-5-3-4-17(12-18)13-2
    2(23(28)27-10-1-2-11-27)2
    6-31(29,30)21-7-6-20-16-2
    5-9-8-19(20)14-21/h3-7,12
    ,14,22,25-26H,1-2,8-11,13
    ,16H2/t22-/m1/s1;
    WWKTZMSNGFQJAG-JOCHJYFZSA-N    		 O=C([CH](Cc1cccc(c1)C#N)N[S](=O)(=O)c2cc
    c3CNCCc3c2)N4CCCC4; O=C(N1CCCC1)C(NS(=O)
    (=O)c2cc3c(cc2)CNCC3)Cc4cccc(C#N)c4; O=C
    ([C@@H](Cc1cccc(c1)C#N)N[S](=O)(=O)c2ccc
    3CNCCc3c2)N4CCCC4; c1cc(cc(c1)C#N)C[C@H]
    (C(=O)N2CCCC2)NS(=O)(=O)c3ccc4c(c3)CCNC4
    ; c1cc(cc(c1)C#N)CC(C(=O)N2CCCC2)NS(=O)(
    =O)c3ccc4c(c3)CCNC4    		 (R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
    750
    0N7
    CHEMBL16755
    ZINC000003626195    		 4 C9 H7 N O3 InChI=1S/C9H7NO3/c11-8-5-
    6-3-1-2-4-7(6)9(12)10(8)1
    3/h1-4,13H,5H2;
    ZXAICCBFIBBVAR-UHFFFAOYSA-N    		 c1ccc2c(c1)CC(=O)N(C2=O)O; ON1C(=O)Cc2cc
    ccc2C1=O; O=C2c1c(cccc1)CC(=O)N2O    		 2-hydroxyisoquinoline-1,3(2H,4H)-dione
    751
    0N8
    CHEMBL463590
    ZINC000100970611    		 10 C23 H24 Cl N O4 InChI=1S/C23H24ClNO4/c24-
    19-8-6-17(7-9-19)15-23(21
    (27)14-20(26)22(28)29)10-
    12-25(13-11-23)16-18-4-2-
    1-3-5-18/h1-9,14,26H,10-1
    3,15-16H2,(H,28,29)/b20-1
    4-;
    DGJZJCIAWLMRBY-ZHZULCJRSA-N    		 c1ccc(cc1)CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O
    )C=C(C(=O)O)O; OC(=O)C(O)=CC(=O)C1(CCN(C
    C1)Cc2ccccc2)Cc3ccc(Cl)cc3; c1ccc(cc1)CN
    2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)
    O)\O; O=C(O)C(\O)=C\C(=O)C2(CCN(Cc1ccccc
    1)CC2)Cc3ccc(Cl)cc3; OC(=O)C(/O)=C/C(=O)
    C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3    		 (2Z)-4-[1-benzyl-4-(4-chlorobenzyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid
    752
    0N9
    CHEMBL2040563
    ZINC000084704408    		 3 C9 H8 N4 O4 InChI=1S/C9H8N4O4/c1-13-2
    -4(10-3-13)7-11-5(9(16)17
    )6(14)8(15)12-7/h2-3,14H,
    1H3,(H,16,17)(H,11,12,15);
    OIINGOWTGWVZNY-UHFFFAOYSA-N    		 O=C(O)C=1N=C(NC(=O)C=1O)c2ncn(c2)C; Cn1c
    c(nc1)C2=NC(=C(C(=O)N2)O)C(=O)O; Cn1cnc(
    c1)C2=NC(=C(O)C(=O)N2)C(O)=O    		 5-hydroxy-2-(1-methyl-1H-imidazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid
    753
    0NA
    CHEMBL4094945
    ZINC000207098207    		 2 C7 H9 B N6 O4 S InChI=1S/C7H9BN6O4S/c15-8
    (16)4-10-19(17,18)5-1-2-6
    (9-3-5)7-11-13-14-12-7/h1
    -3,10,15-16H,4H2,(H,11,12
    ,13,14);
    HHNYNQPNDNBATH-UHFFFAOYSA-N    		 OB(O)CN[S](=O)(=O)c1ccc(nc1)c2[nH]nnn2;
    O=S(=O)(c2cnc(c1nnnn1)cc2)NCB(O)O; B(CNS
    (=O)(=O)c1ccc(nc1)c2[nH]nnn2)(O)O    		 [({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)methyl]boronic acid
    754
    0NB
    ZINC000201939061    		 4 C8 H9 B Cl N5 O4 S InChI=1S/C8H9BClN5O4S/c10
    -7-3-5(20(18,19)11-4-9(16
    )17)1-2-6(7)8-12-14-15-13
    -8/h1-3,11,16-17H,4H2,(H,
    12,13,14,15);
    PFJLILKXTJECEF-UHFFFAOYSA-N    		 O=S(=O)(c2cc(Cl)c(c1nnnn1)cc2)NCB(O)O; B
    (CNS(=O)(=O)c1ccc(c(c1)Cl)c2[nH]nnn2)(O)
    O; OB(O)CN[S](=O)(=O)c1ccc(c(Cl)c1)c2[nH
    ]nnn2    		 [({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
    755
    0NC
    ZINC000002560941    		 0 C4 H10 N2 O InChI=1S/C4H10N2O/c1-3(5)
    4(7)6-2/h3H,5H2,1-2H3,(H,
    6,7)/t3-/m0/s1;
    CKQYFZPCICOPMQ-VKHMYHEASA-N    		 CC(C(=O)NC)N; C[C@@H](C(=O)NC)N; CNC(=O)
    [CH](C)N; CNC(=O)[C@H](C)N; O=C(NC)C(N)C    		 N-methyl-L-alaninamide
    756
    0ND
    ZINC000201939142    		 4 C8 H9 B Cl N5 O4 S InChI=1S/C8H9BClN5O4S/c10
    -6-3-5(8-12-14-15-13-8)1-
    2-7(6)20(18,19)11-4-9(16)
    17/h1-3,11,16-17H,4H2,(H,
    12,13,14,15);
    NTFXGXIWMYOTKN-UHFFFAOYSA-N    		 B(CNS(=O)(=O)c1ccc(cc1Cl)c2[nH]nnn2)(O)O
    ; O=S(=O)(c2c(Cl)cc(c1nnnn1)cc2)NCB(O)O;
    OB(O)CN[S](=O)(=O)c1ccc(cc1Cl)c2[nH]nnn
    2    		 [({[2-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
    757
    0NE
    CHEMBL3613796
    ZINC000205326991    		 2 C9 H9 B F3 N5 O4 S InChI=1S/C9H9BF3N5O4S/c11
    -9(12,13)6-3-5(8-15-17-18
    -16-8)1-2-7(6)23(21,22)14
    -4-10(19)20/h1-3,14,19-20
    H,4H2,(H,15,16,17,18);
    KJEUORQIESDSSV-UHFFFAOYSA-N    		 O=S(=O)(c2c(cc(c1nnnn1)cc2)C(F)(F)F)NCB(
    O)O; OB(O)CN[S](=O)(=O)c1ccc(cc1C(F)(F)F
    )c2[nH]nnn2; B(CNS(=O)(=O)c1ccc(cc1C(F)(
    F)F)c2[nH]nnn2)(O)O    		 [({[4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]boronic acid
    758
    0NF
    CHEMBL1614728
    ZINC000064746492    		 2 C29 H29 F3 N4 O3 InChI=1S/C29H29F3N4O3/c1-
    28(2,33)19-13-20(29(30,31
    )32)15-21(14-19)35-27(38)
    17-4-3-16-5-6-22(12-18(16
    )11-17)39-24-9-10-34-26-2
    3(24)7-8-25(37)36-26/h5-6
    ,9-10,12-15,17H,3-4,7-8,1
    1,33H2,1-2H3,(H,35,38)(H,
    34,36,37)/t17-/m0/s1;
    NHVJQLRLGGPUJY-KRWDZBQOSA-N    		 CC(C)(c1cc(cc(c1)NC(=O)C2CCc3ccc(cc3C2)O
    c4ccnc5c4CCC(=O)N5)C(F)(F)F)N; CC(C)(c1c
    c(cc(c1)NC(=O)[C@H]2CCc3ccc(cc3C2)Oc4ccn
    c5c4CCC(=O)N5)C(F)(F)F)N; CC(C)(N)c1cc(N
    C(=O)[C@H]2CCc3ccc(Oc4ccnc5NC(=O)CCc45)c
    c3C2)cc(c1)C(F)(F)F; FC(F)(F)c1cc(cc(c1)
    NC(=O)C5Cc4cc(Oc2ccnc3c2CCC(=O)N3)ccc4CC
    5)C(N)(C)C; CC(C)(N)c1cc(NC(=O)[CH]2CCc3
    ccc(Oc4ccnc5NC(=O)CCc45)cc3C2)cc(c1)C(F)
    (F)F    		 (2S)-N-[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
    759
    0NG    		 4 C2 H7 B Cl N O4 S InChI=1S/C2H7BClNO4S/c4-2
    -10(8,9)5-1-3(6)7/h5-7H,1
    -2H2;
    DYDOICABPAYWAK-UHFFFAOYSA-N    		 B(CNS(=O)(=O)CCl)(O)O; ClCS(=O)(=O)NCB(O
    )O; OB(O)CN[S](=O)(=O)CCl    		 ({[(chloromethyl)sulfonyl]amino}methyl)boronic acid
    760
    0NH
    CHEMBL2152409
    ZINC000095575400    		 8 C15 H19 N5 O2 S InChI=1S/C15H19N5O2S/c1-1
    5(4-7-19(8-5-15)23(2,21)2
    2)20-10-18-12-9-17-14-11(
    13(12)20)3-6-16-14/h3,6,9
    -10H,4-5,7-8H2,1-2H3,(H,1
    6,17);
    NWNODCMQDYQNDW-UHFFFAOYSA-N    		 O=S(=O)(N4CCC(n1c2c3ccnc3ncc2nc1)(CC4)C)
    C; CC1(CCN(CC1)[S](C)(=O)=O)n2cnc3cnc4[n
    H]ccc4c23; CC1(CCN(CC1)S(=O)(=O)C)n2cnc3
    c2c4cc[nH]c4nc3    		 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
    761
    0NI    		 3 C25 H33 N O InChI=1S/C25H33NO/c1-18(2
    )10-8-11-19(3)12-9-13-20(
    4)16-17-22-21(5)26-24-15-
    7-6-14-23(24)25(22)27/h6-
    7,10,12,14-16H,8-9,11,13,
    17H2,1-5H3,(H,26,27)/b19-
    12+,20-16-;
    JHMLNOXMSHURLQ-LULTWYLNSA-N    		 CC1=C(C(=O)c2ccccc2N1)CC=C(C)CC/C=C(\C)/
    CCC=C(C)C; CC(C)=CCCC(/C)=C/CCC(/C)=C\CC
    1=C(C)Nc2ccccc2C1=O; CC1=C(C(=O)c2ccccc2
    N1)CC=C(C)CCC=C(C)CCC=C(C)C; CC(C)=CCCC(
    C)=CCCC(C)=CCC1=C(C)Nc2ccccc2C1=O    		 Aurachin D;
    2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-quinolin-4-one
    762
    0NJ
    CHEMBL508666
    ZINC000013831164    		 1 C14 H10 F N O S InChI=1S/C14H10FNOS/c1-17
    -9-6-7-12-13(8-9)18-14(16
    -12)10-4-2-3-5-11(10)15/h
    2-8H,1H3;
    PPGLEUILAOUYQO-UHFFFAOYSA-N    		 Fc3ccccc3c1nc2ccc(OC)cc2s1; COc1ccc2c(c1
    )sc(n2)c3ccccc3F; COc1ccc2nc(sc2c1)c3ccc
    cc3F    		 2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole
    763
    0NK
    CHEMBL3601554
    ZINC000098207838    		 1 C16 H23 N3 O3 InChI=1S/C16H23N3O3/c1-6-
    10(7-2)19-16-11-8-12(20-3
    )14(21-4)15(22-5)13(11)17
    -9-18-16/h8-10H,6-7H2,1-5
    H3,(H,17,18,19);
    TVJPHOZGPOLRKC-UHFFFAOYSA-N    		 n2c1c(cc(OC)c(OC)c1OC)c(nc2)NC(CC)CC; CC
    C(CC)Nc1c2cc(c(c(c2ncn1)OC)OC)OC; CCC(CC
    )Nc1ncnc2c(OC)c(OC)c(OC)cc12    		 6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine
    764
    0NL
    CHEMBL2152296
    ZINC000095579955    		 2 C18 H23 N5 O2 InChI=1S/C18H23N5O2/c1-18
    (2,3)25-17(24)22-11-4-5-1
    2(8-11)23-10-21-14-9-20-1
    6-13(15(14)23)6-7-19-16/h
    6-7,9-12H,4-5,8H2,1-3H3,(
    H,19,20)(H,22,24)/t11-,12
    -/m1/s1;
    GAVWHEZXKOVIQY-VXGBXAGGSA-N    		 O=C(OC(C)(C)C)NC4CCC(n3cnc2cnc1nccc1c23)
    C4; CC(C)(C)OC(=O)NC1CCC(C1)n2cnc3c2c4cc
    [nH]c4nc3; CC(C)(C)OC(=O)N[CH]1CC[CH](C1
    )n2cnc3cnc4[nH]ccc4c23; CC(C)(C)OC(=O)N[
    C@@H]1CC[C@H](C1)n2cnc3c2c4cc[nH]c4nc3;
    CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C1)n2cnc3c
    nc4[nH]ccc4c23    		 tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate
    765
    0NM
    CHEMBL1161700    		 13 C H N O InChI=1S/CHNO/c2-1-3/h3H;
    XLJMAIOERFSOGZ-UHFFFAOYSA-N    		 OC#N; C(#N)O; N#CO cyanic acid
    766
    0NN
    CHEMBL201945
    ZINC000013679981    		 2 C27 H35 N3 O2 InChI=1S/C27H35N3O2/c31-2
    6(25-12-6-17-30(25)20-22-
    8-2-1-3-9-22)28-15-7-16-2
    9-18-13-27(14-19-29)24-11
    -5-4-10-23(24)21-32-27/h1
    -5,8-11,25H,6-7,12-21H2,(
    H,28,31)/t25-/m1/s1;
    MAKMQGKJURAJEN-RUZDIDTESA-N    		 c1ccc(cc1)CN2CCC[C@@H]2C(=O)NCCCN3CCC4(C
    C3)c5ccccc5CO4; O=C(NCCCN1CCC2(CC1)OCc3c
    cccc23)[CH]4CCCN4Cc5ccccc5; O=C(NCCCN1CC
    C2(CC1)OCc3ccccc23)[C@H]4CCCN4Cc5ccccc5;
    O=C(NCCCN3CCC2(OCc1c2cccc1)CC3)C5N(Cc4c
    cccc4)CCC5; c1ccc(cc1)CN2CCCC2C(=O)NCCCN
    3CCC4(CC3)c5ccccc5CO4    		 1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)propyl]-D-prolinamide
    767
    0NP
    ZINC000098207839    		 1 C9 H11 F N5 O4 InChI=1S/C9H10FN5O4/c10-6
    -7(13-14-11)4(3-16)19-8(6
    )15-2-1-5(17)12-9(15)18/h
    1-2,4,6-8,11,16H,3H2/p+1/
    t4-,6-,7-,8-/m1/s1;
    YRIDFNZYEULFDH-XVFCMESISA-O    		 C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)N=[N+]=N)
    F; C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H](
    [C@H](O2)CO)N=[N+]=N)F; OC[CH]1O[CH]([CH
    ](F)[CH]1N=[N+]=N)N2C=CC(=O)NC2=O; O=C1N
    C(=O)N(C=C1)C2OC(C(\N=[N+]=[N@H])C2F)CO;
    OC[C@H]1O[C@H]([C@H](F)[C@@H]1N=[N+]=N)
    N2C=CC(=O)NC2=O    		 2',3'-dideoxy-2'-fluoro-3'-triaza-1,2-dien-2-ium-1-yluridine
    768
    0NQ
    CHEMBL4065034
    ZINC000103520589    		 2 C24 H37 N4 O6 P S InChI=1S/C24H37N4O6PS/c1-
    9-34-35(31)17-14-15(27-36
    (8,32)33)10-11-16(17)25-2
    1(26-35)18-19(29)20(24(5,
    6)7)28(22(18)30)13-12-23(
    2,3)4/h10-11,14,20,27,29H
    ,9,12-13H2,1-8H3,(H,25,26
    ,31)/t20-,35+/m1/s1;
    FKLYVKZFUGOUQH-GOKJBEJGSA-N    		 CCOP1(=O)c2cc(ccc2NC(=N1)C3=C(C(N(C3=O)C
    CC(C)(C)C)C(C)(C)C)O)NS(=O)(=O)C; O=S(=O
    )(Nc1ccc2c(c1)P(=O)(N=C(N2)C3=C(O)C(N(C3
    =O)CCC(C)(C)C)C(C)(C)C)OCC)C; CCO[P]1(=O
    )N=C(Nc2ccc(N[S](C)(=O)=O)cc12)C3=C(O)[C
    H](N(CCC(C)(C)C)C3=O)C(C)(C)C; CCO[P@@]1
    (=O)c2cc(ccc2NC(=N1)C3=C([C@@H](N(C3=O)C
    CC(C)(C)C)C(C)(C)C)O)NS(=O)(=O)C; CCO[P@
    ]1(=O)N=C(Nc2ccc(N[S](C)(=O)=O)cc12)C3=C
    (O)[C@@H](N(CCC(C)(C)C)C3=O)C(C)(C)C    		 N-{(1S)-3-[(5S)-5-tert-butyl-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1-ethoxy-1-oxido-1,4-dihydro-2,4,1-benzodiazaphosphinin-7-yl}methanesulfonamide;
    IDX375
    769
    0NR
    CHEMBL2152392
    ZINC000101544199    		 1 C34 H34 N4 O4 InChI=1S/C34H34N4O4/c1-42
    -33(41)29-27(30(39)26-8-5
    -13-36-31(26)38(29)25-6-3
    -2-4-7-25)16-20-9-11-22(1
    2-10-20)32(40)37-28-23-14
    -21-15-24(28)19-34(35,17-
    21)18-23/h2-13,21,23-24,2
    8H,14-19,35H2,1H3,(H,37,4
    0)/t21-,23-,24+,28-,34-;
    OVPCOPWFTZDTCI-CJYKQNLHSA-N    		 O=C(NC3C2CC1CC3CC(N)(C1)C2)c4ccc(cc4)CC=
    6C(=O)c5c(nccc5)N(C=6C(=O)OC)c7ccccc7; C
    OC(=O)C1=C(C(=O)c2cccnc2N1c3ccccc3)Cc4cc
    c(cc4)C(=O)NC5C6CC7CC5CC(C7)(C6)N; COC(=
    O)C1=C(C(=O)c2cccnc2N1c3ccccc3)Cc4ccc(cc
    4)C(=O)NC5[C@@H]6CC7C[C@H]5CC(C6)(C7)N;
    COC(=O)C1=C(Cc2ccc(cc2)C(=O)NC3[C@@H]4CC
    5C[C@H]3CC(N)(C5)C4)C(=O)c6cccnc6N1c7ccc
    cc7; COC(=O)C1=C(Cc2ccc(cc2)C(=O)NC3[CH]
    4CC5C[CH]3CC(N)(C5)C4)C(=O)c6cccnc6N1c7c
    cccc7    		 methyl 3-(4-{[(1R,2S,3S,5S,7s)-5-aminotricyclo[3.3.1.1~3,7~]dec-2-yl]carbamoyl}benzyl)-4-oxo-1-phenyl-1,4-dihydro-1,8-naphthyridine-2-carboxylate
    770
    0NS
    CHEMBL2179387
    ZINC000086003193    		 1 C16 H17 N3 O4 S InChI=1S/C16H17N3O4S/c1-1
    9-10-11-9-12(7-8-13(11)17
    -16(19)20)18-24(21,22)15-
    6-4-3-5-14(15)23-2/h3-9,1
    8H,10H2,1-2H3,(H,17,20);
    TXZPMHLMPKIUGK-UHFFFAOYSA-N    		 CN1Cc2cc(ccc2NC1=O)NS(=O)(=O)c3ccccc3OC;
    O=S(=O)(c1ccccc1OC)Nc2ccc3NC(=O)N(Cc3c2
    )C; COc1ccccc1[S](=O)(=O)Nc2ccc3NC(=O)N(
    C)Cc3c2    		 2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide
    771
    0NT
    CHEMBL2152405
    ZINC000095576585    		 2 C21 H28 N6 O InChI=1S/C21H28N6O/c1-14(
    2)26-9-3-4-18(26)21(28)25
    -10-6-15(7-11-25)27-13-24
    -17-12-23-20-16(19(17)27)
    5-8-22-20/h5,8,12-15,18H,
    3-4,6-7,9-11H2,1-2H3,(H,2
    2,23)/t18-/m0/s1;
    XDHQVHVOFHWRNB-SFHVURJKSA-N    		 CC(C)N1CCC[C@H]1C(=O)N2CCC(CC2)n3cnc4c3c
    5cc[nH]c5nc4; O=C(N4CCC(n1c2c3ccnc3ncc2n
    c1)CC4)C5N(C(C)C)CCC5; CC(C)N1CCC[CH]1C(
    =O)N2CC[CH](CC2)n3cnc4cnc5[nH]ccc5c34; C
    C(C)N1CCC[C@H]1C(=O)N2CC[C@@H](CC2)n3cnc
    4cnc5[nH]ccc5c34; CC(C)N1CCCC1C(=O)N2CCC
    (CC2)n3cnc4c3c5cc[nH]c5nc4    		 [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone
    772
    0NU
    CHEMBL2152300
    ZINC000072315838    		 2 C16 H16 N6 O InChI=1S/C16H16N6O/c17-5-
    3-14(23)21-7-1-2-11(9-21)
    22-10-20-13-8-19-16-12(15
    (13)22)4-6-18-16/h4,6,8,1
    0-11H,1-3,7,9H2,(H,18,19)
    /t11-/m1/s1;
    XTKGOBBIBUQFHY-LLVKDONJSA-N    		 O=C(CC#N)N1CCC[CH](C1)n2cnc3cnc4[nH]ccc4
    c23; O=C(CC#N)N1CCC[C@H](C1)n2cnc3cnc4[n
    H]ccc4c23; c1c[nH]c2c1c3c(cn2)ncn3[C@@H]
    4CCCN(C4)C(=O)CC#N; c1c[nH]c2c1c3c(cn2)n
    cn3C4CCCN(C4)C(=O)CC#N; O=C(N4CCCC(n1c2c
    3ccnc3ncc2nc1)C4)CC#N    		 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile
    773
    0NV
    CHEMBL2152305
    ZINC000095574162    		 2 C20 H21 N5 InChI=1S/C20H21N5/c1-2-4-
    15(5-3-1)13-24-10-7-16(8-
    11-24)25-14-23-18-12-22-2
    0-17(19(18)25)6-9-21-20/h
    1-6,9,12,14,16H,7-8,10-11
    ,13H2,(H,21,22);
    WKWXJWGOAKGEEM-UHFFFAOYSA-N    		 C1CN(CCC1n2cnc3cnc4[nH]ccc4c23)Cc5ccccc5
    ; c1ccc(cc1)CN2CCC(CC2)n3cnc4c3c5cc[nH]c
    5nc4; n4c5c(c1c(ncn1C3CCN(Cc2ccccc2)CC3)
    c4)ccn5    		 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
    774
    0NW
    CHEMBL3219079
    ZINC000098207840    		 2 C29 H33 Cl2 N5 O3 S InChI=1S/C29H33Cl2N5O3S/c
    30-23-7-8-25(26(31)18-23)
    21-4-2-6-24(17-21)40(38,3
    9)35-27(16-20-3-1-5-22(15
    -20)28(33)34)29(37)36-13-
    10-19(9-12-32)11-14-36/h1
    -8,15,17-19,27,35H,9-14,1
    6,32H2,(H3,33,34)/t27-/m0
    /s1;
    ZLCINVZAICQINL-MHZLTWQESA-N    		 c1cc(cc(c1)C(=N)N)CC(C(=O)N2CCC(CC2)CCN)
    NS(=O)(=O)c3cccc(c3)c4ccc(cc4Cl)Cl; NCC[
    CH]1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)
    N[S](=O)(=O)c3cccc(c3)c4ccc(Cl)cc4Cl; [H
    ]/N=C(\c1cccc(c1)C[C@@H](C(=O)N2CCC(CC2)
    CCN)NS(=O)(=O)c3cccc(c3)c4ccc(cc4Cl)Cl)/
    N; NCC[C@@H]1CCN(CC1)C(=O)[C@H](Cc2cccc(
    c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(Cl
    )cc4Cl; O=C(N1CCC(CCN)CC1)C(NS(=O)(=O)c3
    cc(c2ccc(Cl)cc2Cl)ccc3)Cc4cccc(C(=[N@H])
    N)c4    		 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide
    775
    0NX
    CHEMBL4741008
    ZINC000001394131    		 5 C10 H9 N O2 InChI=1S/C10H9NO2/c12-7-9
    -6-10(13-11-9)8-4-2-1-3-5
    -8/h1-6,12H,7H2;
    BPAFLGGUEBMWRN-UHFFFAOYSA-N    		 OCc2noc(c1ccccc1)c2; c1ccc(cc1)c2cc(no2)
    CO; OCc1cc(on1)c2ccccc2    		 (5-phenyl-1,2-oxazol-3-yl)methanol
    776
    0NY
    CHEMBL4128481
    ZINC000098207841    		 2 C17 H21 N5 O2 InChI=1S/C17H21N5O2/c1-10
    (7-12-8-11(2)21-22-12)20-
    17-13-5-6-14(23-3)16(24-4
    )15(13)18-9-19-17/h5-6,8-
    10H,7H2,1-4H3,(H,21,22)(H
    ,18,19,20)/t10-/m0/s1;
    JTROLECZHRVLFM-JTQLQIEISA-N    		 COc1ccc2c(N[C@@H](C)Cc3[nH]nc(C)c3)ncnc2
    c1OC; O(c3ccc2c(ncnc2NC(Cc1cc(nn1)C)C)c3
    OC)C; Cc1cc([nH]n1)C[C@H](C)Nc2c3ccc(c(c
    3ncn2)OC)OC; COc1ccc2c(N[CH](C)Cc3[nH]nc
    (C)c3)ncnc2c1OC; Cc1cc([nH]n1)CC(C)Nc2c3
    ccc(c(c3ncn2)OC)OC    		 7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine
    777
    0NZ
    DB02604
    ZINC000004097096    		 4 C6 H13 O8 P InChI=1S/C6H13O8P/c7-3-1-
    5(8)14-4(6(3)9)2-13-15(10
    ,11)12/h3-9H,1-2H2,(H2,10
    ,11,12)/t3-,4-,5-,6+/m1/s
    1;
    UQJFZAAGZAYVKZ-KAZBKCHUSA-N    		 O[CH]1C[CH](O)[CH](O)[CH](CO[P](O)(O)=O)
    O1; O[C@H]1C[C@@H](O)[C@H](O)[C@@H](CO[P
    ](O)(O)=O)O1; O=P(O)(O)OCC1OC(O)CC(O)C1O
    ; C1[C@H]([C@@H]([C@H](O[C@H]1O)COP(=O)(
    O)O)O)O; C1C(C(C(OC1O)COP(=O)(O)O)O)O    		 2-deoxy-6-O-phosphono-beta-D-glucopyranose;
    2-deoxy-6-O-phosphono-beta-D-arabino-hexopyranose;
    2-deoxy-beta-D-glucopyranose 6-phosphate;
    2-deoxy-6-O-phosphono-beta-D-glucose;
    2-deoxy-6-O-phosphono-D-glucose;
    2-deoxy-6-O-phosphono-glucose
    778
    0O0    		 1 C23 H22 N4 O4 InChI=1S/C23H22N4O4/c1-12
    -8-6-7-9-16(12)27-22(30)1
    8-13(2)15(10-11-17(18)25(
    4)23(27)31)20(28)19-14(3)
    24-26(5)21(19)29/h6-11,29
    H,1-5H3;
    YKHYFGVAUPZAFT-UHFFFAOYSA-N    		 Cc1ccccc1N2C(=O)c3c(c(ccc3N(C2=O)C)C(=O)
    c4c(nn(c4O)C)C)C; Cn1nc(C)c(c1O)C(=O)c2c
    cc3N(C)C(=O)N(C(=O)c3c2C)c4ccccc4C    		 6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-3-(2-methylphenyl)quinazoline-2,4-dione
    779
    0O1
    ZINC000095920854    		 1 C25 H31 N7 O InChI=1S/C25H31N7O/c26-24
    -30-21-18(11-12-27-15-17-
    8-4-5-9-17)22-20(14-19(21
    )23(33)32-24)29-25(31-22)
    28-13-10-16-6-2-1-3-7-16/
    h1-3,6-7,14,17,27H,4-5,8-
    13,15H2,(H2,28,29,31)(H3,
    26,30,32,33);
    RDFXKIVPJRMHKW-UHFFFAOYSA-N    		 O=C3c4cc2nc(NCCc1ccccc1)nc2c(c4N=C(N)N3)
    CCNCC5CCCC5; c1ccc(cc1)CCNc2[nH]c3c(n2)c
    c4c(c3CCNCC5CCCC5)N=C(NC4=O)N; NC1=Nc2c(
    CCNCC3CCCC3)c4[nH]c(NCCc5ccccc5)nc4cc2C(
    =O)N1    		 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    780
    0O2
    ZINC000083923877    		 42 C10 H18 N5 O20 P5 InChI=1S/C10H18N5O20P5/c1
    1-10-13-7-4(8(17)14-10)12
    -2-15(7)9-5(16)6(32-39(26
    ,27)33-36(18,19)20)3(31-9
    )1-30-38(24,25)35-40(28,2
    9)34-37(21,22)23/h2-3,5-6
    ,9,16H,1H2,(H,24,25)(H,26
    ,27)(H,28,29)(H2,18,19,20
    )(H2,21,22,23)(H3,11,13,1
    4,17)/t3-,5-,6-,9-/m1/s1;
    KCPMACXZAITQAX-UUOKFMHZSA-N    		 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1
    c2N=C(N)NC1=O)C(O)C3OP(=O)(O)OP(=O)(O)O;
    c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)
    OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2
    =O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H]
    (CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@
    @H](O[P](O)(=O)O[P](O)(O)=O)[C@H]3O; NC1
    =Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O
    )O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(=O
    )O[P](O)(O)=O)[CH]3O; c1nc2c(n1[C@H]3[C@
    @H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O
    P(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=
    O)N    		 guanosine 5'-(tetrahydrogen triphosphate) 3'-(trihydrogen diphosphate)
    781
    0O3
    ZINC000033993538    		 2 C5 H12 O8 P2 InChI=1S/C5H12O8P2/c1-5(4
    -6)2-3-12-15(10,11)13-14(
    7,8)9/h6H,1-4H2,(H,10,11)
    (H2,7,8,9);
    DFMXRQRICFHJAS-UHFFFAOYSA-N    		 O=P(O)(O)OP(=O)(OCCC(=C)\CO)O; OCC(=C)CC
    O[P](O)(=O)O[P](O)(O)=O; C=C(CCOP(=O)(O)
    OP(=O)(O)O)CO    		 3-(hydroxymethyl)but-3-en-1-yl trihydrogen diphosphate
    782
    0O4
    CHEMBL2035651
    ZINC000084724774    		 2 C22 H23 N3 O2 InChI=1S/C22H23N3O2/c26-2
    2(24-11-12-25-13-15-27-16
    -14-25)19-7-5-18(6-8-19)2
    1-20-4-2-1-3-17(20)9-10-2
    3-21/h1-10H,11-16H2,(H,24
    ,26);
    JZHDIGBWZULPFR-UHFFFAOYSA-N    		 c1ccc2c(c1)ccnc2c3ccc(cc3)C(=O)NCCN4CCOC
    C4; O=C(NCCN1CCOCC1)c4ccc(c3nccc2c3cccc2
    )cc4; O=C(NCCN1CCOCC1)c2ccc(cc2)c3nccc4c
    cccc34    		 4-(isoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
    783
    0O5
    CHEMBL2035653
    ZINC000084724781    		 4 C23 H25 N3 O2 InChI=1S/C23H25N3O2/c1-17
    -16-20-4-2-3-5-21(20)22(2
    5-17)18-6-8-19(9-7-18)23(
    27)24-10-11-26-12-14-28-1
    5-13-26/h2-9,16H,10-15H2,
    1H3,(H,24,27);
    TUUADNJAZQZKLA-UHFFFAOYSA-N    		 O=C(NCCN1CCOCC1)c4ccc(c3nc(cc2c3cccc2)C)
    cc4; Cc1cc2ccccc2c(n1)c3ccc(cc3)C(=O)NCC
    N4CCOCC4    		 4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
    784
    0O6
    CHEMBL2220359    		 14 C64 H88 N14 O8 InChI=1S/C64H88N14O8/c1-5
    -49(65-3)59(81)69-57-45(3
    9-79)27-29-47-31-33-53(77
    (47)63(57)85)61(83)67-55(
    43-19-9-7-10-20-43)51-37-
    75(73-71-51)35-15-13-17-4
    1-23-25-42(26-24-41)18-14
    -16-36-76-38-52(72-74-76)
    56(44-21-11-8-12-22-44)68
    -62(84)54-34-32-48-30-28-
    46(40-80)58(64(86)78(48)5
    4)70-60(82)50(6-2)66-4/h7
    -12,19-26,37-38,45-50,53-
    58,65-66,79-80H,5-6,13-18
    ,27-36,39-40H2,1-4H3,(H,6
    7,83)(H,68,84)(H,69,81)(H
    ,70,82)/t45-,46-,47+,48+,
    49+,50+,53+,54+,55+,56+,5
    7+,58+/m1/s1;
    XKEIDWZKJDOBEL-OKDMWEIPSA-N    		 CC[CH](NC)C(=O)N[CH]1[CH](CO)CC[CH]2CC[C
    H](N2C1=O)C(=O)N[CH](c3ccccc3)c4cn(CCCCc
    5ccc(CCCCn6cc(nn6)[CH](NC(=O)[CH]7CC[CH]
    8CC[CH](CO)[CH](NC(=O)[CH](CC)NC)C(=O)N7
    8)c9ccccc9)cc5)nn4; CCC(C(=O)NC1C(CCC2CC
    C(N2C1=O)C(=O)NC(c3ccccc3)c4cn(nn4)CCCCc
    5ccc(cc5)CCCCn6cc(nn6)C(c7ccccc7)NC(=O)C
    8CCC9N8C(=O)C(C(CC9)CO)NC(=O)C(CC)NC)CO)
    NC; CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2C
    C[C@H](N2C1=O)C(=O)N[C@@H](c3ccccc3)c4cn
    (nn4)CCCCc5ccc(cc5)CCCCn6cc(nn6)[C@H](c7
    ccccc7)NC(=O)[C@@H]8CC[C@H]9N8C(=O)[C@H]
    ([C@H](CC9)CO)NC(=O)[C@H](CC)NC)CO)NC; C
    C[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2
    CC[C@H](N2C1=O)C(=O)N[C@@H](c3ccccc3)c4c
    n(CCCCc5ccc(CCCCn6cc(nn6)[C@@H](NC(=O)[C
    @@H]7CC[C@@H]8CC[C@H](CO)[C@H](NC(=O)[C@
    H](CC)NC)C(=O)N78)c9ccccc9)cc5)nn4; O=C9
    N1C(CCC1C(=O)NC(c2ccccc2)c3nnn(c3)CCCCc4
    ccc(cc4)CCCCn5nnc(c5)C(c6ccccc6)NC(=O)C8
    N7C(=O)C(NC(=O)C(NC)CC)C(CO)CCC7CC8)CCC(
    CO)C9NC(=O)C(NC)CC
    785
    0O7
    CHEMBL2333445
    ZINC000095591813    		 1 C18 H17 N3 O2 S InChI=1S/C18H17N3O2S/c1-3
    -12-4-6-13(7-5-12)14-8-9-
    16-15(10-14)18-17(11-19-2
    0-18)24(22,23)21(16)2/h4-
    11H,3H2,1-2H3,(H,19,20);
    ISXAVIPPPMJTPN-UHFFFAOYSA-N    		 O=S2(=O)c1cnnc1c4c(N2C)ccc(c3ccc(cc3)CC)
    c4; CCc1ccc(cc1)c2ccc3N(C)[S](=O)(=O)c4c
    [nH]nc4c3c2; CCc1ccc(cc1)c2ccc3c(c2)-c4c
    (c[nH]n4)S(=O)(=O)N3C    		 8-(4-ethylphenyl)-5-methyl-2,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide
    786
    0O8
    ZINC000008214653    		 1 C25 H53 N O4 P InChI=1S/C25H52NO4P/c1-4-
    5-6-7-8-9-10-11-12-13-14-
    15-16-17-18-19-24-29-31(2
    7,28)30-25-20-22-26(2,3)2
    3-21-25/h25H,4-24H2,1-3H3
    /p+1;
    SZFPYBIJACMNJV-UHFFFAOYSA-O    		 O=P(O)(OC1CC[N+](C)(C)CC1)OCCCCCCCCCCCCC
    CCCCC; CCCCCCCCCCCCCCCCCCOP(=O)(O)OC1CC[
    N+](CC1)(C)C; CCCCCCCCCCCCCCCCCCO[P@@](=
    O)(O)OC1CC[N+](CC1)(C)C; CCCCCCCCCCCCCCC
    CCCO[P](O)(=O)OC1CC[N+](C)(C)CC1    		 (1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate;
    PERIFOSINE
    787
    0O9
    ZINC000098207842    		 1 C32 H65 O10 P InChI=1S/C32H65O10P/c1-5-
    6-7-8-9-10-11-12-13-14-15
    -16-17-18-19-20-21-39-24-
    27(38-4)25-41-43(36,37)42
    -32-29(40-23-26(2)3)22-28
    (33)30(34)31(32)35/h26-35
    H,5-25H2,1-4H3,(H,36,37)/
    t27-,28-,29-,30+,31+,32-/
    m0/s1;
    QABIGYPSJDBBMK-IRTCKRRLSA-N    		 CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)O[C
    @H]1[C@H](C[C@@H]([C@H]([C@H]1O)O)O)OCC(
    C)C)OC; O=P(O)(OC1C(OCC(C)C)CC(O)C(O)C1O
    )OCC(OC)COCCCCCCCCCCCCCCCCCC; CCCCCCCCCC
    CCCCCCCCOCC(COP(=O)(O)OC1C(CC(C(C1O)O)O)
    OCC(C)C)OC; CCCCCCCCCCCCCCCCCCOC[C@@H](C
    O[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H
    ](O)C[C@@H]1OCC(C)C)OC; CCCCCCCCCCCCCCCC
    CCOC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O
    )[CH](O)C[CH]1OCC(C)C)OC    		 (2S)-2-methoxy-3-(octadecyloxy)propyl (1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl hydrogen (S)-phosphate
    788
    0OA    		 1 C35 H69 O10 P InChI=1S/C35H69O10P/c1-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-21-24-42-27-30
    (41-2)28-44-46(39,40)45-3
    5-32(25-31(36)33(37)34(35
    )38)43-26-29-22-19-18-20-
    23-29/h29-38H,3-28H2,1-2H
    3,(H,39,40)/t30-,31+,32+,
    33-,34+,35+/m1/s1;
    WBYCFPKMFURULR-VYXDPQKESA-N    		 CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)O[C
    H]1[CH](O)[CH](O)[CH](O)C[CH]1OCC2CCCCC2
    )OC; O=P(O)(OC2C(OCC1CCCCC1)CC(O)C(O)C2O
    )OCC(OC)COCCCCCCCCCCCCCCCCCC; CCCCCCCCCC
    CCCCCCCCOCC(COP(=O)(O)OC1C(CC(C(C1O)O)O)
    OCC2CCCCC2)OC; CCCCCCCCCCCCCCCCCCOC[C@H]
    (CO[P](O)(=O)O[C@@H]1[C@@H](O)[C@H](O)[C
    @@H](O)C[C@@H]1OCC2CCCCC2)OC    		 (1R,2S,3R,4S,6S)-6-(cyclohexylmethoxy)-2,3,4-trihydroxycyclohexyl (2R)-2-methoxy-3-(octadecyloxy)propyl hydrogen (S)-phosphate;
    phosphatidylinositol ether lipid analogue 24 (PIA24)
    789
    0OB
    ZINC000039271437    		 0 C11 H10 O2 S InChI=1S/C11H10O2S/c12-11
    (13)6-5-9-7-8-3-1-2-4-10(
    8)14-9/h1-4,7H,5-6H2,(H,1
    2,13);
    KWKJBEPHOXIJJN-UHFFFAOYSA-N    		 O=C(O)CCc2sc1ccccc1c2; c1ccc2c(c1)cc(s2)
    CCC(=O)O; OC(=O)CCc1sc2ccccc2c1    		 3-(1-benzothiophen-2-yl)propanoic acid
    790
    0OC
    ZINC000013466587    		 5 C6 H9 N O2 S2 InChI=1S/C6H9NO2S2/c1-7(2
    )11(8,9)6-3-4-10-5-6/h3-5
    H,1-2H3;
    ULWLGURUKSRLMX-UHFFFAOYSA-N    		 CN(C)S(=O)(=O)c1ccsc1; CN(C)[S](=O)(=O)c
    1cscc1; O=S(=O)(N(C)C)c1ccsc1    		 N,N-dimethylthiophene-3-sulfonamide
    791
    0OD    		 5 C21 H32 Cl3 N3 O2 Rh S InChI=1S/C21H32N3O2S.3ClH
    .Rh/c1-12-13(2)15(4)16(14
    (12)3)9-10-22-19(25)8-6-5
    -7-18-20-17(11-27-18)23-2
    1(26)24-20;;;;/h17-18,20H
    ,5-11H2,1-4H3,(H,22,25)(H
    2,23,24,26);3*1H;/q;;;;+4
    /p-3/t17-,18-,20-;;;;/m0.
    .../s1;
    ZUVIAMPSTWXRBZ-PCIMLXTCSA-K    		 CC1|2=C|3(C)[C]4(C)C|5(=C1(C)|[Rh+]|2|34
    |5(Cl)(Cl)Cl)CCNC(=O)CCCC[CH]6SC[CH]7NC(
    =O)N[CH]67; O=C1NC2C(SCC2N1)CCCCC(=O)NCC
    c37c4(C)c5(C)c6(C)C3(C)[Rh+]4567(Cl)(Cl)
    Cl; CC12=C3([Rh+]145(C2(=C4(C53C)CCNC(=O
    )CCCCC6C7C(CS6)NC(=O)N7)C)(Cl)(Cl)Cl)C;
    CC1|2=C|3(C)[C@@]4(C)C|5(=C1(C)|[Rh+]|2|
    34|5(Cl)(Cl)Cl)CCNC(=O)CCCC[C@@H]6SC[C@@
    H]7NC(=O)N[C@H]67    		 trichloro{(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]cyclopentadienyl}rhodium(1+);
    [Cp*(Biot-methylene)RhCl(H2O)2]+
    792
    0OE
    CHEMBL5171005    		 9 C29 H23 Cl N6 O2 InChI=1S/C29H23ClN6O2/c30
    -23-4-1-3-22(15-23)27-24(
    17-32-34-27)28-33-25-16-2
    1(19-5-7-20(8-6-19)29(37)
    38)9-10-26(25)36(28)13-2-
    12-35-14-11-31-18-35/h1,3
    -11,14-18H,2,12-13H2,(H,3
    2,34)(H,37,38);
    LGXPZODGTPYYBU-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1)c2ccc3n(CCCn4ccnc4)c(nc3
    c2)c5cn[nH]c5c6cccc(Cl)c6; O=C(O)c1ccc(c
    c1)c3cc2nc(n(c2cc3)CCCn4ccnc4)c6c(c5cccc
    (Cl)c5)nnc6; c1cc(cc(c1)Cl)c2c(cn[nH]2)c
    3nc4cc(ccc4n3CCCn5ccnc5)c6ccc(cc6)C(=O)O    		 4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid
    793
    0OF
    ZINC000098207845    		 1 C29 H22 F3 N3 O3 InChI=1S/C29H22F3N3O3/c1-
    2-34-24-11-10-21(29(30,31
    )32)16-25(24)35(22-8-4-3-
    5-9-22)28(38)26(27(34)37)
    20-13-19(14-23(36)15-20)1
    8-7-6-12-33-17-18/h3-17,2
    6,36H,2H2,1H3/t26-/m0/s1;
    XKOABKQMKVLVHH-SANMLTNESA-N    		 FC(F)(F)c5ccc1c(N(C(=O)C(C(=O)N1CC)c3cc(
    c2cccnc2)cc(O)c3)c4ccccc4)c5; CCN1c2ccc(
    cc2N(C(=O)[C@H](C1=O)c3cc(cc(c3)O)c4cccn
    c4)c5ccccc5)C(F)(F)F; CCN1c2ccc(cc2N(C(=
    O)C(C1=O)c3cc(cc(c3)O)c4cccnc4)c5ccccc5)
    C(F)(F)F; CCN1C(=O)[C@@H](C(=O)N(c2ccccc
    2)c3cc(ccc13)C(F)(F)F)c4cc(O)cc(c4)c5ccc
    nc5; CCN1C(=O)[CH](C(=O)N(c2ccccc2)c3cc(
    ccc13)C(F)(F)F)c4cc(O)cc(c4)c5cccnc5    		 (3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
    794
    0OG
    CHEMBL2204006
    ZINC000095563266    		 2 C30 H25 N5 O5 InChI=1S/C30H25N5O5/c1-3-
    20-13-25(27-10-4-17(2)40-
    27)35(33-20)21-7-8-24-23(
    14-21)32-29(22-12-19(30(3
    8)39)6-9-26(22)36)34(24)1
    6-18-5-11-28(37)31-15-18/
    h4-15,36H,3,16H2,1-2H3,(H
    ,31,37)(H,38,39);
    URCIOERTSWRWBE-UHFFFAOYSA-N    		 O=C(O)c1cc(c(O)cc1)c5nc4c(ccc(n2nc(cc2c3
    oc(cc3)C)CC)c4)n5CC=6C=CC(=O)NC=6; CCc1c
    c(n(n1)c2ccc3n(CC4=CNC(=O)C=C4)c(nc3c2)c
    5cc(ccc5O)C(O)=O)c6oc(C)cc6; CCc1cc(n(n1
    )c2ccc3c(c2)nc(n3CC4=CNC(=O)C=C4)c5cc(cc
    c5O)C(=O)O)c6ccc(o6)C    		 3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1H-benzimidazol-2-yl}-4-hydroxybenzoic acid
    795
    0OH
    ZINC000033505559    		 2 C12 H18 N5 O11 P3 InChI=1S/C12H18N5O11P3/c1
    3-10-9-11(15-4-14-10)17(5
    -16-9)7-1-8(18)12(2-6(7)1
    2)3-26-30(22,23)28-31(24,
    25)27-29(19,20)21/h4-8,18
    H,1-3H2,(H,22,23)(H,24,25
    )(H2,13,14,15)(H2,19,20,2
    1)/t6-,7+,8+,12+/m1/s1;
    ZDQTYRSOYYLILG-VXDIOVFMSA-N    		 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[C]4(CO[P](
    O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[CH]34; c
    1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@]4([C@
    @H]3C4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
    ; c1nc(c2c(n1)n(cn2)C3CC(C4(C3C4)COP(=O)
    (O)OP(=O)(O)OP(=O)(O)O)O)N; Nc1ncnc2n(cn
    c12)[C@H]3C[C@H](O)[C@]4(CO[P](O)(=O)O[P
    ](O)(=O)O[P](O)(O)=O)C[C@H]34    		 North-methanocarba-2'-deoxyadenosine triphosphate
    796
    0OI
    CHEMBL1303837
    ZINC000000039688    		 1 C8 H9 F N2 O InChI=1S/C8H9FN2O/c1-10-8
    (12)11-7-5-3-2-4-6(7)9/h2
    -5H,1H3,(H2,10,11,12);
    KCHHKGGVOQEHPF-UHFFFAOYSA-N    		 CNC(=O)Nc1ccccc1F; O=C(Nc1ccccc1F)NC N-(2-fluorophenyl)-N'-methylurea
    797
    0OJ
    ZINC000033505563    		 3 C12 H18 N5 O11 P3 InChI=1S/C12H18N5O11P3/c1
    3-10-9-11(15-4-14-10)17(5
    -16-9)12-1-7(12)6(8(18)2-
    12)3-26-30(22,23)28-31(24
    ,25)27-29(19,20)21/h4-8,1
    8H,1-3H2,(H,22,23)(H,24,2
    5)(H2,13,14,15)(H2,19,20,
    21)/t6-,7-,8-,12-/m0/s1;
    DNBZILMJAUSGHT-QZOVBDONSA-N    		 c1nc(c2c(n1)n(cn2)C34CC3C(C(C4)O)COP(=O)
    (O)OP(=O)(O)OP(=O)(O)O)N; c1nc(c2c(n1)n(
    cn2)[C@]34C[C@H]3[C@@H]([C@H](C4)O)COP(=
    O)(O)OP(=O)(O)OP(=O)(O)O)N; Nc1ncnc2n(cn
    c12)[C]34C[CH](O)[CH](CO[P](O)(=O)O[P](O
    )(=O)O[P](O)(O)=O)[CH]3C4; Nc1ncnc2n(cnc
    12)[C@@]34C[C@H](O)[C@@H](CO[P](O)(=O)O[
    P](O)(=O)O[P](O)(O)=O)[C@@H]3C4    		 South-methanocarba-2'-deoxyadenosine triphosphate
    798
    0OK
    ZINC000000281739    		 1 C14 H10 N2 O InChI=1S/C14H10N2O/c17-14
    -12-8-4-5-9-13(12)15-10-1
    6(14)11-6-2-1-3-7-11/h1-1
    0H;
    WAIHFZPSLVDBRV-UHFFFAOYSA-N    		 O=C1N(C=Nc2ccccc12)c3ccccc3; c1ccc(cc1)N
    2C=Nc3ccccc3C2=O; O=C1c3ccccc3N=CN1c2ccc
    cc2    		 3-phenylquinazolin-4(3H)-one
    799
    0OL
    CHEMBL1897277
    ZINC000000142626    		 1 C12 H15 N O InChI=1S/C12H15NO/c14-12(
    11-7-3-1-4-8-11)13-9-5-2-
    6-10-13/h1,3-4,7-8H,2,5-6
    ,9-10H2;
    YXTROGRGRSPWKL-UHFFFAOYSA-N    		 O=C(c1ccccc1)N2CCCCC2; O=C(N1CCCCC1)c2cc
    ccc2; c1ccc(cc1)C(=O)N2CCCCC2    		 phenyl(piperidin-1-yl)methanone
    800
    0OM
    CHEMBL209744
    DB15764
    ZINC000000391816    		 1 C13 H11 N O2 InChI=1S/C13H11NO2/c15-13
    (12-7-4-8-14-9-12)16-10-1
    1-5-2-1-3-6-11/h1-9H,10H2;
    KVYGGMBOZFWZBQ-UHFFFAOYSA-N    		 c1ccc(cc1)COC(=O)c2cccnc2; O=C(OCc1ccccc
    1)c2cccnc2    		 benzyl pyridine-3-carboxylate;
    Benzyl nicotinate
    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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