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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
    4001
    3B7    		 0 C36 H62 O31 InChI=1S/C36H62O31/c37-1-
    7-13(43)19(49)20(50)32(58
    -7)64-27-15(45)9(3-39)60-
    34(22(27)52)66-29-17(47)1
    1(5-41)62-36(24(29)54)67-
    30-18(48)12(6-42)61-35(25
    (30)55)65-28-16(46)10(4-4
    0)59-33(23(28)53)63-26-14
    (44)8(2-38)57-31(56)21(26
    )51/h7-56H,1-6H2/t7-,8-,9
    -,10-,11-,12-,13-,14-,15-
    ,16-,17-,18-,19+,20-,21-,
    22-,23-,24-,25-,26+,27+,2
    8+,29+,30+,31-,32+,33+,34
    +,35+,36+/m1/s1;
    IJPVERCOVSUXRV-WSMBYEEZSA-N    		 O(C1C(O)C(O)C(C(O1)CO)O)C6C(C(OC(OC5C(C(
    OC(OC4C(C(OC(OC3C(C(OC(OC2C(C(OC(O)C2O)C
    O)O)C3O)CO)O)C4O)CO)O)C5O)CO)O)C6O)CO)O;
    C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)O
    C3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5
    C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)O
    )O)O)O)O)O; OC[C@H]1O[C@@H](O[C@H]2[C@H]
    (O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@
    H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O
    [C@@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](
    O[C@@H]6[C@@H](O)[C@H](O)O[C@H](CO)[C@H]
    6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[
    C@H](O)[C@@H](O)[C@@H]1O; C([C@@H]1[C@H]
    ([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H
    ]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@
    H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@
    @H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C
    @@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[
    C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
    )O)O)O)O; OC[CH]1O[CH](O[CH]2[CH](O)[CH]
    (CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH](O[C
    H]4[CH](O)[CH](CO)O[CH](O[CH]5[CH](O)[CH
    ](CO)O[CH](O[CH]6[CH](O)[CH](O)O[CH](CO)
    [CH]6O)[CH]5O)[CH]4O)[CH]3O)[CH]2O)[CH](
    O)[CH](O)[CH]1O    		 beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose
    4002
    3B8
    DB07040
    ZINC000034125053    		 1 C13 H8 F N3 O3 InChI=1S/C13H8FN3O3/c14-5
    -1-2-9-6(3-5)10(18)7-4-8(
    12(16)19)11(15)17-13(7)20
    -9/h1-4H,(H2,15,17)(H2,16
    ,19);
    GCHMLYYPYFXLQB-UHFFFAOYSA-N    		 c1cc2c(cc1F)C(=O)c3cc(c(nc3O2)N)C(=O)N;
    Fc2cc1C(=O)c3cc(c(nc3Oc1cc2)N)C(=O)N; NC
    (=O)c1cc2C(=O)c3cc(F)ccc3Oc2nc1N    		 2-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide;
    2-Amino-6-fluoro-10-oxo-10H-9-oxa-1-aza-anthracene-3-carboxylic acid amide
    4003
    3B9
    DB07041
    ZINC000053683794    		 2 C24 H24 N6 O2 InChI=1S/C24H24N6O2/c1-24
    (2,19-13-12-18-20(25)29-2
    3(26)30-21(18)28-19)14-27
    -22(31)15-8-10-17(11-9-15
    )32-16-6-4-3-5-7-16/h3-13
    H,14H2,1-2H3,(H,27,31)(H4
    ,25,26,28,29,30);
    FDJWFDQRPKKBFA-UHFFFAOYSA-N    		 CC(C)(CNC(=O)c1ccc(cc1)Oc2ccccc2)c3ccc4c
    (nc(nc4n3)N)N; O=C(c2ccc(Oc1ccccc1)cc2)N
    CC(c3nc4nc(nc(c4cc3)N)N)(C)C; CC(C)(CNC(
    =O)c1ccc(Oc2ccccc2)cc1)c3ccc4c(N)nc(N)nc
    4n3    		 N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide
    4004
    3BA
    DB07042
    ZINC000053683798    		 1 C17 H22 N8 O InChI=1S/C17H22N8O/c1-17(
    2,3)16-24-14(21-5-4-9-7-2
    0-8-22-9)11-6-10(13(19)26
    )12(18)23-15(11)25-16/h6-
    8H,4-5H2,1-3H3,(H2,19,26)
    (H,20,22)(H3,18,21,23,24,
    25);
    XESUNWBIAADLPI-UHFFFAOYSA-N    		 O=C(N)c1cc2c(nc(nc2nc1N)C(C)(C)C)NCCc3nc
    nc3; CC(C)(C)c1nc(NCCc2c[nH]cn2)c3cc(C(N
    )=O)c(N)nc3n1; CC(C)(C)c1nc2c(cc(c(n2)N)
    C(=O)N)c(n1)NCCc3c[nH]cn3    		 7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide
    4005
    3BB
    DB04592
    ZINC000002530726    		 9 C4 H7 Br O InChI=1S/C4H7BrO/c1-4(5)2
    -3-6/h6H,1-3H2;
    RTKMFQOHBDVEBC-UHFFFAOYSA-N    		 C=C(CCO)Br; OCCC(Br)=C; Br/C(=C)CCO 3-BROMOBUT-3-EN-1-OL;
    3-BROMO-3-BUTEN-1-OL
    4006
    3BC
    ZINC000049937583    		 1 C38 H56 N6 O8 InChI=1S/C38H56N6O8/c1-36
    (2,3)30(42-35(51)52-37(4,
    5)6)34(50)44-20-23-26(38(
    23,7)8)28(44)31(47)40-24(
    18-21-16-17-21)29(46)32(4
    8)39-19-25(45)41-27(33(49
    )43(9)10)22-14-12-11-13-1
    5-22/h11-15,21,23-24,26-2
    8,30H,16-20H2,1-10H3,(H,3
    9,48)(H,40,47)(H,41,45)(H
    ,42,51)/t23-,24-,26-,27-,
    28-,30+/m0/s1;
    WHFNHDUMWYGJDL-WYFABNACSA-N    		 CN(C)C(=O)[CH](NC(=O)CNC(=O)C(=O)[CH](CC
    1CC1)NC(=O)[CH]2[CH]3[CH](CN2C(=O)[CH](N
    C(=O)OC(C)(C)C)C(C)(C)C)C3(C)C)c4ccccc4;
    CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H
    ](CC1CC1)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(
    =O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3(C)
    C)c4ccccc4; CC1([C@@H]2[C@H]1[C@H](N(C2)
    C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O
    )N[C@@H](CC3CC3)C(=O)C(=O)NCC(=O)N[C@@H]
    (c4ccccc4)C(=O)N(C)C)C; CC1(C2C1C(N(C2)C
    (=O)C(C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC(C
    C3CC3)C(=O)C(=O)NCC(=O)NC(c4ccccc4)C(=O)
    N(C)C)C; O=C(N4C(C(=O)NC(C(=O)C(=O)NCC(=
    O)NC(c1ccccc1)C(=O)N(C)C)CC2CC2)C3C(C)(C
    3C4)C)C(NC(=O)OC(C)(C)C)C(C)(C)C    		 TERT-BUTYL [(1S)-1-({(1R,2S,5S)-2-[(3S,10S)-3-(CYCLOPROPYLMETHYL)-12-METHYL-4,5,8,11-TETRAOXO-10-PHENYL-2,6,9,12-TETRAAZATRIDECAN-1 -OYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEX-3-YL}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE;
    N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-ARGININE-N-PHENYLAMIDE
    4007
    3BD
    DB07043
    ZINC000053683800    		 1 C20 H25 N9 O InChI=1S/C20H25N9O/c1-20(
    2,3)18-26-16-13(11-12(15(
    22)30)14(21)25-16)17(27-1
    8)28-7-9-29(10-8-28)19-23
    -5-4-6-24-19/h4-6,11H,7-1
    0H2,1-3H3,(H2,22,30)(H2,2
    1,25,26,27);
    CKLCIJCZOIDJQU-UHFFFAOYSA-N    		 O=C(N)c1cc4c(nc1N)nc(nc4N3CCN(c2ncccn2)C
    C3)C(C)(C)C; CC(C)(C)c1nc2c(cc(c(n2)N)C(
    =O)N)c(n1)N3CCN(CC3)c4ncccn4; CC(C)(C)c1
    nc2nc(N)c(cc2c(n1)N3CCN(CC3)c4ncccn4)C(N
    )=O    		 7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide
    4008
    3BE
    CHEMBL522157
    DB07044
    ZINC000009668311    		 4 C14 H9 Br3 N2 O3 InChI=1S/C14H9Br3N2O3/c15
    -9-3-1-2-7(4-9)14(22)19-1
    8-6-8-5-10(16)13(21)11(17
    )12(8)20/h1-6,20-21H,(H,1
    9,22)/b18-6+;
    VOWXAXNVAGLOGM-NGYBGAFCSA-N    		 Oc1c(Br)cc(C=NNC(=O)c2cccc(Br)c2)c(O)c1B
    r; c1cc(cc(c1)Br)C(=O)NN=Cc2cc(c(c(c2O)B
    r)O)Br; c1cc(cc(c1)Br)C(=O)N/N=C/c2cc(c(
    c(c2O)Br)O)Br; Brc1cc(c(O)c(Br)c1O)\C=N\
    NC(=O)c2cccc(Br)c2; Oc1c(Br)cc(/C=N/NC(=
    O)c2cccc(Br)c2)c(O)c1Br    		 3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
    4009
    3BF    		 0 C25 H36 N9 O4 S InChI=1S/C25H35N9O4S/c1-1
    4(2)20-19(23(37)26-9-8-10
    -32(4)5)30-25(39-20)31-22
    (36)17-11-16(12-33(17)6)2
    8-24(38)21-29-18(13-34(21
    )7)27-15(3)35/h11-14H,8-1
    0H2,1-7H3,(H,26,37)(H,27,
    35)(H,28,38)(H,30,31,36)/
    p+1;
    OCJFUMIUSIDSBG-UHFFFAOYSA-O    		 CC(C)c1c(nc(s1)NC(=O)c2cc(cn2C)NC(=O)c3n
    c(cn3C)NC(=O)C)C(=O)NCCC[NH+](C)C; O=C(N
    c1nc(C(=O)NCCC[NH+](C)C)c(s1)C(C)C)c3cc(
    NC(=O)c2nc(NC(=O)C)cn2C)cn3C; CC(C)c1sc(
    NC(=O)c2cc(NC(=O)c3nc(NC(C)=O)cn3C)cn2C)
    nc1C(=O)NCCC[NH+](C)C    		 thiazotropsin B;
    3-({[2-({[4-({[4-(acetylamino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-pyrrol-2-yl]carbonyl}amino)-5-(propan-2-yl)-1,3-thiazol-4-yl]carbonyl}amino)-N,N-dimethylpropan-1-aminium
    4010
    3BG
    ZINC000263620926    		 1 C27 H31 N7 O4 InChI=1S/C27H31N7O4/c1-17
    -13-22(36-3)23(37-4)14-21
    (17)38-26-15-24(28-16-25-
    29-19-7-5-6-8-20(19)30-25
    )31-27(32-26)34-11-9-33(1
    0-12-34)18(2)35/h5-8,13-1
    5H,9-12,16H2,1-4H3,(H,29,
    30)(H,28,31,32);
    QDJWEGQUTGIBNS-UHFFFAOYSA-N    		 COc1cc(C)c(Oc2cc(NCc3[nH]c4ccccc4n3)nc(n
    2)N5CCN(CC5)C(C)=O)cc1OC; O=C(N5CCN(c4nc
    (NCc2nc1ccccc1n2)cc(Oc3cc(OC)c(OC)cc3C)n
    4)CC5)C; Cc1cc(c(cc1Oc2cc(nc(n2)N3CCN(CC
    3)C(=O)C)NCc4[nH]c5ccccc5n4)OC)OC    		 1-(4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(4,5-dimethoxy-2-methylphenoxy)pyrimidin-2-yl}piperazin-1-yl)ethanone
    4011
    3BH
    CHEMBL516197
    ZINC000005163030    		 4 C10 H14 N6 O4 InChI=1S/C10H14N6O4/c11-7
    -4-8(14-2-13-7)16(10(12)1
    5-4)9-6(19)5(18)3(1-17)20
    -9/h2-3,5-6,9,17-19H,1H2,
    (H2,12,15)(H2,11,13,14)/t
    3-,5-,6-,9-/m1/s1;
    DVGWFQILDUEEGX-UUOKFMHZSA-N    		 Nc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H]
    (O)[C@H]3O; Nc1nc2c(N)ncnc2n1[CH]3O[CH](
    CO)[CH](O)[CH]3O; n2c1c(ncnc1n(c2N)C3OC(
    C(O)C3O)CO)N; c1nc(c2c(n1)n(c(n2)N)C3C(C
    (C(O3)CO)O)O)N; c1nc(c2c(n1)n(c(n2)N)[C@
    H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N    		 (2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;
    8-aminoadenosine
    4012
    3BI
    ZINC000024964083    		 1 C25 H31 N8 O9 P InChI=1S/C25H31N8O9P/c1-3
    3(11-15-10-28-21-19(29-15
    )20(26)31-25(27)32-21)16-
    5-2-13(3-6-16)22(36)30-17
    (24(39)40)8-9-43(41,42)12
    -14(23(37)38)4-7-18(34)35
    /h2-3,5-6,10,14,17H,4,7-9
    ,11-12H2,1H3,(H,30,36)(H,
    34,35)(H,37,38)(H,39,40)(
    H,41,42)(H4,26,27,28,31,3
    2)/t14-,17-/m1/s1;
    BHCAHIKEPKIXJL-RHSMWYFYSA-N    		 CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=
    O)NC(CCP(=O)(CC(CCC(=O)O)C(=O)O)O)C(=O)O
    ; O=C(O)C(CCC(=O)O)CP(=O)(O)CCC(C(=O)O)N
    C(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3N)N
    ; C[N@](Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc
    3)C(=O)N[C@H](CC[P@](=O)(C[C@@H](CCC(=O)
    O)C(=O)O)O)C(=O)O; CN(Cc1cnc2nc(N)nc(N)c
    2n1)c3ccc(cc3)C(=O)N[C@H](CC[P@](O)(=O)C
    [C@@H](CCC(O)=O)C(O)=O)C(O)=O; CN(Cc1cnc
    2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CC[
    P](O)(=O)C[CH](CCC(O)=O)C(O)=O)C(O)=O    		 (2S)-2-{[(R)-[(3R)-3-carboxy-3-{[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]amino}propyl](hydroxy)phosphoryl]methyl}pentanedioic acid
    4013
    3BJ
    ZINC000142789661    		 1 C21 H20 Cl2 N8 O InChI=1S/C21H20Cl2N8O/c22
    -13-5-6-15(14(23)11-13)27
    -20-28-19(29-21(30-20)31-
    7-9-32-10-8-31)24-12-18-2
    5-16-3-1-2-4-17(16)26-18/
    h1-6,11H,7-10,12H2,(H,25,
    26)(H2,24,27,28,29,30);
    PFJXETPWVKVWSZ-UHFFFAOYSA-N    		 c1ccc2c(c1)[nH]c(n2)CNc3nc(nc(n3)N4CCOCC
    4)Nc5ccc(cc5Cl)Cl; Clc1ccc(Nc2nc(NCc3[nH
    ]c4ccccc4n3)nc(n2)N5CCOCC5)c(Cl)c1; Clc1
    ccc(c(Cl)c1)Nc2nc(nc(n2)NCc4nc3ccccc3n4)
    N5CCOCC5    		 N-(1H-benzimidazol-2-ylmethyl)-N'-(2,4-dichlorophenyl)-6-(morpholin-4-yl)-1,3,5-triazine-2,4-diamine
    4014
    3BK
    CHEMBL516357
    DB07045
    ZINC000040913495    		 1 C17 H18 Cl2 N6 O4 InChI=1S/C17H18Cl2N6O4/c1
    8-8-2-1-7(3-9(8)19)4-21-1
    7-24-11-14(20)22-6-23-15(
    11)25(17)16-13(28)12(27)1
    0(5-26)29-16/h1-3,6,10,12
    -13,16,26-28H,4-5H2,(H,21
    ,24)(H2,20,22,23)/t10-,12
    -,13-,16-/m1/s1;
    VBJKVZXRYLCYGQ-XNIJJKJLSA-N    		 Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(
    NCc4ccc(Cl)c(Cl)c4)nc12; Nc1ncnc2n([C@@H
    ]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc4ccc(C
    l)c(Cl)c4)nc12; Clc1ccc(cc1Cl)CNc3nc2c(n
    cnc2n3C4OC(C(O)C4O)CO)N; c1cc(c(cc1CNc2n
    c3c(ncnc3n2C4C(C(C(O4)CO)O)O)N)Cl)Cl; c1
    cc(c(cc1CNc2nc3c(ncnc3n2[C@H]4[C@@H]([C@
    @H]([C@H](O4)CO)O)O)N)Cl)Cl    		 (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;
    8-[(3,4-dichlorobenzyl)amino]adenosine
    4015
    3BL
    CHEMBL3402614
    ZINC000263621156    		 1 C29 H34 N4 O2 InChI=1S/C29H34N4O2/c34-1
    9-27(15-26-16-30-20-32-26
    )31-17-28-14-24-8-4-5-9-2
    5(24)18-33(28)29(35)23-12
    -10-22(11-13-23)21-6-2-1-
    3-7-21/h1-3,6-7,10-13,16,
    19-20,24-25,27-28,31H,4-5
    ,8-9,14-15,17-18H2,(H,30,
    32)/t24-,25-,27+,28+/m1/s
    1;
    VZCULZJNALRGNB-CZJMETBBSA-N    		 O=C[C@H](Cc1[nH]cnc1)NC[C@@H]2C[C@H]3CCC
    C[C@@H]3CN2C(=O)c4ccc(cc4)c5ccccc5; O=CC
    (NCC3N(C(=O)c2ccc(c1ccccc1)cc2)CC4CCCCC4
    C3)Cc5cncn5; c1ccc(cc1)c2ccc(cc2)C(=O)N3
    CC4CCCCC4CC3CNC(Cc5cnc[nH]5)C=O; c1ccc(c
    c1)c2ccc(cc2)C(=O)N3C[C@H]4CCCC[C@@H]4C[
    C@H]3CN[C@@H](Cc5cnc[nH]5)C=O; O=C[CH](C
    c1[nH]cnc1)NC[CH]2C[CH]3CCCC[CH]3CN2C(=O
    )c4ccc(cc4)c5ccccc5    		 (2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
    4016
    3BM
    CHEMBL573819
    DB07046
    ZINC000034251101    		 1 C16 H14 Cl F2 I N2 O4 InChI=1S/C16H14ClF2IN2O4/
    c17-11-5-8(20)1-4-13(11)2
    1-15-10(2-3-12(18)14(15)1
    9)16(25)22-26-7-9(24)6-23
    /h1-5,9,21,23-24H,6-7H2,(
    H,22,25)/t9-/m1/s1;
    FCADPEDUULETPK-SECBINFHSA-N    		 c1cc(c(cc1I)Cl)Nc2c(ccc(c2F)F)C(=O)NOC[C
    @@H](CO)O; OC[CH](O)CONC(=O)c1ccc(F)c(F)
    c1Nc2ccc(I)cc2Cl; Clc2cc(I)ccc2Nc1c(C(=O
    )NOCC(O)CO)ccc(F)c1F; c1cc(c(cc1I)Cl)Nc2
    c(ccc(c2F)F)C(=O)NOCC(CO)O; OC[C@@H](O)C
    ONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2Cl    		 2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluorobenzamide
    4017
    3BN
    CHEMBL202602
    ZINC000014960381    		 1 C29 H33 N3 O5 S InChI=1S/C29H33N3O5S/c1-3
    2(38(2,36)37)25-17-22(28(
    34)21-11-7-4-8-12-21)16-2
    3(18-25)29(35)31-26(15-20
    -9-5-3-6-10-20)27(33)19-3
    0-24-13-14-24/h3-12,16-18
    ,24,26-27,30,33H,13-15,19
    H2,1-2H3,(H,31,35)/t26-,2
    7+/m0/s1;
    WCVRLSCSQDAERN-RRPNLBNLSA-N    		 CN(c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@
    @H](CNC3CC3)O)C(=O)c4ccccc4)S(=O)(=O)C;
    O=S(=O)(N(c2cc(C(=O)c1ccccc1)cc(c2)C(=O)
    NC(C(O)CNC3CC3)Cc4ccccc4)C)C; CN(c1cc(cc
    (c1)C(=O)NC(Cc2ccccc2)C(CNC3CC3)O)C(=O)c
    4ccccc4)S(=O)(=O)C; CN(c1cc(cc(c1)C(=O)c
    2ccccc2)C(=O)N[CH](Cc3ccccc3)[CH](O)CNC4
    CC4)[S](C)(=O)=O; CN(c1cc(cc(c1)C(=O)c2c
    cccc2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC
    4CC4)[S](C)(=O)=O    		 3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE
    4018
    3BO
    CHEMBL1812654
    ZINC000000163492    		 3 C10 H8 N2 InChI=1S/C10H8N2/c11-6-5-
    8-7-12-10-4-2-1-3-9(8)10/
    h1-4,7,12H,5H2;
    DMCPFOBLJMLSNX-UHFFFAOYSA-N    		 N#CCc2c1ccccc1nc2; c1ccc2c(c1)c(c[nH]2)C
    C#N; N#CCc1c[nH]c2ccccc12    		 1H-indol-3-ylacetonitrile
    4019
    3BP
    CHEMBL1230094
    ZINC000003989240    		 1 C30 H36 N6 O5 S InChI=1S/C30H36N6O5S/c1-2
    -42(40,41)36-26(18-20-8-1
    2-23(13-9-20)22-6-4-3-5-7
    -22)30(39)35-25(16-17-27(
    31)37)29(38)34-19-21-10-1
    4-24(15-11-21)28(32)33/h3
    -15,25-26,36H,2,16-19H2,1
    H3,(H2,31,37)(H3,32,33)(H
    ,34,38)(H,35,39)/t25-,26+
    /m0/s1;
    DSXLGZNVVMZNSK-IZZNHLLZSA-N    		 CCS(=O)(=O)N[C@H](Cc1ccc(cc1)c2ccccc2)C(
    =O)N[C@@H](CCC(=O)N)C(=O)NCc3ccc(cc3)C(=
    N)N; CCS(=O)(=O)NC(Cc1ccc(cc1)c2ccccc2)C
    (=O)NC(CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N;
    CC[S](=O)(=O)N[CH](Cc1ccc(cc1)c2ccccc2)
    C(=O)N[CH](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N
    )=N; CC[S](=O)(=O)N[C@H](Cc1ccc(cc1)c2cc
    ccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccc(
    cc3)C(N)=N; O=S(=O)(NC(C(=O)NC(C(=O)NCc1
    ccc(cc1)C(=[N@H])N)CCC(=O)N)Cc3ccc(c2ccc
    cc2)cc3)CC    		 2-(3-BIPHENYL-4-YL-2-ETHANESULFONYLAMINO-PROPIONYLAMINO)-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE)
    4020
    3BQ
    CHEMBL4101037
    ZINC000098208424    		 1 C19 H26 N4 O InChI=1S/C19H26N4O/c20-14
    -19(7-2-1-3-8-19)9-11-22-
    18(24)23-17-5-4-16-13-21-
    10-6-15(16)12-17/h4-6,10,
    12-13H,1-3,7-9,11,14,20H2
    ,(H2,22,23,24);
    NYAKHMNXWJGORW-UHFFFAOYSA-N    		 c1cc2cnccc2cc1NC(=O)NCCC3(CCCCC3)CN; NCC
    1(CCCCC1)CCNC(=O)Nc2ccc3cnccc3c2; O=C(NC
    CC1(CN)CCCCC1)Nc2ccc3c(c2)ccnc3    		 1-{2-[1-(aminomethyl)cyclohexyl]ethyl}-3-isoquinolin-6-ylurea
    4021
    3BR
    CHEMBL1230095
    ZINC000002012917    		 0 C3 H7 Br InChI=1S/C3H7Br/c1-2-3-4/
    h2-3H2,1H3;
    CYNYIHKIEHGYOZ-UHFFFAOYSA-N    		 BrCCC; CCCBr 1-BROMOPROPANE
    4022
    3BS
    ZINC000039187991    		 1 C16 H25 Cl N4 O3 S2 InChI=1S/C16H25ClN4O3S2/c
    1-15(2)8-10(9-16(3,4)21(1
    5)22)19-14(25)20-13-6-5-1
    1(7-12(13)17)26(18,23)24/
    h5-7,10,22H,8-9H2,1-4H3,(
    H2,18,23,24)(H2,19,20,25);
    WDEYGBCTTZKGRI-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccc(c(Cl)c1)NC(=S)NC2CC(N(O)
    C(C)(C)C2)(C)C; CC1(C)CC(CC(C)(C)N1O)NC(
    =S)Nc2ccc(cc2Cl)[S](N)(=O)=O; CC1(CC(CC(
    N1O)(C)C)NC(=S)Nc2ccc(cc2Cl)S(=O)(=O)N)C    		 3-chloro-4-{[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino}benzenesulfonamide;
    (4-{[(2-chloro-4-sulfamoylphenyl)carbamothioyl]amino}-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl
    4023
    3BT
    CHEMBL107201
    DB03910
    ZINC000003806239    		 2 C12 H18 N4 S2 InChI=1S/C12H18N4S2/c13-1
    1(14)17-6-4-9-2-1-3-10(8-
    9)5-7-18-12(15)16/h1-3,8H
    ,4-7H2,(H3,13,14)(H3,15,1
    6);
    YEUSLPIIQGZHQB-UHFFFAOYSA-N    		 [H]N=C(N)SCCc1cccc(c1)CCSC(=N)N; [H]/N=C
    (\N)/SCCc1cccc(c1)CCSC(=N)N; NC(=N)SCCc1
    cccc(CCSC(N)=N)c1; S(C(=[N@H])N)CCc1cccc
    (c1)CCSC(=[N@H])N    		 2-{2-[3-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-ISOTHIOUREA;
    S,S'-(1,3-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA
    4024
    3BU
    ZINC000084394822    		 2 C6 H12 O6 InChI=1S/C6H12O6/c7-1-3(9
    )5(11)6(12)4(10)2-8/h1,3-
    6,8-12H,2H2/t3-,4+,5-,6+/
    m1/s1;
    GZCGUPFRVQAUEE-MOJAZDJTSA-N    		 C([C@@H]([C@@H]([C@@H]([C@@H](C=O)O)O)O)
    O)O; OC[CH](O)[CH](O)[CH](O)[CH](O)C=O;
    O=CC(O)C(O)C(O)C(O)CO; C(C(C(C(C(C=O)O)O
    )O)O)O; OC[C@H](O)[C@H](O)[C@H](O)[C@H](
    O)C=O    		 L-allose
    4025
    3BV
    ZINC000263620317    		 282 C40 H61 N5 O7 InChI=1S/C40H61N5O7/c1-27
    (2)22-33(37(48)29(5)26-46
    )42-40(51)35(24-31-14-10-
    7-11-15-31)44-39(50)34(23
    -28(3)4)43-38(49)32(17-16
    -30-12-8-6-9-13-30)41-36(
    47)25-45-18-20-52-21-19-4
    5/h6-15,27-29,32-35,37,46
    ,48H,16-26H2,1-5H3,(H,41,
    47)(H,42,51)(H,43,49)(H,4
    4,50)/t29-,32+,33+,34+,35
    +,37+/m1/s1;
    CNNZTHKANUECTE-JMNVNGPASA-N    		 C[C@H](CO)[C@@H]([C@H](CC(C)C)NC(=O)[C@H
    ](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@
    H](CCc2ccccc2)NC(=O)CN3CCOCC3)O; CC(C)CC
    (C(C(C)CO)O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC
    (C)C)NC(=O)C(CCc2ccccc2)NC(=O)CN3CCOCC3;
    CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[
    CH](CC(C)C)NC(=O)[CH](CCc2ccccc2)NC(=O)C
    N3CCOCC3)[CH](O)[CH](C)CO; O=C(NC(C(=O)N
    C(C(=O)NC(C(=O)NC(CC(C)C)C(O)C(C)CO)Cc1c
    cccc1)CC(C)C)CCc2ccccc2)CN3CCOCC3; CC(C)
    C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]
    (CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN3
    CCOCC3)[C@@H](O)[C@H](C)CO    		 N-{(2S)-2-[(morpholin-4-ylacetyl)amino]-4-phenylbutanoyl}-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide;
    CARFILZOMIB, bound form
    4026
    3BW
    CHEMBL3356186
    ZINC000036453976    		 1 C19 H20 Cl N O4 S InChI=1S/C19H20ClNO4S/c20
    -14-1-3-15(4-2-14)25-16-5
    -7-17(8-6-16)26-13-19(18(
    22)21-23)9-11-24-12-10-19
    /h1-8,23H,9-13H2,(H,21,22
    );
    PMNRYCFAWDUYAJ-UHFFFAOYSA-N    		 Clc3ccc(Oc2ccc(SCC1(C(=O)NO)CCOCC1)cc2)c
    c3; ONC(=O)C1(CCOCC1)CSc2ccc(Oc3ccc(Cl)c
    c3)cc2; c1cc(ccc1Oc2ccc(cc2)Cl)SCC3(CCOC
    C3)C(=O)NO    		 4-({[4-(4-chlorophenoxy)phenyl]sulfanyl}methyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
    4027
    3BX
    CHEMBL3356187
    ZINC000219658503    		 1 C26 H30 N2 O5 InChI=1S/C26H30N2O5/c29-2
    5(27-30)26(11-15-31-16-12
    -26)20-33-24-9-7-22(8-10-
    24)2-1-21-3-5-23(6-4-21)1
    9-28-13-17-32-18-14-28/h3
    -10,30H,11-20H2,(H,27,29);
    RGQLOHCHGMQBNF-UHFFFAOYSA-N    		 c1cc(ccc1CN2CCOCC2)C#Cc3ccc(cc3)OCC4(CCO
    CC4)C(=O)NO; ONC(=O)C1(CCOCC1)COc2ccc(cc
    2)C#Cc3ccc(CN4CCOCC4)cc3; O=C(NO)C1(CCOC
    C1)COc4ccc(C#Cc2ccc(cc2)CN3CCOCC3)cc4    		 N-hydroxy-4-[(4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}phenoxy)methyl]tetrahydro-2H-pyran-4-carboxamide
    4028
    3BY
    ZINC000000403075    		 2 C6 H11 N O2 InChI=1S/C6H11NO2/c1-7-4-
    2-3-5(7)6(8)9/h5H,2-4H2,1
    H3,(H,8,9)/t5-/m0/s1;
    CWLQUGTUXBXTLF-YFKPBYRVSA-N    		 CN1CCCC1C(=O)O; CN1CCC[C@H]1C(O)=O; CN1C
    CC[C@H]1C(=O)O; CN1CCC[CH]1C(O)=O; O=C(O
    )C1CCCN1C    		 1-methyl-L-proline
    4029
    3BZ
    CHEMBL20563
    ZINC000000156863    		 3 C7 H5 Cl O2 InChI=1S/C7H5ClO2/c8-6-3-
    1-2-5(4-6)7(9)10/h1-4H,(H
    ,9,10);
    LULAYUGMBFYYEX-UHFFFAOYSA-N    		 O=C(O)c1cc(Cl)ccc1; OC(=O)c1cccc(Cl)c1;
    c1cc(cc(c1)Cl)C(=O)O    		 3-chlorobenzoate
    4030
    3C0
    CHEMBL376897
    DB11315
    ZINC000100047524    		 5 C18 H24 N O4 InChI=1S/C18H24NO4/c1-19(
    2)14-8-12(9-15(19)17-16(1
    4)23-17)22-18(21)13(10-20
    )11-6-4-3-5-7-11/h3-7,12-
    17,20H,8-10H2,1-2H3/q+1/t
    12-,13-,14-,15+,16-,17+/m
    1/s1;
    LZCOQTDXKCNBEE-IKIFYQGPSA-N    		 C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)c4ccccc
    4)C; C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H
    ]2O3)OC(=O)[C@H](CO)c4ccccc4)C; C[N+]1(C
    )[CH]2CC(C[CH]1[CH]3O[CH]23)OC(=O)[CH](C
    O)c4ccccc4; C[N+]1(C)[C@@H]2CC(C[C@H]1[C
    @@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4; O
    =C(OC1CC2[N+](C(C1)C3OC23)(C)C)C(c4ccccc
    4)CO    		 N-methyl scopolamine;
    (1R,2R,4S,5S,7s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane
    4031
    3C1
    CHEMBL99732
    ZINC000013555623    		 4 C8 H11 N3 O2 S InChI=1S/C8H11N3O2S/c1-2-
    11-6-10-14(12,13)8-5-9-4-
    3-7(8)11/h3-5,10H,2,6H2,1
    H3;
    QAUSQKIKGJNUAS-UHFFFAOYSA-N    		 CCN1CNS(=O)(=O)c2c1ccnc2; CCN1CN[S](=O)(
    =O)c2cnccc12; O=S2(=O)c1cnccc1N(CN2)CC    		 4-ethyl-3,4-dihydro-2H-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
    4032
    3C2
    CHEMBL103741
    ZINC000000006174    		 4 C8 H11 N3 O2 S InChI=1S/C8H11N3O2S/c1-2-
    11-6-10-14(12,13)8-7(11)4
    -3-5-9-8/h3-5,10H,2,6H2,1
    H3;
    YUNAWRDISADKIN-UHFFFAOYSA-N    		 O=S2(=O)c1ncccc1N(CN2)CC; CCN1CNS(=O)(=O
    )c2c1cccn2; CCN1CN[S](=O)(=O)c2ncccc12    		 4-ethyl-3,4-dihydro-2H-pyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide
    4033
    3C3
    ZINC000038190854    		 1 C9 H15 N9 O2 InChI=1S/C9H15N9O2/c1-2-3
    -18-9(5-7(11)17-20-15-5)1
    2-8(13-18)4-6(10)16-19-14
    -4/h14-17H,2-3,10-11H2,1H
    3;
    AZHWQKVREXJRBF-UHFFFAOYSA-N    		 n1n(c(nc1C=2NONC=2N)C3=C(N)NON3)CCC; CCC
    n1nc(nc1C2=C(N)NON2)C3=C(N)NON3; CCCn1c(
    nc(n1)C2=C(NON2)N)C3=C(NON3)N    		 4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5-DIHYDRO-1,2,5-OXADIAZOL-3-AMINE)
    4034
    3C4
    CHEMBL592010
    ZINC000000407042    		 25 C8 H7 Cl O3 InChI=1S/C8H7ClO3/c9-6-3-
    5(4-8(11)12)1-2-7(6)10/h1
    -3,10H,4H2,(H,11,12);
    IYTUKSIOQKTZEG-UHFFFAOYSA-N    		 Clc1cc(ccc1O)CC(=O)O; c1cc(c(cc1CC(=O)O)
    Cl)O; OC(=O)Cc1ccc(O)c(Cl)c1    		 (3-CHLORO-4-HYDROXYPHENYL)ACETIC ACID
    4035
    3C5
    CHEMBL3402235
    ZINC000003880944    		 2 C13 H14 N2 InChI=1S/C13H14N2/c1-14-9
    -11-4-2-5-12(8-11)13-6-3-
    7-15-10-13/h2-8,10,14H,9H
    2,1H3;
    LZJRRTLTBULOHU-UHFFFAOYSA-N    		 CNCc1cccc(c1)c2cccnc2; n2cccc(c1cc(ccc1)
    CNC)c2    		 N-methyl-1-[3-(pyridin-3-yl)phenyl]methanamine
    4036
    3C6
    ZINC000230470777    		 1 C18 H22 N4 O2 InChI=1S/C18H22N4O2/c19-1
    0-2-1-5-16(17(20)23)22-18
    (24)14-8-6-13(7-9-14)15-4
    -3-11-21-12-15/h3-4,6-9,1
    1-12,16H,1-2,5,10,19H2,(H
    2,20,23)(H,22,24)/t16-/m0
    /s1;
    VJTHQFAZPHZKKW-INIZCTEOSA-N    		 c1cc(cnc1)c2ccc(cc2)C(=O)NC(CCCCN)C(=O)N
    ; c1cc(cnc1)c2ccc(cc2)C(=O)N[C@@H](CCCCN
    )C(=O)N; NCCCC[CH](NC(=O)c1ccc(cc1)c2ccc
    nc2)C(N)=O; NCCCC[C@H](NC(=O)c1ccc(cc1)c
    2cccnc2)C(N)=O; O=C(N)C(NC(=O)c2ccc(c1cc
    cnc1)cc2)CCCCN    		 N~2~-[4-(pyridin-3-yl)benzoyl]-L-lysinamide
    4037
    3C7
    CHEMBL4639950
    ZINC000098208425    		 11 C7 H11 N O2 S3 InChI=1S/C7H11NO2S3/c9-7(
    10)4-2-12-6-3-13-5(1-11)8
    (4)6/h4-6,11H,1-3H2,(H,9,
    10)/t4-,5+,6-/m0/s1;
    ZTWVMVSSSBGFHH-JKUQZMGJSA-N    		 C1C(N2C(S1)CSC2CS)C(=O)O; C1[C@H](N2[C@@
    H](S1)CS[C@@H]2CS)C(=O)O; OC(=O)[C@@H]1C
    S[C@H]2CS[C@H](CS)N12; O=C(O)C1N2C(SCC2S
    C1)CS; OC(=O)[CH]1CS[CH]2CS[CH](CS)N12    		 (3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
    4038
    3C8
    ZINC000217351407    		 3 C16 H19 N7 InChI=1S/C16H19N7/c1-10-7
    -20-22-14(10)11-3-2-6-23(
    8-11)13-5-4-12-15(21-13)1
    6(17)19-9-18-12/h4-5,7,9,
    11H,2-3,6,8H2,1H3,(H,20,2
    2)(H2,17,18,19)/t11-/m0/s
    1;
    NUOOXGXOVSCCHC-NSHDSACASA-N    		 Cc1c[nH]nc1[C@H]2CCCN(C2)c3ccc4c(n3)c(nc
    n4)N; Cc1c[nH]nc1[C@H]2CCCN(C2)c3ccc4ncn
    c(N)c4n3; Cc1c[nH]nc1C2CCCN(C2)c3ccc4c(n
    3)c(ncn4)N; n1c(c(cn1)C)C4CN(c3nc2c(ncnc
    2N)cc3)CCC4; Cc1c[nH]nc1[CH]2CCCN(C2)c3c
    cc4ncnc(N)c4n3    		 6-[(3S)-3-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-4-amine
    4039
    3C9
    CHEMBL3335685
    ZINC000068208584    		 1 C16 H24 N6 O3 S InChI=1S/C16H24N6O3S/c1-1
    1(2)10-26(24,25)22-7-3-4-
    12(9-22)19-16(23)21-14-8-
    18-15-13(20-14)5-6-17-15/
    h5-6,8,11-12H,3-4,7,9-10H
    2,1-2H3,(H,17,18)(H2,19,2
    0,21,23)/t12-/m0/s1;
    UTTDMGAEOAWZGU-LBPRGKRZSA-N    		 CC(C)CS(=O)(=O)N1CCC[C@@H](C1)NC(=O)Nc2c
    nc3c(n2)cc[nH]3; CC(C)C[S](=O)(=O)N1CCC[
    CH](C1)NC(=O)Nc2cnc3[nH]ccc3n2; O=S(=O)(
    N3CCCC(NC(=O)Nc1nc2c(nc1)ncc2)C3)CC(C)C;
    CC(C)C[S](=O)(=O)N1CCC[C@@H](C1)NC(=O)N
    c2cnc3[nH]ccc3n2; CC(C)CS(=O)(=O)N1CCCC(
    C1)NC(=O)Nc2cnc3c(n2)cc[nH]3    		 1-{(3S)-1-[(2-methylpropyl)sulfonyl]piperidin-3-yl}-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
    4040
    3CA
    CHEMBL123154
    DB07047
    ZINC000016051803    		 1 C13 H8 Cl2 O3 InChI=1S/C13H8Cl2O3/c14-8
    -2-3-9(11(15)6-8)7-1-4-12
    (16)10(5-7)13(17)18/h1-6,
    16H,(H,17,18);
    SKAFZYDMDHPPJM-UHFFFAOYSA-N    		 Clc2cc(Cl)ccc2c1ccc(O)c(C(=O)O)c1; OC(=O
    )c1cc(ccc1O)c2ccc(Cl)cc2Cl; c1cc(c(cc1c2
    ccc(cc2Cl)Cl)C(=O)O)O    		 2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID
    4041
    3CB
    DB04593
    ZINC000014881275    		 1 C27 H37 N7 O6 S InChI=1S/C27H37N7O6S/c1-3
    -16(2)23(34-41(39,40)15-1
    8-5-4-6-20(13-18)27(37)38
    )26(36)33-21(11-12-22(28)
    29)25(35)32-14-17-7-9-19(
    10-8-17)24(30)31/h4-10,13
    ,16,21,23,34H,3,11-12,14-
    15H2,1-2H3,(H3,28,29)(H3,
    30,31)(H,32,35)(H,33,36)(
    H,37,38)/t16-,21+,23-/m1/
    s1;
    UBGNMISWPGURDN-XORNHQRDSA-N    		 O=C(O)c1cc(ccc1)CS(=O)(=O)NC(C(=O)NC(C(=
    O)NCc2ccc(cc2)C(=[N@H])N)CCC(=[N@H])N)C(
    C)CC; CCC(C)C(C(=O)NC(CCC(=N)N)C(=O)NCc1
    ccc(cc1)C(=N)N)NS(=O)(=O)Cc2cccc(c2)C(=O
    )O; CC[CH](C)[CH](N[S](=O)(=O)Cc1cccc(c1
    )C(O)=O)C(=O)N[CH](CCC(N)=N)C(=O)NCc2ccc
    (cc2)C(N)=N; CC[C@@H](C)[C@H](C(=O)N[C@@
    H](CCC(=N)N)C(=O)NCc1ccc(cc1)C(=N)N)NS(=
    O)(=O)Cc2cccc(c2)C(=O)O; CC[C@@H](C)[C@@
    H](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)C(=O)N[
    C@@H](CCC(N)=N)C(=O)NCc2ccc(cc2)C(N)=N    		 N-[(3-CARBOXYBENZYL)SULFONYL]ISOLEUCYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}-5-IMINOORNITHINAMIDE;
    3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-PROPYLCARBAMOYL]-2-METHYL-BUTYLSULFAMOYL}-METHYL)-BENZOIC ACID
    4042
    3CC
    DB07048
    ZINC000013686386    		 1 C17 H26 N2 O3 S InChI=1S/C17H26N2O3S/c1-3
    -5-12(6-4-2)17(20)19-15-9
    -13-7-8-16(23(18,21)22)11
    -14(13)10-15/h7-8,11-12,1
    5H,3-6,9-10H2,1-2H3,(H,19
    ,20)(H2,18,21,22)/t15-/m1
    /s1;
    XBYJCVDSFWJBSM-OAHLLOKOSA-N    		 CCCC(CCC)C(=O)N[C@@H]1Cc2ccc(cc2C1)S(=O)
    (=O)N; CCCC(CCC)C(=O)N[CH]1Cc2ccc(cc2C1)
    [S](N)(=O)=O; CCCC(CCC)C(=O)NC1Cc2ccc(cc
    2C1)S(=O)(=O)N; CCCC(CCC)C(=O)N[C@@H]1Cc
    2ccc(cc2C1)[S](N)(=O)=O; O=S(=O)(c1ccc2c
    (c1)CC(NC(=O)C(CCC)CCC)C2)N    		 N-[(2R)-5-(aminosulfonyl)-2,3-dihydro-1H-inden-2-yl]-2-propylpentanamide
    4043
    3CD
    ZINC000085591689    		 8 C22 H28 Cl N6 O14 P2 InChI=1S/C22H27ClN6O14P2/
    c23-4-11(30)10-2-1-3-28(5
    -10)21-17(33)15(31)12(41-
    21)6-39-44(35,36)43-45(37
    ,38)40-7-13-16(32)18(34)2
    2(42-13)29-9-27-14-19(24)
    25-8-26-20(14)29/h1-3,5,8
    -9,12-13,15-18,21-22,31-3
    4H,4,6-7H2,(H3-,24,25,26,
    35,36,37,38)/p+1/t12-,13-
    ,15-,16-,17-,18-,21-,22-/
    m1/s1;
    XIQCGHNADRRDKB-RBEMOOQDSA-O    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+
    ]5cccc(c5)C(=O)CCl)[CH](O)[CH]3O; c1cc(c
    [n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[
    P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3[C@H]([C
    @H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=
    O)CCl; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[
    P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H]
    (O)[C@@H]4O)[n+]5cccc(c5)C(=O)CCl)[C@@H]
    (O)[C@H]3O; c1cc(c[n+](c1)C2C(C(C(O2)COP
    (=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncn
    c5N)O)O)O)O)C(=O)CCl    		 3-(CHLOROACETYL) PYRIDINE ADENINE DINUCLEOTIDE;
    3-CAPAD
    4044
    3CE
    ZINC000000895820    		 1 C6 H5 Cl O2 InChI=1S/C6H5ClO2/c7-4-2-
    1-3-5(8)6(4)9/h1-3,8-9H;
    GQKDZDYQXPOXEM-UHFFFAOYSA-N    		 Oc1cccc(Cl)c1O; c1cc(c(c(c1)Cl)O)O; Clc1
    cccc(O)c1O    		 3-chlorobenzene-1,2-diol
    4045
    3CF
    CHEMBL1230101
    ZINC000002556575    		 2 C10 H10 N2 O2 InChI=1S/C10H10N2O2/c11-6
    -8-3-1-2-7(4-8)5-9(12)10(
    13)14/h1-4,9H,5,12H2,(H,1
    3,14)/t9-/m0/s1;
    ZHUOMTMPTNZOJE-VIFPVBQESA-N    		 c1cc(cc(c1)C#N)C[C@@H](C(=O)O)N; N[C@@H]
    (Cc1cccc(c1)C#N)C(O)=O; O=C(O)C(N)Cc1ccc
    c(C#N)c1; c1cc(cc(c1)C#N)CC(C(=O)O)N; N[
    CH](Cc1cccc(c1)C#N)C(O)=O    		 3-cyano-L-phenylalanine
    4046
    3CG    		 1 C9 H9 O5 Sb InChI=1S/C9H7O2.2H2O.O.Sb
    /c10-9(11)7-6-8-4-2-1-3-5
    -8;;;;/h1-2,4-7H,(H,10,11
    );2*1H2;;/q;;;;+2/p-2/b7-
    6-;;;;;
    ZTQRMGDLUGQTTF-VSJPESBJSA-L    		 c1cc(cc(c1)[Sb](=O)(O)O)C=CC(=O)O; OC(=O
    )C=Cc1cccc(c1)[Sb](O)(O)=O; OC(=O)\C=C/c
    1cccc(c1)[Sb](O)(O)=O; O=C(O)\C=C/c1cc(c
    cc1)[Sb](=O)(O)O    		 (2Z)-3-{3-[dihydroxy(oxido)-lambda~5~-stibanyl]phenyl}prop-2-enoic acid
    4047
    3CH
    CHEMBL41172
    DB01957
    ZINC000000404329    		 5 C6 H5 Cl O InChI=1S/C6H5ClO/c7-5-2-1
    -3-6(8)4-5/h1-4,8H;
    HORNXRXVQWOLPJ-UHFFFAOYSA-N    		 Clc1cc(O)ccc1; c1cc(cc(c1)Cl)O; Oc1cccc(
    Cl)c1    		 3-CHLOROPHENOL
    4048
    3CI    		 2 C28 H28 N6 O2 InChI=1S/C28H28N6O2/c1-17
    (2)26(35)31-28-30-25-15-2
    1(12-13-34(25)32-28)20-10
    -11-24-22(14-20)23(16-33(
    24)4)27(36)29-18(3)19-8-6
    -5-7-9-19/h5-18H,1-4H3,(H
    ,29,36)(H,31,32,35)/t18-/
    m0/s1;
    XYAYQAFPZOGMAA-SFHVURJKSA-N    		 C[C@@H](c1ccccc1)NC(=O)c2cn(c3c2cc(cc3)c
    4ccn5c(c4)nc(n5)NC(=O)C(C)C)C; CC(C)C(=O
    )Nc1nc2cc(ccn2n1)c3ccc4c(c3)c(cn4C)C(=O)
    NC(C)c5ccccc5; CC(C)C(=O)Nc1nn2ccc(cc2n1
    )c3ccc4n(C)cc(C(=O)N[C@@H](C)c5ccccc5)c4
    c3; CC(C)C(=O)Nc1nn2ccc(cc2n1)c3ccc4n(C)
    cc(C(=O)N[CH](C)c5ccccc5)c4c3    		 1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-phenylethyl]indole-3-carboxamide
    4049
    3CJ
    CHEMBL1518
    DB00550
    ZINC000004640636    		 4 C7 H10 N2 O S InChI=1S/C7H10N2OS/c1-2-3
    -5-4-6(10)9-7(11)8-5/h4H,
    2-3H2,1H3,(H2,8,9,10,11);
    KNAHARQHSZJURB-UHFFFAOYSA-N    		 CCCC1=CC(=O)NC(=S)N1; S=C1NC(=CC(=O)N1)C
    CC    		 6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
    4050
    3CK    		 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    4-6(16)8(18)9(19)11(21-4)
    23-12(3-15)10(20)7(17)5(2
    -14)22-12/h4-11,13-20H,1-
    3H2/t4-,5-,6-,7+,8+,9-,10
    +,11-,12+/m1/s1;
    CZMRCDWAGMRECN-CXWAYFSPSA-N    		 OC[CH]1O[CH](O[C]2(CO)O[CH](CO)[CH](O)[C
    H]2O)[CH](O)[CH](O)[CH]1O; C(C1C(C(C(C(O
    1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O; C([C@@
    H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C
    @H]([C@H]([C@H](O2)CO)O)O)CO)O)O)O)O; OC
    [C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@H](O
    )[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O; O1C
    (CO)C(O)C(O)C(O)C1OC2(OC(C(O)C2O)CO)CO    		 beta-D-tagatofuranosyl alpha-D-glucopyranoside
    4051
    3CL
    CHEMBL1230102
    ZINC000001690062    		 8 C3 H7 Cl O InChI=1S/C3H7ClO/c4-2-1-3
    -5/h5H,1-3H2;
    LAMUXTNQCICZQX-UHFFFAOYSA-N    		 C(CO)CCl; ClCCCO; OCCCCl 3-CHLOROPROPANOL
    4052
    3CM
    ZINC000058638358    		 5 C21 H38 O11 InChI=1S/C21H38O11/c22-9-
    12-14(24)15(25)17(27)21(3
    0-12)32-19-13(10-23)31-20
    (18(28)16(19)26)29-8-4-7-
    11-5-2-1-3-6-11/h11-28H,1
    -10H2/t12-,13-,14-,15+,16
    -,17-,18-,19-,20-,21-/m1/
    s1;
    FDBLAHXBTQUZSM-ZESVGKPKSA-N    		 O(CCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2
    O)C(O)C3O)CO; C1CCC(CC1)CCCOC2C(C(C(C(O2
    )CO)OC3C(C(C(C(O3)CO)O)O)O)O)O; C1CCC(CC
    1)CCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2
    )CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3
    )CO)O)O)O)O)O; OC[CH]1O[CH](O[CH]2[CH](O
    )[CH](O)[CH](OCCCC3CCCCC3)O[CH]2CO)[CH](
    O)[CH](O)[CH]1O; OC[C@H]1O[C@H](O[C@H]2[
    C@H](O)[C@@H](O)[C@H](OCCCC3CCCCC3)O[C@@
    H]2CO)[C@H](O)[C@@H](O)[C@@H]1O    		 3-CYCLOHEXYLPROPYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE;
    CYMAL-3
    4053
    3CN
    CHEMBL14409
    ZINC000016052656    		 45 C3 H9 N InChI=1S/C3H9N/c1-2-3-4/h
    2-4H2,1H3;
    WGYKZJWCGVVSQN-UHFFFAOYSA-N    		 NCCC; CCCN 3-AMINOPROPANE
    4054
    3CO    		 54 Co InChI=1S/Co/q+3;
    JAWGVVJVYSANRY-UHFFFAOYSA-N    		 [Co+3] COBALT (III) ION
    4055
    3CP
    ZINC000195757953    		 3 C25 H42 N7 O18 P3 S InChI=1S/C25H42N7O18P3S/c
    1-25(2,20(37)23(38)28-6-5
    -15(33)27-7-9-54-8-3-4-16
    (34)35)11-47-53(44,45)50-
    52(42,43)46-10-14-19(49-5
    1(39,40)41)18(36)24(48-14
    )32-13-31-17-21(26)29-12-
    30-22(17)32/h12-14,18-20,
    24,36-37H,3-11H2,1-2H3,(H
    ,27,33)(H,28,38)(H,34,35)
    (H,42,43)(H,44,45)(H2,26,
    29,30)(H2,39,40,41)/t14-,
    18-,19-,20+,24-/m1/s1;
    PDZSKLWSGCQECH-CITAKDKDSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSCCCC(=O)O)O; CC(C)(CO[P@@](=O)(O)O[
    P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O
    1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O
    )NCCC(=O)NCCSCCCC(=O)O)O; CC(C)(CO[P](O)
    (=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1
    O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=
    O)NCCC(=O)NCCSCCCC(O)=O; CC(C)(CO[P@](O)
    (=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[
    C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@
    H](O)C(=O)NCCC(=O)NCCSCCCC(O)=O; O=C(O)C
    CCSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)
    OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
    P(=O)(O)O    		 3-CARBOXYPROPYL-COENZYME A
    4056
    3CQ
    CHEMBL3342332
    ZINC000163914635    		 2 C35 H32 F N5 O4 S2 InChI=1S/C35H32FN5O4S2/c1
    -40(2)17-6-8-22-14-15-28(
    26(36)20-22)45-19-7-13-30
    -31(33(43)44)38-35(47-30)
    41-18-16-23-9-5-10-24(25(
    23)21-41)32(42)39-34-37-2
    7-11-3-4-12-29(27)46-34/h
    3-5,9-12,14-15,20H,7,13,1
    6-19,21H2,1-2H3,(H,43,44)
    (H,37,39,42);
    SOYCFODXNRVBTI-UHFFFAOYSA-N    		 CN(C)CC#Cc1ccc(c(c1)F)OCCCc2c(nc(s2)N3CC
    c4cccc(c4C3)C(=O)Nc5nc6ccccc6s5)C(=O)O;
    CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N3CCc4
    cccc(C(=O)Nc5sc6ccccc6n5)c4C3)c(F)c1; O=
    C(O)c1nc(sc1CCCOc2ccc(C#CCN(C)C)cc2F)N4C
    Cc3cccc(c3C4)C(=O)Nc5nc6ccccc6s5    		 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-yl]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic acid
    4057
    3CR    		 1 C9 H9 N O3 InChI=1S/C9H9NO3/c11-9(12
    )8(10-13)6-7-4-2-1-3-5-7/
    h1-5,13H,6H2,(H,11,12)/b1
    0-8+;
    PNTMGOUAICFJQK-CSKARUKUSA-N    		 c1ccc(cc1)CC(=NO)C(=O)O; c1ccc(cc1)C/C(=
    N\O)/C(=O)O; O/N=C(Cc1ccccc1)/C(O)=O; ON
    =C(Cc1ccccc1)C(O)=O; O=C(O)\C(=N\O)Cc1cc
    ccc1    		 (2E)-2-(hydroxyimino)-3-phenylpropanoic acid
    4058
    3CS
    ZINC000058638359    		 12 C36 H37 I N2 O4 InChI=1S/C36H37IN2O4/c1-3
    5(2,3)20-32(40)33-28-18-2
    7(43-22-26-15-12-24-8-6-7
    -9-29(24)38-26)16-17-30(2
    8)39(21-23-10-13-25(37)14
    -11-23)31(33)19-36(4,5)34
    (41)42/h6-18H,19-22H2,1-5
    H3,(H,41,42);
    VRDARPDCOSVXDY-UHFFFAOYSA-N    		 CC(C)(C)CC(=O)c1c2cc(ccc2n(c1CC(C)(C)C(=
    O)O)Cc3ccc(cc3)I)OCc4ccc5ccccc5n4; CC(C)
    (C)CC(=O)c1c(CC(C)(C)C(O)=O)n(Cc2ccc(I)c
    c2)c3ccc(OCc4ccc5ccccc5n4)cc13; O=C(O)C(
    C)(C)Cc4c(c3cc(OCc1nc2c(cc1)cccc2)ccc3n4
    Cc5ccc(I)cc5)C(=O)CC(C)(C)C    		 3-[3-(3,3-DIMETHYLBUTANOYL)-1-(4-IODOBENZYL)-5-(QUINOLIN-2-YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACID
    4059
    3CT
    CHEMBL3808682
    ZINC000000402813    		 0 C9 H10 Cl N O3 InChI=1S/C9H10ClNO3/c10-6
    -3-5(1-2-8(6)12)4-7(11)9(
    13)14/h1-3,7,12H,4,11H2,(
    H,13,14)/t7-/m0/s1;
    ACWBBAGYTKWBCD-ZETCQYMHSA-N    		 c1cc(c(cc1CC(C(=O)O)N)Cl)O; c1cc(c(cc1C[
    C@@H](C(=O)O)N)Cl)O; N[CH](Cc1ccc(O)c(Cl
    )c1)C(O)=O; Clc1cc(ccc1O)CC(C(=O)O)N; N[
    C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O    		 3-chloro-L-tyrosine
    4060
    3CU
    CHEMBL1230107    		 5 C8 H15 N O5 InChI=1S/C8H15NO5/c10-2-3
    -6(12)8(14)5-7(13)4(11)1-
    9(3)5/h3-8,10-14H,1-2H2/t
    3-,4+,5-,6-,7-,8-/m1/s1;
    AXTGOJVKRHFYBT-XAZAIFFQSA-N    		 C1[C@@H]([C@H]([C@H]2[N@@]1[C@@H]([C@H](
    [C@@H]2O)O)CO)O)O; OC[CH]1[CH](O)[CH](O)
    [CH]2[CH](O)[CH](O)CN12; OC[C@@H]1[C@@H]
    (O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN12;
    C1C(C(C2N1C(C(C2O)O)CO)O)O; OC2C(O)C1N(C
    (C(O)C1O)CO)C2    		 CASUARINE;
    (1R,2R,3R,6S,7S,7aR)-3-(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,6,7-tetrol
    4061
    3CW
    CHEMBL5280755    		 2 C18 H22 Cl2 N4 O InChI=1S/C18H22Cl2N4O/c1-
    11-16(12-4-3-5-13(19)15(1
    2)20)23-14(10-25)17(22-11
    )24-8-6-18(2,21)7-9-24/h3
    -5,25H,6-10,21H2,1-2H3;
    UMDIPOISWYLRIC-UHFFFAOYSA-N    		 Cc1nc(N2CCC(C)(N)CC2)c(CO)nc1c3cccc(Cl)c
    3Cl; Cc1c(nc(c(n1)N2CCC(CC2)(C)N)CO)c3cc
    cc(c3Cl)Cl; Clc1cccc(c1Cl)c1nc(CO)c(nc1C
    )N1CCC(C)(N)CC1    		 [3-(4-amino-4-methylpiperidin-1-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol
    4062
    3CX
    ZINC000002168583    		 27 C9 H19 N O4 S InChI=1S/C9H19NO4S/c11-9(
    7-15(12,13)14)6-10-8-4-2-
    1-3-5-8/h8-11H,1-7H2,(H,1
    2,13,14)/t9-/m0/s1;
    INEWUCPYEUEQTN-VIFPVBQESA-N    		 C1CCC(CC1)NCC(CS(=O)(=O)O)O; O=S(=O)(O)C
    C(O)CNC1CCCCC1; O[C@@H](CNC1CCCCC1)C[S](
    O)(=O)=O; O[CH](CNC1CCCCC1)C[S](O)(=O)=O    		 (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
    4063
    3CY
    ZINC000038377624    		 2 C31 H34 N4 O9 S InChI=1S/C31H34N4O9S/c1-1
    7(36)32-23(14-27(40)41)29
    (42)33-21-11-10-19-8-5-9-
    20-12-24(35(28(19)20)31(2
    1)44)30(43)34-22(13-26(38
    )39)25(37)16-45-15-18-6-3
    -2-4-7-18/h2-9,21-24H,10-
    16H2,1H3,(H,32,36)(H,33,4
    2)(H,34,43)(H,38,39)(H,40
    ,41)/t21-,22-,23-,24-/m0/
    s1;
    PEECWFLPGAWBQR-ZJZGAYNASA-N    		 CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1CCc2cc
    cc3C[C@H](N(C1=O)c23)C(=O)N[C@@H](CC(O)=
    O)C(=O)CSCc4ccccc4; CC(=O)N[C@@H](CC(=O)
    O)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@@H](C
    3)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc4ccccc4;
    CC(=O)NC(CC(=O)O)C(=O)NC1CCc2cccc3c2N(C
    1=O)C(C3)C(=O)NC(CC(=O)O)C(=O)CSCc4ccccc
    4; O=C(O)CC(C(=O)CSCc1ccccc1)NC(=O)C4N3c
    2c(cccc2CCC(C3=O)NC(=O)C(NC(=O)C)CC(=O)O
    )C4; CC(=O)N[CH](CC(O)=O)C(=O)N[CH]1CCc2
    cccc3C[CH](N(C1=O)c23)C(=O)N[CH](CC(O)=O
    )C(=O)CSCc4ccccc4    		 (3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO]-4-OXO-1,2,4,5,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOL-2-YL}CARBONYL)AMINO]-5-(BENZYLSULFANYL)-4-OXOPENTANOIC ACID
    4064
    3CZ
    CHEMBL427896
    DB07049
    ZINC000024980987    		 1 C21 H27 N3 O4 S InChI=1S/C21H27N3O4S/c1-1
    6-15-22(18-7-9-19(10-8-18
    )24(25)26)13-14-23(16)29(
    27,28)20-11-5-17(6-12-20)
    21(2,3)4/h5-12,16H,13-15H
    2,1-4H3/t16-/m1/s1;
    SOFGQQQVQZQJFS-MRXNPFEDSA-N    		 C[C@@H]1C[N@](CC[N@]1S(=O)(=O)c2ccc(cc2)
    C(C)(C)C)c3ccc(cc3)[N+](=O)[O-]; C[C@@H]
    1CN(CCN1[S](=O)(=O)c2ccc(cc2)C(C)(C)C)c3
    ccc(cc3)[N+]([O-])=O; C[CH]1CN(CCN1[S](=
    O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+](
    [O-])=O; [O-][N+](=O)c1ccc(cc1)N2CC(N(CC
    2)S(=O)(=O)c3ccc(cc3)C(C)(C)C)C; CC1CN(C
    CN1S(=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3
    )[N+](=O)[O-]    		 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine
    4065
    3D0
    ZINC000230470987    		 2 C30 H45 N7 O6 InChI=1S/C30H45N7O6/c1-20
    (38)27(30(42)37-26(28(32)
    40)15-22-9-4-3-5-10-22)34
    -17-24(19-43-18-23-11-8-1
    4-33-16-23)36-29(41)25(35
    -21(2)39)12-6-7-13-31/h3-
    5,8-11,14,16,20,24-27,34,
    38H,6-7,12-13,15,17-19,31
    H2,1-2H3,(H2,32,40)(H,35,
    39)(H,36,41)(H,37,42)/t20
    -,24-,25+,26+,27-/m0/s1;
    ONESZEKAUJQLFI-AMDJRULPSA-N    		 C[CH](O)[CH](NC[CH](COCc1cccnc1)NC(=O)[C
    H](CCCCN)NC(C)=O)C(=O)N[CH](Cc2ccccc2)C(
    N)=O; C[C@@H]([C@@H](C(=O)N[C@H](Cc1cccc
    c1)C(=O)N)NC[C@@H](COCc2cccnc2)NC(=O)[C@
    @H](CCCCN)NC(=O)C)O; C[C@H](O)[C@H](NC[C
    @@H](COCc1cccnc1)NC(=O)[C@@H](CCCCN)NC(C
    )=O)C(=O)N[C@H](Cc2ccccc2)C(N)=O; CC(C(C
    (=O)NC(Cc1ccccc1)C(=O)N)NCC(COCc2cccnc2)
    NC(=O)C(CCCCN)NC(=O)C)O; O=C(N)C(NC(=O)C
    (NCC(NC(=O)C(NC(=O)C)CCCCN)COCc1cccnc1)C
    (O)C)Cc2ccccc2    		 N-[(2S)-2-[(N~2~-acetyl-D-lysyl)amino]-3-(pyridin-3-ylmethoxy)propyl]-L-allothreonyl-D-phenylalaninamide
    4066
    3D1
    CHEMBL449329
    ZINC000001081581    		 25 C10 H13 N5 O3 InChI=1S/C10H13N5O3/c11-9
    -8-10(13-3-12-9)15(4-14-8
    )7-1-5(17)6(2-16)18-7/h3-
    7,16-17H,1-2H2,(H2,11,12,
    13)/t5-,6+,7+/m0/s1;
    OLXZPDWKRNYJJZ-RRKCRQDMSA-N    		 c1nc(c2c(n1)n(cn2)C3CC(C(O3)CO)O)N; Nc1n
    cnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3;
    n2c1c(ncnc1n(c2)C3OC(C(O)C3)CO)N; Nc1nc
    nc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3; c1nc
    (c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)
    O)N    		 (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol;
    2'-DEOXYADENOSINE
    4067
    3D2
    ZINC000230471048    		 2 C18 H24 N4 O InChI=1S/C18H24N4O/c19-9-
    2-1-8-17(18(20)23)22-12-1
    4-5-3-6-15(11-14)16-7-4-1
    0-21-13-16/h3-7,10-11,13,
    17,22H,1-2,8-9,12,19H2,(H
    2,20,23)/t17-/m0/s1;
    HSVQHUWOLRPWEF-KRWDZBQOSA-N    		 c1cc(cc(c1)c2cccnc2)CNC(CCCCN)C(=O)N; O=
    C(N)C(NCc2cc(c1cccnc1)ccc2)CCCCN; c1cc(c
    c(c1)c2cccnc2)CN[C@@H](CCCCN)C(=O)N; NCC
    CC[CH](NCc1cccc(c1)c2cccnc2)C(N)=O; NCCC
    C[C@H](NCc1cccc(c1)c2cccnc2)C(N)=O    		 N~2~-[3-(pyridin-3-yl)benzyl]-L-lysinamide
    4068
    3D3
    CHEMBL468815
    ZINC000001513677    		 1 C7 H8 N6 O S InChI=1S/C7H8N6OS/c8-3(14
    )1-15-7-12-4-5(9)10-2-11-
    6(4)13-7/h2H,1H2,(H2,8,14
    )(H3,9,10,11,12,13);
    LZGZHYMVMFIEIY-UHFFFAOYSA-N    		 O=C(N)CSc2nc1ncnc(c1n2)N; c1nc(c2c(n1)nc
    ([nH]2)SCC(=O)N)N; NC(=O)CSc1[nH]c2c(N)n
    cnc2n1    		 2-[(6-AMINO-7H-PURIN-8-YL)THIO]ACETAMIDE
    4069
    3D4
    ZINC000263620282    		 1 C33 H45 N7 O5 InChI=1S/C33H45N7O5/c1-22
    (41)30(33(45)39-28(31(35)
    43)18-23-8-3-2-4-9-23)40-
    29(42)21-38-32(44)27(11-5
    -6-16-34)37-19-24-12-14-2
    5(15-13-24)26-10-7-17-36-
    20-26/h2-4,7-10,12-15,17,
    20,22,27-28,30,33,37,39,4
    1,45H,5-6,11,16,18-19,21,
    34H2,1H3,(H2,35,43)(H,38,
    44)(H,40,42)/t22-,27+,28-
    ,30+,33-/m1/s1;
    BRQFAWWKRPKMBL-ZQZHLTTKSA-N    		 C[C@H]([C@@H]([C@H](N[C@H](Cc1ccccc1)C(=
    O)N)O)NC(=O)CNC(=O)[C@H](CCCCN)NCc2ccc(c
    c2)c3cccnc3)O; O=C(N)C(NC(O)C(NC(=O)CNC(
    =O)C(NCc2ccc(c1cccnc1)cc2)CCCCN)C(O)C)Cc
    3ccccc3; CC(C(C(NC(Cc1ccccc1)C(=O)N)O)NC
    (=O)CNC(=O)C(CCCCN)NCc2ccc(cc2)c3cccnc3)
    O; C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CC
    CCN)NCc1ccc(cc1)c2cccnc2)[C@@H](O)N[C@H]
    (Cc3ccccc3)C(N)=O; C[CH](O)[CH](NC(=O)CN
    C(=O)[CH](CCCCN)NCc1ccc(cc1)c2cccnc2)[CH
    ](O)N[CH](Cc3ccccc3)C(N)=O    		 N~2~-[4-(pyridin-3-yl)benzyl]-L-lysyl-N-[(1R,2S,3R)-1-{[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino}-1,3-dihydroxybutan-2-yl]glycinamide
    4070
    3D5
    ZINC000230470932    		 1 C18 H24 N4 O InChI=1S/C18H24N4O/c19-10
    -2-1-5-17(18(20)23)22-12-
    14-6-8-15(9-7-14)16-4-3-1
    1-21-13-16/h3-4,6-9,11,13
    ,17,22H,1-2,5,10,12,19H2,
    (H2,20,23)/t17-/m1/s1;
    KSWNFCZKQDWGEE-QGZVFWFLSA-N    		 NCCCC[C@@H](NCc1ccc(cc1)c2cccnc2)C(N)=O;
    O=C(N)C(NCc2ccc(c1cccnc1)cc2)CCCCN; c1c
    c(cnc1)c2ccc(cc2)CNC(CCCCN)C(=O)N; NCCCC
    [CH](NCc1ccc(cc1)c2cccnc2)C(N)=O; c1cc(c
    nc1)c2ccc(cc2)CN[C@H](CCCCN)C(=O)N    		 N~2~-[4-(pyridin-3-yl)benzyl]-D-lysinamide
    4071
    3D6
    ZINC000230470842    		 1 C18 H24 N4 O InChI=1S/C18H24N4O/c19-10
    -2-1-5-17(18(20)23)22-12-
    14-6-8-15(9-7-14)16-4-3-1
    1-21-13-16/h3-4,6-9,11,13
    ,17,22H,1-2,5,10,12,19H2,
    (H2,20,23)/t17-/m0/s1;
    KSWNFCZKQDWGEE-KRWDZBQOSA-N    		 c1cc(cnc1)c2ccc(cc2)CN[C@@H](CCCCN)C(=O)
    N; O=C(N)C(NCc2ccc(c1cccnc1)cc2)CCCCN; c
    1cc(cnc1)c2ccc(cc2)CNC(CCCCN)C(=O)N; NCC
    CC[CH](NCc1ccc(cc1)c2cccnc2)C(N)=O; NCCC
    C[C@H](NCc1ccc(cc1)c2cccnc2)C(N)=O    		 N~2~-[4-(pyridin-3-yl)benzyl]-L-lysinamide
    4072
    3D7
    CHEMBL4288628
    ZINC000230838197    		 1 C9 H10 N4 O InChI=1S/C9H10N4O/c1-13-5
    -7(4-12-13)6-2-8(10)9(14)
    11-3-6/h2-5H,10H2,1H3,(H,
    11,14);
    ZGGRJKLRPVNTDT-UHFFFAOYSA-N    		 Cn1cc(cn1)C2=CNC(=O)C(=C2)N; O=C2NC=C(c1
    cn(nc1)C)C=C2N    		 3-amino-5-(1-methyl-1H-pyrazol-4-yl)pyridin-2(1H)-one
    4073
    3D8
    CHEMBL3326654
    ZINC000098208427    		 1 C11 H9 N5 InChI=1S/C11H9N5/c1-3-9(7
    -12-5-1)15-11-10-4-2-6-16
    (10)14-8-13-11/h1-8H,(H,1
    3,14,15);
    KTWGHBNFKBORPM-UHFFFAOYSA-N    		 N(c1cccnc1)c2ncnn3cccc23; n1c(c2cccn2nc1
    )Nc3cccnc3; c1cc(cnc1)Nc2c3cccn3ncn2    		 N-(pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
    4074
    3D9
    CHEMBL3326742
    ZINC000098208428    		 1 C17 H13 N5 InChI=1S/C17H13N5/c1-2-4-
    13(5-3-1)14-10-16-17(19-1
    2-20-22(16)11-14)21-15-6-
    8-18-9-7-15/h1-12H,(H,18,
    19,20,21);
    KOECVTWSFPGZJE-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc3c(ncnn3c2)Nc4ccncc4; N(c1
    ccncc1)c2ncnn3cc(cc23)c4ccccc4; n1c(c2cc
    (cn2nc1)c3ccccc3)Nc4ccncc4    		 6-phenyl-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
    4075
    3DA
    ZINC000013540901    		 0 C10 H14 N5 O6 P InChI=1S/C10H14N5O6P/c11-
    8-7-9(13-3-12-8)15(4-14-7
    )10-6(16)1-5(21-10)2-20-2
    2(17,18)19/h3-6,10,16H,1-
    2H2,(H2,11,12,13)(H2,17,1
    8,19)/t5-,6+,10+/m0/s1;
    XKFCKNDXVMFENB-BAJZRUMYSA-N    		 O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3;
    c1nc(c2c(n1)n(cn2)C3C(CC(O3)COP(=O)(O)O
    )O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C[C
    @H](O3)COP(=O)(O)O)O)N; Nc1ncnc2n(cnc12)
    [CH]3O[CH](CO[P](O)(O)=O)C[CH]3O; Nc1ncn
    c2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)C[
    C@H]3O    		 3'-DEOXYADENOSINE-5'-MONOPHOSPHATE
    4076
    3DB    		 0 C8 H8 N4 O4 S3 InChI=1/C8H8N4O4S3/c9-18(
    13,14)8-11-10-7(17-8)12-1
    9(15,16)6-4-2-1-3-5-6/h1-
    5H,(H,10,12)(H2,9,13,14)/
    f/h12H,9H2;
    PWDGTQXZLNDOKS-TVNKGWMHCZ    		 N[S](=O)(=O)c1sc(N[S](=O)(=O)c2ccccc2)nn
    1; O=S(=O)(c1nnc(s1)NS(=O)(=O)c2ccccc2)N
    ; c1ccc(cc1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)
    N    		 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide
    4077
    3DC
    ZINC000098208429    		 1 C14 H11 N7 InChI=1S/C14H11N7/c1-3-15
    -4-2-12(1)20-14-13-5-10(1
    1-6-17-18-7-11)8-21(13)19
    -9-16-14/h1-9H,(H,17,18)(
    H,15,16,19,20);
    KFPMWFGUHKKDSW-UHFFFAOYSA-N    		 [nH]1cc(cn1)c2cn3ncnc(Nc4ccncc4)c3c2; n3
    n2cc(c1cnnc1)cc2c(nc3)Nc4ccncc4; c1cnccc
    1Nc2c3cc(cn3ncn2)c4c[nH]nc4    		 6-(1H-pyrazol-4-yl)-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
    4078
    3DD
    ZINC000038599093    		 8 C10 H12 N4 O4 InChI=1S/C10H12N4O4/c11-9
    -7-5(1-2-12-9)14(4-13-7)3
    -6(15)8(16)10(17)18/h1-2,
    4,6,8,15-16H,3H2,(H2,11,1
    2)(H,17,18)/t6-,8-/m1/s1;
    PBWCZGPIALILAS-HTRCEHHLSA-N    		 c1cnc(c2c1n(cn2)C[C@H]([C@H](C(=O)O)O)O)
    N; O=C(O)C(O)C(O)Cn1c2ccnc(c2nc1)N; Nc1n
    ccc2n(C[CH](O)[CH](O)C(O)=O)cnc12; c1cnc
    (c2c1n(cn2)CC(C(C(=O)O)O)O)N; Nc1nccc2n(
    C[C@@H](O)[C@@H](O)C(O)=O)cnc12    		 (2R,3R)-4-(4-AMINO-1H-IMIDAZO[4,5-C]PYRIDIN-1-YL)-2,3-DIHYDROXYBUTANOIC ACID
    4079
    3DE
    DB07051    		 2 C14 H17 N2 O2 InChI=1S/C14H16N2O2/c1-4-
    18-14(17)13-10(2)15-16(11
    (13)3)12-8-6-5-7-9-12/h5-
    9H,4H2,1-3H3/p+1;
    BUIZDUYEIRRDAV-UHFFFAOYSA-O    		 O=C(OCC)c2c([nH+]n(c1ccccc1)c2C)C; CCOC(
    =O)c1c([nH+]n(c1C)c2ccccc2)C; CCOC(=O)c1
    c(C)[nH+]n(c1C)c2ccccc2    		 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
    4080
    3DG
    CHEMBL73502
    DB03609
    ZINC000006119279    		 1 C10 H13 N5 O4 InChI=1S/C10H13N5O4/c11-1
    0-13-7-6(8(18)14-10)12-3-
    15(7)9-5(17)1-4(2-16)19-9
    /h3-5,9,16-17H,1-2H2,(H3,
    11,13,14,18)/t4-,5+,9+/m0
    /s1;
    OROIAVZITJBGSM-OBXARNEKSA-N    		 O=C1c2ncn(c2N=C(N)N1)C3OC(CC3O)CO; c1nc2
    c(n1[C@H]3[C@@H](C[C@H](O3)CO)O)N=C(NC2=
    O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](
    CO)C[C@H]3O; NC1=Nc2n(cnc2C(=O)N1)[CH]3O
    [CH](CO)C[CH]3O; c1nc2c(n1C3C(CC(O3)CO)O
    )N=C(NC2=O)N    		 9-(3-DEOXY-BETA-D-RIBOFURANOSYL)GUANINE;
    3-DEOXYGUANOSINE
    4081
    3DH
    CHEMBL195660
    DB07052
    ZINC000013507220    		 4 C12 H17 N5 O3 S InChI=1S/C12H17N5O3S/c1-2
    -21-3-6-8(18)9(19)12(20-6
    )17-5-16-7-10(13)14-4-15-
    11(7)17/h4-6,8-9,12,18-19
    H,2-3H2,1H3,(H2,13,14,15)
    /t6-,8-,9-,12-/m1/s1;
    HMXHURAGFHWODC-WOUKDFQISA-N    		 CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c
    2ncnc3N)O)O; CCSCC1C(C(C(O1)n2cnc3c2ncnc
    3N)O)O; CCSC[CH]1O[CH]([CH](O)[CH]1O)n2c
    nc3c(N)ncnc23; CCSC[C@H]1O[C@H]([C@H](O)
    [C@@H]1O)n2cnc3c(N)ncnc23; n2c1c(ncnc1n(
    c2)C3OC(C(O)C3O)CSCC)N    		 5'-S-ethyl-5'-thioadenosine;
    S-adenosylethane
    4082
    3DI
    CHEMBL5201189
    ZINC000004293774    		 1 C9 H9 N3 InChI=1S/C9H9N3/c10-8-3-1
    -2-7(6-8)9-4-5-11-12-9/h1
    -6H,10H2,(H,11,12);
    SXPNWQIDNWGAEB-UHFFFAOYSA-N    		 Nc1cccc(c1)c2[nH]ncc2; c1cc(cc(c1)N)c2cc
    n[nH]2    		 3-(1~{H}-pyrazol-5-yl)aniline;
    3-(1H-pyrazol-5yl)aniline
    4083
    3DJ
    CHEMBL4071755
    ZINC000003869266    		 4 C10 H12 N2 O4 InChI=1S/C10H12N2O4/c11-6
    (10(15)16)4-8(14)5-2-1-3-
    7(13)9(5)12/h1-3,6,13H,4,
    11-12H2,(H,15,16)/t6-/m0/
    s1;
    VCKPUUFAIGNJHC-LURJTMIESA-N    		 N[CH](CC(=O)c1cccc(O)c1N)C(O)=O; N[C@@H]
    (CC(=O)c1cccc(O)c1N)C(O)=O; c1cc(c(c(c1)
    O)N)C(=O)CC(C(=O)O)N; c1cc(c(c(c1)O)N)C(
    =O)C[C@@H](C(=O)O)N; O=C(O)C(N)CC(=O)c1c
    ccc(O)c1N    		 (2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid
    4084
    3DK
    CHEMBL2418761
    ZINC000095921281    		 1 C21 H16 F2 N6 InChI=1S/C21H16F2N6/c1-28
    -10-15(7-26-28)13-5-18-19
    (9-25-21(18)24-6-13)16-8-
    27-29(12-16)11-14-4-17(22
    )2-3-20(14)23/h2-10,12H,1
    1H2,1H3,(H,24,25);
    SDWMCZUOCJDBOJ-UHFFFAOYSA-N    		 Fc1cc(c(F)cc1)Cn2ncc(c2)c5c4cc(c3cn(nc3)
    C)cnc4nc5; Cn1cc(cn1)c2cnc3[nH]cc(c4cnn(
    Cc5cc(F)ccc5F)c4)c3c2; Cn1cc(cn1)c2cc3c(
    c[nH]c3nc2)c4cnn(c4)Cc5cc(ccc5F)F    		 3-[1-(2,5-difluorobenzyl)-1H-pyrazol-4-yl]-5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
    4085
    3DL
    CHEMBL3359881
    ZINC000219974676    		 1 C17 H12 N2 O3 InChI=1S/C17H12N2O3/c20-1
    4-3-1-2-13(8-14)16-10-18-
    9-15(19-16)11-4-6-12(7-5-
    11)17(21)22/h1-10,20H,(H,
    21,22);
    RUXBJTDGOHITBG-UHFFFAOYSA-N    		 O=C(O)c3ccc(c2nc(c1cc(O)ccc1)cnc2)cc3; O
    c1cccc(c1)c2cncc(n2)c3ccc(cc3)C(O)=O; c1
    cc(cc(c1)O)c2cncc(n2)c3ccc(cc3)C(=O)O    		 4-[6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid
    4086
    3DM
    CHEMBL109652
    ZINC000000154666    		 12 C8 H10 O3 InChI=1S/C8H10O3/c1-10-6-
    4-3-5-7(11-2)8(6)9/h3-5,9
    H,1-2H3;
    KLIDCXVFHGNTTM-UHFFFAOYSA-N    		 COc1cccc(c1O)OC; COc1cccc(OC)c1O; O(c1cc
    cc(OC)c1O)C    		 2,6-dimethoxyphenol
    4087
    3DN
    CHEMBL3765269
    ZINC000204944239    		 1 C24 H29 N3 O InChI=1S/C24H29N3O/c1-17-
    5-4-6-21-22(17)15-23(25-2
    4(21)28)19-9-7-18(8-10-19
    )16-27-13-11-20(12-14-27)
    26(2)3/h4-10,15,20H,11-14
    ,16H2,1-3H3,(H,25,28);
    ZAVBKFISCRSHAT-UHFFFAOYSA-N    		 CN(C)C1CCN(CC1)Cc2ccc(cc2)C3=Cc4c(C)cccc
    4C(=O)N3; O=C1c4cccc(c4C=C(N1)c2ccc(cc2)
    CN3CCC(N(C)C)CC3)C; Cc1cccc2c1C=C(NC2=O)
    c3ccc(cc3)CN4CCC(CC4)N(C)C    		 3-(4-{[4-(dimethylamino)piperidin-1-yl]methyl}phenyl)-5-methylisoquinolin-1(2H)-one
    4088
    3DO
    ZINC000013547141    		 2 C6 H12 O5 InChI=1S/C6H12O5/c7-2-5-3
    (8)1-4(9)6(10)11-5/h3-10H
    ,1-2H2/t3-,4+,5+,6+/m0/s1;
    RJDIFQMDPPUATQ-SLPGGIOYSA-N    		 OC[CH]1O[CH](O)[CH](O)C[CH]1O; OC[C@H]1O
    [C@@H](O)[C@H](O)C[C@@H]1O; OC1C(OC(O)C(
    O)C1)CO; C1C(C(OC(C1O)O)CO)O; C1[C@@H]([
    C@H](O[C@H]([C@@H]1O)O)CO)O    		 3-deoxy-beta-D-glucopyranose;
    3-deoxy-beta-D-ribo-hexopyranose;
    3-deoxy-beta-D-glucose;
    3-deoxy-D-glucose;
    3-deoxy-glucose
    4089
    3DP    		 1 C13 H29 N O3 S InChI=1S/C13H29NO3S/c1-4-
    5-6-7-8-9-11-14(2,3)12-10
    -13-18(15,16)17/h4-13H2,1
    -3H3;
    QZRAABPTWGFNIU-UHFFFAOYSA-N    		 CCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]; [O-]
    S(=O)(=O)CCC[N+](C)(CCCCCCCC)C; CCCCCCCC
    [N+](C)(C)CCC[S]([O-])(=O)=O    		 3-(N,N-DIMETHYLOCTYLAMMONIO)PROPANESULFONATE
    4090
    3DQ
    ZINC000095921324    		 6 C15 H18 O7 InChI=1S/C15H18O7/c1-22-9
    -4-2-8(3-5-9)6-10-12(17)1
    3(18)11(16)7-15(10,21)14(
    19)20/h2-5,10-11,13,16,18
    ,21H,6-7H2,1H3,(H,19,20)/
    t10-,11-,13+,15-/m1/s1;
    KDOXKRDIRCHNDT-UQFNBPPOSA-N    		 COc1ccc(C[C@@H]2C(=O)[C@@H](O)[C@H](O)C[
    C@]2(O)C(O)=O)cc1; O=C1C(C(O)(C(=O)O)CC(
    O)C1O)Cc2ccc(OC)cc2; COc1ccc(C[CH]2C(=O)
    [CH](O)[CH](O)C[C]2(O)C(O)=O)cc1; COc1cc
    c(cc1)CC2C(=O)C(C(CC2(C(=O)O)O)O)O; COc1
    ccc(cc1)C[C@@H]2C(=O)[C@H]([C@@H](C[C@@]
    2(C(=O)O)O)O)O    		 (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
    4091
    3DR
    ZINC000005848245    		 10 C5 H11 O6 P InChI=1S/C5H11O6P/c6-4-1-
    2-10-5(4)3-11-12(7,8)9/h4
    -6H,1-3H2,(H2,7,8,9)/t4-,
    5+/m0/s1;
    BVOBPNSQIRMLCA-CRCLSJGQSA-N    		 O=P(OCC1OCCC1O)(O)O; C1CO[C@@H]([C@H]1O)
    COP(=O)(O)O; O[C@H]1CCO[C@@H]1CO[P](O)(O
    )=O; C1COC(C1O)COP(=O)(O)O; O[CH]1CCO[CH
    ]1CO[P](O)(O)=O    		 1',2'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE;
    ABASIC DIDEOXYRIBOSE
    4092
    3DS
    DB04347
    ZINC000100018238    		 9 C7 H8 O5 InChI=1S/C7H8O5/c8-4-1-3(
    7(11)12)2-5(9)6(4)10/h1,5
    -6,9-10H,2H2,(H,11,12)/t5
    -,6-/m1/s1;
    SLWWJZMPHJJOPH-PHDIDXHHSA-N    		 C1C(C(C(=O)C=C1C(=O)O)O)O; O[C@@H]1CC(=C
    C(=O)[C@H]1O)C(O)=O; O[CH]1CC(=CC(=O)[CH
    ]1O)C(O)=O; O=C1C=C(C(=O)O)CC(O)C1O; C1[
    C@H]([C@@H](C(=O)C=C1C(=O)O)O)O    		 (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid;
    3-dehydroshikimate
    4093
    3DT
    CHEMBL1230115
    ZINC000004428195    		 1 C11 H16 N2 O5 InChI=1S/C11H16N2O5/c1-6-
    4-13(11(17)12(2)10(6)16)9
    -3-7(15)8(5-14)18-9/h4,7-
    9,14-15H,3,5H2,1-2H3/t7-,
    8+,9+/m0/s1;
    JCVDICFLPGDHAT-DJLDLDEBSA-N    		 CC1=CN(C(=O)N(C1=O)C)C2CC(C(O2)CO)O; CC1
    =CN(C(=O)N(C1=O)C)[C@H]2C[C@@H]([C@H](O2
    )CO)O; CN1C(=O)N(C=C(C)C1=O)[C@H]2C[C@H]
    (O)[C@@H](CO)O2; CN1C(=O)N(C=C(C)C1=O)[C
    H]2C[CH](O)[CH](CO)O2    		 3-methylthymidine
    4094
    3DU
    ZINC000013517513    		 2 C10 H14 N O9 P InChI=1S/C10H14NO9P/c12-5
    -1-2-11(7(13)3-5)10-9(15)
    8(14)6(20-10)4-19-21(16,1
    7)18/h1-3,6,8-10,12,14-15
    H,4H2,(H2,16,17,18)/t6-,8
    -,9-,10-/m1/s1;
    BMAAJONJGSMHCR-PEBGCTIMSA-N    		 O=P(O)(O)OCC2OC(N1C(=O)C=C(O)C=C1)C(O)C2
    O; C1=CN(C(=O)C=C1O)C2C(C(C(O2)COP(=O)(O
    )O)O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C
    O[P](O)(O)=O)N2C=CC(=CC2=O)O; C1=CN(C(=O
    )C=C1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(
    =O)(O)O)O)O; O[CH]1[CH](O)[CH](O[CH]1CO[
    P](O)(O)=O)N2C=CC(=CC2=O)O    		 4-hydroxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-2(1H)-one;
    3-deazauridine 5'-monophosphate
    4095
    3DV
    ZINC000219974791    		 1 C17 H13 N3 O3 InChI=1S/C17H13N3O3/c18-1
    6-15(10-4-6-11(7-5-10)17(
    22)23)20-14(9-19-16)12-2-
    1-3-13(21)8-12/h1-9,21H,(
    H2,18,19)(H,22,23);
    SMCZWNHNLRIBBG-UHFFFAOYSA-N    		 c1cc(cc(c1)O)c2cnc(c(n2)c3ccc(cc3)C(=O)O
    )N; Nc1ncc(nc1c2ccc(cc2)C(O)=O)c3cccc(O)
    c3; O=C(O)c1ccc(cc1)c2nc(cnc2N)c3cccc(O)
    c3    		 4-[3-amino-6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid
    4096
    3DW
    CHEMBL3359893
    ZINC000116147183    		 2 C22 H21 N5 O2 InChI=1S/C22H21N5O2/c1-26
    -6-8-27(9-7-26)16-4-2-14(
    3-5-16)15-10-18-17-11-19(
    22(28)29)23-13-20(17)25-2
    1(18)24-12-15/h2-5,10-13H
    ,6-9H2,1H3,(H,24,25)(H,28
    ,29);
    AVGXCPYDUVBUKP-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]c5cnc(cc5
    c4c3)C(O)=O; CN1CCN(CC1)c2ccc(cc2)c3cc4c
    5cc(ncc5[nH]c4nc3)C(=O)O; O=C(O)c5ncc2c(
    c1cc(cnc1n2)c3ccc(cc3)N4CCN(C)CC4)c5    		 3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid
    4097
    3DX
    CHEMBL3359895    		 2 C22 H20 N6 InChI=1S/C22H20N6/c1-27-6
    -8-28(9-7-27)18-4-2-15(3-
    5-18)16-10-20-19-11-17(12
    -23)24-14-21(19)26-22(20)
    25-13-16/h2-5,10-11,13-14
    H,6-9H2,1H3,(H,25,26);
    PVRJSOWSQUNARV-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ncc5[nH]c
    4nc3)C#N; N#Cc5ncc2c(c1cc(cnc1n2)c3ccc(c
    c3)N4CCN(C)CC4)c5; CN1CCN(CC1)c2ccc(cc2)
    c3cnc4[nH]c5cnc(cc5c4c3)C#N    		 3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
    4098
    3DY    		 1 C6 H10 O5 InChI=1S/C6H10O5/c7-3-2-1
    -10-5(3)4(8)6(9)11-2/h2-9
    H,1H2/t2-,3+,4-,5+,6-/m0/
    s1;
    DCQFFOLNJVGHLW-ZSNZIGRDSA-N    		 C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@H](O2)
    O)O)O; OC2OC1C(O)C(OC1)C2O; C1C2C(C(O1)C
    (C(O2)O)O)O; O[CH]1O[CH]2CO[CH]([CH]1O)[
    CH]2O; O[C@H]1O[C@H]2CO[C@@H]([C@@H]1O)[
    C@@H]2O    		 3,6-anhydro-beta-L-galactopyranose
    4099
    3DZ
    ZINC000098208430    		 2 C20 H27 N2 O4 P InChI=1S/C20H27N2O4P/c21-
    13-17-8-4-7-16(11-17)12-1
    8(20(23)24)14-27(25,26)19
    (22)10-9-15-5-2-1-3-6-15/
    h1-8,11,18-19H,9-10,12-14
    ,21-22H2,(H,23,24)(H,25,2
    6)/t18-,19-/m1/s1;
    OGZYJUYHRXGJNP-RTBURBONSA-N    		 O=C(O)C(Cc1cccc(c1)CN)CP(=O)(O)C(N)CCc2c
    cccc2; c1ccc(cc1)CCC(N)P(=O)(CC(Cc2cccc(
    c2)CN)C(=O)O)O; NCc1cccc(C[CH](C[P](O)(=
    O)[CH](N)CCc2ccccc2)C(O)=O)c1; c1ccc(cc1
    )CC[C@H](N)P(=O)(C[C@@H](Cc2cccc(c2)CN)C
    (=O)O)O; NCc1cccc(C[C@H](C[P](O)(=O)[C@@
    H](N)CCc2ccccc2)C(O)=O)c1    		 (2S)-2-[3-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid
    4100
    3E0
    ZINC000263621008    		 1 C14 H15 F N2 O2 S InChI=1S/C14H15FN2O2S/c1-
    18-13-10(3-2-4-11(13)15)1
    2-9-20-14(16-12)17-5-7-19
    -8-6-17/h2-4,9H,5-8H2,1H3;
    RWYMBUBQZGZFES-UHFFFAOYSA-N    		 Fc3cccc(c1nc(sc1)N2CCOCC2)c3OC; COc1c(F)
    cccc1c2csc(n2)N3CCOCC3; COc1c(cccc1F)c2c
    sc(n2)N3CCOCC3    		 4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine
    4101
    3E1
    ZINC000005160689    		 1 C16 H16 N2 O4 InChI=1S/C16H16N2O4/c1-9(
    19)17-11-3-5-15(21)13(7-1
    1)14-8-12(18-10(2)20)4-6-
    16(14)22/h3-8,21-22H,1-2H
    3,(H,17,19)(H,18,20);
    PHJCCQZHFLRCAA-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(O)c(c1)c2cc(NC(C)=O)ccc2O;
    CC(=O)Nc1ccc(c(c1)c2cc(ccc2O)NC(=O)C)O;
    O=C(Nc1cc(c(O)cc1)c2cc(ccc2O)NC(=O)C)C    		 N,N'-(6,6'-dihydroxybiphenyl-3,3'-diyl)diacetamide;
    acetaminophen dimer
    4102
    3E2
    CHEMBL1405739
    ZINC000017744184    		 2 C11 H8 N4 O2 S InChI=1S/C11H8N4O2S/c16-8
    (17)5-15-7-4-2-1-3-6(7)9-
    10(15)12-11(18)14-13-9/h1
    -4H,5H2,(H,16,17)(H,12,14
    ,18);
    LCMDWJXBUZDEKA-UHFFFAOYSA-N    		 c1ccc2c(c1)C3=NNC(=S)N=C3N2CC(=O)O; O=C(
    O)CN2c1c(cccc1)C3=NNC(=S)N=C23; OC(=O)CN
    1c2ccccc2C3=NNC(=S)N=C13    		 (3-thioxo-2,3-dihydro-5H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid
    4103
    3E3
    ZINC000098208431    		 0 C15 H24 N2 O2 InChI=1S/C15H24N2O2/c1-9(
    2)7-12(16)14(18)15(19)17-
    13-6-5-10(3)8-11(13)4/h5-
    6,8-9,12,14,18H,7,16H2,1-
    4H3,(H,17,19)/t12-,14-/m0
    /s1;
    XWFQWPNLHKGJIR-JSGCOSHPSA-N    		 Cc1ccc(c(c1)C)NC(=O)[C@H]([C@H](CC(C)C)N
    )O; CC(C)C[CH](N)[CH](O)C(=O)Nc1ccc(C)cc
    1C; Cc1ccc(c(c1)C)NC(=O)C(C(CC(C)C)N)O;
    CC(C)C[C@H](N)[C@H](O)C(=O)Nc1ccc(C)cc1C
    ; O=C(Nc1ccc(cc1C)C)C(O)C(N)CC(C)C    		 (2S,3S)-3-amino-N-(2,4-dimethylphenyl)-2-hydroxy-5-methylhexanamide
    4104
    3E4
    CHEMBL3356007    		 1 C32 H31 Cl N6 O3 S InChI=1S/C32H31ClN6O3S/c1
    -20-19-28(39-43(40,41)29-
    11-5-4-10-26(29)33)23-7-2
    -3-8-24(23)30(20)42-31-25
    (9-6-17-35-31)27-16-18-36
    -32(38-27)37-22-14-12-21(
    34)13-15-22/h2-11,16-19,2
    1-22,39H,12-15,34H2,1H3,(
    H,36,37,38)/t21-,22-;
    VMXTWHCDROGRNY-HZCBDIJESA-N    		 Cc1cc(c2ccccc2c1Oc3c(cccn3)c4ccnc(n4)NC5
    CCC(CC5)N)NS(=O)(=O)c6ccccc6Cl; Clc1cccc
    c1S(=O)(=O)Nc6c2c(cccc2)c(Oc5ncccc5c3nc(
    ncc3)NC4CCC(N)CC4)c(c6)C; Cc1cc(N[S](=O)
    (=O)c2ccccc2Cl)c3ccccc3c1Oc4ncccc4c5ccnc
    (N[CH]6CC[CH](N)CC6)n5; Cc1cc(N[S](=O)(=
    O)c2ccccc2Cl)c3ccccc3c1Oc4ncccc4c5ccnc(N
    [C@H]6CC[C@H](N)CC6)n5    		 N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]-3-methylnaphthalen-1-yl}-2-chlorobenzenesulfonamide
    4105
    3E5
    ZINC000098208432    		 3 C35 H52 N4 O6 InChI=1S/C35H52N4O6/c1-21
    (2)16-28(31(40)34(43)36-2
    7-15-14-24(7)19-25(27)8)3
    7-32(41)29(17-22(3)4)38-3
    3(42)30(18-23(5)6)39-35(4
    4)45-20-26-12-10-9-11-13-
    26/h9-15,19,21-23,28-31,4
    0H,16-18,20H2,1-8H3,(H,36
    ,43)(H,37,41)(H,38,42)(H,
    39,44)/t28-,29-,30-,31-/m
    0/s1;
    XNTRDXDHYHIHKK-ORYMTKCHSA-N    		 Cc1ccc(c(c1)C)NC(=O)C(C(CC(C)C)NC(=O)C(C
    C(C)C)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2)O;
    CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH]
    (CC(C)C)NC(=O)OCc1ccccc1)[CH](O)C(=O)Nc2
    ccc(C)cc2C; O=C(Nc1ccc(cc1C)C)C(O)C(NC(=
    O)C(NC(=O)C(NC(=O)OCc2ccccc2)CC(C)C)CC(C
    )C)CC(C)C; Cc1ccc(c(c1)C)NC(=O)[C@H]([C@
    H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]
    (CC(C)C)NC(=O)OCc2ccccc2)O; CC(C)C[C@H](
    NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC
    (=O)OCc1ccccc1)[C@H](O)C(=O)Nc2ccc(C)cc2
    C    		 N-[(benzyloxy)carbonyl]-L-leucyl-N-{(2S,3S)-1-[(2,4-dimethylphenyl)amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl}-L-leucinamide
    4106
    3E6    		 1 C44 H70 O23 InChI=1S/C44H70O23/c1-17-
    11-43-9-5-22-41(2,7-4-8-4
    2(22,3)40(59)66-38-34(58)
    30(54)26(50)20(14-47)63-3
    8)23(43)6-10-44(17,16-43)
    67-39-35(65-37-33(57)29(5
    3)25(49)19(13-46)62-37)31
    (55)27(51)21(64-39)15-60-
    36-32(56)28(52)24(48)18(1
    2-45)61-36/h18-39,45-58H,
    1,4-16H2,2-3H3/t18-,19-,2
    0-,21-,22+,23+,24-,25-,26
    -,27-,28+,29+,30+,31+,32-
    ,33-,34-,35-,36-,37+,38+,
    39+,41-,42-,43-,44+/m1/s1;
    SPYZRRVRFHDMJY-QMEMPQSWSA-N    		 CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C
    (C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)OC7C
    (C(C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8
    )CO)O)O)O; C[C]12CCC[C](C)([CH]1CC[C]34C
    C(=C)[C](CC[CH]23)(C4)O[CH]5O[CH](CO[CH]
    6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH](O)[C
    H](O)[CH]5O[CH]7O[CH](CO)[CH](O)[CH](O)[
    CH]7O)C(=O)O[CH]8O[CH](CO)[CH](O)[CH](O)
    [CH]8O; C[C@@]12CCC[C@](C)([C@H]1CC[C@]3
    4CC(=C)[C@](CC[C@@H]23)(C4)O[C@@H]5O[C@H
    ](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C
    @H]6O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]7O[C
    @H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(=O)O[C
    @@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O;
    C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC
    [C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@
    @H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]
    ([C@H](O6)CO)O)O)O)O)O)O[C@H]7[C@@H]([C@
    H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@
    H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O    		 Rebaudioside A2
    4107
    3E7
    CHEMBL4466393
    ZINC000206021539    		 1 C28 H24 N2 O3 S InChI=1S/C28H24N2O3S/c1-2
    -25(21-10-4-3-5-11-21)29-
    28(31)23-15-16-26-22(19-2
    3)17-18-30(26)34(32,33)27
    -14-8-12-20-9-6-7-13-24(2
    0)27/h3-19,25H,2H2,1H3,(H
    ,29,31)/t25-/m0/s1;
    SEVOIRSEDVSYGP-VWLOTQADSA-N    		 CC[C@H](NC(=O)c1ccc2n(ccc2c1)[S](=O)(=O)
    c3cccc4ccccc34)c5ccccc5; CCC(c1ccccc1)NC
    (=O)c2ccc3c(c2)ccn3S(=O)(=O)c4cccc5c4ccc
    c5; CC[CH](NC(=O)c1ccc2n(ccc2c1)[S](=O)(
    =O)c3cccc4ccccc34)c5ccccc5; CC[C@@H](c1c
    cccc1)NC(=O)c2ccc3c(c2)ccn3S(=O)(=O)c4cc
    cc5c4cccc5; O=S(=O)(c2c1ccccc1ccc2)n4c3c
    cc(cc3cc4)C(=O)NC(c5ccccc5)CC    		 1-(naphthalen-1-ylsulfonyl)-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide
    4108
    3E8
    CHEMBL3402762
    DB15133
    ZINC000043202335    		 6 C29 H28 N6 O2 InChI=1S/C29H28N6O2/c1-34
    -12-10-21(11-13-34)20-37-
    26-17-31-29(32-18-26)25-7
    -3-5-23(15-25)19-35-28(36
    )9-8-27(33-35)24-6-2-4-22
    (14-24)16-30/h2-9,14-15,1
    7-18,21H,10-13,19-20H2,1H
    3;
    AHYMHWXQRWRBKT-UHFFFAOYSA-N    		 CN1CCC(CC1)COc2cnc(nc2)c3cccc(c3)CN4C(=O
    )C=CC(=N4)c5cccc(c5)C#N; CN1CCC(CC1)COc2
    cnc(nc2)c3cccc(CN4N=C(C=CC4=O)c5cccc(c5)
    C#N)c3; N#Cc5cccc(C1=NN(C(=O)C=C1)Cc4cc(
    c3ncc(OCC2CCN(C)CC2)cn3)ccc4)c5    		 3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile
    4109
    3E9
    ZINC000008216158    		 4 C15 H30 O7 P2 InChI=1S/C15H30O7P2/c1-13
    (2)7-5-8-14(3)9-6-10-15(4
    )11-12-21-24(19,20)22-23(
    16,17)18/h7,9,15H,5-6,8,1
    0-12H2,1-4H3,(H,19,20)(H2
    ,16,17,18)/b14-9+/t15-/m0
    /s1;
    UGQVBUXMCRXOIF-HNRFISLBSA-N    		 CC(CCC=C(C)CCC=C(C)C)CCOP(=O)(O)OP(=O)(O
    )O; C[C@@H](CC/C=C(\C)/CCC=C(C)C)CCOP(=O
    )(O)OP(=O)(O)O; O=P(O)(O)OP(=O)(OCCC(C)C
    C\C=C(/C)CC\C=C(/C)C)O; C[C@H](CCO[P](O)
    (=O)O[P](O)(O)=O)CC\C=C(/C)CCC=C(C)C; C[
    CH](CCO[P](O)(=O)O[P](O)(O)=O)CCC=C(C)CC
    C=C(C)C    		 (3S,6E)-3,7,11-trimethyldodeca-6,10-dien-1-yl trihydrogen diphosphate
    4110
    3EA
    CHEMBL200495
    DB07053
    ZINC000013677960    		 2 C24 H23 F3 N2 O5 InChI=1S/C24H23F3N2O5/c1-
    2-4-17-20(8-6-18-22(17)34
    -28-23(18)24(25,26)27)33-
    12-3-11-32-16-5-7-19-15(1
    3-16)9-10-29(19)14-21(30)
    31/h5-10,13H,2-4,11-12,14
    H2,1H3,(H,30,31);
    TWVYNPULGKGJOS-UHFFFAOYSA-N    		 CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc4c
    1onc4C(F)(F)F; CCCc1c(ccc2c1onc2C(F)(F)F
    )OCCCOc3ccc4c(c3)ccn4CC(=O)O; O=C(O)Cn4c
    cc3cc(OCCCOc2ccc1c(onc1C(F)(F)F)c2CCC)cc
    c34    		 2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYLBENZO[D]ISOXAZOL-6-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID
    4111
    3EB
    CHEMBL2365081
    ZINC000095590835    		 3 C10 H10 O4 InChI=1S/C10H10O4/c11-9(1
    2)5-4-7-2-1-3-8(6-7)10(13
    )14/h1-3,6H,4-5H2,(H,11,1
    2)(H,13,14);
    XUOCLOJWCPUKCS-UHFFFAOYSA-N    		 OC(=O)CCc1cccc(c1)C(O)=O; O=C(O)c1cccc(c
    1)CCC(=O)O; c1cc(cc(c1)C(=O)O)CCC(=O)O    		 3-(2-CARBOXYETHYL)BENZOIC ACID
    4112
    3EC
    ZINC000263620581    		 1 C8 H11 N O2 S InChI=1S/C8H11NO2S/c9-3-4
    -12-6-8-2-1-7(5-10)11-8/h
    1-2,5H,3-4,6,9H2;
    IXLKFYGLYDVEMS-UHFFFAOYSA-N    		 NCCSCc1oc(C=O)cc1; c1cc(oc1CSCCN)C=O; O=
    Cc1oc(cc1)CSCCN    		 5-{[(2-aminoethyl)sulfanyl]methyl}furan-2-carbaldehyde
    4113
    3ED
    CHEMBL5196403    		 2 C20 H24 Cl2 N4 O2 InChI=1S/C20H24Cl2N4O2/c1
    -12-19(23)20(11-28-12)6-8
    -25(9-7-20)16-10-17(27)26
    (13(2)24-16)15-5-3-4-14(2
    1)18(15)22/h3-5,10,12,19H
    ,6-9,11,23H2,1-2H3/t12-,1
    9+/m0/s1;
    WYUIJDCKOPRFJO-HXPMCKFVSA-N    		 C[CH]1OCC2(CCN(CC2)C3=CC(=O)N(C(=N3)C)c4
    cccc(Cl)c4Cl)[CH]1N; C[C@@H]1OCC2(CCN(CC
    2)C3=CC(=O)N(C(=N3)C)c4cccc(Cl)c4Cl)[C@@
    H]1N; C[C@H]1[C@H](C2(CCN(CC2)C3=CC(=O)N
    (C(=N3)C)c4cccc(c4Cl)Cl)CO1)N; Clc1cccc(
    c1Cl)N1C(=O)C=C(N=C1C)N1CCC2(CC1)COC(C)C
    2N; CC1C(C2(CCN(CC2)C3=CC(=O)N(C(=N3)C)c
    4cccc(c4Cl)Cl)CO1)N    		 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4(3H)-one
    4114
    3EE
    ZINC000030724120    		 2 C10 H9 N O4 InChI=1S/C10H9NO4/c11-7-4
    -2-1-3-6(7)8(12)5-9(13)10
    (14)15/h1-4H,5,11H2,(H,14
    ,15);
    CAOVWYZQMPNAFJ-UHFFFAOYSA-N    		 O=C(c1ccccc1N)CC(=O)C(=O)O; Nc1ccccc1C(=
    O)CC(=O)C(O)=O; c1ccc(c(c1)C(=O)CC(=O)C(
    =O)O)N    		 4-(2-aminophenyl)-2,4-dioxobutanoic acid
    4115
    3EF
    CHEMBL570732
    ZINC000049695103    		 4 C38 H38 N3 O9 P InChI=1S/C38H38N3O9P/c42-
    31-18-16-27(17-19-31)20-3
    4(37(44)45)39-36(43)30(22
    -32-23-33(41-50-32)29-14-
    8-3-9-15-29)25-51(47,48)3
    5(21-26-10-4-1-5-11-26)40
    -38(46)49-24-28-12-6-2-7-
    13-28/h1-19,23,30,34-35,4
    2H,20-22,24-25H2,(H,39,43
    )(H,40,46)(H,44,45)(H,47,
    48)/t30-,34+,35-/m1/s1;
    ZPFSKFCSVXPMBD-JHOVWCEZSA-N    		 OC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](Cc2on
    c(c2)c3ccccc3)C[P](O)(=O)[CH](Cc4ccccc4)
    NC(=O)OCc5ccccc5; O=C(O)C(NC(=O)C(CP(=O)
    (O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)Cc4onc(c
    3ccccc3)c4)Cc5ccc(O)cc5; c1ccc(cc1)C[C@H
    ](NC(=O)OCc2ccccc2)P(=O)(C[C@@H](Cc3cc(n
    o3)c4ccccc4)C(=O)N[C@@H](Cc5ccc(cc5)O)C(
    =O)O)O; OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[
    C@H](Cc2onc(c2)c3ccccc3)C[P](O)(=O)[C@H]
    (Cc4ccccc4)NC(=O)OCc5ccccc5; c1ccc(cc1)C
    C(NC(=O)OCc2ccccc2)P(=O)(CC(Cc3cc(no3)c4
    ccccc4)C(=O)NC(Cc5ccc(cc5)O)C(=O)O)O    		 N-{(2S)-3-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-tyrosine
    4116
    3EG
    ZINC000001607502    		 0 C4 H6 F3 N O2 InChI=1S/C4H6F3NO2/c5-4(6
    ,7)1-2(8)3(9)10/h2H,1,8H2
    ,(H,9,10)/t2-/m0/s1;
    AQPCXCOPDSEKQT-REOHCLBHSA-N    		 N[CH](CC(F)(F)F)C(O)=O; FC(F)(F)CC(N)C(=
    O)O; C(C(C(=O)O)N)C(F)(F)F; N[C@@H](CC(F
    )(F)F)C(O)=O; C([C@@H](C(=O)O)N)C(F)(F)F    		 (2S)-2-amino-4,4,4-trifluorobutanoic acid
    4117
    3EH
    CHEMBL3402741
    ZINC000139452556    		 1 C26 H34 N4 O5 S InChI=1S/C26H34N4O5S/c1-5
    -29(6-2)13-8-14-35-25(31)
    27-21-10-7-9-19(15-21)17-
    30-26(32)36-18-22(28-30)2
    0-11-12-23(33-3)24(16-20)
    34-4/h7,9-12,15-16H,5-6,8
    ,13-14,17-18H2,1-4H3,(H,2
    7,31);
    WVYHFPSGWCCXMO-UHFFFAOYSA-N    		 CCN(CC)CCCOC(=O)Nc1cccc(c1)CN2C(=O)SCC(=
    N2)c3ccc(c(c3)OC)OC; O=C(OCCCN(CC)CC)Nc1
    cccc(c1)CN3N=C(c2cc(OC)c(OC)cc2)CSC3=O;
    CCN(CC)CCCOC(=O)Nc1cccc(CN2N=C(CSC2=O)c3
    ccc(OC)c(OC)c3)c1    		 3-(diethylamino)propyl (3-{[5-(3,4-dimethoxyphenyl)-2-oxo-2H-1,3,4-thiadiazin-3(6H)-yl]methyl}phenyl)carbamate
    4118
    3EI    		 1 C16 H12 N4 O S InChI=1S/C16H12N4OS/c21-1
    2-6-4-11(5-7-12)18-16-19-
    13(10-22-16)14-9-17-15-3-
    1-2-8-20(14)15/h1-10,21H,
    (H,18,19);
    NAJHZKDVMWYLOU-UHFFFAOYSA-N    		 c1ccn2c(c1)ncc2c3csc(n3)Nc4ccc(cc4)O; Oc
    1ccc(Nc2scc(n2)c3cnc4ccccn34)cc1    		 4-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]phenol
    4119
    3EJ
    CHEMBL593034
    ZINC000045348763    		 2 C22 H17 F N6 O3 InChI=1S/C22H17FN6O3/c23-
    18-3-1-2-15(10-18)12-25-2
    1(30)19-11-17(8-9-24-19)2
    0-26-28-29(27-20)13-14-4-
    6-16(7-5-14)22(31)32/h1-1
    1H,12-13H2,(H,25,30)(H,31
    ,32);
    VMAHZFWSXKJIIT-UHFFFAOYSA-N    		 Fc1cccc(c1)CNC(=O)c4nccc(c2nn(nn2)Cc3ccc
    (C(=O)O)cc3)c4; OC(=O)c1ccc(Cn2nnc(n2)c3
    ccnc(c3)C(=O)NCc4cccc(F)c4)cc1; c1cc(cc(
    c1)F)CNC(=O)c2cc(ccn2)c3nnn(n3)Cc4ccc(cc
    4)C(=O)O    		 4-[(5-{2-[(3-fluorobenzyl)carbamoyl]pyridin-4-yl}-2H-tetrazol-2-yl)methyl]benzoic acid
    4120
    3EK    		 2 C24 H26 F N5 O3 InChI=1S/C24H26FN5O3/c1-1
    5-10-19(11-21(28-15)23(31
    )26-12-16-4-8-20(25)9-5-1
    6)22-27-14-30(29-22)13-17
    -2-6-18(7-3-17)24(32)33/h
    4-5,8-11,14,17-18H,2-3,6-
    7,12-13H2,1H3,(H,26,31)(H
    ,32,33)/t17-,18-;
    PBYUEXSDWHTFAM-IYARVYRRSA-N    		 Fc1ccc(cc1)CNC(=O)c4nc(cc(c2ncn(n2)CC3CC
    C(C(=O)O)CC3)c4)C; Cc1cc(cc(n1)C(=O)NCc2
    ccc(F)cc2)c3ncn(C[CH]4CC[CH](CC4)C(O)=O)
    n3; Cc1cc(cc(n1)C(=O)NCc2ccc(F)cc2)c3ncn
    (C[C@@H]4CC[C@H](CC4)C(O)=O)n3; Cc1cc(cc
    (n1)C(=O)NCc2ccc(cc2)F)c3ncn(n3)CC4CCC(C
    C4)C(=O)O    		 trans-4-[(3-{2-[(4-fluorobenzyl)carbamoyl]-6-methylpyridin-4-yl}-1H-1,2,4-triazol-1-yl)methyl]cyclohexanecarboxylic acid;
    (1r,4r)-4-((3-(2((4-fluorobenzyl)carbamoyl)-6-methylpyridin-4-yl)-1h-1,2,4-triazol-1-yl)methyl]cyclohexanecarboxylic acid
    4121
    3EL    		 1 C31 H30 N6 O3 S InChI=1S/C31H30N6O3S/c32-
    21-12-14-22(15-13-21)35-3
    1-34-20-18-27(36-31)26-11
    -6-19-33-30(26)40-29-17-1
    6-28(24-9-4-5-10-25(24)29
    )37-41(38,39)23-7-2-1-3-8
    -23/h1-11,16-22,37H,12-15
    ,32H2,(H,34,35,36)/t21-,2
    2-;
    DXCOZKXVDMXKGR-HZCBDIJESA-N    		 c1ccc(cc1)S(=O)(=O)Nc2ccc(c3c2cccc3)Oc4c
    (cccn4)c5ccnc(n5)NC6CCC(CC6)N; N[CH]1CC[
    CH](CC1)Nc2nccc(n2)c3cccnc3Oc4ccc(N[S](=
    O)(=O)c5ccccc5)c6ccccc46; O=S(=O)(c1cccc
    c1)Nc6c2c(cccc2)c(Oc5ncccc5c3nc(ncc3)NC4
    CCC(N)CC4)cc6; N[C@@H]1CC[C@H](CC1)Nc2nc
    cc(n2)c3cccnc3Oc4ccc(N[S](=O)(=O)c5ccccc
    5)c6ccccc46    		 N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]naphthalen-1-yl}benzenesulfonamide
    4122
    3EM
    ZINC000230506185    		 2 C43 H51 N5 O8 S InChI=1S/C43H51N5O8S/c1-5
    -48(6-2)33-17-18-35-31(21
    -39(50)56-38(35)23-33)25-
    54-43(53)47-40(28(3)4)41(
    51)45-32(19-29-13-9-7-10-
    14-29)22-37(49)36(20-30-1
    5-11-8-12-16-30)46-42(52)
    55-26-34-24-44-27-57-34/h
    7-18,21,23-24,27-28,32,36
    -37,40,49H,5-6,19-20,22,2
    5-26H2,1-4H3,(H,45,51)(H,
    46,52)(H,47,53)/t32-,36-,
    37-,40-/m0/s1;
    HWKZGVMRBIGKNW-FUVWEXRVSA-N    		 O=C(OCc1scnc1)NC(Cc2ccccc2)C(O)CC(NC(=O)
    C(NC(=O)OCC=3c4ccc(N(CC)CC)cc4OC(=O)C=3)
    C(C)C)Cc5ccccc5; CCN(CC)c1ccc2c(c1)OC(=O
    )C=C2COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C
    c3ccccc3)C[C@@H]([C@H](Cc4ccccc4)NC(=O)O
    Cc5cncs5)O; CCN(CC)c1ccc2C(=CC(=O)Oc2c1)
    COC(=O)N[CH](C(C)C)C(=O)N[CH](C[CH](O)[C
    H](Cc3ccccc3)NC(=O)OCc4scnc4)Cc5ccccc5;
    CCN(CC)c1ccc2c(c1)OC(=O)C=C2COC(=O)NC(C(
    C)C)C(=O)NC(Cc3ccccc3)CC(C(Cc4ccccc4)NC(
    =O)OCc5cncs5)O; CCN(CC)c1ccc2C(=CC(=O)Oc
    2c1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C[C
    @H](O)[C@H](Cc3ccccc3)NC(=O)OCc4scnc4)Cc
    5ccccc5    		 N~2~-({[7-(diethylamino)-2-oxo-2H-chromen-4-yl]methoxy}carbonyl)-N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide
    4123
    3EN    		 2 C28 H36 N4 O4 S InChI=1S/C28H36N4O4S/c1-1
    9(2)26(29)27(34)31-22(13-
    20-9-5-3-6-10-20)15-25(33
    )24(14-21-11-7-4-8-12-21)
    32-28(35)36-17-23-16-30-1
    8-37-23/h3-12,16,18-19,22
    ,24-26,33H,13-15,17,29H2,
    1-2H3,(H,31,34)(H,32,35)/
    t22-,24-,25-,26-/m0/s1;
    JJZMZBZVLFGIEU-GKXKVECMSA-N    		 CC(C)[CH](N)C(=O)N[CH](C[CH](O)[CH](Cc1c
    cccc1)NC(=O)OCc2scnc2)Cc3ccccc3; O=C(OCc
    1scnc1)NC(Cc2ccccc2)C(O)CC(NC(=O)C(N)C(C
    )C)Cc3ccccc3; CC(C)C(C(=O)NC(Cc1ccccc1)C
    C(C(Cc2ccccc2)NC(=O)OCc3cncs3)O)N; CC(C)
    [C@H](N)C(=O)N[C@H](C[C@H](O)[C@H](Cc1cc
    ccc1)NC(=O)OCc2scnc2)Cc3ccccc3; CC(C)[C@
    @H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H]
    (Cc2ccccc2)NC(=O)OCc3cncs3)O)N    		 N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide
    4124
    3EO
    ZINC000150340793    		 24 C37 H46 N6 O7 S2 InChI=1S/C37H46N6O7S2/c1-
    22(2)29-21-51-32(39-29)28
    -18-31(26-12-11-25(49-5)1
    7-27(26)38-28)50-20-24-16
    -30-33(44)42(4)15-9-7-6-8
    -10-23-19-37(23,40-35(46)
    43(24)30)34(45)41-52(47,4
    8)36(3)13-14-36/h8,10-12,
    17-18,21-24,30H,6-7,9,13-
    16,19-20H2,1-5H3,(H,40,46
    )(H,41,45)/b10-8-/t23-,24
    +,30+,37-/m1/s1;
    DGCPGLRWAMIHKS-GYSPVFRISA-N    		 COc1ccc2c(OC[CH]3C[CH]4N3C(=O)N[C]5(C[CH
    ]5C=CCCCCN(C)C4=O)C(=O)N[S](=O)(=O)C6(C)
    CC6)cc(nc2c1)c7scc(n7)C(C)C; O=S(=O)(NC(
    =O)C12NC(=O)N3C(C(=O)N(C)CCCCC=CC2C1)CC3
    COc5cc(nc4cc(OC)ccc45)c6nc(cs6)C(C)C)C7(
    C)CC7; CC(C)c1csc(n1)c2cc(c3ccc(cc3n2)OC
    )OC[C@@H]4C[C@@H]5N4C(=O)N[C@@]6(C[C@H]6
    /C=C\CCCCN(C5=O)C)C(=O)NS(=O)(=O)C7(CC7)
    C; CC(C)c1csc(n1)c2cc(c3ccc(cc3n2)OC)OCC
    4CC5N4C(=O)NC6(CC6C=CCCCCN(C5=O)C)C(=O)N
    S(=O)(=O)C7(CC7)C; COc1ccc2c(OC[C@@H]3C[
    C@@H]4N3C(=O)N[C@@]5(C[C@H]5\C=C/CCCCN(C
    )C4=O)C(=O)N[S](=O)(=O)C6(C)CC6)cc(nc2c1
    )c7scc(n7)C(C)C
    4125
    3EP
    ZINC000001846538    		 3 C6 H15 P InChI=1S/C6H15P/c1-4-7(5-
    2)6-3/h4-6H2,1-3H3;
    RXJKFRMDXUJTEX-UHFFFAOYSA-N    		 CCP(CC)CC; P(CC)(CC)CC TRIETHYLPHOSPHANE
    4126
    3EQ
    ZINC000098208433    		 2 C30 H31 N O5 S2 InChI=1S/C30H31NO5S2/c1-4
    -5-19-31(27-12-8-11-24(21
    (27)2)22-13-15-23(37-3)16
    -14-22)38(34,35)29-18-17-
    28(36-20-30(32)33)25-9-6-
    7-10-26(25)29/h6-18H,4-5,
    19-20H2,1-3H3,(H,32,33);
    XUMLNRUSPQDSIN-UHFFFAOYSA-N    		 CCCCN(c1cccc(c1C)c2ccc(cc2)SC)S(=O)(=O)c
    3ccc(c4c3cccc4)OCC(=O)O; CCCCN(c1cccc(c1
    C)c2ccc(SC)cc2)[S](=O)(=O)c3ccc(OCC(O)=O
    )c4ccccc34; CCCC[N@@](c1cccc(c1C)c2ccc(c
    c2)SC)S(=O)(=O)c3ccc(c4c3cccc4)OCC(=O)O;
    O=C(O)COc2c1c(cccc1)c(cc2)S(=O)(=O)N(c4
    cccc(c3ccc(SC)cc3)c4C)CCCC    		 [(4-{butyl[2-methyl-4'-(methylsulfanyl)biphenyl-3-yl]sulfamoyl}naphthalen-1-yl)oxy]acetic acid
    4127
    3ER    		 0 C9 H10 Cl N O4 S InChI=1S/C9H10ClNO4S/c1-1
    6(14,15)11-8(9(12)13)6-3-
    2-4-7(10)5-6/h2-5,8,11H,1
    H3,(H,12,13)/t8-/m0/s1;
    JZLYQGOUHRQDNM-QMMMGPOBSA-N    		 CS(=O)(=O)N[C@@H](c1cccc(c1)Cl)C(=O)O; C
    [S](=O)(=O)N[CH](C(O)=O)c1cccc(Cl)c1; CS
    (=O)(=O)NC(c1cccc(c1)Cl)C(=O)O; Clc1cc(c
    cc1)C(NS(=O)(=O)C)C(=O)O; C[S](=O)(=O)N[
    C@H](C(O)=O)c1cccc(Cl)c1    		 (2S)-(3-chlorophenyl)[(methylsulfonyl)amino]ethanoic acid
    4128
    3ES
    CHEMBL570953    		 5 C38 H38 N3 O9 P InChI=1S/C38H38N3O9P/c42-
    31-18-16-27(17-19-31)20-3
    4(37(44)45)39-36(43)30(22
    -32-23-33(41-50-32)29-14-
    8-3-9-15-29)25-51(47,48)3
    5(21-26-10-4-1-5-11-26)40
    -38(46)49-24-28-12-6-2-7-
    13-28/h1-19,23,30,34-35,4
    2H,20-22,24-25H2,(H,39,43
    )(H,40,46)(H,44,45)(H,47,
    48)/t30-,34-,35+/m0/s1;
    ZPFSKFCSVXPMBD-PFESQZPFSA-N    		 OC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](Cc2on
    c(c2)c3ccccc3)C[P](O)(=O)[CH](Cc4ccccc4)
    NC(=O)OCc5ccccc5; OC(=O)[C@H](Cc1ccc(O)c
    c1)NC(=O)[C@@H](Cc2onc(c2)c3ccccc3)C[P](
    O)(=O)[C@H](Cc4ccccc4)NC(=O)OCc5ccccc5;
    c1ccc(cc1)CC(NC(=O)OCc2ccccc2)P(=O)(CC(C
    c3cc(no3)c4ccccc4)C(=O)NC(Cc5ccc(cc5)O)C
    (=O)O)O; c1ccc(cc1)C[C@H](NC(=O)OCc2cccc
    c2)[P@](=O)(C[C@H](Cc3cc(no3)c4ccccc4)C(
    =O)N[C@@H](Cc5ccc(cc5)O)C(=O)O)O    		 [(2S)-2-({3-[HYDROXYL(2-PHENYL-(1R)-1-{[(BENZYLOXY)[(2S)-2-({3-[HYDROXYL(2-PHENYL-(1R)-1-CARBONYL]-AMINO}ETHYL)PHOSPHINYL]-2-[(3-PHENYLISOXAZOL-5-YL)METHYL]-1-OXO-PROPYL}AMINO)-3-(4-HYDROXY-PHENYL)
    4129
    3ET
    ZINC000058638627    		 1 C16 H21 N3 O10 InChI=1S/C16H21N3O10/c17-
    8(4-20)15(26)28-5-9(18)16
    (27)29-6-10(14(24)25)19-1
    3(23)7-2-1-3-11(21)12(7)2
    2/h1-3,8-10,20-22H,4-6,17
    -18H2,(H,19,23)(H,24,25)/
    t8-,9-,10+/m1/s1;
    ZXSIADNPWRCRTI-BBBLOLIVSA-N    		 N[CH](CO)C(=O)OC[CH](N)C(=O)OC[CH](NC(=O
    )c1cccc(O)c1O)C(O)=O; c1cc(c(c(c1)O)O)C(
    =O)NC(COC(=O)C(COC(=O)C(CO)N)N)C(=O)O; O
    =C(OCC(N)C(=O)OCC(C(=O)O)NC(=O)c1cccc(O)
    c1O)C(N)CO; N[C@H](CO)C(=O)OC[C@@H](N)C(
    =O)OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O; c1
    cc(c(c(c1)O)O)C(=O)N[C@@H](COC(=O)[C@@H]
    (COC(=O)[C@@H](CO)N)N)C(=O)O    		 O-[(2R)-2-amino-3-(D-seryloxy)propanoyl]-N-[(2,3-dihydroxyphenyl)carbonyl]-L-serine
    4130
    3EU
    ZINC000033986325    		 1 C8 H6 Cl2 O2 InChI=1S/C8H6Cl2O2/c9-6-1
    -5(3-8(11)12)2-7(10)4-6/h
    1-2,4H,3H2,(H,11,12);
    RERINLRFXYGZEE-UHFFFAOYSA-N    		 Clc1cc(cc(Cl)c1)CC(=O)O; c1c(cc(cc1Cl)Cl
    )CC(=O)O; OC(=O)Cc1cc(Cl)cc(Cl)c1    		 (3,5-dichlorophenyl)acetic acid
    4131
    3EV
    ZINC000029552079    		 1 C27 H44 O3 InChI=1S/C27H44O3/c1-18(8
    -6-14-26(3,4)30)23-12-13-
    24-20(9-7-15-27(23,24)5)1
    0-11-21-16-22(28)17-25(29
    )19(21)2/h10-11,18,22-25,
    28-30H,2,6-9,12-17H2,1,3-
    5H3/b20-10+,21-11-/t18-,2
    2+,23-,24+,25+,27-/m1/s1;
    GMRQFYUYWCNGIN-GNVXBELXSA-N    		 CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC
    (C3=C)O)O)C; C[CH](CCCC(C)(C)O)[CH]1CC[C
    H]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=
    C; C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/C
    CC[C@]12C)=C/C=C3/C[C@H](O)C[C@H](O)C3=C
    ; OC3C(=C)\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(
    O)(C)C)CCC12)CC(O)C3; C[C@H](CCCC(C)(C)O
    )[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C
    [C@@H](C[C@@H](C3=C)O)O)C    		 (1S,3S,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,25-triol;
    1alpha,25-dihydroxy-3-epi-vitamin D3
    4132
    3EW
    CHEMBL1614701
    DB11689
    ZINC000031773258    		 4 C17 H15 Br Cl F N4 O3 InChI=1S/C17H15BrClFN4O3/
    c1-24-8-21-16-13(24)7-10(
    17(26)23-27-5-4-25)15(14(
    16)20)22-12-3-2-9(18)6-11
    (12)19/h2-3,6-8,22,25H,4-
    5H2,1H3,(H,23,26);
    CYOHGALHFOKKQC-UHFFFAOYSA-N    		 Brc1ccc(c(Cl)c1)Nc2c(F)c3ncn(c3cc2C(=O)N
    OCCO)C; Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3Cl)B
    r)C(=O)NOCCO; Cn1cnc2c(F)c(Nc3ccc(Br)cc3
    Cl)c(cc12)C(=O)NOCCO    		 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide
    4133
    3EX
    ZINC000098208434    		 1 C19 H18 F N3 O4 InChI=1S/C19H18FN3O4/c20-
    14-9-12(11-1-2-11)3-4-15(
    14)22-17-13-10-21-6-5-16(
    13)27-18(17)19(25)23-26-8
    -7-24/h3-6,9-11,22,24H,1-
    2,7-8H2,(H,23,25);
    QSUMKWLIKRKVBF-UHFFFAOYSA-N    		 Fc1cc(ccc1Nc2c3c(oc2C(=O)NOCCO)ccnc3)C4C
    C4; OCCONC(=O)c1oc2ccncc2c1Nc3ccc(cc3F)C
    4CC4; c1cc(c(cc1C2CC2)F)Nc3c4cnccc4oc3C(
    =O)NOCCO    		 3-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2-carboxamide
    4134
    3EY
    ZINC000098208435    		 1 C19 H19 F N4 O3 InChI=1S/C19H19FN4O3/c20-
    15-9-13(12-1-2-12)3-4-16(
    15)22-18-14(19(26)23-27-8
    -7-25)5-6-24-11-21-10-17(
    18)24/h3-6,9-12,22,25H,1-
    2,7-8H2,(H,23,26);
    SXXAGUWDTVENNX-UHFFFAOYSA-N    		 c1cc(c(cc1C2CC2)F)Nc3c(ccn4c3cnc4)C(=O)N
    OCCO; OCCONC(=O)c1ccn2cncc2c1Nc3ccc(cc3F
    )C4CC4; Fc1cc(ccc1Nc2c(ccn3c2cnc3)C(=O)N
    OCCO)C4CC4    		 8-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-7-carboxamide
    4135
    3EZ
    CHEMBL3410453
    ZINC000148723268    		 0 C34 H32 N6 O2 InChI=1S/C34H32N6O2/c41-3
    3(39-29-7-1-5-27(21-29)31
    -35-17-3-18-36-31)25-13-9
    -23(10-14-25)24-11-15-26(
    16-12-24)34(42)40-30-8-2-
    6-28(22-30)32-37-19-4-20-
    38-32/h1-2,5-16,21-22H,3-
    4,17-20H2,(H,35,36)(H,37,
    38)(H,39,41)(H,40,42);
    FIDDBSXGDWEBNT-UHFFFAOYSA-N    		 O=C(Nc2cc(C1=NCCCN1)ccc2)c3ccc(cc3)c4ccc
    (cc4)C(=O)Nc6cc(C5=NCCCN5)ccc6; c1cc(cc(
    c1)NC(=O)c2ccc(cc2)c3ccc(cc3)C(=O)Nc4ccc
    c(c4)C5=NCCCN5)C6=NCCCN6; O=C(Nc1cccc(c1
    )C2=NCCCN2)c3ccc(cc3)c4ccc(cc4)C(=O)Nc5c
    ccc(c5)C6=NCCCN6    		 N,N'-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]biphenyl-4,4'-dicarboxamide
    4136
    3F0
    ZINC000002574870    		 2 C7 H6 F N O2 InChI=1S/C7H6FNO2/c8-5-3-
    1-2-4(6(5)9)7(10)11/h1-3H
    ,9H2,(H,10,11);
    KUHAYJJXXGBYBW-UHFFFAOYSA-N    		 Fc1cccc(C(=O)O)c1N; c1cc(c(c(c1)F)N)C(=O
    )O; Nc1c(F)cccc1C(O)=O    		 2-azanyl-3-fluoranyl-benzoic acid;
    3-fluoroanthranilate
    4137
    3F1
    ZINC000004321874    		 1 C21 H21 N O3 S2 InChI=1S/C21H21NO3S2/c1-1
    7-8-14-21(15-9-17)27(23,2
    4)22-26(2)20-12-10-19(11-
    13-20)25-16-18-6-4-3-5-7-
    18/h3-15H,16H2,1-2H3/t26-
    /m1/s1;
    IMUPOWQOXOCVBN-AREMUKBSSA-N    		 Cc1ccc(cc1)S(=O)(=O)N=[S@](C)c2ccc(cc2)O
    Cc3ccccc3; Cc1ccc(cc1)[S](=O)(=O)N=[S](C
    )c2ccc(OCc3ccccc3)cc2; Cc1ccc(cc1)[S](=O
    )(=O)N=[S@](C)c2ccc(OCc3ccccc3)cc2; Cc1c
    cc(cc1)S(=O)(=O)N=S(C)c2ccc(cc2)OCc3cccc
    c3    		 N-{[4-(benzyloxy)phenyl](methyl)-lambda~4~-sulfanylidene}-4-methylbenzenesulfonamide;
    N-{[4-(benzyloxy)phenyl](methyl)-lambda}-4-methylbenzenesulfonamide
    4138
    3F2
    CHEMBL3410452
    ZINC000001681988    		 1 C32 H28 N6 O2 InChI=1S/C32H28N6O2/c39-3
    1(37-27-5-1-3-25(19-27)29
    -33-15-16-34-29)23-11-7-2
    1(8-12-23)22-9-13-24(14-1
    0-22)32(40)38-28-6-2-4-26
    (20-28)30-35-17-18-36-30/
    h1-14,19-20H,15-18H2,(H,3
    3,34)(H,35,36)(H,37,39)(H
    ,38,40);
    HOYOJUMMRGKESB-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)c2ccc(cc2)c3ccc(cc3)C(=
    O)Nc4cccc(c4)C5=NCCN5)C6=NCCN6; O=C(Nc1c
    ccc(c1)C2=NCCN2)c3ccc(cc3)c4ccc(cc4)C(=O
    )Nc5cccc(c5)C6=NCCN6; O=C(Nc2cc(C1=NCCN1
    )ccc2)c3ccc(cc3)c4ccc(cc4)C(=O)Nc5cccc(c
    5)C6=NCCN6    		 N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]biphenyl-4,4'-dicarboxamide;
    BPH-1358
    4139
    3F3    		 3 C23 H23 N3 O3 S InChI=1S/C23H23N3O3S/c1-2
    7-17-6-4-5-15(13-17)14-20
    -25-26-23(29-20)22-21(28-
    16-9-11-24-12-10-16)18-7-
    2-3-8-1918)30-22/h2-8,13,
    16,24H,9-12,14H2,1H3;
    RWKJYYGODHUKPP-UHFFFAOYSA-N    		 COc1cccc(c1)Cc2nnc(o2)c3c(c4ccccc4s3)OC5
    CCNCC5; O(c1cccc(c1)Cc2nnc(o2)c5sc3ccccc
    3c5OC4CCNCC4)C; COc1cccc(Cc2oc(nn2)c3sc4
    ccccc4c3OC5CCNCC5)c1    		 4-[(2-{5-[(3-METHOXYPHENYL)METHYL]-1,3,4-OXADIAZOL-2-YL}-1-BENZOTHIOPHEN-3-YL)OXY]PIPERIDINE
    4140
    3F4
    CHEMBL3289108
    ZINC000005177943    		 2 C14 H10 N2 O2 InChI=1S/C14H10N2O2/c17-1
    0-7-5-9(6-8-10)13-15-12-4
    -2-1-3-11(12)14(18)16-13/
    h1-8,17H,(H,15,16,18);
    HMZVOPJPTNTGGO-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)O; Oc1c
    cc(cc1)C2=Nc3ccccc3C(=O)N2; O=C2c3ccccc3
    N=C(c1ccc(O)cc1)N2    		 2-(4-hydroxyphenyl)-3H-quinazolin-4-one
    4141
    3F5
    CHEMBL1614761
    ZINC000064436993    		 1 C13 H19 N7 O5 InChI=1S/C13H19N7O5/c1-16
    -13-19-7-10(15)17-4-18-11
    (7)20(13)12-9(23)8(22)5(2
    5-12)2-24-3-6(14)21/h4-5,
    8-9,12,22-23H,2-3H2,1H3,(
    H2,14,21)(H,16,19)(H2,15,
    17,18)/t5-,8-,9-,12-/m1/s
    1;
    YTEPWBADDXGTBX-JJNLEZRASA-N    		 O=C(N)COCC3OC(n2c(nc1c(ncnc12)N)NC)C(O)C
    3O; CNc1nc2c(N)ncnc2n1[CH]3O[CH](COCC(N)
    =O)[CH](O)[CH]3O; CNc1nc2c(N)ncnc2n1[C@@
    H]3O[C@H](COCC(N)=O)[C@@H](O)[C@H]3O; CN
    c1nc2c(ncnc2n1C3C(C(C(O3)COCC(=O)N)O)O)N
    ; CNc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C
    @H](O3)COCC(=O)N)O)O)N    		 5'-O-(2-amino-2-oxoethyl)-8-(methylamino)adenosine
    4142
    3F6
    CHEMBL1096938
    ZINC000043201079    		 0 C30 H28 N6 InChI=1S/C30H28N6/c1-11-3
    1-29(32-12-1)23-9-7-21-15
    -25(35-27(21)17-23)19-3-5
    -20(6-4-19)26-16-22-8-10-
    24(18-28(22)36-26)30-33-1
    3-2-14-34-30/h3-10,15-18,
    35-36H,1-2,11-14H2,(H,31,
    32)(H,33,34);
    CYZKZDNPVSMEPI-UHFFFAOYSA-N    		 c1cc(ccc1c2cc3ccc(cc3[nH]2)C4=NCCCN4)c5c
    c6ccc(cc6[nH]5)C7=NCCCN7; N7=C(c1cc6c(cc
    1)cc(c5ccc(c4cc3ccc(C2=NCCCN2)cc3n4)cc5)
    n6)NCCC7; C1CNC(=NC1)c2ccc3cc([nH]c3c2)c
    4ccc(cc4)c5[nH]c6cc(ccc6c5)C7=NCCCN7    		 2,2'-benzene-1,4-diylbis[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole]
    4143
    3F7
    CHEMBL576594
    ZINC000000156949    		 2 C14 H8 N2 O4 InChI=1S/C14H8N2O4/c17-11
    -5-6-12(18)15(11)9-1-2-10
    (4-3-9)16-13(19)7-8-14(16
    )20/h1-8H;
    AQGZJQNZNONGKY-UHFFFAOYSA-N    		 O=C3C=CC(=O)N3c1ccc(cc1)N2C(=O)C=CC2=O;
    O=C1C=CC(=O)N1c2ccc(cc2)N3C(=O)C=CC3=O;
    c1cc(ccc1N2C(=O)C=CC2=O)N3C(=O)C=CC3=O    		 1,1'-benzene-1,4-diylbis(1H-pyrrole-2,5-dione)
    4144
    3F8
    CHEMBL575383
    ZINC000002572930    		 0 C14 H16 N2 O6 InChI=1S/C14H16N2O6/c17-1
    1-1-2-12(18)15(11)5-7-21-
    9-10-22-8-6-16-13(19)3-4-
    14(16)20/h1-4H,5-10H2;
    FERLGYOHRKHQJP-UHFFFAOYSA-N    		 C1=CC(=O)N(C1=O)CCOCCOCCN2C(=O)C=CC2=O;
    O=C1C=CC(=O)N1CCOCCOCCN2C(=O)C=CC2=O    		 1,1'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis(1H-pyrrole-2,5-dione)
    4145
    3F9
    CHEMBL3338394
    ZINC000012613047    		 2 C29 H34 N2 O2 InChI=1S/C29H34N2O2/c1-33
    -16-15-31(29(32)27-13-12-
    23-8-2-3-9-24(23)17-27)21
    -22-7-6-14-30(20-22)28-18
    -25-10-4-5-11-26(25)19-28
    /h2-5,8-13,17,22,28H,6-7,
    14-16,18-21H2,1H3/t22-/m1
    /s1;
    NRBCHFHGWACYAH-JOCHJYFZSA-N    		 O=C(c2cc1ccccc1cc2)N(CCOC)CC5CCCN(C4Cc3c
    cccc3C4)C5; COCCN(C[CH]1CCCN(C1)C2Cc3ccc
    cc3C2)C(=O)c4ccc5ccccc5c4; COCCN(CC1CCCN
    (C1)C2Cc3ccccc3C2)C(=O)c4ccc5ccccc5c4; C
    OCCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)
    c4ccc5ccccc5c4    		 N-{[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)naphthalene-2-carboxamide
    4146
    3FA
    CHEMBL1230120
    ZINC000000164683    		 5 C6 H5 F O2 InChI=1S/C6H5FO2/c7-4-2-1
    -3-5(8)6(4)9/h1-3,8-9H;
    DXOSJQLIRGXWCF-UHFFFAOYSA-N    		 Fc1cccc(O)c1O; Oc1cccc(F)c1O; c1cc(c(c(c
    1)F)O)O    		 3-FLUOROBENZENE-1,2-DIOL;
    3-FLUOROCATECHOL
    4147
    3FB
    ZINC000002386836    		 1 C10 H13 N O2 InChI=1S/C10H13NO2/c11-9(
    7-10(12)13)6-8-4-2-1-3-5-
    8/h1-5,9H,6-7,11H2,(H,12,
    13)/t9-/m0/s1;
    OFVBLKINTLPEGH-VIFPVBQESA-N    		 N[CH](CC(O)=O)Cc1ccccc1; N[C@H](CC(O)=O)
    Cc1ccccc1; c1ccc(cc1)CC(CC(=O)O)N; c1ccc
    (cc1)C[C@@H](CC(=O)O)N; O=C(O)CC(N)Cc1cc
    ccc1    		 (3S)-3-AMINO-4-PHENYLBUTANOIC ACID
    4148
    3FC
    CHEMBL365822
    ZINC000028460307    		 1 C26 H32 F3 N5 O7 InChI=1S/C26H32F3N5O7/c1-
    5-6-7-17(20(35)21(36)33-3
    4-12-13-39-24(34)38)30-23
    (37)40-18(25(2,3)4)14-19-
    31-32-22(41-19)15-8-10-16
    (11-9-15)26(27,28)29/h8-1
    1,17-18H,5-7,12-14H2,1-4H
    3,(H,30,37)(H,33,36)/t17-
    ,18+/m0/s1;
    IXXKXSFSQVTOKQ-ZWKOTPCHSA-N    		 CCCCC(C(=O)C(=O)NN1CCOC1=O)NC(=O)OC(Cc2n
    nc(o2)c3ccc(cc3)C(F)(F)F)C(C)(C)C; CCCC[
    CH](NC(=O)O[CH](Cc1oc(nn1)c2ccc(cc2)C(F)
    (F)F)C(C)(C)C)C(=O)C(=O)NN3CCOC3=O; CCCC
    [C@@H](C(=O)C(=O)NN1CCOC1=O)NC(=O)O[C@H]
    (Cc2nnc(o2)c3ccc(cc3)C(F)(F)F)C(C)(C)C;
    CCCC[C@H](NC(=O)O[C@H](Cc1oc(nn1)c2ccc(c
    c2)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NN3CCOC3=
    O; O=C3OCCN3NC(=O)C(=O)C(NC(=O)OC(Cc1nnc
    (o1)c2ccc(cc2)C(F)(F)F)C(C)(C)C)CCCC    		 (1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3,4-OXADIAZOL-2-YL}METHYL)PROPYL (1S)-1-{OXO[(2-OXO-1,3-OXAZOLIDIN-3-YL)AMINO]ACETYL}PENTYLCARBAMATE
    4149
    3FD
    CHEMBL470334
    ZINC000043208321    		 14 C25 H23 Cl2 N7 O4 InChI=1S/C25H23Cl2N7O4/c2
    6-16-6-5-15(7-17(16)27)9-
    30-25-33-19-22(29)31-12-3
    2-23(19)34(25)24-21(36)20
    (35)18(38-24)11-37-10-14-
    3-1-13(8-28)2-4-14/h1-7,1
    2,18,20-21,24,35-36H,9-11
    H2,(H,30,33)(H2,29,31,32)
    /t18-,20-,21-,24-/m1/s1;
    ZXGGCBQORXDVTE-UMCMBGNQSA-N    		 c1cc(ccc1COC[C@@H]2[C@H]([C@H]([C@@H](O2
    )n3c4c(c(ncn4)N)nc3NCc5ccc(c(c5)Cl)Cl)O)
    O)C#N; Nc1ncnc2n([CH]3O[CH](COCc4ccc(cc4
    )C#N)[CH](O)[CH]3O)c(NCc5ccc(Cl)c(Cl)c5)
    nc12; c1cc(ccc1COCC2C(C(C(O2)n3c4c(c(ncn
    4)N)nc3NCc5ccc(c(c5)Cl)Cl)O)O)C#N; Nc1nc
    nc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@
    H](O)[C@H]3O)c(NCc5ccc(Cl)c(Cl)c5)nc12;
    Clc1ccc(cc1Cl)CNc3nc2c(ncnc2n3C4OC(C(O)C
    4O)COCc5ccc(C#N)cc5)N    		 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile
    4150
    3FE
    CHEMBL3393348
    ZINC000210747484    		 2 C17 H15 N5 O InChI=1S/C17H15N5O/c18-9-
    12-2-1-3-13(8-12)14-10-19
    -16-15(14)17(21-11-20-16)
    22-4-6-23-7-5-22/h1-3,8,1
    0-11H,4-7H2,(H,19,20,21);
    BHTWDJBVZQBRKP-UHFFFAOYSA-N    		 N#Cc1cccc(c1)c3c2c(ncnc2nc3)N4CCOCC4; N#
    Cc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23; c
    1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCOCC4)C#N    		 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
    4151
    3FF
    CHEMBL2152944
    ZINC000082165247    		 2 C24 H21 F2 N O4 InChI=1S/C24H21F2NO4/c25-
    16-4-8-23(22(26)10-16)27-
    17-5-7-20-15(9-17)2-1-14-
    3-6-19(11-21(14)24(20)30)
    31-13-18(29)12-28/h3-11,1
    8,27-29H,1-2,12-13H2/t18-
    /m1/s1;
    HXMGCTFLLWPVFM-GOSISDBHSA-N    		 OC[C@@H](O)COc1ccc2CCc3cc(Nc4ccc(F)cc4F)
    ccc3C(=O)c2c1; c1cc2c(cc1Nc3ccc(cc3F)F)C
    Cc4ccc(cc4C2=O)OC[C@@H](CO)O; Fc1ccc(c(F
    )c1)Nc4cc3c(C(=O)c2c(ccc(OCC(O)CO)c2)CC3
    )cc4; OC[CH](O)COc1ccc2CCc3cc(Nc4ccc(F)c
    c4F)ccc3C(=O)c2c1; c1cc2c(cc1Nc3ccc(cc3F
    )F)CCc4ccc(cc4C2=O)OCC(CO)O    		 2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypropyl]oxy}-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one
    4152
    3FG
    CHEMBL39221
    DB04228
    ZINC000000968043    		 0 C8 H9 N O4 InChI=1S/C8H9NO4/c9-7(8(1
    2)13)4-1-5(10)3-6(11)2-4/
    h1-3,7,10-11H,9H2,(H,12,1
    3)/t7-/m0/s1;
    HOOWCUZPEFNHDT-ZETCQYMHSA-N    		 c1c(cc(cc1O)O)[C@@H](C(=O)O)N; N[CH](C(O
    )=O)c1cc(O)cc(O)c1; O=C(O)C(c1cc(O)cc(O)
    c1)N; c1c(cc(cc1O)O)C(C(=O)O)N; N[C@H](C
    (O)=O)c1cc(O)cc(O)c1    		 (2S)-amino(3,5-dihydroxyphenyl)ethanoic acid
    4153
    3FH
    CHEMBL3326434
    ZINC000231424742    		 1 C6 H4 F3 N O S InChI=1S/C6H4F3NOS/c7-6(8
    ,9)4-2-1-3-10(11)5(4)12/h
    1-3,11H;
    IILCCFILLZAKJZ-UHFFFAOYSA-N    		 C1=CN(C(=S)C(=C1)C(F)(F)F)O; ON1C=CC=C(C
    1=S)C(F)(F)F; S=C1C(=CC=CN1O)C(F)(F)F    		 1-hydroxy-3-(trifluoromethyl)pyridine-2(1H)-thione
    4154
    3FI
    CHEMBL1213370
    ZINC000058592582    		 1 C16 H18 N4 O5 InChI=1S/C16H18N4O5/c21-1
    4-8-13(19-16(24)20-14)10-
    17-5-2-6-25-18-9-11-3-1-4
    -12(7-11)15(22)23/h1,3-4,
    7-9,17H,2,5-6,10H2,(H,22,
    23)(H2,19,20,21,24)/b18-9
    +;
    DNNMFLCWPRQYIC-GIJQJNRQSA-N    		 c1cc(cc(c1)C(=O)O)\C=N\OCCCNCC2=CC(=O)NC
    (=O)N2; c1cc(cc(c1)C(=O)O)C=NOCCCNCC2=CC
    (=O)NC(=O)N2; OC(=O)c1cccc(C=NOCCCNCC2=C
    C(=O)NC(=O)N2)c1; OC(=O)c1cccc(\C=N\OCCC
    NCC2=CC(=O)NC(=O)N2)c1; O=C1NC(=CC(=O)N1
    )CNCCCO\N=C\c2cccc(C(=O)O)c2    		 3-{(E)-[(3-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}propoxy)imino]methyl}benzoic acid
    4155
    3FK
    ZINC000037425148    		 0 C10 H11 Cl2 N O2 InChI=1S/C10H11Cl2NO2/c1-
    13(2)9(10(14)15)6-3-7(11)
    5-8(12)4-6/h3-5,9H,1-2H3,
    (H,14,15)/t9-/m1/s1;
    FBZPIHFBJZHLPX-SECBINFHSA-N    		 CN(C)[C@H](c1cc(cc(c1)Cl)Cl)C(=O)O; CN(C
    )[CH](C(O)=O)c1cc(Cl)cc(Cl)c1; CN(C)[C@@
    H](C(O)=O)c1cc(Cl)cc(Cl)c1; CN(C)C(c1cc(
    cc(c1)Cl)Cl)C(=O)O; Clc1cc(cc(Cl)c1)C(C(
    =O)O)N(C)C    		 (2R)-(3,5-dichlorophenyl)(dimethylamino)ethanoic acid
    4156
    3FL
    CHEMBL1213373
    ZINC000058583506    		 3 C17 H22 N4 O4 InChI=1S/C17H22N4O4/c22-1
    5-9-14(20-17(25)21-15)11-
    19-7-2-1-6-18-10-12-4-3-5
    -13(8-12)16(23)24/h3-5,8-
    9,18-19H,1-2,6-7,10-11H2,
    (H,23,24)(H2,20,21,22,25);
    PLKKHOGCWCJFJX-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)O)CNCCCCNCC2=CC(=O)NC(=O
    )N2; O=C1NC(=CC(=O)N1)CNCCCCNCc2cc(C(=O)
    O)ccc2; OC(=O)c1cccc(CNCCCCNCC2=CC(=O)NC
    (=O)N2)c1    		 3-{[(4-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}butyl)amino]methyl}benzoic acid
    4157
    3FM
    ZINC000005829986    		 0 C7 H13 N O7 InChI=1S/C7H13NO7/c8-7(13
    )15-5-3(10)2(1-9)14-6(12)
    4(5)11/h2-6,9-12H,1H2,(H2
    ,8,13)/t2-,3-,4+,5+,6+/m1
    /s1;
    VHSXUACPEQOKHS-PQMKYFCFSA-N    		 NC(=O)O[C@@H]1[C@H](O)[C@@H](O)O[C@H](CO
    )[C@H]1O; NC(=O)O[CH]1[CH](O)[CH](O)O[CH
    ](CO)[CH]1O; O=C(OC1C(O)C(OC(O)C1O)CO)N;
    C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O
    )O)OC(=O)N)O)O; C(C1C(C(C(C(O1)O)O)OC(=O
    )N)O)O    		 3-O-carbamoyl-alpha-D-mannopyranose;
    3-O-FORMAMIDO-ALPHA-D-MANNOPYRANOSIDE;
    3-O-carbamoyl-alpha-D-mannose;
    3-O-carbamoyl-D-mannose;
    3-O-carbamoyl-mannose
    4158
    3FN
    CHEMBL1230122
    DB06518
    ZINC000058633224    		 1 C19 H18 F2 N4 O3 InChI=1S/C19H18F2N4O3/c1-
    25-17-11(10-22-19(24-17)2
    3-13-4-6-27-7-5-13)8-16(1
    8(25)26)28-15-3-2-12(20)9
    -14(15)21/h2-3,8-10,13H,4
    -7H2,1H3,(H,22,23,24);
    KKKRKRMVJRHDMG-UHFFFAOYSA-N    		 CN1C(=O)C(=Cc2cnc(NC3CCOCC3)nc12)Oc4ccc(
    F)cc4F; CN1c2c(cnc(n2)NC3CCOCC3)C=C(C1=O
    )Oc4ccc(cc4F)F; Fc4ccc(OC=2C(=O)N(c1nc(n
    cc1C=2)NC3CCOCC3)C)c(F)c4    		 6-(2,4-difluorophenoxy)-8-methyl-2-(tetrahydro-2H-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
    4159
    3FO    		 1 C22 H26 Cl N5 O5 S InChI=1S/C22H26ClN5O5S/c1
    -34(32,33)28-20(16-8-5-9-
    17(23)13-16)22(31)27-18(1
    2-15-6-3-2-4-7-15)21(30)2
    6-14-19(29)25-11-10-24/h2
    -10,13,18,20,24,28H,11-12
    ,14H2,1H3,(H,25,29)(H,26,
    30)(H,27,31)/b24-10-/t18-
    ,20-/m0/s1;
    RAJSHKUFRQXBIW-SUWYLCKESA-N    		 [H]/N=C\CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC
    (=O)[C@H](c2cccc(c2)Cl)NS(=O)(=O)C; Clc1
    cc(ccc1)C(NS(=O)(=O)C)C(=O)NC(C(=O)NCC(=
    O)NCC=[N@H])Cc2ccccc2; C[S](=O)(=O)N[CH]
    (C(=O)N[CH](Cc1ccccc1)C(=O)NCC(=O)NCC=N)
    c2cccc(Cl)c2; CS(=O)(=O)NC(c1cccc(c1)Cl)
    C(=O)NC(Cc2ccccc2)C(=O)NCC(=O)NCC=N; C[S
    ](=O)(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C
    (=O)NCC(=O)NCC=N)c2cccc(Cl)c2    		 N-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]acetyl}-L-phenylalanyl-N-[(2Z)-2-iminoethyl]glycinamide
    4160
    3FP
    DB07054
    ZINC000013537904    		 1 C22 H23 F4 N5 O2 InChI=1S/C22H23F4N5O2/c1-
    31(2)11-16(32)12-33-17-6-
    4-15(5-7-17)29-20-10-21(2
    8-13-27-20)30-19-9-14(22(
    24,25)26)3-8-18(19)23/h3-
    10,13,16,32H,11-12H2,1-2H
    3,(H2,27,28,29,30)/t16-/m
    1/s1;
    OSCWQKTUILTARV-MRXNPFEDSA-N    		 CN(C)CC(COc1ccc(cc1)Nc2cc(ncn2)Nc3cc(ccc
    3F)C(F)(F)F)O; CN(C)C[C@@H](O)COc1ccc(Nc
    2cc(Nc3cc(ccc3F)C(F)(F)F)ncn2)cc1; CN(C)
    C[C@H](COc1ccc(cc1)Nc2cc(ncn2)Nc3cc(ccc3
    F)C(F)(F)F)O; CN(C)C[CH](O)COc1ccc(Nc2cc
    (Nc3cc(ccc3F)C(F)(F)F)ncn2)cc1; FC(F)(F)
    c1cc(c(F)cc1)Nc3ncnc(Nc2ccc(OCC(O)CN(C)C
    )cc2)c3    		 (2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL;
    1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL
    4161
    3FQ
    ZINC000034920519    		 0 C22 H25 F4 N5 O3 InChI=1S/C22H25F4N5O3/c1-
    31(2)11-16(32)12-34-17-6-
    4-15(5-7-17)29-20-10-21(3
    3,28-13-27-20)30-19-9-14(
    22(24,25)26)3-8-18(19)23/
    h3-10,13,16,29-30,32-33H,
    11-12H2,1-2H3,(H,27,28)/t
    16-,21+/m0/s1;
    NCMGCAICQSAQFF-HRAATJIYSA-N    		 CN(C)C[C@@H](COc1ccc(cc1)NC2=CC(N=CN2)(N
    c3cc(ccc3F)C(F)(F)F)O)O; CN(C)C[CH](O)CO
    c1ccc(NC2=C[C](O)(Nc3cc(ccc3F)C(F)(F)F)N
    =CN2)cc1; FC(F)(F)c1cc(c(F)cc1)NC3(O)N=C
    NC(Nc2ccc(OCC(O)CN(C)C)cc2)=C3; CN(C)C[C
    @H](O)COc1ccc(NC2=C[C@](O)(Nc3cc(ccc3F)C
    (F)(F)F)N=CN2)cc1; CN(C)CC(COc1ccc(cc1)N
    C2=CC(N=CN2)(Nc3cc(ccc3F)C(F)(F)F)O)O    		 (2S)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL;
    1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL
    4162
    3FR
    ZINC000034285228    		 1 C28 H24 Cl N5 O InChI=1S/C28H24ClN5O/c1-1
    7(19-8-4-3-5-9-19)32-27-1
    5-26-25(16-31-27)18(2)33-
    34(26)22-13-20(12-21(29)1
    4-22)23-10-6-7-11-24(23)2
    8(30)35/h3-17H,1-2H3,(H2,
    30,35)(H,31,32)/t17-/m0/s
    1;
    IFCBXJXWEYHVPY-KRWDZBQOSA-N    		 C[C@H](Nc1cc2n(nc(C)c2cn1)c3cc(Cl)cc(c3)
    c4ccccc4C(N)=O)c5ccccc5; O=C(N)c1ccccc1c
    2cc(cc(Cl)c2)n5nc(c3c5cc(nc3)NC(c4ccccc4
    )C)C; Cc1c2cnc(cc2n(n1)c3cc(cc(c3)Cl)c4c
    cccc4C(=O)N)NC(C)c5ccccc5; Cc1c2cnc(cc2n
    (n1)c3cc(cc(c3)Cl)c4ccccc4C(=O)N)N[C@@H]
    (C)c5ccccc5; C[CH](Nc1cc2n(nc(C)c2cn1)c3
    cc(Cl)cc(c3)c4ccccc4C(N)=O)c5ccccc5    		 3'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide;
    3'-chloro-5'-[3-methyl-6-(1-phenyl-ethylamino)-pyrazolo[4,3-c]pyridin-1-yl]-biphenyl-2-carboxylic acid amide
    4163
    3FS    		 1 C16 H20 Cl2 N4 O4 InChI=1S/C16H20Cl2N4O4/c1
    -9(23)15(16(26)21-8-14(25
    )20-3-2-19)22-13(24)6-10-
    4-11(17)7-12(18)5-10/h2,4
    -5,7,9,15,19,23H,3,6,8H2,
    1H3,(H,20,25)(H,21,26)(H,
    22,24)/b19-2-/t9-,15+/m1/
    s1;
    MDMRSQQSLSAMBM-QMIWAGOPSA-N    		 [H]/N=C\CNC(=O)CNC(=O)[C@H]([C@@H](C)O)N
    C(=O)Cc1cc(cc(c1)Cl)Cl; C[CH](O)[CH](NC(
    =O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NCC=N;
    CC(C(C(=O)NCC(=O)NCC=N)NC(=O)Cc1cc(cc(c1
    )Cl)Cl)O; Clc1cc(cc(Cl)c1)CC(=O)NC(C(=O)
    NCC(=O)NCC=[N@H])C(O)C; C[C@@H](O)[C@H](
    NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NCC=
    N    		 N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-iminoethyl]glycinamide
    4164
    3FT
    CHEMBL154493
    ZINC000013534053    		 1 C20 H15 F4 N O4 InChI=1S/C20H15F4NO4/c21-
    16-10-12(11-3-1-4-13(9-11
    )29-20(22,23)24)7-8-17(16
    )25-18(26)14-5-2-6-15(14)
    19(27)28/h1,3-4,7-10H,2,5
    -6H2,(H,25,26)(H,27,28);
    CTKBCQCRHRCICI-UHFFFAOYSA-N    		 OC(=O)C1=C(CCC1)C(=O)Nc2ccc(cc2F)c3cccc(
    OC(F)(F)F)c3; O=C(C1=C(C(=O)O)CCC1)Nc3cc
    c(c2cccc(OC(F)(F)F)c2)cc3F; c1cc(cc(c1)O
    C(F)(F)F)c2ccc(c(c2)F)NC(=O)C3=C(CCC3)C(
    =O)O    		 2-({[3-FLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID
    4165
    3FU    		 1 C22 H28 Cl2 N6 O2 InChI=1S/C22H28Cl2N6O2/c1
    -5-13(2)19(21(31)27-12-17
    -6-7-26-18(11-25)28-17)29
    -22(32)20(30(3)4)14-8-15(
    23)10-16(24)9-14/h6-11,13
    ,19-20,25H,5,12H2,1-4H3,(
    H,27,31)(H,29,32)/b25-11-
    /t13-,19-,20+/m0/s1;
    XBUAFLLXSYLZPV-GKZFGAONSA-N    		 CC[CH](C)[CH](NC(=O)[CH](N(C)C)c1cc(Cl)c
    c(Cl)c1)C(=O)NCc2ccnc(C=N)n2; CCC(C)C(C(
    =O)NCc1ccnc(n1)C=N)NC(=O)C(c2cc(cc(c2)Cl
    )Cl)N(C)C; [H]/N=C\c1nccc(n1)CNC(=O)[C@H
    ]([C@@H](C)CC)NC(=O)[C@@H](c2cc(cc(c2)Cl
    )Cl)N(C)C; CC[C@H](C)[C@H](NC(=O)[C@H](N
    (C)C)c1cc(Cl)cc(Cl)c1)C(=O)NCc2ccnc(C=N)
    n2; Clc1cc(cc(Cl)c1)C(N(C)C)C(=O)NC(C(=O
    )NCc2nc(ncc2)C=[N@H])C(C)CC    		 N~2~-[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]-N-({2-[(Z)-iminomethyl]pyrimidin-4-yl}methyl)-L-isoleucinamide
    4166
    3FV
    ZINC000223872936    		 1 C17 H18 Cl N7 O InChI=1S/C17H18ClN7O/c18-
    12-10-25(11-4-7-19-8-5-11
    )24-15(12)17(26)22-14-9-2
    1-23-16(14)13-3-1-2-6-20-
    13/h1-3,6,9-11,19H,4-5,7-
    8H2,(H,21,23)(H,22,26);
    BPVZKUXLOLRECL-UHFFFAOYSA-N    		 Clc1cn(nc1C(=O)Nc2c[nH]nc2c3ccccn3)C4CCN
    CC4; Clc1cn(nc1C(=O)Nc3cnnc3c2ncccc2)C4C
    CNCC4; c1ccnc(c1)c2c(c[nH]n2)NC(=O)c3c(c
    n(n3)C4CCNCC4)Cl    		 4-chloro-1-(piperidin-4-yl)-N-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-1H-pyrazole-3-carboxamide
    4167
    3FW    		 0 C6 H8 N4 InChI=1S/C6H8N4/c7-3-5-1-
    2-9-6(4-8)10-5/h1-2,4,8H,
    3,7H2/b8-4-;
    ZZXLXCRSFIBRMR-YWEYNIOJSA-N    		 [N@H]=Cc1nc(ccn1)CN; NCc1ccnc(C=N)n1; [H
    ]/N=C\c1nccc(n1)CN; c1cnc(nc1CN)C=N    		 1-{2-[(Z)-iminomethyl]pyrimidin-4-yl}methanamine
    4168
    3FX
    ZINC000002168584    		 39 C9 H19 N O4 S InChI=1S/C9H19NO4S/c11-9(
    7-15(12,13)14)6-10-8-4-2-
    1-3-5-8/h8-11H,1-7H2,(H,1
    2,13,14)/t9-/m1/s1;
    INEWUCPYEUEQTN-SECBINFHSA-N    		 C1CCC(CC1)NCC(CS(=O)(=O)O)O; O=S(=O)(O)C
    C(O)CNC1CCCCC1; C1CCC(CC1)NC[C@H](CS(=O)
    (=O)O)O; O[C@H](CNC1CCCCC1)C[S](O)(=O)=O
    ; O[CH](CNC1CCCCC1)C[S](O)(=O)=O    		 (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
    4169
    3FY
    ZINC000098208441    		 2 C25 H29 Br N6 O2 S InChI=1S/C25H29BrN6O2S/c1
    -20-6-4-5-7-21(20)15-32(3
    5(33,34)25-17-29(2)19-28-
    25)13-12-31(16-24-14-27-1
    8-30(24)3)23-10-8-22(26)9
    -11-23/h4-11,14,17-19H,12
    -13,15-16H2,1-3H3;
    FOPZJCZMMFSDOL-UHFFFAOYSA-N    		 Cc1ccccc1C[N@@](CC[N@@](Cc2cncn2C)c3ccc(
    cc3)Br)S(=O)(=O)c4cn(cn4)C; Cn1cnc(c1)[S
    ](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(Br)cc3)Cc
    4ccccc4C; Cc1ccccc1CN(CCN(Cc2cncn2C)c3cc
    c(cc3)Br)S(=O)(=O)c4cn(cn4)C; Brc4ccc(N(
    CCN(Cc1ccccc1C)S(=O)(=O)c2ncn(c2)C)Cc3cn
    cn3C)cc4    		 N-(2-{(4-bromophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-N-(2-methylbenzyl)-1H-imidazole-4-sulfonamide
    4170
    3FZ
    ZINC000002581098    		 1 C8 H8 N2 O InChI=1S/C8H8N2O/c9-8(10)
    7-3-1-2-6(4-7)5-11/h1-5H,
    (H3,9,10);
    GXPBBYFOLVWXRG-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=N)N)C=O; [H]/N=C(\c1cccc(c
    1)C=O)/N; O=Cc1cccc(C(=[N@H])N)c1; NC(=N
    )c1cccc(C=O)c1    		 3-formylbenzenecarboximidamide
    4171
    3G0    		 2 C4 N4 Pt InChI=1S/4CN.Pt/c4*1-2;/q
    ;;;;-2;
    YGIVBGPIGPIOSX-UHFFFAOYSA-N    		 N#C[Pt--](C#N)(C#N)C#N; C(#N)[Pt-2](C#N)
    (C#N)C#N; N#C[Pt-2](C#N)(C#N)C#N    		 tetracyanoplatinate(II);
    [Pt(CN)4]2-
    4172
    3G1
    ZINC000000391509    		 1 C14 H12 O3 S InChI=1S/C14H12O3S/c15-14
    (16)12-8-4-5-9-13(12)18(1
    7)10-11-6-2-1-3-7-11/h1-9
    H,10H2,(H,15,16)/t18-/m0/
    s1;
    IHSDWNKZUMUWEX-SFHVURJKSA-N    		 OC(=O)c1ccccc1[S](=O)Cc2ccccc2; O=S(c1cc
    ccc1C(=O)O)Cc2ccccc2; c1ccc(cc1)CS(=O)c2
    ccccc2C(=O)O; OC(=O)c1ccccc1[S@@](=O)Cc2
    ccccc2; c1ccc(cc1)C[S@](=O)c2ccccc2C(=O)
    O    		 2-[(S)-benzylsulfinyl]benzoic acid
    4173
    3G3
    CHEMBL1213406
    DB07055
    ZINC000004206703    		 3 C11 H9 N5 O2 InChI=1S/C11H9N5O2/c17-10
    -7-3-1-2-4-8(7)11(18)16(1
    0)6-5-9-12-14-15-13-9/h1-
    4H,5-6H2,(H,12,13,14,15);
    DEOJDUHRJBKATO-UHFFFAOYSA-N    		 O=C1N(CCc2[nH]nnn2)C(=O)c3ccccc13; c1ccc
    2c(c1)C(=O)N(C2=O)CCc3[nH]nnn3; O=C1N(C(
    =O)c2ccccc12)CCc3nnnn3    		 2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione
    4174
    3G4
    CHEMBL495597
    DB07056
    ZINC000034660905    		 2 C18 H22 Cl N3 O3 S InChI=1S/C18H22ClN3O3S/c1
    -4-22(5-2)18(23)12-14-8-6
    -11-17(20-14)21-26(24,25)
    16-10-7-9-15(19)13(16)3/h
    6-11H,4-5,12H2,1-3H3,(H,2
    0,21);
    JNWQLOFSMUGRNY-UHFFFAOYSA-N    		 CCN(CC)C(=O)Cc1cccc(n1)NS(=O)(=O)c2cccc(
    c2C)Cl; O=S(=O)(Nc1nc(ccc1)CC(=O)N(CC)CC
    )c2cccc(Cl)c2C; CCN(CC)C(=O)Cc1cccc(N[S]
    (=O)(=O)c2cccc(Cl)c2C)n1    		 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide
    4175
    3G5
    ZINC000041195145    		 3 C16 H8 Br2 O5 InChI=1S/C16H8Br2O5/c17-9
    -5-10-12(19)13(20)14(23-1
    5(10)11(18)6-9)7-1-3-8(4-
    2-7)16(21)22/h1-6,20H,(H,
    21,22);
    GDOSILZXICLCEI-UHFFFAOYSA-N    		 c1cc(ccc1C2=C(C(=O)c3cc(cc(c3O2)Br)Br)O)
    C(=O)O; OC(=O)c1ccc(cc1)C2=C(O)C(=O)c3cc
    (Br)cc(Br)c3O2; O=C(O)c3ccc(C=2Oc1c(Br)c
    c(Br)cc1C(=O)C=2O)cc3    		 4-(6,8-dibromo-3-hydroxy-4-oxo-4H-chromen-2-yl)benzoic acid
    4176
    3G6
    ZINC000005763280    		 3 C22 H32 O3 InChI=1S/C22H32O3/c1-13(2
    0(24)25)17-6-7-18-16-5-4-
    14-12-15(23)8-10-21(14,2)
    19(16)9-11-22(17,18)3/h12
    -13,16-19H,4-11H2,1-3H3,(
    H,24,25)/t13-,16-,17+,18-
    ,19-,21-,22+/m0/s1;
    QETBTXOVEBTJQH-WAMTXRNCSA-N    		 C[CH]([CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4
    (C)[CH]3CC[C]12C)C(O)=O; CC(C1CCC2C1(CCC
    3C2CCC4=CC(=O)CCC34C)C)C(=O)O; O=C(O)C(C
    )C4CCC3C2C(C1(C(=CC(=O)CC1)CC2)C)CCC34C;
    C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[
    C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)O; C[C@
    @H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C
    @]4(C)[C@H]3CC[C@]12C)C(O)=O    		 (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (non-preferred name)
    4177
    3G7
    CHEMBL3356117    		 1 C25 H29 Cl N4 O4 InChI=1S/C25H29ClN4O4/c1-
    17(31)18-2-5-21(6-3-18)29
    -10-12-30(13-11-29)24(33)
    16-28-9-8-19(15-28)25(34)
    27-20-4-7-23(32)22(26)14-
    20/h2-7,14,19,32H,8-13,15
    -16H2,1H3,(H,27,34)/t19-/
    m1/s1;
    YPNCCYRKEHPJMN-LJQANCHMSA-N    		 CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)CN3CCC(C3
    )C(=O)Nc4ccc(c(c4)Cl)O; CC(=O)c1ccc(cc1)
    N2CCN(CC2)C(=O)CN3CC[C@H](C3)C(=O)Nc4ccc
    (O)c(Cl)c4; CC(=O)c1ccc(cc1)N2CCN(CC2)C(
    =O)CN3CC[CH](C3)C(=O)Nc4ccc(O)c(Cl)c4; O
    =C(N2CCN(c1ccc(C(=O)C)cc1)CC2)CN4CCC(C(=
    O)Nc3ccc(O)c(Cl)c3)C4; CC(=O)c1ccc(cc1)N
    2CCN(CC2)C(=O)CN3CC[C@H](C3)C(=O)Nc4ccc(
    c(c4)Cl)O    		 (3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
    4178
    3G8
    CHEMBL1894621
    ZINC000000155802    		 4 C18 H17 N O3 S InChI=1S/C18H17NO3S/c1-3-
    19(4-2)13-8-7-12-10-14(18
    (21)22-15(12)11-13)17(20)
    16-6-5-9-23-16/h5-11H,3-4
    H2,1-2H3;
    HSYRYXPRQYPBBQ-UHFFFAOYSA-N    		 CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)c3ccc
    s3; O=C(C=1C(=O)Oc2cc(N(CC)CC)ccc2C=1)c3
    sccc3; CCN(CC)c1ccc2C=C(C(=O)Oc2c1)C(=O)
    c3sccc3    		 7-(diethylamino)-3-(thiophen-2-ylcarbonyl)-2H-chromen-2-one
    4179
    3G9
    CHEMBL3183329
    ZINC000007751612    		 4 C19 H19 Cl N2 O2 InChI=1S/C19H19ClN2O2/c1-
    14(23)15-5-7-18(8-6-15)21
    -9-11-22(12-10-21)19(24)1
    6-3-2-4-17(20)13-16/h2-8,
    13H,9-12H2,1H3;
    RCHDWCNBGCYJNK-UHFFFAOYSA-N    		 O=C(c1cccc(Cl)c1)N3CCN(c2ccc(C(=O)C)cc2)
    CC3; CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cc
    cc(c3)Cl; CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O
    )c3cccc(Cl)c3    		 1-{4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl}ethanone
    4180
    3GA
    ZINC000098208442    		 0 C9 H18 N4 O InChI=1S/C9H18N4O/c10-8(6
    -14)4-7-2-1-3-13(5-7)9(11
    )12/h6-8H,1-5,10H2,(H3,11
    ,12)/t7-,8-/m0/s1;
    IRUHYIZUOLOUAT-YUMQZZPRSA-N    		 N[C@@H](C[C@@H]1CCCN(C1)C(N)=N)C=O; N[CH
    ](C[CH]1CCCN(C1)C(N)=N)C=O; O=CC(N)CC1CC
    CN(C(=[N@H])N)C1; [H]/N=C(\N)/N1CCC[C@H]
    (C1)C[C@@H](C=O)N; C1CC(CN(C1)C(=N)N)CC(
    C=O)N    		 (3S)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximidamide
    4181
    3GB    		 2 C62 H117 N O18 InChI=1S/C62H117NO18/c1-3
    -5-7-9-11-13-15-17-18-19-
    20-21-22-23-24-25-26-28-3
    0-32-34-36-38-40-50(68)63
    -45(46(67)39-37-35-33-31-
    29-27-16-14-12-10-8-6-4-2
    )44-76-60-56(74)53(71)58(
    48(42-65)78-60)81-62-57(7
    5)54(72)59(49(43-66)79-62
    )80-61-55(73)52(70)51(69)
    47(41-64)77-61/h37,39,45-
    49,51-62,64-67,69-75H,3-3
    6,38,40-44H2,1-2H3,(H,63,
    68)/b39-37+/t45-,46+,47+,
    48+,49+,51-,52-,53+,54+,5
    5+,56+,57+,58+,59-,60+,61
    +,62-/m0/s1;
    YWHNDSBMLSKIRV-MMYBRHQRSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO
    [C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C
    O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O
    )[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
    )[C@H](O)/C=C/CCCCCCCCCCCCC; O=C(NC(C(O)
    /C=C/CCCCCCCCCCCCC)COC3OC(C(OC2OC(C(OC1O
    C(CO)C(O)C(O)C1O)C(O)C2O)CO)C(O)C3O)CO)C
    CCCCCCCCCCCCCCCCCCCCCCCC; CCCCCCCCCCCCCC
    CCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2
    C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O
    )O)O)C(C=CCCCCCCCCCCCCC)O; CCCCCCCCCCCCC
    CCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H](
    [C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([
    C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C
    @H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)[C@@
    H](/C=C/CCCCCCCCCCCCC)O; CCCCCCCCCCCCCCC
    CCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH
    ](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH
    ](O)[CH](O)[CH]3O)[CH](O)[CH]2O)[CH](O)[
    CH]1O)[CH](O)C=CCCCCCCCCCCCCC    		 N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide;
    Globotrihexosylceramide
    4182
    3GC
    CHEMBL460831
    DB03408
    ZINC000003870040    		 15 C8 H14 N2 O5 S InChI=1S/C8H14N2O5S/c9-4(
    7(12)13)1-2-6(11)10-5(3-1
    6)8(14)15/h4-5,16H,1-3,9H
    2,(H,10,11)(H,12,13)(H,14
    ,15)/t4-,5-/m0/s1;
    RITKHVBHSGLULN-WHFBIAKZSA-N    		 C(CC(=O)N[C@@H](CS)C(=O)O)[C@@H](C(=O)O)
    N; N[CH](CCC(=O)N[CH](CS)C(O)=O)C(O)=O;
    N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O;
    C(CC(=O)NC(CS)C(=O)O)C(C(=O)O)N; O=C(O)
    C(NC(=O)CCC(C(=O)O)N)CS    		 GAMMA-GLUTAMYLCYSTEINE
    4183
    3GD
    ZINC000096085197    		 1 C52 H99 N O13 InChI=1S/C52H99NO13/c1-3-
    5-7-9-11-13-15-17-18-19-2
    0-21-22-24-26-28-30-32-34
    -36-44(57)53-40(41(56)35-
    33-31-29-27-25-23-16-14-1
    2-10-8-6-4-2)39-63-51-49(
    62)47(60)50(43(38-55)65-5
    1)66-52-48(61)46(59)45(58
    )42(37-54)64-52/h33,35,40
    -43,45-52,54-56,58-62H,3-
    32,34,36-39H2,1-2H3,(H,53
    ,57)/b35-33+/t40-,41+,42+
    ,43+,45-,46-,47+,48+,49+,
    50+,51+,52-/m0/s1;
    QYWVASPEUXEHSY-NNRNTGNWSA-N    		 CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H
    ]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]
    2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)
    O)[C@@H](/C=C/CCCCCCCCCCCCC)O; CCCCCCCCC
    CCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC
    2C(C(C(C(O2)CO)O)O)O)O)O)C(C=CCCCCCCCCCC
    CCC)O; CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H]
    (CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H
    ](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@
    H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC; O=C(NC(
    COC2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO
    )C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
    CCCCC; CCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](C
    O[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](
    O)[CH](O)[CH]2O)[CH](O)[CH]1O)[CH](O)C=C
    CCCCCCCCCCCCC    		 N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosanamide
    4184
    3GE    		 1 C9 H15 N O6 S InChI=1S/C9H15NO6S/c1-9(2
    ,17(15)16)7(8(13)14)10-3-
    6(4-11)5-12/h3-4,7,10,12H
    ,5H2,1-2H3,(H,13,14)(H,15
    ,16)/b6-3-/t7-/m0/s1;
    RSKLLQJITLFPCX-NFNQMPKISA-N    		 CC(C)([C@@H](N/C=C(CO)/C=O)C(O)=O)[S](O)
    =O; O=S(O)C(C)(C)C(N\C=C(/CO)C=O)C(=O)O;
    CC(C)(C(C(=O)O)NC=C(CO)C=O)S(=O)O; CC(C
    )([CH](NC=C(CO)C=O)C(O)=O)[S](O)=O; CC(C
    )([C@H](C(=O)O)N/C=C(\CO)/C=O)S(=O)O    		 N-[(1E)-2-formyl-3-hydroxyprop-1-en-1-yl]-3-[(S)-sulfino]-D-valine
    4185
    3GF
    CHEMBL4129018
    ZINC000218339051    		 2 C24 H23 N5 InChI=1S/C24H23N5/c1-28-1
    2-14-29(15-13-28)23-17-22
    (19-8-10-25-11-9-19)24(27
    -26-23)21-7-6-18-4-2-3-5-
    20(18)16-21/h2-11,16-17H,
    12-15H2,1H3;
    CIIVUDIZZJLXCN-UHFFFAOYSA-N    		 CN1CCN(CC1)c2cc(c(nn2)c3ccc4ccccc4c3)c5c
    cncc5; n4nc(c2cc1ccccc1cc2)c(c3ccncc3)cc
    4N5CCN(C)CC5; CN1CCN(CC1)c2cc(c3ccncc3)c
    (nn2)c4ccc5ccccc5c4    		 6-(4-methylpiperazin-1-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine
    4186
    3GG
    CHEMBL3359139    		 1 C14 H12 N6 O InChI=1S/C14H12N6O/c21-14
    (15-11-4-2-1-3-5-11)16-12
    -8-6-10(7-9-12)13-17-19-2
    0-18-13/h1-9H,(H2,15,16,2
    1)(H,17,18,19,20);
    KTIWLNFSBOCUHG-UHFFFAOYSA-N    		 O=C(Nc1ccccc1)Nc2ccc(cc2)c3[nH]nnn3; c1c
    cc(cc1)NC(=O)Nc2ccc(cc2)c3[nH]nnn3; O=C(
    Nc1ccccc1)Nc3ccc(c2nnnn2)cc3    		 1-phenyl-3-[4-(1H-tetrazol-5-yl)phenyl]urea
    4187
    3GH
    CHEMBL539728
    ZINC000087528262    		 2 C50 H99 N O7 InChI=1S/C50H99NO7/c1-3-5
    -7-9-11-13-15-17-18-19-20
    -21-22-23-24-25-26-28-30-
    32-34-36-38-40-49(56)51-4
    4(43-57-50-47(55)41-46(54
    )48(42-52)58-50)45(53)39-
    37-35-33-31-29-27-16-14-1
    2-10-8-6-4-2/h44-48,50,52
    -55H,3-43H2,1-2H3,(H,51,5
    6)/t44-,45+,46+,47+,48+,5
    0-/m0/s1;
    XFTWWKOPEFGPIP-AYIWZJAFSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO
    [C@@H]1[C@@H](C[C@H]([C@H](O1)CO)O)O)[C@
    @H](CCCCCCCCCCCCCCC)O; CCCCCCCCCCCCCCCCC
    CCCCCCCCC(=O)NC(COC1C(CC(C(O1)CO)O)O)C(C
    CCCCCCCCCCCCCC)O; CCCCCCCCCCCCCCCCCCCCCC
    CCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)C[C
    H]1O)[CH](O)CCCCCCCCCCCCCCC; CCCCCCCCCCC
    CCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H
    ](CO)[C@H](O)C[C@H]1O)[C@H](O)CCCCCCCCCC
    CCCCC; O=C(NC(COC1OC(C(O)CC1O)CO)C(O)CCC
    CCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC    		 N-{(2S,3R)-1-[(3-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide
    4188
    3GJ
    ZINC000224699619    		 4 C19 H17 Cl2 N3 O4 InChI=1S/C19H17Cl2N3O4/c1
    -3-12-7-13(28-24-12)10-27
    -17-6-11(4-5-16(17)26-2)1
    9(25)23-18-14(20)8-22-9-1
    5(18)21/h4-9H,3,10H2,1-2H
    3,(H,22,23,25);
    ARYYWFZNZSTMAU-UHFFFAOYSA-N    		 CCc1cc(COc2cc(ccc2OC)C(=O)Nc3c(Cl)cncc3C
    l)on1; Clc1cncc(Cl)c1NC(=O)c3cc(OCc2onc(
    c2)CC)c(OC)cc3; CCc1cc(on1)COc2cc(ccc2OC
    )C(=O)Nc3c(cncc3Cl)Cl    		 N-(3,5-dichloropyridin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methoxy]-4-methoxybenzamide
    4189
    3GK
    CHEMBL2031559
    ZINC000084654073    		 16 C16 H10 F3 N7 O InChI=1S/C16H10F3N7O/c17-
    16(18,19)9-5-11(13-12(6-9
    )20-7-21-13)15(27)22-10-3
    -1-2-8(4-10)14-23-25-26-2
    4-14/h1-7H,(H,20,21)(H,22
    ,27)(H,23,24,25,26);
    MQJFWUUNKXRFOL-UHFFFAOYSA-N    		 FC(F)(F)c1cc(c2ncnc2c1)C(=O)Nc3cccc(c3)c
    4nnnn4; FC(F)(F)c1cc2[nH]cnc2c(c1)C(=O)N
    c3cccc(c3)c4n[nH]nn4; c1cc(cc(c1)NC(=O)c
    2cc(cc3c2nc[nH]3)C(F)(F)F)c4n[nH]nn4    		 N-[3-(2H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
    4190
    3GL
    CHEMBL197110
    ZINC000000901639    		 0 C5 H9 N O5 InChI=1S/C5H9NO5/c6-2(4(8
    )9)1-3(7)5(10)11/h2-3,7H,
    1,6H2,(H,8,9)(H,10,11)/t2
    -,3-/m0/s1;
    HBDWQSHEVMSFGY-HRFVKAFMSA-N    		 C(C(C(=O)O)N)C(C(=O)O)O; O=C(O)C(N)CC(O)
    C(=O)O; C([C@@H](C(=O)O)N)[C@@H](C(=O)O)
    O; N[CH](C[CH](O)C(O)=O)C(O)=O; N[C@@H](
    C[C@H](O)C(O)=O)C(O)=O    		 (2S,4S)-2-amino-4-hydroxy-pentanedioic acid;
    4-HYDROXY-GLUTAMIC-ACID
    4191
    3GM
    ZINC000095920903    		 4 C26 H30 N2 O7 InChI=1S/C26H30N2O7/c27-1
    1-3-6-22(29)28-20-13-15-4
    -1-2-5-18(15)19(20)12-16-
    7-9-21-25(24(16)26(32)33)
    34-14-17(35-21)8-10-23(30
    )31/h1-2,4-5,7,9,17,19-20
    H,3,6,8,10-14,27H2,(H,28,
    29)(H,30,31)(H,32,33)/t17
    -,19+,20-/m0/s1;
    UEGSVADLZPXOAG-SXLOBPIMSA-N    		 NCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1Cc3ccc4O[
    C@@H](CCC(O)=O)COc4c3C(O)=O; O=C(O)c2c(c
    cc1OC(COc12)CCC(=O)O)CC4c3ccccc3CC4NC(=O
    )CCCN; c1ccc2c(c1)C[C@@H]([C@@H]2Cc3ccc4
    c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O)NC(=O)CC
    CN; c1ccc2c(c1)CC(C2Cc3ccc4c(c3C(=O)O)OC
    C(O4)CCC(=O)O)NC(=O)CCCN; NCCCC(=O)N[CH]
    1Cc2ccccc2[CH]1Cc3ccc4O[CH](CCC(O)=O)COc
    4c3C(O)=O    		 (2s)-6-[[(1r,2s)-2-(4-azanylbutanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    4192
    3GN
    CHEMBL497608
    ZINC000036470974    		 4 C13 H16 N4 O InChI=1S/C13H16N4O/c1-13(
    6-3-7-15-13)12-16-9-5-2-4
    -8(11(14)18)10(9)17-12/h2
    ,4-5,15H,3,6-7H2,1H3,(H2,
    14,18)(H,16,17)/t13-/m0/s
    1;
    JNAHVYVRKWKWKQ-ZDUSSCGKSA-N    		 C[C@]1(CCCN1)c2[nH]c3c(cccc3C(N)=O)n2; C
    C1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N; O=C(N
    )c3c1c(nc(n1)C2(NCCC2)C)ccc3; C[C]1(CCCN
    1)c2[nH]c3c(cccc3C(N)=O)n2; C[C@]1(CCCN1
    )c2[nH]c3c(cccc3n2)C(=O)N    		 2-[(2S)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-7-carboxamide
    4193
    3GO
    CHEMBL462871
    ZINC000044387693    		 1 C28 H26 N8 O4 InChI=1S/C28H26N8O4/c29-1
    1-16-3-5-17(6-4-16)13-39-
    14-21-23(37)24(38)27(40-2
    1)36-26-22(25(30)33-15-34
    -26)35-28(36)32-12-18-7-8
    -20-19(10-18)2-1-9-31-20/
    h1-10,15,21,23-24,27,37-3
    8H,12-14H2,(H,32,35)(H2,3
    0,33,34)/t21-,23-,24-,27-
    /m1/s1;
    DKJUQSPQYGQPBH-VBHAUSMQSA-N    		 c1cc2cc(ccc2nc1)CNc3nc4c(ncnc4n3C5C(C(C(
    O5)COCc6ccc(cc6)C#N)O)O)N; Nc1ncnc2n([CH
    ]3O[CH](COCc4ccc(cc4)C#N)[CH](O)[CH]3O)c
    (NCc5ccc6ncccc6c5)nc12; Nc1ncnc2n([C@@H]
    3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3
    O)c(NCc5ccc6ncccc6c5)nc12; c1cc2cc(ccc2n
    c1)CNc3nc4c(ncnc4n3[C@H]5[C@@H]([C@@H]([
    C@H](O5)COCc6ccc(cc6)C#N)O)O)N; N#Cc1ccc
    (cc1)COCC6OC(n3c(nc2c(ncnc23)N)NCc5cc4cc
    cnc4cc5)C(O)C6O    		 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitri le;
    5'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]adenosine
    4194
    3GP
    DB03315
    ZINC000004807333    		 38 C10 H14 N5 O8 P InChI=1S/C10H14N5O8P/c11-
    10-13-7-4(8(18)14-10)12-2
    -15(7)9-5(17)6(3(1-16)22-
    9)23-24(19,20)21/h2-3,5-6
    ,9,16-17H,1H2,(H2,19,20,2
    1)(H3,11,13,14,18)/t3-,5-
    ,6-,9-/m1/s1;
    ZDPUTNZENXVHJC-UUOKFMHZSA-N    		 c1nc2c(n1C3C(C(C(O3)CO)OP(=O)(O)O)O)N=C(
    NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]
    (CO)[CH](O[P](O)(O)=O)[CH]3O; c1nc2c(n1[
    C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)
    O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[C
    @@H]3O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@H]
    3O; O=C1c2ncn(c2N=C(N)N1)C3OC(C(OP(=O)(O
    )O)C3O)CO    		 GUANOSINE-3'-MONOPHOSPHATE
    4195
    3GQ
    CHEMBL1161013
    ZINC000000388710    		 3 C9 H6 O6 InChI=1S/C9H6O6/c10-7(11)
    4-2-1-3-5(8(12)13)6(4)9(1
    4)15/h1-3H,(H,10,11)(H,12
    ,13)(H,14,15);
    UJMDYLWCYJJYMO-UHFFFAOYSA-N    		 OC(=O)c1cccc(C(O)=O)c1C(O)=O; O=C(O)c1cc
    cc(C(=O)O)c1C(=O)O; c1cc(c(c(c1)C(=O)O)C
    (=O)O)C(=O)O    		 benzene-1,2,3-tricarboxylic acid
    4196
    3GR
    DB02536
    ZINC000000895313    		 21 C3 H6 O3 InChI=1S/C3H6O3/c4-1-3(6)
    2-5/h1,3,5-6H,2H2/t3-/m0/
    s1;
    MNQZXJOMYWMBOU-VKHMYHEASA-N    		 OC[C@@H](O)C=O; C(O)C(O)C=O; C(C(C=O)O)O
    ; C([C@H](C=O)O)O; OC[CH](O)C=O    		 D-Glyceraldehyde;
    GLYCERALDEHYDE;
    (2R)-2,3-DIHYDROXYPROPANAL
    4197
    3GS
    ZINC000001383387    		 4 C16 H14 F N O5 S InChI=1S/C16H14FNO5S/c1-2
    2-15(19)12-11-7-24(21)8-1
    8(11)14(13(12)16(20)23-2)
    9-4-3-5-10(17)6-9/h3-6H,7
    -8H2,1-2H3/t24-/m1/s1;
    KCIMLJNZZQRAFE-XMMPIXPASA-N    		 COC(=O)c1c2C[S](=O)Cn2c(c3cccc(F)c3)c1C(
    =O)OC; O=S2Cc1c(c(c(n1C2)c3cccc(F)c3)C(=
    O)OC)C(=O)OC; COC(=O)c1c2n(c(c1C(=O)OC)c
    3cccc(c3)F)CS(=O)C2; COC(=O)c1c2C[S@@](=
    O)Cn2c(c3cccc(F)c3)c1C(=O)OC; COC(=O)c1c
    2n(c(c1C(=O)OC)c3cccc(c3)F)C[S@](=O)C2    		 dimethyl (2R)-5-(3-fluorophenyl)-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate 2-oxide
    4198
    3GT
    CHEMBL292702
    ZINC000004098792    		 1 C34 H46 Cl N3 O10 InChI=1S/C34H46ClN3O10/c1
    -18-11-10-12-26(45-9)34(4
    3)17-25(46-32(42)36-34)19
    (2)30-33(5,48-30)27(47-31
    (41)20(3)37(6)21(4)39)16-
    28(40)38(7)23-14-22(13-18
    )15-24(44-8)29(23)35/h10-
    12,14-15,19-20,25-27,30,4
    3H,13,16-17H2,1-9H3,(H,36
    ,42)/b12-10+,18-11+/t19-,
    20+,25+,26-,27+,30+,33+,3
    4+/m1/s1;
    WKPWGQKGSOKKOO-RSFHAFMBSA-N    		 CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(
    =O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)C)C)C
    )OC)(NC(=O)O2)O; CO[CH]1C=CC=C(C)Cc2cc(O
    C)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)[CH](C)
    N(C)C(C)=O)[C]3(C)O[CH]3[CH](C)[CH]4C[C]
    1(O)NC(=O)O4; CO[C@@H]1\C=C\C=C(/C)Cc2cc
    (OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H
    ](C)N(C)C(C)=O)[C@]3(C)O[C@H]3[C@H](C)[C
    @@H]4C[C@@]1(O)NC(=O)O4; O=C(N(C)C(C(=O)
    OC3CC(=O)N(c1c(Cl)c(OC)cc(c1)CC(=CC=CC(O
    C)C2(O)NC(=O)OC(C2)C(C)C4OC34C)C)C)C)C;
    C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/Cc
    3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C
    @H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)C)C)\C)O
    C)(NC(=O)O2)O    		 (3beta,4beta,5beta,10beta,11E,13E)-maytansine
    4199
    3GU
    CHEMBL68738
    ZINC000003995996    		 1 C15 H21 N5 O4 InChI=1S/C15H21N5O4/c21-5
    -9-11(22)12(23)15(24-9)20
    -7-18-10-13(16-6-17-14(10
    )20)19-8-3-1-2-4-8/h6-9,1
    1-12,15,21-23H,1-5H2,(H,1
    6,17,19)/t9-,11-,12-,15-/
    m1/s1;
    SQMWSBKSHWARHU-SDBHATRESA-N    		 OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NC4CC
    CC4)ncnc23; OC[C@H]1O[C@H]([C@H](O)[C@@H
    ]1O)n2cnc3c(NC4CCCC4)ncnc23; c1nc(c2c(n1
    )n(cn2)C3C(C(C(O3)CO)O)O)NC4CCCC4; c1nc(
    c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O
    3)CO)O)O)NC4CCCC4; n2c1c(ncnc1n(c2)C3OC(
    C(O)C3O)CO)NC4CCCC4    		 N6-cyclopentyladenosine
    4200
    3GV
    DB07057
    ZINC000000213658    		 1 C11 H11 N O4 InChI=1S/C11H11NO4/c13-9-
    4-2-1-3-8(9)12-6-7(11(15)
    16)5-10(12)14/h1-4,7,13H,
    5-6H2,(H,15,16)/t7-/m0/s1;
    FPQOSKXLHCTVED-ZETCQYMHSA-N    		 O=C2N(c1c(O)cccc1)CC(C(=O)O)C2; c1ccc(c(
    c1)N2CC(CC2=O)C(=O)O)O; OC(=O)[C@@H]1CN(
    C(=O)C1)c2ccccc2O; c1ccc(c(c1)N2C[C@H](C
    C2=O)C(=O)O)O; OC(=O)[CH]1CN(C(=O)C1)c2c
    cccc2O    		 (3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
    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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