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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
    4601
    3SG
    CHEMBL3426633
    ZINC000206416193    		 4 C28 H22 F2 N4 O4 InChI=1S/C28H22F2N4O4/c1-
    38-28(37)19-7-8-22(29)25(
    13-19)34-26(35)17-4-2-3-1
    6(11-17)21-12-18(5-6-20(2
    1)14-31)27(36)33-24-9-10-
    32-15-23(24)30/h2-13,15H,
    14,31H2,1H3,(H,34,35)(H,3
    2,33,36);
    OZKJLTGMZXEHHT-UHFFFAOYSA-N    		 COC(=O)c1ccc(F)c(NC(=O)c2cccc(c2)c3cc(cc
    c3CN)C(=O)Nc4ccncc4F)c1; COC(=O)c1ccc(c(
    c1)NC(=O)c2cccc(c2)c3cc(ccc3CN)C(=O)Nc4c
    cncc4F)F; Fc4c(NC(=O)c3ccc(c(c2cccc(C(=O
    )Nc1cc(C(=O)OC)ccc1F)c2)c3)CN)ccnc4    		 methyl 3-[({2'-(aminomethyl)-5'-[(3-fluoropyridin-4-yl)carbamoyl]biphenyl-3-yl}carbonyl)amino]-4-fluorobenzoate
    4602
    3SH
    CHEMBL3410596
    ZINC000263620331    		 1 C19 H17 Cl N2 O2 S InChI=1S/C19H17ClN2O2S/c1
    -3-24-18(23)17-16(13-7-5-
    4-6-8-13)22-19(25-17)21-1
    4-10-9-12(2)15(20)11-14/h
    4-11H,3H2,1-2H3,(H,21,22);
    CVZNJBZNWNMDTG-UHFFFAOYSA-N    		 CCOC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1c3ccccc
    3; c1(cc(c(cc1)C)Cl)Nc2sc(C(OCC)=O)c(n2)
    c3ccccc3; CCOC(=O)c1c(nc(s1)Nc2ccc(c(c2)
    Cl)C)c3ccccc3    		 ethyl 2-[(3-chloro-4-methylphenyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
    4603
    3SJ
    ZINC000203745766    		 1 C26 H22 N4 O2 InChI=1S/C26H22N4O2/c1-29
    -15-20(10-14-26(29)31)22-
    16-30(2)28-25(22)17-32-21
    -11-7-19(8-12-21)24-13-9-
    18-5-3-4-6-23(18)27-24/h3
    -16H,17H2,1-2H3;
    IQTLAXYGYBJURZ-UHFFFAOYSA-N    		 Cn1cc(c(COc2ccc(cc2)c3ccc4ccccc4n3)n1)C5
    =CN(C)C(=O)C=C5; Cn1cc(c(n1)COc2ccc(cc2)
    c3ccc4ccccc4n3)C5=CN(C(=O)C=C5)C; O=C5C=
    CC(c1cn(nc1COc4ccc(c2nc3c(cc2)cccc3)cc4)
    C)=CN5C    		 1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one
    4604
    3SK
    CHEMBL114957
    ZINC000001850420    		 4 C8 H8 O2 InChI=1S/C8H8O2/c1-6-4-2-
    3-5-7(6)8(9)10/h2-5H,1H3,
    (H,9,10);
    ZWLPBLYKEWSWPD-UHFFFAOYSA-N    		 Cc1ccccc1C(O)=O; O=C(O)c1ccccc1C; Cc1ccc
    cc1C(=O)O    		 2-methylbenzoic acid
    4605
    3SL
    DB02334
    ZINC000004099158    		 5 C3 H6 O6 S InChI=1S/C3H6O6S/c4-2(3(5
    )6)1-10(7,8)9/h2,4H,1H2,(
    H,5,6)(H,7,8,9)/t2-/m0/s1;
    CQQGIWJSICOUON-REOHCLBHSA-N    		 O[CH](C[S](O)(=O)=O)C(O)=O; C(C(C(=O)O)O
    )S(=O)(=O)O; C([C@@H](C(=O)O)O)S(=O)(=O)
    O; O[C@@H](C[S](O)(=O)=O)C(O)=O; O=C(O)C
    (O)CS(=O)(=O)O    		 (2R)-3-SULFOLACTIC ACID;
    (R)-2-HYDROXY-3-SULFOPROPANOIC ACID
    4606
    3SM
    CHEMBL1923983
    ZINC000043199714    		 2 C19 H21 N7 O2 InChI=1S/C19H21N7O2/c1-20
    -19-16-17(26(2)10-22-16)1
    2-7-14(24-18(12)25-19)13-
    6-4-5-11(23-13)8-21-15(27
    )9-28-3/h4-7,10H,8-9H2,1-
    3H3,(H,21,27)(H2,20,24,25
    );
    ULTCRVJUAZCGPP-UHFFFAOYSA-N    		 O=C(NCc4nc(c3nc2nc(c1ncn(c1c2c3)C)NC)ccc
    4)COC; CNc1c2c(c3cc([nH]c3n1)c4cccc(n4)C
    NC(=O)COC)n(cn2)C; CNc1nc2[nH]c(cc2c3n(C
    )cnc13)c4cccc(CNC(=O)COC)n4    		 2-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}methyl)acetamide
    4607
    3SN
    CHEMBL3581529
    ZINC000147232193    		 2 C23 H28 F N3 O3 S InChI=1S/C23H28FN3O3S/c1-
    18(28)25-12-14-26(15-13-2
    5)21-11-10-19(23(24)16-21
    )17-27(20-6-5-7-20)31(29,
    30)22-8-3-2-4-9-22/h2-4,8
    -11,16,20H,5-7,12-15,17H2
    ,1H3;
    PIGCNHMXDYACOO-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)c2ccc(CN(C3CCC3)[S](=O)(
    =O)c4ccccc4)c(F)c2; O=C(N4CCN(c1ccc(c(F)
    c1)CN(C2CCC2)S(=O)(=O)c3ccccc3)CC4)C; CC
    (=O)N1CCN(CC1)c2ccc(c(c2)F)CN(C3CCC3)S(=
    O)(=O)c4ccccc4    		 N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide
    4608
    3SO
    ZINC000223254841    		 8 C19 H19 N2 O6 P InChI=1S/C19H19N2O6P/c1-1
    2-19(23)17(14(10-20-12)11
    -27-28(24,25)26)7-6-15(22
    )8-13-9-21-18-5-3-2-4-16(
    13)18/h2-7,9-10,21,23H,8,
    11H2,1H3,(H2,24,25,26)/b7
    -6+;
    UHCJSBYGRGJECF-VOTSOKGWSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)/C=C/C(=O)Cc2c[
    nH]c3c2cccc3)O; Cc1c(c(c(cn1)COP(=O)(O)O
    )C=CC(=O)Cc2c[nH]c3c2cccc3)O; Cc1ncc(CO[
    P](O)(O)=O)c(C=CC(=O)Cc2c[nH]c3ccccc23)c
    1O; O=P(O)(O)OCc1cnc(c(O)c1\C=C\C(=O)Cc3
    c2ccccc2nc3)C; Cc1ncc(CO[P](O)(O)=O)c(\C
    =C\C(=O)Cc2c[nH]c3ccccc23)c1O    		 {5-hydroxy-4-[(1E)-4-(1H-indol-3-yl)-3-oxobut-1-en-1-yl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate
    4609
    3SP
    CHEMBL377303
    ZINC000016052025    		 1 C22 H33 N5 O4 S InChI=1S/C22H33N5O4S/c23-
    20(24)18-9-8-15(32-18)12-
    26-21(30)17-7-4-10-27(17)
    22(31)16(25-13-19(28)29)1
    1-14-5-2-1-3-6-14/h8-9,14
    ,16-17,25H,1-7,10-13H2,(H
    3,23,24)(H,26,30)(H,28,29
    )/t16-,17+/m1/s1;
    WWADFOUMUCMPEO-SJORKVTESA-N    		 O=C(NCc1sc(cc1)C(=[N@H])N)C3N(C(=O)C(NCC
    (=O)O)CC2CCCCC2)CCC3; c1cc(sc1CNC(=O)C2C
    CCN2C(=O)C(CC3CCCCC3)NCC(=O)O)C(=N)N; NC
    (=N)c1sc(CNC(=O)[CH]2CCCN2C(=O)[CH](CC3C
    CCCC3)NCC(O)=O)cc1; NC(=N)c1sc(CNC(=O)[C
    @@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O
    )cc1; [H]/N=C(/c1ccc(s1)CNC(=O)[C@@H]2CC
    CN2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O)\N    		 N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({5-[(E)-AMINO(IMINO)METHYL]THIEN-2-YL}METHYL)-L-PROLINAMIDE
    4610
    3SQ
    CHEMBL457835
    ZINC000005075283    		 2 C9 H7 F N2 InChI=1S/C9H7FN2/c10-8-3-
    1-7(2-4-8)9-5-11-6-12-9/h
    1-6H,(H,11,12);
    QYDAFWKRBZYBOB-UHFFFAOYSA-N    		 Fc2ccc(c1ncnc1)cc2; c1cc(ccc1c2c[nH]cn2)
    F; Fc1ccc(cc1)c2c[nH]cn2    		 4-(4-fluorophenyl)-1H-imidazole
    4611
    3SR
    CHEMBL1469703
    ZINC000020533290    		 1 C22 H30 N6 O4 InChI=1S/C22H30N6O4/c1-15
    (2)7-8-28-17(23-19-18(28)
    21(30)25(4)22(31)24(19)3)
    14-26-9-11-27(12-10-26)20
    (29)16-6-5-13-32-16/h5-6,
    13,15H,7-12,14H2,1-4H3;
    AGUUKKXWABRVBZ-UHFFFAOYSA-N    		 CC(C)CCn1c(CN2CCN(CC2)C(=O)c3occc3)nc4N(
    C)C(=O)N(C)C(=O)c14; CC(C)CCn1c(nc2c1C(=
    O)N(C(=O)N2C)C)CN3CCN(CC3)C(=O)c4ccco4;
    O=C(N3CCN(Cc2nc1N(C(=O)N(C(=O)c1n2CCC(C)
    C)C)C)CC3)c4occc4    		 8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione
    4612
    3SS    		 1 C3 H6 O2 S2 InChI=1S/C3H6O2S2/c4-3(5)
    1-2-7-6/h6H,1-2H2,(H,4,5);
    CXXDUKKBFUFJDF-UHFFFAOYSA-N    		 C(CSS)C(=O)O; OC(=O)CCSS; O=C(O)CCSS 3-disulfanylpropanoic acid
    4613
    3ST
    CHEMBL3416554
    ZINC000002440212    		 1 C19 H30 N6 O3 InChI=1S/C19H30N6O3/c1-12
    (2)5-10-25-14(11-24-8-6-1
    3(7-9-24)16(20)26)21-17-1
    5(25)18(27)23(4)19(28)22(
    17)3/h12-13H,5-11H2,1-4H3
    ,(H2,20,26);
    IOCDTSBNIYANHP-UHFFFAOYSA-N    		 O=C2N(c1nc(n(c1C(=O)N2C)CCC(C)C)CN3CCC(C
    (=O)N)CC3)C; CC(C)CCn1c(CN2CCC(CC2)C(N)=
    O)nc3N(C)C(=O)N(C)C(=O)c13; CC(C)CCn1c(n
    c2c1C(=O)N(C(=O)N2C)C)CN3CCC(CC3)C(=O)N    		 1-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}piperidine-4-carboxamide
    4614
    3SU
    CHEMBL3221942
    ZINC000169325407    		 6 C11 H8 Br N O2 S InChI=1S/C11H8BrNO2S/c12-
    7-1-2-8-6(3-10(16)11(14)1
    5)5-13-9(8)4-7/h1-5,13,16
    H,(H,14,15)/b10-3-;
    BTHAZQKLFQMXOX-KMKOMSMNSA-N    		 OC(=O)/C(S)=C/c1c[nH]c2cc(Br)ccc12; O=C(
    O)C(\S)=C\c2c1ccc(Br)cc1nc2; c1cc2c(cc1B
    r)[nH]cc2/C=C(/C(=O)O)\S; OC(=O)C(S)=Cc1
    c[nH]c2cc(Br)ccc12; c1cc2c(cc1Br)[nH]cc2
    C=C(C(=O)O)S    		 (2Z)-3-(6-bromo-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid
    4615
    3SV
    ZINC000263621218    		 1 C23 H40 O2 InChI=1S/C23H40O2/c1-6-20
    -11-8-12-21(22(20)14-13-1
    7(2)3)15-18(4)9-7-10-19(5
    )16-23(24)25/h15,17-19H,6
    -14,16H2,1-5H3,(H,24,25)/
    b21-15+/t18-,19-/m0/s1;
    XIXDFZCDSAMZDB-AQOSXKMFSA-N    		 CCC1=C(/C(=C/C(C)CCCC(C)CC(=O)O)/CCC1)CC
    C(C)C; CCC1=C(CCC(C)C)/C(CCC1)=C/[C@@H](
    C)CCC[C@H](C)CC(O)=O; CCC1=C(CCC(C)C)C(C
    CC1)=C[CH](C)CCC[CH](C)CC(O)=O; CCC1=C(C
    (=CC(C)CCCC(C)CC(=O)O)CCC1)CCC(C)C; O=C(
    O)CC(C)CCCC(\C=C1\C(=C(CC)CCC1)CCC(C)C)C    		 (3S,7S,8E)-8-[3-ethyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyloctanoic acid
    4616
    3SW
    CHEMBL3622723
    ZINC000035813958    		 1 C24 H34 O2 InChI=1S/C24H34O2/c1-17(2
    )11-14-23-21(9-6-10-22(23
    )20-12-13-20)15-18(3)7-5-
    8-19(4)16-24(25)26/h5,7-8
    ,15-17,20H,6,9-14H2,1-4H3
    ,(H,25,26)/b8-5+,18-7-,19
    -16+,21-15+;
    SCCVQQDOUFNKGM-RBEOCVBDSA-N    		 CC(C)CCC1=C(CCC/C1=C\C(C)=C/C=C/C(C)=C/C
    (O)=O)C2CC2; CC(C)CCC1=C(CCCC1=CC(=CC=CC
    (=CC(=O)O)C)C)C2CC2; CC(C)CCC\1=C(CCC/C1
    =C\C(=C/C=C/C(=C/C(=O)O)/C)\C)C2CC2; O=C
    (O)\C=C(\C=C\C=C(/C=C1/C(=C(CCC1)C2CC2)C
    CC(C)C)C)C; CC(C)CCC1=C(CCCC1=CC(C)=CC=C
    C(C)=CC(O)=O)C2CC2    		 (2E,4E,6Z,8E)-8-[3-cyclopropyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid
    4617
    3SX
    CHEMBL3317833
    ZINC000222072750    		 2 C24 H33 N3 O3 S InChI=1S/C24H33N3O3S/c1-2
    0(2)17-27(31(29,30)19-23-
    7-5-4-6-8-23)18-22-9-11-2
    4(12-10-22)26-15-13-25(14
    -16-26)21(3)28/h4-12,20H,
    13-19H2,1-3H3;
    CYRKYCCPWKLCDV-UHFFFAOYSA-N    		 CC(C)CN(Cc1ccc(cc1)N2CCN(CC2)C(=O)C)S(=O
    )(=O)Cc3ccccc3; O=C(N3CCN(c1ccc(cc1)CN(C
    C(C)C)S(=O)(=O)Cc2ccccc2)CC3)C; CC(C)CN(
    Cc1ccc(cc1)N2CCN(CC2)C(C)=O)[S](=O)(=O)C
    c3ccccc3    		 N-[4-(4-acetylpiperazin-1-yl)benzyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
    4618
    3SY
    CHEMBL3186112
    DB13526
    ZINC000000391843    		 3 C5 H12 O4 InChI=1S/C5H12O4/c6-1-5(2
    -7,3-8)4-9/h6-9H,1-4H2;
    WXZMFSXDPGVJKK-UHFFFAOYSA-N    		 OCC(CO)(CO)CO; C(C(CO)(CO)CO)O 2,2-bis(hydroxymethyl)propane-1,3-diol
    4619
    3SZ
    CHEMBL1089334
    ZINC000036382543    		 4 C19 H23 N3 O6 S2 InChI=1S/C19H23N3O6S2/c20
    -15-3-1-4-16(13-15)29(23,
    24)21-7-2-8-22(10-9-21)30
    (25,26)17-5-6-18-19(14-17
    )28-12-11-27-18/h1,3-6,13
    -14H,2,7-12,20H2;
    GMHIOMMKSMSRLY-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)
    c3ccc4c(c3)OCCO4)N; c1cc(cc(c1)S(=O)(=O)
    [N@]2CCC[N@](CC2)S(=O)(=O)c3ccc4c(c3)OCC
    O4)N; O=S(=O)(c1cc(N)ccc1)N2CCCN(CC2)S(=
    O)(=O)c3ccc4OCCOc4c3; Nc1cccc(c1)[S](=O)
    (=O)N2CCCN(CC2)[S](=O)(=O)c3ccc4OCCOc4c3    		 3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl}aniline
    4620
    3T0
    ZINC000095644665    		 2 C19 H16 Br N O3 S InChI=1S/C19H16BrNO3S/c1-
    12-3-5-13(6-4-12)11-21-18
    (22)17(25-19(21)23)10-14-
    9-15(20)7-8-16(14)24-2/h3
    -10H,11H2,1-2H3/b17-10-;
    AMLZLORVKZAHOH-YVLHZVERSA-N    		 Cc1ccc(cc1)CN2C(=O)/C(=C/c3cc(ccc3OC)Br)
    /SC2=O; COc1ccc(Br)cc1C=C2SC(=O)N(Cc3ccc
    (C)cc3)C2=O; Cc1ccc(cc1)CN2C(=O)C(=Cc3cc
    (ccc3OC)Br)SC2=O; COc1ccc(Br)cc1\C=C2/SC
    (=O)N(Cc3ccc(C)cc3)C2=O; O=C1S/C(C(=O)N1
    Cc2ccc(cc2)C)=C\c3cc(Br)ccc3OC    		 (5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione
    4621
    3T1
    CHEMBL2177558
    ZINC000000812932    		 4 C26 H23 Cl N2 O3 InChI=1S/C26H23ClN2O3/c1-
    32-23-14-17(11-18(27)26(2
    3)31)25-24-21(28-19-9-5-6
    -10-20(19)29-25)12-16(13-
    22(24)30)15-7-3-2-4-8-15/
    h2-11,14,16,25,28-29,31H,
    12-13H2,1H3/t16-,25-/m0/s
    1;
    OSQNVTKXOKFBHH-LMKMVOKYSA-N    		 COc1cc(cc(c1O)Cl)C2C3=C(CC(CC3=O)c4ccccc
    4)Nc5ccccc5N2; COc1cc(cc(Cl)c1O)[C@@H]2N
    c3ccccc3NC4=C2C(=O)C[C@H](C4)c5ccccc5; C
    lc1c(O)c(OC)cc(c1)C5Nc2ccccc2NC4=C5C(=O)
    CC(c3ccccc3)C4; COc1cc(cc(Cl)c1O)[CH]2Nc
    3ccccc3NC4=C2C(=O)C[CH](C4)c5ccccc5    		 (3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
    4622
    3T2
    CHEMBL3622724
    ZINC000263620426    		 1 C24 H36 O2 InChI=1S/C24H36O2/c1-17(2
    )13-14-23-21(11-8-12-22(2
    3)18(3)4)15-19(5)9-7-10-2
    0(6)16-24(25)26/h7,9-10,1
    5-18H,8,11-14H2,1-6H3,(H,
    25,26)/b10-7+,19-9-,20-16
    +,21-15+;
    FMJPOOLCNCUSEB-QBSSGBIUSA-N    		 O=C(O)\C=C(\C=C\C=C(/C=C1/C(=C(C(C)C)CCC
    1)CCC(C)C)C)C; CC(C)CCC\1=C(CCCC\1=C\C(C
    )=C/C=C/C(C)=C/C(O)=O)C(C)C; CC(C)CCC\1=
    C(CCC/C1=C\C(=C/C=C/C(=C/C(=O)O)/C)\C)C(
    C)C; CC(C)CCC1=C(CCCC1=CC(=CC=CC(=CC(=O)
    O)C)C)C(C)C; CC(C)CCC1=C(CCCC1=CC(C)=CC=
    CC(C)=CC(O)=O)C(C)C    		 (2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(propan-2-yl)cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid
    4623
    3T3    		 1 C24 H22 F N4 O3 Ru S4 InChI=1S/C17H8FN3O3.C6H12
    S3.CH4NS.Ru/c18-6-3-9-12-
    13(17(24)21-16(12)23)11-8
    -4-7(22)1-2-10(8)20-15(11
    )14(9)19-5-6;1-2-8-5-6-9-
    4-3-7-1;2-1-3;/h1-5H,(H3,
    19,20,21,22,23,24);1-6H2;
    2-3H,1H2;/q;;-1;+2/p-1;
    KMFJAEIVUNKAGT-UHFFFAOYSA-M    		 c1cc2c(cc1O)c3c4n2[Ru]56([N]7=C4C(=CC(=C
    7)F)C8=C3C(=O)NC8=O)([S]9CC[S]5CC[S]6CC9
    )[N]CS; N(|[Ru]|1|23(|S4CCS|1CCS|2CC4)|n
    5cc(F)cc6c5c7n3c8ccc(O)cc8c7c9C(=O)NC(=O
    )c69)CS; O=C1c3c(C(=O)N1)c2cc(F)cn9c2c5c
    3c4cc(O)ccc4n5[Ru]798(NCS)S6CCS8CCS7CC6    		 [(amino-kappaN)methanethiolato](3-fluoro-9-hydroxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium;
    (3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato)(1,4,7-trithiacyclodecan)ruthenium(II)-isothiocyanate;
    EM5
    4624
    3T4
    CHEMBL5288197
    ZINC000095920678    		 1 C17 H12 Cl N3 O6 InChI=1S/C17H12ClN3O6/c18
    -12-3-4-13(15(6-12)27-9-1
    6(22)23)17(24)20-8-10-1-2
    -11(7-19)14(5-10)21(25)26
    /h1-6H,8-9H2,(H,20,24)(H,
    22,23);
    VTRDVRBVJGKWET-UHFFFAOYSA-N    		 OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(C#N)c(c
    2)[N+]([O-])=O; c1cc(c(cc1CNC(=O)c2ccc(c
    c2OCC(=O)O)Cl)[N+](=O)[O-])C#N; O=C(c1c(
    OCC(=O)O)cc(Cl)cc1)NCc2ccc(C#N)c([N+]([O
    -])=O)c2    		 {5-chloro-2-[(4-cyano-3-nitrobenzyl)carbamoyl]phenoxy}acetic acid
    4625
    3T5
    CHEMBL1201302
    ZINC000003876071    		 1 C22 H30 F O8 P InChI=1S/C22H30FO8P/c1-12
    -8-16-15-5-4-13-9-14(24)6
    -7-19(13,2)21(15,23)17(25
    )10-20(16,3)22(12,27)18(2
    6)11-31-32(28,29)30/h6-7,
    9,12,15-17,25,27H,4-5,8,1
    0-11H2,1-3H3,(H2,28,29,30
    )/t12-,15+,16+,17+,19+,20
    +,21+,22+/m1/s1;
    VQODGRNSFPNSQE-CXSFZGCWSA-N    		 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=
    O)COP(=O)(O)O)O)C)O)F)C; O=P(O)(O)OCC(=O
    )C4(O)C3(C(C2CCC1=CC(=O)C=CC1(C)C2(F)C(O
    )C3)CC4C)C; C[C@@H]1C[C@H]2[C@@H]3CCC4=C
    C(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1
    (C(=O)COP(=O)(O)O)O)C)O)F)C; C[CH]1C[CH]
    2[CH]3CCC4=CC(=O)C=C[C]4(C)[C]3(F)[CH](O
    )C[C]2(C)[C]1(O)C(=O)CO[P](O)(O)=O; C[C@
    @H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)
    [C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O
    )CO[P](O)(O)=O    		 (11alpha,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate;
    Dexamethasone 21-phosphate
    4626
    3T7
    ZINC000223062370    		 1 C20 H24 N10 O7 S2 InChI=1S/C20H24N10O7S2/c2
    1-39(35,36)20-25-24-19(38
    -20)28(6-11-8-29(26-22-11
    )13-4-2-1-3-5-13)7-12-9-3
    0(27-23-12)18-17(34)16(33
    )15(32)14(10-31)37-18/h1-
    5,8-9,14-18,31-34H,6-7,10
    H2,(H2,21,35,36)/t14-,15-
    ,16+,17-,18-/m1/s1;
    LSGCOZZUFANMGB-UYTYNIKBSA-N    		 c1ccc(cc1)n2cc(nn2)CN(Cc3cn(nn3)C4C(C(C(
    C(O4)CO)O)O)O)c5nnc(s5)S(=O)(=O)N; c1ccc
    (cc1)n2cc(nn2)CN(Cc3cn(nn3)[C@H]4[C@@H](
    [C@H]([C@@H]([C@H](O4)CO)O)O)O)c5nnc(s5)
    S(=O)(=O)N; N[S](=O)(=O)c1sc(nn1)N(Cc2cn
    (nn2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[
    C@H]3O)Cc4cn(nn4)c5ccccc5; N[S](=O)(=O)c
    1sc(nn1)N(Cc2cn(nn2)[CH]3O[CH](CO)[CH](O
    )[CH](O)[CH]3O)Cc4cn(nn4)c5ccccc5; O=S(=
    O)(c1nnc(s1)N(Cc2nnn(c2)C3OC(CO)C(O)C(O)
    C3O)Cc5nnn(c4ccccc4)c5)N    		 2-({[1-(beta-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]methyl}[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino)-5-sulfamoyl-1,3,4-thiadiazole
    4627
    3T8
    CHEMBL1950037
    ZINC000082155288    		 1 C28 H29 Cl N4 O4 S InChI=1S/C28H29ClN4O4S/c1
    -30-26(34)18-4-6-20-23(15
    -18)37-13-8-17-16-24(38-2
    5(17)20)28(36)32(3)22-7-5
    -19(14-21(22)29)27(35)33-
    11-9-31(2)10-12-33/h4-7,1
    4-16H,8-13H2,1-3H3,(H,30,
    34);
    TVUWQOATJJJPPP-UHFFFAOYSA-N    		 CNC(=O)c1ccc-2c(c1)OCCc3c2sc(c3)C(=O)N(C
    )c4ccc(cc4Cl)C(=O)N5CCN(CC5)C; O=C(N1CCN
    (C)CC1)c2ccc(c(Cl)c2)N(C(=O)c4sc3c5ccc(C
    (=O)NC)cc5OCCc3c4)C; CNC(=O)c1ccc2c(OCCc
    3cc(sc23)C(=O)N(C)c4ccc(cc4Cl)C(=O)N5CCN
    (C)CC5)c1    		 N~2~-{2-chloro-4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-N~2~,N~8~-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide
    4628
    3T9
    ZINC000095921310    		 1 C19 H15 N3 O2 InChI=1S/C19H15N3O2/c1-24
    -17-11-13(7-10-16(17)23)1
    5-9-8-14-18(21-22-19(14)2
    0-15)12-5-3-2-4-6-12/h2-1
    1,23H,1H3,(H,20,21,22);
    CCYHSISZPCXEEF-UHFFFAOYSA-N    		 COc1cc(ccc1O)c2ccc3c([nH]nc3n2)c4ccccc4;
    n2c(ccc3c(c1ccccc1)nnc23)c4ccc(O)c(OC)c
    4    		 2-methoxy-4-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenol
    4629
    3TA
    CHEMBL1945804
    ZINC000082157359    		 1 C23 H25 Cl N6 S InChI=1S/C23H25ClN6S/c1-1
    4-19(9-15(12-25-14)5-4-8-
    30(2)3)28-23-26-13-16-10-
    21(31)27-20-11-17(24)6-7-
    18(20)22(16)29-23/h6-7,9,
    11-13H,4-5,8,10H2,1-3H3,(
    H,27,31)(H,26,28,29);
    MYVQSDVXBZNNLF-UHFFFAOYSA-N    		 CN(C)CCCc1cnc(C)c(Nc2ncc3CC(=S)Nc4cc(Cl)
    ccc4c3n2)c1; Clc4cc2c(c1nc(ncc1CC(=S)N2)
    Nc3cc(cnc3C)CCCN(C)C)cc4; Cc1c(cc(cn1)CC
    CN(C)C)Nc2ncc3c(n2)-c4ccc(cc4NC(=S)C3)Cl    		 9-chloro-2-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepine-6-thi one;
    MLN0905
    4630
    3TB
    ZINC000098208466    		 1 C24 H38 N7 O7 P InChI=1S/C24H38N7O7P/c25-
    19(12-15-6-2-1-3-7-15)23(
    34)30-17(14-38-39(35,36)3
    7)13-16-8-4-9-18(16)22(33
    )31-20(21(26)32)10-5-11-2
    9-24(27)28/h1-3,6-7,13,17
    -20H,4-5,8-12,14,25H2,(H2
    ,26,32)(H,30,34)(H,31,33)
    (H4,27,28,29)(H2,35,36,37
    )/b16-13+/t17-,18-,19+,20
    +/m1/s1;
    UFUNWHANDTZFCQ-BELXZNSDSA-N    		 c1ccc(cc1)CC(C(=O)NC(COP(=O)(O)O)C=C2CCC
    C2C(=O)NC(CCCNC(=N)N)C(=O)N)N; N[C@@H](C
    c1ccccc1)C(=O)N[C@@H](CO[P](O)(O)=O)\C=C
    \2CCC[C@H]\2C(=O)N[C@@H](CCCNC(N)=N)C(N)
    =O; [H]/N=C(\N)/NCCC[C@@H](C(=O)N)NC(=O)
    [C@@H]\1CCC/C1=C\[C@H](COP(=O)(O)O)NC(=O
    )[C@H](Cc2ccccc2)N; N[CH](Cc1ccccc1)C(=O
    )N[CH](CO[P](O)(O)=O)C=C2CCC[CH]2C(=O)N[
    CH](CCCNC(N)=N)C(N)=O; O=C(NC(C(=O)N)CCC
    NC(=[N@H])N)C2C(=C/C(NC(=O)C(N)Cc1ccccc1
    )COP(=O)(O)O)/CCC2    		 N-[(1E,2R)-1-[(2R)-2-{[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}cyclopentylidene]-3-(phosphonooxy)propan-2-yl]-L-phenylalaninamide
    4631
    3TC
    CHEMBL141
    DB00709
    ZINC000000012346    		 2 C8 H11 N3 O3 S InChI=1S/C8H11N3O3S/c9-5-
    1-2-11(8(13)10-5)6-4-15-7
    (3-12)14-6/h1-2,6-7,12H,3
    -4H2,(H2,9,10,13)/t6-,7+/
    m0/s1;
    JTEGQNOMFQHVDC-NKWVEPMBSA-N    		 C1C(OC(S1)CO)N2C=CC(=NC2=O)N; C1[C@H](O[
    C@H](S1)CO)N2C=CC(=NC2=O)N; NC1=NC(=O)N(
    C=C1)[CH]2CS[CH](CO)O2; NC1=NC(=O)N(C=C1
    )[C@@H]2CS[C@H](CO)O2; O=C1N=C(N)C=CN1C2
    OC(SC2)CO    		 4-AMINO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL]PYRIMIDIN-2(1H)-ONE;
    (-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE;
    LAMIVUDINE;
    EPIVIR
    4632
    3TD
    ZINC000064746411    		 0 C10 H15 N2 O9 P InChI=1S/C10H15N2O9P/c1-1
    2-9(15)4(2-11-10(12)16)8-
    7(14)6(13)5(21-8)3-20-22(
    17,18)19/h2,5-8,13-14H,3H
    2,1H3,(H,11,16)(H2,17,18,
    19)/t5-,6-,7-,8+/m1/s1;
    XBPGZENOIJPXSD-XUTVFYLZSA-N    		 CN1C(=O)NC=C([C@@H]2O[C@H](CO[P](O)(O)=O
    )[C@@H](O)[C@H]2O)C1=O; CN1C(=O)C(=CNC1=
    O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O
    )O)O)O; CN1C(=O)NC=C([CH]2O[CH](CO[P](O)
    (O)=O)[CH](O)[CH]2O)C1=O; O=C1NC=C(C(=O)
    N1C)C2OC(COP(=O)(O)O)C(O)C2O; CN1C(=O)C(
    =CNC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O    		 (1S)-1,4-anhydro-1-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol
    4633
    3TE
    CHEMBL3770903
    ZINC000000818861    		 2 C22 H20 N4 O S2 InChI=1S/C22H20N4OS2/c1-1
    4-10-15(2)25-22(24-14)28-
    13-20(27)26-21-23-12-18(2
    9-21)11-17-8-5-7-16-6-3-4
    -9-19(16)17/h3-10,12H,11,
    13H2,1-2H3,(H,23,26,27);
    MENNDDDTIIZDDN-UHFFFAOYSA-N    		 O=C(Nc1ncc(s1)Cc3c2ccccc2ccc3)CSc4nc(cc(
    n4)C)C; Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3
    cccc4c3cccc4)C; Cc1cc(C)nc(SCC(=O)Nc2sc(
    Cc3cccc4ccccc34)cn2)n1    		 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
    4634
    3TF
    ZINC000087529965    		 3 C43 H80 O10 InChI=1S/C43H80O10/c1-3-5
    -7-9-11-13-15-17-18-20-22
    -24-26-28-30-32-39(46)52-
    36(35-51-43-42(49)41(48)4
    0(47)37(33-44)53-43)34-50
    -38(45)31-29-27-25-23-21-
    19-16-14-12-10-8-6-4-2/h1
    3,15,36-37,40-44,47-49H,3
    -12,14,16-35H2,1-2H3/b15-
    13-/t36-,37-,40-,41+,42-,
    43+/m1/s1;
    FJAAFGBZVPKOCR-HBHGLPGMSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@
    @H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O
    )CCCCCCCCC/C=C\CCCCCC; CCCCCCCCCCCCCCCC(
    =O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCC
    CCCCCCC=CCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[
    CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
    )OC(=O)CCCCCCCCCC=CCCCCCC; CCCCCCCCCCCCC
    CCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](
    O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC\C=C/CC
    CCCC; O=C(OCC(OC(=O)CCCCCCCCC\C=C/CCCCCC
    )COC1OC(C(O)C(O)C1O)CO)CCCCCCCCCCCCCCC    		 (2S)-1-(alpha-D-glucopyranosyloxy)-3-(hexadecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate
    4635
    3TG
    CHEMBL4166126
    ZINC000095920840    		 2 C19 H18 N2 O InChI=1S/C19H18N2O/c22-18
    (14-21-12-11-20-15-21)13-
    19(16-7-3-1-4-8-16)17-9-5
    -2-6-10-17/h1-12,15,19H,1
    3-14H2;
    SRAWFXXOZVYZRX-UHFFFAOYSA-N    		 c1ccc(cc1)C(CC(=O)Cn2ccnc2)c3ccccc3; O=C
    (CC(c1ccccc1)c2ccccc2)Cn3ccnc3    		 1-(1H-imidazol-1-yl)-4,4-diphenylbutan-2-one
    4636
    3TH
    DB07066
    ZINC000034855090    		 1 C16 H12 Cl N3 O2 S InChI=1S/C16H12ClN3O2S/c1
    7-13-7-9-6-12(20-16(9)23-
    13)15(22)19-11-5-8-3-1-2-
    4-10(8)18-14(11)21/h1-4,6
    -7,11,20H,5H2,(H,18,21)(H
    ,19,22)/t11-/m1/s1;
    LJAHIGGEXIWVJG-LLVKDONJSA-N    		 c1ccc2c(c1)CC(C(=O)N2)NC(=O)c3cc4cc(sc4[
    nH]3)Cl; c1ccc2c(c1)C[C@H](C(=O)N2)NC(=O
    )c3cc4cc(sc4[nH]3)Cl; Clc1sc2[nH]c(cc2c1
    )C(=O)N[C@@H]3Cc4ccccc4NC3=O; Clc1sc2[nH
    ]c(cc2c1)C(=O)N[CH]3Cc4ccccc4NC3=O; Clc2
    sc1nc(cc1c2)C(=O)NC4C(=O)Nc3ccccc3C4    		 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
    4637
    3TI
    CHEMBL3191236
    ZINC000100248218    		 1 C17 H13 N O2 InChI=1S/C17H13NO2/c19-14
    -8-6-13(7-9-14)18-11-16-1
    5-4-2-1-3-12(15)5-10-17(1
    6)20/h1-11,19-20H/b18-11+;
    KPLUVIWNJYXFQT-WOJGMQOQSA-N    		 Oc3ccc(\N=C\c1c2c(ccc1O)cccc2)cc3; c1ccc
    2c(c1)ccc(c2C=Nc3ccc(cc3)O)O; Oc1ccc(cc1
    )N=Cc2c(O)ccc3ccccc23; c1ccc2c(c1)ccc(c2
    /C=N/c3ccc(cc3)O)O    		 1-{(E)-[(4-hydroxyphenyl)imino]methyl}naphthalen-2-ol
    4638
    3TJ
    CHEMBL411612
    ZINC000028656079    		 4 C9 H11 F N2 O2 S InChI=1S/C9H11FN2O2S/c1-2
    -12-6-11-15(13,14)9-5-7(1
    0)3-4-8(9)12/h3-5,11H,2,6
    H2,1H3;
    MALNTEMXARBOND-UHFFFAOYSA-N    		 CCN1CN[S](=O)(=O)c2cc(F)ccc12; Fc1ccc2c(
    c1)S(=O)(=O)NCN2CC; CCN1CNS(=O)(=O)c2c1c
    cc(c2)F    		 4-ethyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
    4639
    3TK
    CHEMBL3769988
    ZINC000000818843    		 1 C18 H18 N4 O S2 InChI=1S/C18H18N4OS2/c1-1
    2-8-13(2)21-18(20-12)24-1
    1-16(23)22-17-19-10-15(25
    -17)9-14-6-4-3-5-7-14/h3-
    8,10H,9,11H2,1-2H3,(H,19,
    22,23);
    LHMBJRUBDQYYSV-UHFFFAOYSA-N    		 Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3ccccc3)cn2)n1
    ; Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3ccccc3
    )C; O=C(Nc1ncc(s1)Cc2ccccc2)CSc3nc(cc(n3
    )C)C    		 N-(5-benzyl-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
    4640
    3TL
    CHEMBL449611
    ZINC000150340941    		 44 C50 H64 N6 O10 InChI=1S/C50H64N6O10/c1-3
    1(2)41(55-45(59)33(5)51-4
    9(63)65-29-37-23-15-9-16-
    24-37)47(61)53-39(27-35-1
    9-11-7-12-20-35)43(57)44(
    58)40(28-36-21-13-8-14-22
    -36)54-48(62)42(32(3)4)56
    -46(60)34(6)52-50(64)66-3
    0-38-25-17-10-18-26-38/h7
    -26,31-34,39-44,57-58H,27
    -30H2,1-6H3,(H,51,63)(H,5
    2,64)(H,53,61)(H,54,62)(H
    ,55,59)(H,56,60)/t33-,34-
    ,39-,40-,41-,42-,43+,44+/
    m0/s1;
    BJJPNOGMLLUCER-KUTQPOQPSA-N    		 CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2
    )NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)OCc3ccccc
    3)O)O)NC(=O)C(C)NC(=O)OCc4ccccc4; C[C@@H
    ](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc
    cc1)[C@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[
    C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OCc3ccccc
    3)O)O)NC(=O)OCc4ccccc4; CC(C)[C@H](NC(=O
    )[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C
    c2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc3ccccc
    3)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc4c
    cccc4)C(C)C; O=C(OCc1ccccc1)NC(C(=O)NC(C
    (=O)NC(Cc2ccccc2)C(O)C(O)C(NC(=O)C(NC(=O
    )C(NC(=O)OCc3ccccc3)C)C(C)C)Cc4ccccc4)C(
    C)C)C; CC(C)[CH](NC(=O)[CH](C)NC(=O)OCc1
    ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH](
    O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)[CH](C
    )NC(=O)OCc4ccccc4)C(C)C    		 benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate;
    TL-3, C2 symmetric inhibitor
    4641
    3TN
    ZINC000038377702    		 1 C24 H28 O4 InChI=1S/C24H28O4/c1-23(2
    )10-11-24(3,4)19-14-21(28
    -5)17(13-18(19)23)16-12-1
    5(6-8-20(16)25)7-9-22(26)
    27/h6-9,12-14,25H,10-11H2
    ,1-5H3,(H,26,27)/b9-7+;
    HEFCFLAGDDRJLE-VQHVLOKHSA-N    		 CC1(CCC(c2c1cc(c(c2)OC)c3cc(ccc3O)C=CC(=
    O)O)(C)C)C; COc1cc2c(cc1c3cc(C=CC(O)=O)c
    cc3O)C(C)(C)CCC2(C)C; CC1(CCC(c2c1cc(c(c
    2)OC)c3cc(ccc3O)\C=C\C(=O)O)(C)C)C; COc1
    cc2c(cc1c3cc(\C=C\C(O)=O)ccc3O)C(C)(C)CC
    C2(C)C; O=C(O)\C=C\c3cc(c1c(OC)cc2c(c1)C
    (CCC2(C)C)(C)C)c(O)cc3    		 (2E)-3-[4-HYDROXY-3-(3-METHOXY-5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)PHENYL]ACRYLIC ACID
    4642
    3TO
    CHEMBL569654
    ZINC000045260081    		 2 C20 H23 N3 O InChI=1S/C20H23N3O/c1-23(
    15-19-8-4-12-24-19)14-17-
    6-2-5-16(13-17)9-10-18-7-
    3-11-22-20(18)21/h2-8,11-
    13H,9-10,14-15H2,1H3,(H2,
    21,22);
    PGBSGPMEMSPFFE-UHFFFAOYSA-N    		 C[N@@](Cc1cccc(c1)CCc2cccnc2N)Cc3ccco3;
    CN(Cc1cccc(c1)CCc2cccnc2N)Cc3ccco3; CN(C
    c1occc1)Cc2cccc(CCc3cccnc3N)c2    		 3-[2-(3-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl)ethyl]pyridin-2-amine
    4643
    3TP
    CHEMBL374936
    DB07067
    ZINC000014948434    		 2 C17 H22 N4 O4 S InChI=1S/C17H22N4O4S/c1-1
    1(14(18)17(22)21-9-3-4-10
    -21)16-19-15(20-25-16)12-
    5-7-13(8-6-12)26(2,23)24/
    h5-8,11,14H,3-4,9-10,18H2
    ,1-2H3/t11-,14-/m0/s1;
    SQCDMTZMCHZYGO-FZMZJTMJSA-N    		 CC(c1nc(no1)c2ccc(cc2)S(=O)(=O)C)C(C(=O)
    N3CCCC3)N; C[C@H](c1nc(no1)c2ccc(cc2)S(=
    O)(=O)C)[C@@H](C(=O)N3CCCC3)N; O=C(N1CCC
    C1)C(N)C(c2nc(no2)c3ccc(cc3)S(=O)(=O)C)C
    ; C[C@@H]([C@H](N)C(=O)N1CCCC1)c2onc(n2)
    c3ccc(cc3)[S](C)(=O)=O; C[CH]([CH](N)C(=
    O)N1CCCC1)c2onc(n2)c3ccc(cc3)[S](C)(=O)=
    O    		 (2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE
    4644
    3TQ    		 2 C24 H29 N3 O3 S InChI=1S/C24H29N3O3S/c1-1
    7(2)16-27-11-8-21(9-12-27
    )31(29)20-5-3-18(4-6-20)1
    4-26-24(28)22-13-19-7-10-
    25-15-23(19)30-22/h3-7,10
    ,13,15,17,21H,8-9,11-12,1
    4,16H2,1-2H3,(H,26,28)/t3
    1-/m1/s1;
    CIUHVWRNTOWXDH-WJOKGBTCSA-N    		 CC(C)CN1CCC(CC1)S(=O)c2ccc(cc2)CNC(=O)c3
    cc4ccncc4o3; CC(C)CN1CCC(CC1)[S](=O)c2cc
    c(CNC(=O)c3oc4cnccc4c3)cc2; CC(C)CN1CCC(
    CC1)[S@](=O)c2ccc(CNC(=O)c3oc4cnccc4c3)c
    c2; O=S(c1ccc(cc1)CNC(=O)c3oc2cnccc2c3)C
    4CCN(CC(C)C)CC4    		 N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide
    4645
    3TR
    CHEMBL232801
    ZINC000016889962    		 44 C2 H4 N4 InChI=1S/C2H4N4/c3-2-4-1-
    5-6-2/h1H,(H3,3,4,5,6);
    KLSJWNVTNUYHDU-UHFFFAOYSA-N    		 c1[nH]nc(n1)N; Nc1n[nH]cn1; n1c(nnc1)N 3-AMINO-1,2,4-TRIAZOLE;
    AMITROLE
    4646
    3TS
    ZINC000098208467    		 0 C30 H50 Cl N5 O14 InChI=1S/C30H50ClN5O14/c3
    1-11-3-1-10(2-4-11)9-44-2
    5-15(7-37)46-29(18(36)22(
    25)42)48-24-13(34)5-12(33
    )19(39)27(24)50-30-23(43)
    26(16(8-38)47-30)49-28-17
    (35)21(41)20(40)14(6-32)4
    5-28/h1-4,12-30,37-43H,5-
    9,32-36H2/t12-,13+,14+,15
    -,16-,17-,18-,19+,20-,21-
    ,22-,23-,24-,25-,26-,27-,
    28-,29-,30+/m1/s1;
    OUULYOBVYWOPRB-JCNXQQRHSA-N    		 c1cc(ccc1CO[C@@H]2[C@H](O[C@@H]([C@@H]([
    C@H]2O)N)O[C@@H]3[C@H](C[C@H]([C@@H]([C@
    H]3O[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O[C@
    @H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CN)O)O
    )N)O)O)N)N)CO)Cl; Clc1ccc(cc1)COC2C(O)C(
    N)C(OC2CO)OC5C(N)CC(N)C(O)C5OC4OC(C(OC3O
    C(CN)C(O)C(O)C3N)C4O)CO; c1cc(ccc1COC2C(
    OC(C(C2O)N)OC3C(CC(C(C3OC4C(C(C(O4)CO)OC
    5C(C(C(C(O5)CN)O)O)N)O)O)N)N)CO)Cl; NC[C
    H]1O[CH](O[CH]2[CH](O)[CH](O[CH]2CO)O[CH
    ]3[CH](O)[CH](N)C[CH](N)[CH]3O[CH]4O[CH]
    (CO)[CH](OCc5ccc(Cl)cc5)[CH](O)[CH]4N)[C
    H](N)[CH](O)[CH]1O; NC[C@@H]1O[C@H](O[C@
    H]2[C@@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3[C
    @@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C
    @H](CO)[C@@H](OCc5ccc(Cl)cc5)[C@H](O)[C@
    H]4N)[C@H](N)[C@@H](O)[C@@H]1O    		 (2S,3S,4R,5R,6R)-2-(aminomethyl)-5-azanyl-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(azanyl)-2-[(2S,3R,4R,5S,6R)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl]oxy-6-oxidanyl-cyclohexyl]oxy-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxane-3,4-diol
    4647
    3TT
    ZINC000098208468    		 1 C8 H15 N4 O11 P3 S InChI=1S/C8H15N4O11P3S/c9
    -5-1-2-12(8(13)10-5)6-4-2
    7-7(22-6)3-21-26(19,20)23
    -25(17,18)11-24(14,15)16/
    h1-2,6-7H,3-4H2,(H,19,20)
    (H2,9,10,13)(H4,11,14,15,
    16,17,18)/t6-,7+/m0/s1;
    KGYPGPIERPVYLF-NKWVEPMBSA-N    		 NC1=NC(=O)N(C=C1)[CH]2CS[CH](CO[P](O)(=O
    )O[P](O)(=O)N[P](O)(O)=O)O2; C1C(OC(S1)C
    OP(=O)(O)OP(=O)(NP(=O)(O)O)O)N2C=CC(=NC2
    =O)N; NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO
    [P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2; C1
    [C@H](O[C@H](S1)COP(=O)(O)OP(=O)(NP(=O)(
    O)O)O)N2C=CC(=NC2=O)N    		 [[[[(2R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid
    4648
    3TU
    CHEMBL1738740
    ZINC000066165938    		 1 C24 H21 N5 O6 S InChI=1S/C24H21N5O6S/c25-
    24-27-20(32)19-18-11(2-1-
    3-16(18)36-21(19)28-24)9-
    26-13-4-5-14-12(8-13)10-2
    9(22(14)33)15(23(34)35)6-
    7-17(30)31/h1-5,8,15,26H,
    6-7,9-10H2,(H,30,31)(H,34
    ,35)(H3,25,27,28,32)/t15-
    /m0/s1;
    QPDXRVRRCIFNSL-HNNXBMFYSA-N    		 NC1=Nc2sc3cccc(CNc4ccc5c(CN([CH](CCC(O)=
    O)C(O)=O)C5=O)c4)c3c2C(=O)N1; NC1=Nc2sc3
    cccc(CNc4ccc5c(CN([C@@H](CCC(O)=O)C(O)=O
    )C5=O)c4)c3c2C(=O)N1; c1cc(c2c(c1)sc3c2C
    (=O)NC(=N3)N)CNc4ccc5c(c4)CN(C5=O)[C@@H]
    (CCC(=O)O)C(=O)O; O=C(O)C(N5C(=O)c1c(cc(
    cc1)NCc4c2c(sc3N=C(NC(=O)c23)N)ccc4)C5)C
    CC(=O)O; c1cc(c2c(c1)sc3c2C(=O)NC(=N3)N)
    CNc4ccc5c(c4)CN(C5=O)C(CCC(=O)O)C(=O)O    		 (2S)-2-(5-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid
    4649
    3TV
    CHEMBL2333418
    ZINC000095589548    		 14 C9 H9 F4 N O2 S2 InChI=1S/C9H9F4NO2S2/c1-2
    -3-17-8-4(10)6(12)9(18(14
    ,15)16)7(13)5(8)11/h2-3H2
    ,1H3,(H2,14,15,16);
    LKPIFWBRFVJTMY-UHFFFAOYSA-N    		 CCCSc1c(c(c(c(c1F)F)S(=O)(=O)N)F)F; CCCS
    c1c(F)c(F)c(c(F)c1F)[S](N)(=O)=O; O=S(=O
    )(c1c(F)c(F)c(SCCC)c(F)c1F)N    		 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide
    4650
    3TW
    CHEMBL3798149
    ZINC000221805387    		 2 C20 H18 N4 O3 InChI=1S/C20H18N4O3/c1-26
    -10-11-27-17-7-9-18-14(12
    -17)2-8-19(21-18)20-13-24
    (23-22-20)15-3-5-16(25)6-
    4-15/h2-9,12-13,25H,10-11
    H2,1H3;
    RDMXBXKUWXFIGH-UHFFFAOYSA-N    		 n2nn(c1ccc(O)cc1)cc2c3nc4c(cc3)cc(OCCOC)
    cc4; COCCOc1ccc2c(c1)ccc(n2)c3cn(nn3)c4c
    cc(cc4)O; COCCOc1ccc2nc(ccc2c1)c3cn(nn3)
    c4ccc(O)cc4    		 4-{4-[6-(2-methoxyethoxy)quinolin-2-yl]-1H-1,2,3-triazol-1-yl}phenol
    4651
    3TX
    CHEMBL3953102
    ZINC000221805312    		 12 C17 H12 N4 O InChI=1S/C17H12N4O/c22-14
    -8-6-13(7-9-14)21-11-17(1
    9-20-21)16-10-5-12-3-1-2-
    4-15(12)18-16/h1-11,22H;
    QSDNOMVFORBNKO-UHFFFAOYSA-N    		 n2nn(c1ccc(O)cc1)cc2c3nc4c(cc3)cccc4; c1
    ccc2c(c1)ccc(n2)c3cn(nn3)c4ccc(cc4)O; Oc
    1ccc(cc1)n2cc(nn2)c3ccc4ccccc4n3    		 4-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]phenol
    4652
    3TY
    ZINC000058638490    		 0 C16 H17 N3 O4 InChI=1S/C16H17N3O4/c17-1
    2(16(22)23)6-11-7-13(15(2
    1)8-14(11)20)19-18-9-10-4
    -2-1-3-5-10/h1-5,7-8,12,1
    8,21H,6,9,17H2,(H,22,23)/
    b19-13+/t12-/m0/s1;
    NERVXQLOUNZHAC-NHLWYUBBSA-N    		 N[CH](CC1=CC(=NNCc2ccccc2)C(=CC1=O)O)C(O
    )=O; O=C2C=C(O)/C(=N/NCc1ccccc1)C=C2CC(C
    (=O)O)N; N[C@@H](CC1=CC(=N\NCc2ccccc2)/C
    (=CC1=O)O)C(O)=O; c1ccc(cc1)CNN=C2C=C(C(
    =O)C=C2O)CC(C(=O)O)N; c1ccc(cc1)CN/N=C/2
    \C=C(C(=O)C=C2O)C[C@@H](C(=O)O)N    		 3-[(3E)-3-(BENZYLHYDRAZONO)-4-HYDROXY-6-OXOCYCLOHEXA-1,4-DIEN-1-YL]-L-ALANINE
    4653
    3TZ
    CHEMBL1738741
    ZINC000066167057    		 1 C23 H21 N5 O6 S InChI=1S/C23H21N5O6S/c24-
    23-27-20(32)18-17-12(2-1-
    3-15(17)35-21(18)28-23)10
    -25-13-6-4-11(5-7-13)19(3
    1)26-14(22(33)34)8-9-16(2
    9)30/h1-7,14,25H,8-10H2,(
    H,26,31)(H,29,30)(H,33,34
    )(H3,24,27,28,32)/t14-/m0
    /s1;
    GLRZVZIDWYADTN-AWEZNQCLSA-N    		 O=C(O)C(NC(=O)c1ccc(cc1)NCc4c2c(sc3N=C(N
    C(=O)c23)N)ccc4)CCC(=O)O; c1cc(c2c(c1)sc
    3c2C(=O)NC(=N3)N)CNc4ccc(cc4)C(=O)N[C@@H
    ](CCC(=O)O)C(=O)O; NC1=Nc2sc3cccc(CNc4cc
    c(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O)c3c2C(=
    O)N1; NC1=Nc2sc3cccc(CNc4ccc(cc4)C(=O)N[
    C@@H](CCC(O)=O)C(O)=O)c3c2C(=O)N1; c1cc(
    c2c(c1)sc3c2C(=O)NC(=N3)N)CNc4ccc(cc4)C(
    =O)NC(CCC(=O)O)C(=O)O    		 N-[(4-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid
    4654
    3U0    		 0 C10 H13 N3 O2 InChI=1S/C10H13N3O2/c11-1
    0(12)13-6-8-3-1-7(2-4-8)5
    -9(14)15/h1-4H,5-6H2,(H,1
    4,15)(H4,11,12,13);
    VRFIQGHKZCJHDG-UHFFFAOYSA-N    		 c1cc(ccc1CC(=O)O)CNC(=N)N; [H]/N=C(\N)/N
    Cc1ccc(cc1)CC(=O)O; NC(=N)NCc1ccc(CC(O)=
    O)cc1    		 2-[4-(carbamimidamidomethyl)phenyl]ethanoic acid;
    2-[4-[(diaminomethylideneamino)methyl]phenyl]acetic acid
    4655
    3U1
    CHEMBL3393706
    ZINC000150136037    		 1 C24 H21 F2 N5 O InChI=1S/C24H21F2N5O/c25-
    16-2-1-3-17(26)22(16)14-4
    -5-18-15(10-14)23(31-30-1
    8)19-11-28-13-21(29-19)32
    -20-12-27-9-8-24(20)6-7-2
    4/h1-5,10-11,13,20,27H,6-
    9,12H2,(H,30,31)/t20-/m0/
    s1;
    FCGLYPSBPNFQRF-FQEVSTJZSA-N    		 c1cc(c(c(c1)F)c2ccc3c(c2)c(n[nH]3)c4cncc
    (n4)O[C@H]5CNCCC56CC6)F; Fc6cccc(F)c6c1c
    c2c(cc1)nnc2c5nc(OC4C3(CC3)CCNC4)cnc5; F
    c1cccc(F)c1c2ccc3[nH]nc(c4cncc(O[CH]5CNC
    CC56CC6)n4)c3c2; Fc1cccc(F)c1c2ccc3[nH]n
    c(c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2; c1cc
    (c(c(c1)F)c2ccc3c(c2)c(n[nH]3)c4cncc(n4)
    OC5CNCCC56CC6)F    		 3-{6-[(4R)-6-azaspiro[2.5]oct-4-yloxy]pyrazin-2-yl}-5-(2,6-difluorophenyl)-1H-indazole
    4656
    3U2
    ZINC000263620718    		 3 C14 H19 N O4 InChI=1S/C14H19NO4/c1-8-1
    0(7-11(16)13(18)12(8)17)1
    5-14(19)9-5-3-2-4-6-9/h2-
    6,8,10-13,16-18H,7H2,1H3,
    (H,15,19)/t8-,10+,11-,12-
    ,13+/m1/s1;
    LSIKOCGDCMQNSQ-GIVNFFOOSA-N    		 C[C@@H]1[C@H](C[C@H]([C@@H]([C@@H]1O)O)O
    )NC(=O)c2ccccc2; C[CH]1[CH](O)[CH](O)[CH
    ](O)C[CH]1NC(=O)c2ccccc2; C[C@H]1[C@@H](
    O)[C@@H](O)[C@H](O)C[C@@H]1NC(=O)c2ccccc
    2; CC1C(CC(C(C1O)O)O)NC(=O)c2ccccc2; O=C
    (NC1C(C(O)C(O)C(O)C1)C)c2ccccc2    		 N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]benzamide
    4657
    3U3
    ZINC000263620643    		 4 C9 H17 N O4 InChI=1S/C9H17NO4/c1-4-6(
    10-5(2)11)3-7(12)9(14)8(4
    )13/h4,6-9,12-14H,3H2,1-2
    H3,(H,10,11)/t4-,6+,7-,8-
    ,9+/m1/s1;
    KFWZFLHIHNMMRU-ACWCSBLCSA-N    		 C[C@H]1[C@@H](O)[C@@H](O)[C@H](O)C[C@@H]
    1NC(C)=O; C[CH]1[CH](O)[CH](O)[CH](O)C[C
    H]1NC(C)=O; CC1C(CC(C(C1O)O)O)NC(=O)C; C
    [C@@H]1[C@H](C[C@H]([C@@H]([C@@H]1O)O)O)
    NC(=O)C; O=C(NC1C(C(O)C(O)C(O)C1)C)C    		 N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]acetamide
    4658
    3U4
    CHEMBL114383
    ZINC000000164451    		 3 C7 H5 F O2 InChI=1S/C7H5FO2/c8-6-4-2
    -1-3-5(6)7(9)10/h1-4H,(H,
    9,10);
    NSTREUWFTAOOKS-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)O)F; Fc1ccccc1C(=O)O; OC
    (=O)c1ccccc1F    		 2-fluorobenzoic acid
    4659
    3U5
    CHEMBL3394059
    ZINC000215992697    		 1 C19 H13 N5 S InChI=1S/C19H13N5S/c20-19
    -22-10-17(25-19)12-5-6-16
    -14(8-12)18(24-23-16)13-7
    -11-3-1-2-4-15(11)21-9-13
    /h1-10H,(H2,20,22)(H,23,2
    4);
    GQCHSJRNLCGUAC-UHFFFAOYSA-N    		 Nc1sc(cn1)c2ccc3n[nH]c(c4cnc5ccccc5c4)c3
    c2; c1ccc2c(c1)cc(cn2)c3c4cc(ccc4n[nH]3)
    c5cnc(s5)N; n1cc(sc1N)c5cc4c(c2cc3ccccc3
    nc2)nnc4cc5    		 5-[3-(quinolin-3-yl)-2H-indazol-5-yl]-1,3-thiazol-2-amine
    4660
    3U6
    CHEMBL3394069
    ZINC000204769688    		 1 C20 H20 N6 S InChI=1S/C20H20N6S/c21-20
    -26-25-19(27-20)12-8-9-16
    -14(10-12)15(11-22-16)17-
    6-3-7-18(24-17)23-13-4-1-
    2-5-13/h3,6-11,13,22H,1-2
    ,4-5H2,(H2,21,26)(H,23,24
    );
    LYSVYDGAEVIKAF-UHFFFAOYSA-N    		 Nc1sc(nn1)c2ccc3[nH]cc(c4cccc(NC5CCCC5)n
    4)c3c2; n1nc(sc1c2cc3c(cc2)ncc3c5nc(NC4C
    CCC4)ccc5)N; c1cc(nc(c1)NC2CCCC2)c3c[nH]
    c4c3cc(cc4)c5nnc(s5)N    		 6-[5-(5-amino-1,3,4-thiadiazol-2-yl)-1H-indol-3-yl]-N-cyclopentylpyridin-2-amine
    4661
    3U7
    ZINC000263620701    		 4 C16 H16 Cl2 N2 O4 InChI=1S/C16H16Cl2N2O4/c1
    7-15-10(11(21)4-6-13-19-7
    -8-20-13)3-5-12(16(15)18)
    24-9-1-2-14(22)23/h3,5,7-
    8H,1-2,4,6,9H2,(H,19,20)(
    H,22,23);
    LHJXZHKKMFVTIF-UHFFFAOYSA-N    		 c1cc(c(c(c1C(=O)CCc2[nH]ccn2)Cl)Cl)OCCCC
    (=O)O; O=C(c1ccc(OCCCC(=O)O)c(Cl)c1Cl)CC
    c2nccn2; OC(=O)CCCOc1ccc(C(=O)CCc2[nH]cc
    n2)c(Cl)c1Cl    		 4-{2,3-dichloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid
    4662
    3U8
    ZINC000263621295    		 3 C16 H17 Cl N2 O4 InChI=1S/C16H17ClN2O4/c17
    -12-10-11(13(20)4-6-15-18
    -7-8-19-15)3-5-14(12)23-9
    -1-2-16(21)22/h3,5,7-8,10
    H,1-2,4,6,9H2,(H,18,19)(H
    ,21,22);
    YQQKFBDTNKJUPT-UHFFFAOYSA-N    		 c1cc(c(cc1C(=O)CCc2[nH]ccn2)Cl)OCCCC(=O)
    O; O=C(c1ccc(OCCCC(=O)O)c(Cl)c1)CCc2nccn
    2; OC(=O)CCCOc1ccc(cc1Cl)C(=O)CCc2[nH]cc
    n2    		 4-{2-chloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid
    4663
    3U9
    CHEMBL3286808
    ZINC000098208469    		 4 C17 H18 F N5 O2 InChI=1S/C17H18FN5O2/c1-1
    0(13-7-12(18)4-5-15(13)24
    -3)25-16-6-11(8-20-17(16)
    19)14-9-21-22-23(14)2/h4-
    10H,1-3H3,(H2,19,20)/t10-
    /m1/s1;
    GXUFIECYEKHMLD-SNVBAGLBSA-N    		 C[C@H](c1cc(ccc1OC)F)Oc2cc(cnc2N)c3cnnn3
    C; Fc1cc(c(OC)cc1)C(Oc2cc(cnc2N)c3cnnn3C
    )C; COc1ccc(F)cc1[CH](C)Oc2cc(cnc2N)c3cn
    nn3C; COc1ccc(F)cc1[C@@H](C)Oc2cc(cnc2N)
    c3cnnn3C; CC(c1cc(ccc1OC)F)Oc2cc(cnc2N)c
    3cnnn3C    		 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]-5-(1-methyl-1H-1,2,3-triazol-5-yl)pyridin-2-amine
    4664
    3UA
    CHEMBL4637799
    ZINC000222802935    		 3 C15 H20 F4 N2 O15 P2 InChI=1S/C15H20F4N2O15P2/
    c16-14(17)10(5(23)3-22)34
    -12(15(14,18)19)35-38(30,
    31)36-37(28,29)32-4-6-8(2
    5)9(26)11(33-6)21-2-1-7(2
    4)20-13(21)27/h1-2,5-6,8-
    12,22-23,25-26H,3-4H2,(H,
    28,29)(H,30,31)(H,20,24,2
    7)/t5-,6-,8-,9-,10+,11-,1
    2-/m1/s1;
    QGSSIXQRPAELEQ-UMEAPJPCSA-N    		 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@
    H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3C(C([C@
    @H](O3)[C@@H](CO)O)(F)F)(F)F)O)O; OC[CH]
    (O)[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[C
    H]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)C
    (F)(F)C1(F)F; C1=CN(C(=O)NC1=O)C2C(C(C(O
    2)COP(=O)(O)OP(=O)(O)OC3C(C(C(O3)C(CO)O)
    (F)F)(F)F)O)O; OC[C@@H](O)[C@@H]1O[C@H](
    O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@
    H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(F)(F)C1(
    F)F; O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=
    O)(OP(=O)(OC3OC(C(F)(F)C3(F)F)C(O)CO)O)O
    4665
    3UB    		 1 C13 H20 N O5 P InChI=1S/C13H20NO5P/c1-10
    (2)19-20(16,17)11(3)14-13
    (15)18-9-12-7-5-4-6-8-12/
    h4-8,10-11H,9H2,1-3H3,(H,
    14,15)(H,16,17)/t11-/m1/s
    1;
    DRLKMEFBZYZZJV-LLVKDONJSA-N    		 CC(C)OP(=O)(C(C)NC(=O)OCc1ccccc1)O; CC(C
    )O[P](O)(=O)[C@H](C)NC(=O)OCc1ccccc1; O=
    P(OC(C)C)(O)C(NC(=O)OCc1ccccc1)C; C[C@H]
    (NC(=O)OCc1ccccc1)[P@](=O)(O)OC(C)C; CC(
    C)O[P](O)(=O)[CH](C)NC(=O)OCc1ccccc1    		 propan-2-yl hydrogen (S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}ethyl]phosphonate
    4666
    3UC
    ZINC000222803019    		 3 C15 H20 F4 N2 O15 P2 InChI=1S/C15H20F4N2O15P2/
    c16-14(17)10(26)5(3-22)34
    -12(15(14,18)19)35-38(30,
    31)36-37(28,29)32-4-6-8(2
    4)9(25)11(33-6)21-2-1-7(2
    3)20-13(21)27/h1-2,5-6,8-
    12,22,24-26H,3-4H2,(H,28,
    29)(H,30,31)(H,20,23,27)/
    t5-,6-,8-,9-,10+,11-,12-/
    m1/s1;
    MUYRTPUNBLMMOR-UMEAPJPCSA-N    		 OC[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[
    C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)N
    C3=O)C(F)(F)C(F)(F)[C@H]1O; OC[CH]1O[CH]
    (O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH]
    (O)[CH]2O)N3C=CC(=O)NC3=O)C(F)(F)C(F)(F)
    [CH]1O; O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)CO
    P(=O)(OP(=O)(OC3OC(C(O)C(F)(F)C3(F)F)CO)
    O)O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)
    (O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)(F)F)(F)F
    )O)O; C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@
    H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3C
    (C([C@H]([C@H](O3)CO)O)(F)F)(F)F)O)O
    4667
    3UD
    CHEMBL3407575
    ZINC000217119114    		 1 C37 H41 Cl2 F N2 O7 S InChI=1S/C37H41Cl2FN2O7S/
    c1-36(2,3)50(47,48)20-30(
    21-9-10-21)42-33(23-11-14
    -28(39)29(40)16-23)27(22-
    7-6-8-24(38)15-22)18-37(4
    ,35(42)46)19-32(43)41-25-
    12-13-26(34(44)45)31(17-2
    5)49-5/h6-8,11-17,21,27,3
    0,33H,9-10,18-20H2,1-5H3,
    (H,41,43)(H,44,45)/t27-,3
    0-,33-,37-/m1/s1;
    QGOICCMBEDDFCI-NXQGQTBASA-N    		 C[C@@]1(C[C@@H]([C@H](N(C1=O)[C@H](CS(=O
    )(=O)C(C)(C)C)C2CC2)c3ccc(c(c3)F)Cl)c4cc
    cc(c4)Cl)CC(=O)Nc5ccc(c(c5)OC)C(=O)O; CO
    c1cc(NC(=O)C[C@@]2(C)C[C@@H]([C@H](N([C@
    H](C[S](=O)(=O)C(C)(C)C)C3CC3)C2=O)c4ccc
    (Cl)c(F)c4)c5cccc(Cl)c5)ccc1C(O)=O; O=C(
    O)c1ccc(cc1OC)NC(=O)CC5(C(=O)N(C(CS(=O)(
    =O)C(C)(C)C)C2CC2)C(c3ccc(Cl)c(F)c3)C(c4
    cccc(Cl)c4)C5)C; COc1cc(NC(=O)C[C]2(C)C[
    CH]([CH](N([CH](C[S](=O)(=O)C(C)(C)C)C3C
    C3)C2=O)c4ccc(Cl)c(F)c4)c5cccc(Cl)c5)ccc
    1C(O)=O; CC1(CC(C(N(C1=O)C(CS(=O)(=O)C(C
    )(C)C)C2CC2)c3ccc(c(c3)F)Cl)c4cccc(c4)Cl
    )CC(=O)Nc5ccc(c(c5)OC)C(=O)O    		 4-({[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl}amino)-2-methoxybenzoic acid
    4668
    3UE
    ZINC000019759080    		 4 C25 H25 N3 O3 InChI=1S/C25H25N3O3/c1-19
    -18-22(12-13-23(19)28(30)
    31)25(29)27-16-14-26(15-1
    7-27)24(20-8-4-2-5-9-20)2
    1-10-6-3-7-11-21/h2-13,18
    ,24H,14-17H2,1H3;
    FJZPDGSOVGNVJO-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc(cc1C)C(=O)N4CCN(C(c2cc
    ccc2)c3ccccc3)CC4; Cc1cc(ccc1[N+](=O)[O-
    ])C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4; Cc
    1cc(ccc1[N+]([O-])=O)C(=O)N2CCN(CC2)C(c3
    ccccc3)c4ccccc4    		 [4-(diphenylmethyl)piperazin-1-yl](3-methyl-4-nitrophenyl)methanone
    4669
    3UF
    CHEMBL106848
    ZINC000005570041    		 2 C8 H11 N O3 S2 InChI=1S/C8H11NO3S2/c9-14
    (11,12)8-3-1-7(2-4-8)13-6
    -5-10/h1-4,10H,5-6H2,(H2,
    9,11,12);
    LTXDVFFEVZJDGT-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(SCCO)cc1; c1cc(ccc1SCC
    O)S(=O)(=O)N; O=S(=O)(c1ccc(SCCO)cc1)N    		 4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
    4670
    3UG
    CHEMBL3797893
    ZINC000263621146    		 2 C11 H12 F4 N2 O2 S InChI=1S/C11H12F4N2O2S/c1
    2-6-8(14)11(20(16,18)19)9
    (15)7(13)10(6)17-4-2-1-3-
    5-17/h1-5H2,(H2,16,18,19);
    VVFJHOCIYNHEFY-UHFFFAOYSA-N    		 C1CCN(CC1)c2c(c(c(c(c2F)F)S(=O)(=O)N)F)F
    ; N[S](=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c
    1F; O=S(=O)(N)c1c(F)c(F)c(c(F)c1F)N2CCCC
    C2    		 2,3,5,6-tetrafluoro-4-(piperidin-1-yl)benzenesulfonamide
    4671
    3UH
    ZINC000263621259    		 1 C22 H18 N2 O6 InChI=1S/C22H18N2O6/c25-2
    1(26)14-30-20-10-9-17(16-
    6-2-1-3-7-16)12-19(20)22(
    27)23-13-15-5-4-8-18(11-1
    5)24(28)29/h1-12H,13-14H2
    ,(H,23,27)(H,25,26);
    YDJQSGAIAXGWHG-UHFFFAOYSA-N    		 OC(=O)COc1ccc(cc1C(=O)NCc2cccc(c2)[N+]([
    O-])=O)c3ccccc3; [O-][N+](=O)c1cccc(c1)C
    NC(=O)c2cc(ccc2OCC(=O)O)c3ccccc3; c1ccc(
    cc1)c2ccc(c(c2)C(=O)NCc3cccc(c3)[N+](=O)
    [O-])OCC(=O)O    		 ({3-[(3-nitrobenzyl)carbamoyl]biphenyl-4-yl}oxy)acetic acid
    4672
    3UI    		 1 C21 H23 Cl F3 N3 O4 S InChI=1S/C21H23ClF3N3O4S/
    c1-2-33(30,31)19-4-3-16(2
    2)9-15(19)13-27-20(29)14-
    10-17(28-7-5-26-6-8-28)12
    -18(11-14)32-21(23,24)25/
    h3-4,9-12,26H,2,5-8,13H2,
    1H3,(H,27,29);
    FNPFZOPPAGELAN-UHFFFAOYSA-N    		 CCS(=O)(=O)c1ccc(cc1CNC(=O)c2cc(cc(c2)OC
    (F)(F)F)N3CCNCC3)Cl; CC[S](=O)(=O)c1ccc(
    Cl)cc1CNC(=O)c2cc(OC(F)(F)F)cc(c2)N3CCNC
    C3    		 N-[(5-chloranyl-2-ethylsulfonyl-phenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyloxy)benzamide
    4673
    3UJ
    CHEMBL3414623
    ZINC000231558920    		 1 C36 H42 N6 O InChI=1S/C36H42N6O/c1-28-
    27-42(34-11-4-2-9-32(28)3
    4)22-19-40-17-20-41(21-18
    -40)35-12-5-3-10-33(35)30
    -23-29(26-37)24-31(25-30)
    36(43)38-13-8-16-39-14-6-
    7-15-39/h2-5,9-12,23-25,2
    7H,6-8,13-22H2,1H3,(H,38,
    43);
    PNYRDVBFYVDJJI-UHFFFAOYSA-N    		 Cc1cn(CCN2CCN(CC2)c3ccccc3c4cc(cc(c4)C(=
    O)NCCCN5CCCC5)C#N)c6ccccc16; Cc1cn(c2c1c
    ccc2)CCN3CCN(CC3)c4ccccc4c5cc(cc(c5)C(=O
    )NCCCN6CCCC6)C#N; N#Cc2cc(cc(C(=O)NCCCN1
    CCCC1)c2)c6ccccc6N5CCN(CCn4c3ccccc3c(c4)
    C)CC5    		 5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}-N-[3-(pyrrolidin-1-yl)propyl]biphenyl-3-carboxamide
    4674
    3UK
    ZINC000263621251    		 9 C17 H19 N6 O8 P InChI=1S/C17H19N6O8P/c18-
    9-4-2-1-3-8(9)17(26)31-32
    (27,28)29-5-10-12(24)13(2
    5)16(30-10)23-7-22-11-14(
    19)20-6-21-15(11)23/h1-4,
    6-7,10,12-13,16,24-25H,5,
    18H2,(H,27,28)(H2,19,20,2
    1)/t10-,12-,13-,16-/m1/s1;
    XZXXWUQOHYJTTC-XNIJJKJLSA-N    		 O=P(OC(=O)c1ccccc1N)(O)OCC4OC(n3cnc2c(nc
    nc23)N)C(O)C4O; Nc1ccccc1C(=O)O[P](O)(=O
    )OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)nc
    nc34; c1ccc(c(c1)C(=O)OP(=O)(O)OCC2C(C(C
    (O2)n3cnc4c3ncnc4N)O)O)N; c1ccc(c(c1)C(=
    O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O
    2)n3cnc4c3ncnc4N)O)O)N; Nc1ccccc1C(=O)O[
    P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O
    )n3cnc4c(N)ncnc34    		 5'-O-[(S)-[(2-aminobenzoyl)oxy](hydroxy)phosphoryl]adenosine
    4675
    3UL
    CHEMBL4064277
    ZINC000000150552    		 1 C18 H18 F3 N3 O InChI=1S/C18H18F3N3O/c19-
    18(20,21)14-4-5-16(24-10-
    2-1-3-11-24)15(12-14)23-1
    7(25)13-6-8-22-9-7-13/h4-
    9,12H,1-3,10-11H2,(H,23,2
    5);
    DWFGGOFPIISJIT-UHFFFAOYSA-N    		 c1cc(c(cc1C(F)(F)F)NC(=O)c2ccncc2)N3CCCC
    C3; FC(F)(F)c1cc(c(cc1)N2CCCCC2)NC(=O)c3
    ccncc3; FC(F)(F)c1ccc(N2CCCCC2)c(NC(=O)c
    3ccncc3)c1    		 N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]-4-pyridinecarboxamide
    4676
    3UM
    ZINC000263620843    		 2 C20 H30 O4 InChI=1S/C20H30O4/c1-5-13
    -7-8-15-14(12(13)2)11-16(
    21)20(24)18(15,3)9-6-10-1
    9(20,4)17(22)23/h5,7,12,1
    4-16,21,24H,1,6,8-11H2,2-
    4H3,(H,22,23)/t12-,14-,15
    -,16+,18+,19+,20-/m0/s1;
    OKUNNUNVWSVFGB-GWXXFZPSSA-N    		 C[C@@H]1[C@@H]2C[C@@H](O)[C@]3(O)[C@](C)
    (CCC[C@]3(C)C(O)=O)[C@H]2CC=C1C=C; C[C@@
    H]1[C@@H]2C[C@H]([C@@]3([C@@]([C@H]2CC=C
    1C=C)(CCC[C@]3(C)C(=O)O)C)O)O; C[CH]1[CH
    ]2C[CH](O)[C]3(O)[C](C)(CCC[C]3(C)C(O)=O
    )[CH]2CC=C1C=C; O=C(O)C3(C)C2(O)C(C1CC=C
    (/C=C)C(C1CC2O)C)(C)CCC3; CC1C2CC(C3(C(C
    2CC=C1C=C)(CCCC3(C)C(=O)O)C)O)O    		 (5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylpodocarp-12-en-15-oic acid
    4677
    3UN
    DB07068
    ZINC000016052093    		 1 C21 H32 N2 O9 S InChI=1S/C21H32N2O9S/c1-6
    -30-17(24)21(18(25)31-7-2
    ,12-13-22-19(26)32-20(3,4
    )5)14-15-8-10-16(11-9-15)
    23-33(27,28)29/h8-11,23H,
    6-7,12-14H2,1-5H3,(H,22,2
    6)(H,27,28,29);
    VHLMZWXTBDMYOE-UHFFFAOYSA-N    		 CCOC(=O)C(CCNC(=O)OC(C)(C)C)(Cc1ccc(cc1)
    NS(=O)(=O)O)C(=O)OCC; CCOC(=O)C(CCNC(=O)
    OC(C)(C)C)(Cc1ccc(N[S](O)(=O)=O)cc1)C(=O
    )OCC; O=S(=O)(O)Nc1ccc(cc1)CC(C(=O)OCC)(
    C(=O)OCC)CCNC(=O)OC(C)(C)C    		 (4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBONYL)BUTYL}PHENYL)SULFAMIC ACID
    4678
    3UO
    CHEMBL4213175    		 2 C16 H16 N4 O3 InChI=1S/C16H16N4O3/c1-23
    -13-5-6-17-9-12(13)19-16(
    22)11-4-7-18-14(8-11)20-1
    5(21)10-2-3-10/h4-10H,2-3
    H2,1H3,(H,19,22)(H,18,20,
    21);
    NZMAVPMPPORZNT-UHFFFAOYSA-N    		 COc1ccncc1NC(=O)c2ccnc(NC(=O)C3CC3)c2; O
    =C(Nc1nccc(c1)C(=O)Nc2c(OC)ccnc2)C3CC3;
    COc1ccncc1NC(=O)c2ccnc(c2)NC(=O)C3CC3    		 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide
    4679
    3UP
    CHEMBL5270581    		 2 C21 H18 N4 O2 InChI=1S/C21H18N4O2/c26-2
    0(15-6-7-15)25-19-12-16(8
    -11-23-19)21(27)24-18-13-
    22-10-9-17(18)14-4-2-1-3-
    5-14/h1-5,8-13,15H,6-7H2,
    (H,24,27)(H,23,25,26);
    LJUDIYPNWBIDNH-UHFFFAOYSA-N    		 O=C(Nc1nccc(c1)C(=O)Nc3c(c2ccccc2)ccnc3)
    C4CC4; c1ccc(cc1)c2ccncc2NC(=O)c3ccnc(c3
    )NC(=O)C4CC4; O=C(Nc1cc(ccn1)C(=O)Nc2cnc
    cc2c3ccccc3)C4CC4    		 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide
    4680
    3UQ    		 0 C15 H13 Ru InChI=1S/C10H8.C5H5.Ru/c1
    -2-6-10-8-4-3-7-9(10)5-1;
    1-2-4-5-3-1;/h1-8H;1-5H;/
    q;;+1;
    OPZOOBQSPMUFBC-UHFFFAOYSA-N    		 [Ru+]|12|3|4|5|6|7|8|9(|C%10=C|1C2C|3=C|
    4%10)|C%11=C|5c%12|6ccccc|7%12C|8=C|9%11
    ; [Ru+]%11674389%10%116c%12c8c9c%10c%11%
    13c6%12cccc%13; C1=CC23=C4([Ru+]2567892%
    10([CH]3=[CH]5[CH]6=[CH]74)[CH]3=[CH]8C9
    [CH]2=[CH]%103)C=C1    		 [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,4a,8a-eta)-naphthalene]ruthenium(1+)
    4681
    3UR
    ZINC000150156167    		 1 C22 H20 F2 N6 InChI=1S/C22H20F2N6/c23-1
    6-4-1-5-17(24)21(16)13-6-
    7-18-15(9-13)22(29-28-18)
    19-10-26-11-20(27-19)30-8
    -2-3-14(25)12-30/h1,4-7,9
    -11,14H,2-3,8,12,25H2,(H,
    28,29)/t14-/m0/s1;
    HWIDISMNBLRQNP-AWEZNQCLSA-N    		 Fc5cccc(F)c5c3cc4c(c2nc(N1CCCC(N)C1)cnc2
    )nnc4cc3; N[C@H]1CCCN(C1)c2cncc(n2)c3[nH
    ]nc4ccc(cc34)c5c(F)cccc5F; N[CH]1CCCN(C1
    )c2cncc(n2)c3[nH]nc4ccc(cc34)c5c(F)cccc5
    F; c1cc(c(c(c1)F)c2ccc3c(c2)c([nH]n3)c4c
    ncc(n4)N5CCCC(C5)N)F; c1cc(c(c(c1)F)c2cc
    c3c(c2)c([nH]n3)c4cncc(n4)N5CCC[C@@H](C5
    )N)F    		 (3S)-1-{6-[5-(2,6-difluorophenyl)-2H-indazol-3-yl]pyrazin-2-yl}piperidin-3-amine
    4682
    3US
    ZINC000219224223    		 1 C33 H51 N9 O5 InChI=1S/C33H51N9O5/c1-21
    (2)41(17-9-16-36-32(46)40
    -24-12-10-23(11-13-24)33(
    4,5)6)18-25-27(44)28(45)3
    1(47-25)42-20-39-26-29(37
    -19-38-30(26)42)35-15-8-7
    -14-34-22(3)43/h10-13,19-
    21,25,27-28,31,44-45H,7-9
    ,14-18H2,1-6H3,(H,34,43)(
    H,35,37,38)(H2,36,40,46)/
    t25-,27-,28-,31-/m1/s1;
    UMDWALJSYFZDHM-QWOIFIOOSA-N    		 CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@
    @H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N
    CCCCNC(=O)C)O)O; CC(C)N(CCCNC(=O)Nc1ccc(
    cc1)C(C)(C)C)CC2C(C(C(O2)n3cnc4c3ncnc4NC
    CCCNC(=O)C)O)O; CC(C)N(CCCNC(=O)Nc1ccc(c
    c1)C(C)(C)C)C[CH]2O[CH]([CH](O)[CH]2O)n3
    cnc4c(NCCCCNC(C)=O)ncnc34; CC(C)N(CCCNC(
    =O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@
    H](O)[C@@H]2O)n3cnc4c(NCCCCNC(C)=O)ncnc3
    4; O=C(NCCCCNc4ncnc1c4ncn1C2OC(C(O)C2O)C
    N(C(C)C)CCCNC(=O)Nc3ccc(cc3)C(C)(C)C)C    		 N-[4-(acetylamino)butyl]-5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine
    4683
    3UT
    CHEMBL4564735
    ZINC000072317156    		 3 C24 H18 F2 N4 O3 InChI=1S/C24H18F2N4O3/c25
    -21-15(4-1-7-28-21)13-5-6
    -19-16(9-13)24(12-32-23(2
    7)30-24)17-10-18(14-3-2-8
    -31-11-14)29-22(26)20(17)
    33-19/h1,3-7,9-10H,2,8,11
    -12H2,(H2,27,30)/t24-/m0/
    s1;
    JAZOCUNZCUBRJX-DEOSSOPVSA-N    		 c1cc(c(nc1)F)c2ccc3c(c2)[C@@]4(COC(=N4)N
    )c5cc(nc(c5O3)F)C6=CCCOC6; NC1=N[C]2(CO1
    )c3cc(ccc3Oc4c(F)nc(cc24)C5=CCCOC5)c6ccc
    nc6F; NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)nc
    (cc24)C5=CCCOC5)c6cccnc6F; c1cc(c(nc1)F)
    c2ccc3c(c2)C4(COC(=N4)N)c5cc(nc(c5O3)F)C
    6=CCCOC6; Fc1ncccc1c6cc5c(Oc3c(F)nc(C2=C
    CCOC2)cc3C54N=C(OC4)N)cc6    		 (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro-7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine
    4684
    3UW
    CHEMBL3357656
    ZINC000114793636    		 1 C20 H19 F N4 O3 InChI=1S/C20H19FN4O3/c1-2
    5-18(26)20(24-19(25)22)13
    -10-11(12-4-2-8-23-17(12)
    21)6-7-14(13)28-15-5-3-9-
    27-16(15)20/h2,4,6-8,10,1
    5-16H,3,5,9H2,1H3,(H2,22,
    24)/t15-,16-,20-/m0/s1;
    GZRDWAATBYKNGI-FTRWYGJKSA-N    		 CN1C(=O)[C@@]2(c3cc(ccc3O[C@@H]4[C@@H]2O
    CCC4)c5cccnc5F)N=C1N; CN1C(=N[C]2([CH]3O
    CCC[CH]3Oc4ccc(cc24)c5cccnc5F)C1=O)N; CN
    1C(=O)C2(c3cc(ccc3OC4C2OCCC4)c5cccnc5F)N
    =C1N; Fc1ncccc1c5cc3c(OC4CCCOC4C32N=C(N)
    N(C2=O)C)cc5; CN1C(=N[C@@]2([C@H]3OCCC[C
    @@H]3Oc4ccc(cc24)c5cccnc5F)C1=O)N    		 (4S,4a'S,10a'R)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one
    4685
    3UX
    CHEMBL3357659
    ZINC000144267411    		 1 C21 H21 F N4 O3 InChI=1S/C21H21FN4O3/c1-2
    0-8-4-10-28-17(20)21(18(2
    7)26(2)19(23)25-21)14-11-
    12(6-7-15(14)29-20)13-5-3
    -9-24-16(13)22/h3,5-7,9,1
    1,17H,4,8,10H2,1-2H3,(H2,
    23,25)/t17-,20-,21+/m1/s1;
    RYCBSDWTFORSET-UIFIKXQLSA-N    		 CC12CCCOC1C3(c4cc(ccc4O2)c5cccnc5F)C(=O)
    N(C(=N3)N)C; CN1C(=N[C@@]2([C@@H]3OCCC[C
    @@]3(C)Oc4ccc(cc24)c5cccnc5F)C1=O)N; C[C
    @@]12CCCO[C@H]1[C@@]3(c4cc(ccc4O2)c5cccn
    c5F)C(=O)N(C(=N3)N)C; CN1C(=N[C]2([CH]3O
    CCC[C]3(C)Oc4ccc(cc24)c5cccnc5F)C1=O)N;
    Fc1ncccc1c5cc4c(OC2(CCCOC2C43N=C(N)N(C3=
    O)C)C)cc5    		 (4S,4a'R,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1,4a'-dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one
    4686
    3UY
    CHEMBL3357662
    ZINC000168807466    		 1 C20 H20 F N3 O3 InChI=1S/C20H20FN3O3/c1-1
    9-7-3-9-25-17(19)20(11-26
    -18(22)24-20)14-10-12(5-6
    -15(14)27-19)13-4-2-8-23-
    16(13)21/h2,4-6,8,10,17H,
    3,7,9,11H2,1H3,(H2,22,24)
    /t17-,19-,20+/m1/s1;
    DMNHLGOPJBTFQJ-RLLQIKCJSA-N    		 CC12CCCOC1C3(COC(=N3)N)c4cc(ccc4O2)c5ccc
    nc5F; Fc1ncccc1c5cc4c(OC2(CCCOC2C43N=C(O
    C3)N)C)cc5; C[C@@]12CCCO[C@H]1[C@]3(COC(
    =N3)N)c4cc(ccc4O2)c5cccnc5F; C[C]12CCCO[
    CH]1[C]3(COC(=N3)N)c4cc(ccc4O2)c5cccnc5F    		 (4R,4a'R,10a'S)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine
    4687
    3UZ
    ZINC000029126748    		 2 C23 H22 Cl N O4 InChI=1S/C23H22ClNO4/c1-4
    -14-28-20-11-6-17(16-21(2
    0)27-3)12-13-25-23(26)22(
    29-15-5-2)18-7-9-19(24)10
    -8-18/h1-2,6-11,16,22H,12
    -15H2,3H3,(H,25,26)/t22-/
    m0/s1;
    KWLVWJPJKJMCSH-QFIPXVFZSA-N    		 COc1cc(ccc1OCC#C)CCNC(=O)[C@H](c2ccc(cc2
    )Cl)OCC#C; COc1cc(CCNC(=O)[CH](OCC#C)c2c
    cc(Cl)cc2)ccc1OCC#C; COc1cc(CCNC(=O)[C@@
    H](OCC#C)c2ccc(Cl)cc2)ccc1OCC#C; COc1cc(
    ccc1OCC#C)CCNC(=O)C(c2ccc(cc2)Cl)OCC#C;
    Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)
    c(OC)c2    		 (2S)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)ethanamide;
    Mandipropamid
    4688
    3V0
    CHEMBL2087077
    ZINC000084739958    		 1 C17 H15 F I N3 O5 InChI=1S/C17H15FIN3O5/c18
    -12-5-9(19)1-2-13(12)21-1
    5-11-6-20-4-3-14(11)27-16
    (15)17(25)22-26-8-10(24)7
    -23/h1-6,10,21,23-24H,7-8
    H2,(H,22,25)/t10-/m1/s1;
    MOKOPMFVODBALH-SNVBAGLBSA-N    		 c1cc(c(cc1I)F)Nc2c3cnccc3oc2C(=O)NOCC(CO
    )O; c1cc(c(cc1I)F)Nc2c3cnccc3oc2C(=O)NOC
    [C@@H](CO)O; OC[C@@H](O)CONC(=O)c1oc2ccn
    cc2c1Nc3ccc(I)cc3F; OC[CH](O)CONC(=O)c1o
    c2ccncc2c1Nc3ccc(I)cc3F; Ic1ccc(c(F)c1)N
    c2c3c(oc2C(=O)NOCC(O)CO)ccnc3    		 N-{[(2R)-2,3-dihydroxypropyl]oxy}-3-[(2-fluoro-4-iodophenyl)amino]furo[3,2-c]pyridine-2-carboxamide
    4689
    3V1
    ZINC000263620719    		 1 C24 H19 Cl N4 O4 S InChI=1S/C24H19ClN4O4S/c1
    -13-21(34-24(25)27-13)23(
    32)29-16-3-2-4-18(11-16)3
    3-17-9-7-15(8-10-17)28-22
    (31)19(12-26)20(30)14-5-6
    -14/h2-4,7-11,14,30H,5-6H
    2,1H3,(H,28,31)(H,29,32)/
    b20-19-;
    LSKVCRHBWSIYNZ-VXPUYCOJSA-N    		 O=C(c1sc(Cl)nc1C)Nc4cccc(Oc3ccc(NC(=O)C(
    /C#N)=C(\O)C2CC2)cc3)c4; Cc1c(sc(n1)Cl)C
    (=O)Nc2cccc(c2)Oc3ccc(cc3)NC(=O)C(=C(C4C
    C4)O)C#N; Cc1c(sc(n1)Cl)C(=O)Nc2cccc(c2)
    Oc3ccc(cc3)NC(=O)/C(=C(/C4CC4)\O)/C#N; C
    c1nc(Cl)sc1C(=O)Nc2cccc(Oc3ccc(NC(=O)C(C
    #N)=C(O)C4CC4)cc3)c2; Cc1nc(Cl)sc1C(=O)N
    c2cccc(Oc3ccc(NC(=O)\C(C#N)=C(/O)C4CC4)c
    c3)c2    		 2-chloro-N-[3-(4-{[(2Z)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enoyl]amino}phenoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
    4690
    3V2
    ZINC000002146774    		 0 C3 H10 N O3 P InChI=1S/C3H10NO3P/c1-2-3
    (4)8(5,6)7/h3H,2,4H2,1H3,
    (H2,5,6,7)/t3-/m1/s1;
    DELJNDWGTWHHFA-GSVOUGTGSA-N    		 CC[C@H](N)P(=O)(O)O; O=P(O)(O)C(N)CC; CC
    C(N)P(=O)(O)O; CC[CH](N)[P](O)(O)=O; CC[
    C@H](N)[P](O)(O)=O    		 [(1R)-1-aminopropyl]phosphonic acid
    4691
    3V3
    ZINC000079016460    		 0 C11 H23 N O6 InChI=1S/C11H23NO6/c12-2-
    4-16-6-8-18-10-9-17-7-5-1
    5-3-1-11(13)14/h1-10,12H2
    ,(H,13,14);
    DKUZHSDZSMQOGQ-UHFFFAOYSA-N    		 O=C(O)CCOCCOCCOCCOCCN; C(COCCOCCOCCOCCN)
    C(=O)O; NCCOCCOCCOCCOCCC(O)=O    		 1-amino-3,6,9,12-tetraoxapentadecan-15-oic acid
    4692
    3V4
    ZINC000000967562    		 2 C10 H16 InChI=1S/C10H16/c1-7-4-5-
    8-9(6-7)10(8,2)3/h4,8-9H,
    5-6H2,1-3H3/t8-,9+/m0/s1;
    BQOFWKZOCNGFEC-DTWKUNHWSA-N    		 CC1=CCC2C(C1)C2(C)C; CC1=CC[CH]2[CH](C1)
    C2(C)C; CC1=CC[C@H]2[C@@H](C1)C2(C)C; C1
    (=CCC2C(C1)C2(C)C)C    		 (+)-3-carene;
    (1R,6S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene
    4693
    3V5
    ZINC000263621044    		 1 C11 H19 N3 O4 S InChI=1S/C11H19N3O4S/c1-6
    (16)7(3-15)8-2-9(19-5-13-
    4-12)10(14-8)11(17)18/h3,
    7-10,13-14H,2,4-5,12H2,1H
    3,(H,17,18)/t7-,8-,9-,10-
    /m0/s1;
    SKDDBJCIWUNJNL-XKNYDFJKSA-N    		 O=C(C(C=O)C1NC(C(=O)O)C(SCNCN)C1)C; CC(=
    O)C(C=O)C1CC(C(N1)C(=O)O)SCNCN; CC(=O)[C
    H](C=O)[CH]1C[CH](SCNCN)[CH](N1)C(O)=O;
    CC(=O)[C@H](C=O)[C@@H]1C[C@@H]([C@H](N1)
    C(=O)O)SCNCN; CC(=O)[C@H](C=O)[C@@H]1C[C
    @H](SCNCN)[C@H](N1)C(O)=O    		 (3S,5S)-3-({[(aminomethyl)amino]methyl}sulfanyl)-5-[(2S)-1,3-dioxobutan-2-yl]-L-proline;
    olivanic acid analog, open from
    4694
    3V6
    ZINC000222803283    		 0 C15 H22 Cl2 N2 O5 InChI=1S/C15H22Cl2N2O5/c1
    -5-4-7(20)8-9(10(5)21)11(
    19-12(22)6(2)18)15(3,14(1
    6)17)24-13(8)23/h5-6,9-11
    ,14,20-21H,4,18H2,1-3H3,(
    H,19,22)/t5-,6+,9+,10+,11
    -,15+/m1/s1;
    RREHSYIRMHYJHY-RQGKCFPDSA-N    		 C[C@H](N)C(=O)N[C@@H]1[C@@H]2[C@@H](O)[C
    @H](C)CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O; CC1
    CC(=C2C(C1O)C(C(OC2=O)(C)C(Cl)Cl)NC(=O)C
    (C)N)O; C[C@@H]1CC(=C2[C@@H]([C@H]1O)[C@
    H]([C@@](OC2=O)(C)C(Cl)Cl)NC(=O)[C@H](C)
    N)O; ClC(Cl)C2(OC(=O)C1=C(O)CC(C(O)C1C2N
    C(=O)C(N)C)C)C; C[CH](N)C(=O)N[CH]1[CH]2
    [CH](O)[CH](C)CC(=C2C(=O)O[C]1(C)C(Cl)Cl
    )O    		 Bactobolin A
    4695
    3V7    		 0 C6 H11 N3 O2 InChI=1S/C6H11N3O2/c10-3-
    1-2-9-4-6(5-11)7-8-9/h4,1
    0-11H,1-3,5H2;
    XROZELKTFLMHSA-UHFFFAOYSA-N    		 OCCCn1cc(CO)nn1; c1c(nnn1CCCO)CO; OCCCn1
    nnc(c1)CO    		 3-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]propan-1-ol
    4696
    3V8
    ZINC000263620529    		 0 C10 H14 N4 O4 InChI=1S/C10H14N4O4/c15-9
    (16)2-1-6-5-14(13-12-6)7-
    3-8(10(17)18)11-4-7/h5,7-
    8,11H,1-4H2,(H,15,16)(H,1
    7,18)/t7-,8-/m0/s1;
    HRFDVDAKRKYOIW-YUMQZZPRSA-N    		 c1c(nnn1[C@H]2C[C@H](NC2)C(=O)O)CCC(=O)O
    ; OC(=O)CCc1cn(nn1)[CH]2CN[CH](C2)C(O)=O
    ; O=C(O)C2NCC(n1nnc(c1)CCC(=O)O)C2; OC(=
    O)CCc1cn(nn1)[C@@H]2CN[C@@H](C2)C(O)=O;
    c1c(nnn1C2CC(NC2)C(=O)O)CCC(=O)O    		 (4S)-4-[4-(2-carboxyethyl)-1H-1,2,3-triazol-1-yl]-L-proline
    4697
    3V9
    ZINC000584904635    		 1 C17 H25 N2 O9 P InChI=1S/C17H25N2O9P/c1-1
    7(2,9-28-29(23,24)25)15(2
    1)16(22)18-6-5-14(20)19-8
    -11-3-4-12-13(7-11)27-10-
    26-12/h3-4,7,15,21H,5-6,8
    -10H2,1-2H3,(H,18,22)(H,1
    9,20)(H2,23,24,25)/t15-/m
    0/s1;
    BHYGBZMPSWVNBD-HNNXBMFYSA-N    		 CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCc
    1ccc2c(c1)OCO2)O; CC(C)(CO[P](O)(O)=O)[C
    H](O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1; CC(C)
    (COP(=O)(O)O)C(C(=O)NCCC(=O)NCc1ccc2c(c1
    )OCO2)O; CC(C)(CO[P](O)(O)=O)[C@@H](O)C(
    =O)NCCC(=O)NCc1ccc2OCOc2c1; O=P(O)(O)OCC
    (C)(C)C(O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1    		 N-(1,3-benzodioxol-5-ylmethyl)-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
    4698
    3VB
    ZINC000000895269    		 4 C4 H10 O4 InChI=1S/C4H10O4/c5-1-3(7
    )4(8)2-6/h3-8H,1-2H2/t3-,
    4-/m1/s1;
    UNXHWFMMPAWVPI-QWWZWVQMSA-N    		 OC[CH](O)[CH](O)CO; OC[C@@H](O)[C@H](O)C
    O; C(C(C(CO)O)O)O; C([C@H]([C@@H](CO)O)O
    )O; OCC(O)C(O)CO    		 D-Threitol
    4699
    3VC
    CHEMBL4303596
    DB16879
    ZINC000146560539    		 1 C21 H16 F N7 InChI=1S/C21H16FN7/c1-12(
    28-21-19-20(25-10-24-19)2
    6-11-27-21)15-8-13-5-6-14
    (22)9-17(13)29-18(15)16-4
    -2-3-7-23-16/h2-12H,1H3,(
    H2,24,25,26,27,28)/t12-/m
    0/s1;
    KWRYMZHCQIOOEB-LBPRGKRZSA-N    		 C[CH](Nc1ncnc2[nH]cnc12)c3cc4ccc(F)cc4nc
    3c5ccccn5; C[C@H](Nc1ncnc2[nH]cnc12)c3cc
    4ccc(F)cc4nc3c5ccccn5; CC(c1cc2ccc(cc2nc
    1c3ccccn3)F)Nc4c5c([nH]cn5)ncn4; Fc2ccc1
    cc(c(nc1c2)c3ncccc3)C(Nc5ncnc4c5ncn4)C    		 N-{(1S)-1-[7-fluoro-2-(pyridin-2-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine
    4700
    3VD
    ZINC000043198050    		 1 C22 H16 Cl F N6 InChI=1S/C22H16ClFN6/c1-1
    2(29-22-20-21(26-10-25-20
    )27-11-28-22)16-9-14-5-3-
    7-17(23)19(14)30-18(16)13
    -4-2-6-15(24)8-13/h2-12H,
    1H3,(H2,25,26,27,28,29)/t
    12-/m0/s1;
    OBNLXBLOBJTAKW-LBPRGKRZSA-N    		 C[C@@H](c1cc2cccc(c2nc1c3cccc(c3)F)Cl)Nc
    4c5c([nH]cn5)ncn4; Fc1cccc(c1)c2nc5c(cc2
    C(Nc4ncnc3c4ncn3)C)cccc5Cl; C[C@H](Nc1nc
    nc2[nH]cnc12)c3cc4cccc(Cl)c4nc3c5cccc(F)
    c5; C[CH](Nc1ncnc2[nH]cnc12)c3cc4cccc(Cl
    )c4nc3c5cccc(F)c5; CC(c1cc2cccc(c2nc1c3c
    ccc(c3)F)Cl)Nc4c5c([nH]cn5)ncn4    		 N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine
    4701
    3VE
    ZINC000144086757    		 1 C22 H18 Cl N7 InChI=1S/C22H18ClN7/c1-12
    -15(6-4-8-24-12)19-16(9-1
    4-5-3-7-17(23)18(14)30-19
    )13(2)29-22-20-21(26-10-2
    5-20)27-11-28-22/h3-11,13
    H,1-2H3,(H2,25,26,27,28,2
    9)/t13-/m0/s1;
    DHDVJIWYMLZLBX-ZDUSSCGKSA-N    		 Cc1c(cccn1)c2c(cc3cccc(c3n2)Cl)[C@H](C)N
    c4c5c([nH]cn5)ncn4; Clc2cccc1cc(c(nc12)c
    3cccnc3C)C(Nc5ncnc4c5ncn4)C; C[CH](Nc1nc
    nc2[nH]cnc12)c3cc4cccc(Cl)c4nc3c5cccnc5C
    ; Cc1c(cccn1)c2c(cc3cccc(c3n2)Cl)C(C)Nc4
    c5c([nH]cn5)ncn4; C[C@H](Nc1ncnc2[nH]cnc
    12)c3cc4cccc(Cl)c4nc3c5cccnc5C    		 N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine
    4702
    3VF
    CHEMBL3354494
    ZINC000263621170    		 1 C24 H20 Cl2 N4 O3 InChI=1S/C24H20Cl2N4O3/c1
    -24(2,15-9-16(25)11-17(26
    )10-15)22(31)19-8-14(4-5-
    20(19)33-3)23(32)29-13-18
    -6-7-28-21(12-27)30-18/h4
    -11H,13H2,1-3H3,(H,29,32);
    WCQQOAFZCDVMEP-UHFFFAOYSA-N    		 CC(C)(c1cc(cc(c1)Cl)Cl)C(=O)c2cc(ccc2OC)
    C(=O)NCc3ccnc(n3)C#N; N#Cc1nc(ccn1)CNC(=
    O)c3ccc(OC)c(C(=O)C(c2cc(Cl)cc(Cl)c2)(C)
    C)c3; COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(
    Cl)c2)C(=O)NCc3ccnc(n3)C#N    		 N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide
    4703
    3VH
    ZINC000263620899    		 4 C35 H38 Cl N5 O7 InChI=1S/C35H38ClN5O7/c1-
    20(42)37-26(19-22-5-2-3-6
    -25(22)36)30(43)39-17-4-1
    5-35(39)16-13-24-9-11-27(
    41(24)34(35)48)31(44)38-1
    8-14-21-7-8-23-10-12-28(3
    3(46)47)40(23)32(45)29(21
    )38/h2-3,5-8,10,12-13,16,
    21,23-24,26-29H,4,9,11,14
    -15,17-19H2,1H3,(H,37,42)
    (H,46,47)/t21-,23-,24-,26
    -,27-,28-,29-,35+/m0/s1;
    PORJLWGURWUCLW-QHVDBZGRSA-N    		 CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]
    23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC[C@H
    ]6[C@H]5C(=O)N7[C@@H](C=C6)C=C[C@H]7C(=O
    )O; CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC
    [C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC
    [C@@H]6C=C[C@H]7C=C[C@H](N7C(=O)[C@@H]56
    )C(O)=O; O=C(O)C2C=CC1C=CC7C(C(=O)N12)N(
    C(=O)C4N3C(=O)C6(C=CC3CC4)N(C(=O)C(NC(=O
    )C)Cc5ccccc5Cl)CCC6)CC7; CC(=O)N[CH](Cc1
    ccccc1Cl)C(=O)N2CCC[C]23C=C[CH]4CC[CH](N
    4C3=O)C(=O)N5CC[CH]6C=C[CH]7C=C[CH](N7C(
    =O)[CH]56)C(O)=O; CC(=O)NC(Cc1ccccc1Cl)C
    (=O)N2CCCC23C=CC4CCC(N4C3=O)C(=O)N5CCC6C
    5C(=O)N7C(C=C6)C=CC7C(=O)O    		 (3aR,5aS,8S,10aS)-1-[(3S,6R,8aS)-1'-[(2S)-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-10-oxidanylidene-2,3,3a,5a,8,10a-hexahydrodipyrrolo[3,2-b:3',1'-f]azepine-8-carboxylic acid
    4704
    3VI
    CHEMBL1181952
    ZINC000005567226    		 6 C13 H14 N4 O2 InChI=1S/C13H12N4O2/c18-1
    4-9-12-1-5-16(6-2-12)11-1
    7-7-3-13(4-8-17)10-15-19/
    h1-10H,11H2/p+2;
    CMMIGIRGSXYBDN-UHFFFAOYSA-P    		 c1c[n+](ccc1C=NO)C[n+]2ccc(cc2)C=NO; c1c
    (cc[n+](c1)C[n+]2ccc(cc2)/C=N/O)/C=N/O;
    O\N=C\c1cc[n+](C[n+]2ccc(\C=N\O)cc2)cc1;
    O\N=C\c1cc[n+](C[n+]2ccc(cc2)\C=N\O)cc1
    ; ON=Cc1cc[n+](C[n+]2ccc(cc2)C=NO)cc1    		 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}
    4705
    3VJ    		 2 C22 H23 Cl2 N3 O4 InChI=1S/C22H23Cl2N3O4/c1
    -22(2,14-9-15(23)11-16(24
    )10-14)20(29)17-8-13(4-5-
    18(17)31-3)21(30)27-12-19
    (28)26-7-6-25/h4-6,8-11,2
    5H,7,12H2,1-3H3,(H,26,28)
    (H,27,30)/b25-6-;
    BXGGHAHXZXWBGP-HGBQSQDTSA-N    		 COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)
    C(=O)NCC(=O)NCC=N; Clc1cc(cc(Cl)c1)C(C(=
    O)c2cc(C(=O)NCC(=O)NCC=[N@H])ccc2OC)(C)C
    ; [H]/N=C\CNC(=O)CNC(=O)c1ccc(c(c1)C(=O)
    C(C)(C)c2cc(cc(c2)Cl)Cl)OC; CC(C)(c1cc(c
    c(c1)Cl)Cl)C(=O)c2cc(ccc2OC)C(=O)NCC(=O)
    NCC=N    		 3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide
    4706
    3VK
    ZINC000263621359    		 2 C22 H34 Cl2 N4 O5 S InChI=1S/C22H34Cl2N4O5S/c
    1-6-25-18(14-10-15(23)12-
    16(24)11-14)20(30)28-19(2
    2(2,3)4)21(31)27-13-17(29
    )26-8-7-9-34(5,32)33/h10-
    12,18-19,25H,6-9,13H2,1-5
    H3,(H,26,29)(H,27,31)(H,2
    8,30)/t18-,19+/m0/s1;
    ZSBXAULTZFUUMY-RBUKOAKNSA-N    		 Clc1cc(cc(Cl)c1)C(C(=O)NC(C(=O)NCC(=O)NC
    CCS(=O)(=O)C)C(C)(C)C)NCC; CCN[C@@H](c1c
    c(cc(c1)Cl)Cl)C(=O)N[C@H](C(=O)NCC(=O)NC
    CCS(=O)(=O)C)C(C)(C)C; CCNC(c1cc(cc(c1)C
    l)Cl)C(=O)NC(C(=O)NCC(=O)NCCCS(=O)(=O)C)
    C(C)(C)C; CCN[CH](C(=O)N[CH](C(=O)NCC(=O
    )NCCC[S](C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl
    )c1; CCN[C@H](C(=O)N[C@H](C(=O)NCC(=O)NC
    CC[S](C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1    		 N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide
    4707
    3VL
    CHEMBL3040622
    ZINC000003977735    		 7 C30 H35 N O10 InChI=1S/C30H35NO10/c1-6-
    30(38)12-19(41-20-11-17(3
    1(3)4)25(33)13(2)40-20)22
    -15(24(30)29(37)39-5)10-1
    6-23(28(22)36)27(35)21-14
    (26(16)34)8-7-9-18(21)32/
    h7-10,13,17,19-20,24-25,3
    2-33,36,38H,6,11-12H2,1-5
    H3/t13-,17-,19-,20-,24-,2
    5+,30+/m0/s1;
    LJZPVWKMAYDYAS-QKKPTTNWSA-N    		 CC[C]1(O)C[CH](O[CH]2C[CH]([CH](O)[CH](C
    )O2)N(C)C)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c
    4cc3[CH]1C(=O)OC; CCC1(CC(c2c(cc3c(c2O)C
    (=O)c4c(cccc4O)C3=O)C1C(=O)OC)OC5CC(C(C(
    O5)C)O)N(C)C)O; CC[C@]1(C[C@@H](c2c(cc3c
    (c2O)C(=O)c4c(cccc4O)C3=O)[C@H]1C(=O)OC)
    O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)
    C)O; CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C
    @H](O)[C@H](C)O2)N(C)C)c3c(O)c4C(=O)c5c(
    O)cccc5C(=O)c4cc3[C@H]1C(=O)OC; O=C(OC)C
    5c3cc2C(=O)c1cccc(O)c1C(=O)c2c(O)c3C(OC4
    OC(C(O)C(N(C)C)C4)C)CC5(O)CC    		 methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate;
    aclacinomycin T
    4708
    3VM
    CHEMBL3393386    		 1 C28 H32 N6 O InChI=1S/C28H32N6O/c29-17
    -19-6-8-20(9-7-19)28(35)3
    2-26(14-18-4-2-1-3-5-18)2
    5-16-22(12-13-31-25)21-10
    -11-23-24(15-21)33-34-27(
    23)30/h1-5,10-13,15-16,19
    -20,26H,6-9,14,17,29H2,(H
    ,32,35)(H3,30,33,34)/t19-
    ,20-,26-/m0/s1;
    ABPMTNUZKFZRKL-DYLHXGEVSA-N    		 c1ccc(cc1)CC(c2cc(ccn2)c3ccc4c(c3)n[nH]c
    4N)NC(=O)C5CCC(CC5)CN; c1ccc(cc1)C[C@@H]
    (c2cc(ccn2)c3ccc4c(c3)n[nH]c4N)NC(=O)C5C
    CC(CC5)CN; NC[CH]1CC[CH](CC1)C(=O)N[CH](
    Cc2ccccc2)c3cc(ccn3)c4ccc5c(N)[nH]nc5c4;
    O=C(NC(c3nccc(c1ccc2c(N)nnc2c1)c3)Cc4cc
    ccc4)C5CCC(CN)CC5; NC[C@H]1CC[C@@H](CC1)
    C(=O)N[C@@H](Cc2ccccc2)c3cc(ccn3)c4ccc5c
    (N)[nH]nc5c4    		 trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide
    4709
    3VN
    CHEMBL4516644
    ZINC000263621249    		 73 C14 H30 N4 O4 InChI=1S/C14H30N4O4/c15-9
    -3-1-5-13(17,11(19)20)7-8
    -14(18,12(21)22)6-2-4-10-
    16/h1-10,15-18H2,(H,19,20
    )(H,21,22)/t13-,14-/m1/s1;
    XYUHPPVEDOOPDE-ZIAGYGMSSA-N    		 O=C(O)C(N)(CCC(N)(C(=O)O)CCCCN)CCCCN; NC
    CCC[C@@](N)(CC[C@](N)(CCCCN)C(O)=O)C(O)=
    O; C(CCN)CC(CCC(CCCCN)(C(=O)O)N)(C(=O)O)
    N; NCCCC[C](N)(CC[C](N)(CCCCN)C(O)=O)C(O
    )=O; C(CCN)C[C@@](CC[C@](CCCCN)(C(=O)O)N
    )(C(=O)O)N    		 (2R,5R)-2,5-diamino-2,5-bis(4-aminobutyl)hexanedioic acid;
    bis-Lysine
    4710
    3VO
    CHEMBL3414706
    ZINC000169711625    		 1 C13 H14 F2 N2 O S InChI=1S/C13H14F2N2OS/c14
    -9-1-2-10(11(15)5-9)13-7-
    18-4-3-8(13)6-19-12(16)17
    -13/h1-2,5,8H,3-4,6-7H2,(
    H2,16,17)/t8-,13-/m0/s1;
    CUNQNADGWRXYCV-SDBXPKJASA-N    		 NC1=N[C]2(COCC[CH]2CS1)c3ccc(F)cc3F; Fc1
    ccc(c(F)c1)C32N=C(SCC3CCOC2)N; NC1=N[C@]
    2(COCC[C@H]2CS1)c3ccc(F)cc3F; c1cc(c(cc1
    F)F)C23COCCC2CSC(=N3)N; c1cc(c(cc1F)F)[C
    @]23COCC[C@H]2CSC(=N3)N    		 (4aR,8aS)-8a-(2,4-difluorophenyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
    4711
    3VP
    CHEMBL3414701
    ZINC000169711643    		 1 C14 H15 F3 N2 O S InChI=1S/C14H15F3N2OS/c15
    -5-10-3-8-6-21-13(18)19-1
    4(8,7-20-10)11-2-1-9(16)4
    -12(11)17/h1-2,4,8,10H,3,
    5-7H2,(H2,18,19)/t8-,10+,
    14-/m0/s1;
    HUZWRILIHNBINL-HNXYLICVSA-N    		 Fc1ccc(c(F)c1)C32N=C(SCC3CC(OC2)CF)N; c1
    cc(c(cc1F)F)[C@]23CO[C@H](C[C@H]2CSC(=N3
    )N)CF; c1cc(c(cc1F)F)C23COC(CC2CSC(=N3)N
    )CF; NC1=N[C]2(CO[CH](CF)C[CH]2CS1)c3ccc
    (F)cc3F; NC1=N[C@]2(CO[C@@H](CF)C[C@H]2C
    S1)c3ccc(F)cc3F    		 (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
    4712
    3VQ
    CHEMBL3581506
    ZINC000000125332    		 4 C10 H8 N2 O S InChI=1S/C10H8N2OS/c11-10
    (13)9-5-4-8(14-9)7-3-1-2-
    6-12-7/h1-6H,(H2,11,13);
    BPSZHKPVINNIBN-UHFFFAOYSA-N    		 NC(=O)c1sc(cc1)c2ccccn2; c1ccnc(c1)c2ccc
    (s2)C(=O)N; O=C(c2sc(c1ncccc1)cc2)N    		 5-(pyridin-2-yl)thiophene-2-carboxamide
    4713
    3VR
    CHEMBL3581508
    ZINC000012370540    		 4 C12 H15 N3 InChI=1S/C12H15N3/c1-13-9
    -11-3-5-12(6-4-11)10-15-8
    -2-7-14-15/h2-8,13H,9-10H
    2,1H3;
    BQLXMVISWVMAID-UHFFFAOYSA-N    		 CNCc1ccc(cc1)Cn2cccn2; CNCc1ccc(Cn2cccn2
    )cc1; n1cccn1Cc2ccc(cc2)CNC    		 N-methyl-1-[4-(1H-pyrazol-1-ylmethyl)phenyl]methanamine
    4714
    3VS
    CHEMBL3581507
    ZINC000000405312    		 4 C10 H9 N3 O InChI=1S/C10H9N3O/c11-10(
    14)8-1-3-9(4-2-8)13-6-5-1
    2-7-13/h1-7H,(H2,11,14);
    VEKNMVRNEBNHNU-UHFFFAOYSA-N    		 NC(=O)c1ccc(cc1)n2ccnc2; c1cc(ccc1C(=O)N
    )n2ccnc2; O=C(c1ccc(cc1)n2ccnc2)N    		 4-(1H-imidazol-1-yl)benzamide
    4715
    3VT
    ZINC000263620765    		 1 C15 H15 B N2 O5 InChI=1S/C15H15BN2O5/c1-8
    -9(2)15-10(16(21)23-12(15
    )6-14(19)20)5-11(8)22-13-
    7-17-3-4-18-13/h3-5,7,12,
    21H,6H2,1-2H3,(H,19,20)/t
    12-/m1/s1;
    MTHDAYXINWUJNY-GFCCVEGCSA-N    		 O=C(O)CC3OB(O)c2cc(Oc1nccnc1)c(c(c23)C)C
    ; B1(c2cc(c(c(c2C(O1)CC(=O)O)C)C)Oc3cncc
    n3)O; Cc1c(C)c2[C@@H](CC(O)=O)OB(O)c2cc1
    Oc3cnccn3; B1(c2cc(c(c(c2[C@H](O1)CC(=O)
    O)C)C)Oc3cnccn3)O; Cc1c(C)c2[CH](CC(O)=O
    )OB(O)c2cc1Oc3cnccn3    		 [(3R)-1-hydroxy-4,5-dimethyl-6-(pyrazin-2-yloxy)-1,3-dihydro-2,1-benzoxaborol-3-yl]acetic acid
    4716
    3VU
    CHEMBL4470848
    ZINC000263620333    		 3 C13 H14 B N3 O5 S InChI=1S/C13H14BN3O5S/c1-
    5-6(2)11-7(14(20)22-9(11)
    4-10(18)19)3-8(5)21-13-16
    -12(15)17-23-13/h3,9,20H,
    4H2,1-2H3,(H2,15,17)(H,18
    ,19)/t9-/m1/s1;
    CXFHZAGALDYYDH-SECBINFHSA-N    		 Cc1c(C)c2[CH](CC(O)=O)OB(O)c2cc1Oc3snc(N
    )n3; B1(c2cc(c(c(c2[C@H](O1)CC(=O)O)C)C)
    Oc3nc(ns3)N)O; O=C(O)CC3OB(O)c2cc(Oc1nc(
    ns1)N)c(c(c23)C)C; Cc1c(C)c2[C@@H](CC(O)
    =O)OB(O)c2cc1Oc3snc(N)n3; B1(c2cc(c(c(c2
    C(O1)CC(=O)O)C)C)Oc3nc(ns3)N)O    		 {(3R)-6-[(3-amino-1,2,4-thiadiazol-5-yl)oxy]-1-hydroxy-4,5-dimethyl-1,3-dihydro-2,1-benzoxaborol-3-yl}acetic acid
    4717
    3VV    		 29 C39 H68 N7 O17 P3 S InChI=1S/C39H68N7O17P3S/c
    1-4-5-6-7-8-9-10-11-12-13
    -14-15-16-17-18-19-30(48)
    67-23-22-41-29(47)20-21-4
    2-37(51)34(50)39(2,3)25-6
    0-66(57,58)63-65(55,56)59
    -24-28-33(62-64(52,53)54)
    32(49)38(61-28)46-27-45-3
    1-35(40)43-26-44-36(31)46
    /h11-12,26-28,32-34,38,49
    -50H,4-10,13-25H2,1-3H3,(
    H,41,47)(H,42,51)(H,55,56
    )(H,57,58)(H2,40,43,44)(H
    2,52,53,54)/b12-11-/t28-,
    32-,33-,34+,38-/m1/s1;
    XDUHQPOXLUAVEE-BPMMELMSSA-N    		 CCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=
    O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)
    OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)
    =O)n2cnc3c(N)ncnc23; O=C(SCCNC(=O)CCNC(=
    O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n
    2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCC
    \C=C/CCCCCCCC; CCCCCCCCC=CCCCCCCCC(=O)SC
    CNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)
    (O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(
    O)O)O; CCCCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O
    )CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(
    O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c
    2ncnc3N)O)OP(=O)(O)O)O; CCCCCCCCC=CCCCCC
    CCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO
    [P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O
    )[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23    		 S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9Z)-octadec-9-enethioate (non-preferred name);
    oleoyl-CoA
    4718
    3VW
    CHEMBL344115
    ZINC000004695353    		 2 C12 H15 N O InChI=1S/C12H15NO/c14-12(
    10-4-2-1-3-5-10)11-6-8-13
    -9-7-11/h1-5,11,13H,6-9H2;
    DDRCHUGHUHZNKZ-UHFFFAOYSA-N    		 O=C(c1ccccc1)C2CCNCC2; O=C(C1CCNCC1)c2cc
    ccc2; c1ccc(cc1)C(=O)C2CCNCC2    		 phenyl(piperidin-4-yl)methanone
    4719
    3VX
    CHEMBL3581510
    ZINC000263620543    		 2 C11 H9 N O2 InChI=1S/C11H9NO2/c1-7(13
    )12-9-3-4-10-8(6-9)2-5-11
    (10)14/h2-6H,1H3,(H,12,13
    );
    IBLLSZUYVXWELO-UHFFFAOYSA-N    		 O=C(Nc1cc2c(cc1)C(=O)C=C2)C; CC(=O)Nc1cc
    c2C(=O)C=Cc2c1; CC(=O)Nc1ccc2c(c1)C=CC2=
    O    		 N-(1-oxo-1H-inden-5-yl)acetamide
    4720
    3VY
    CHEMBL85031
    ZINC000000269790    		 3 C11 H11 N O2 InChI=1S/C11H11NO2/c1-12-
    7-8(6-11(13)14)9-4-2-3-5-
    10(9)12/h2-5,7H,6H2,1H3,(
    H,13,14);
    NAIPEFIYIQFVFC-UHFFFAOYSA-N    		 Cn1cc(c2c1cccc2)CC(=O)O; Cn1cc(CC(O)=O)c
    2ccccc12; O=C(O)Cc2c1ccccc1n(c2)C    		 (1-methyl-1H-indol-3-yl)acetic acid
    4721
    3VZ
    ZINC000142194640    		 2 C26 H27 N3 O2 InChI=1S/C26H27N3O2/c1-16
    (2)18-5-3-17(4-6-18)14-29
    -15-21(12-26(30)31)24-8-7
    -19(11-25(24)29)20-9-22(2
    7)13-23(28)10-20/h3-11,13
    ,15-16H,12,14,27-28H2,1-2
    H3,(H,30,31);
    VQXYFFBYBKESTK-UHFFFAOYSA-N    		 CC(C)c1ccc(Cn2cc(CC(O)=O)c3ccc(cc23)c4cc
    (N)cc(N)c4)cc1; O=C(O)Cc2c1ccc(cc1n(c2)C
    c3ccc(cc3)C(C)C)c4cc(N)cc(N)c4; CC(C)c1c
    cc(cc1)Cn2cc(c3c2cc(cc3)c4cc(cc(c4)N)N)C
    C(=O)O    		 {6-(3,5-diaminophenyl)-1-[4-(propan-2-yl)benzyl]-1H-indol-3-yl}acetic acid
    4722
    3W1
    CHEMBL3581509
    ZINC000004344228    		 3 C11 H12 Cl N3 InChI=1S/C11H12ClN3/c12-1
    1-6-14-15(8-11)7-10-3-1-9
    (5-13)2-4-10/h1-4,6,8H,5,
    7,13H2;
    XUAZPTUZVDPOEK-UHFFFAOYSA-N    		 Clc1cn(nc1)Cc2ccc(cc2)CN; c1cc(ccc1CN)Cn
    2cc(cn2)Cl; NCc1ccc(Cn2cc(Cl)cn2)cc1    		 1-{4-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}methanamine
    4723
    3W2
    CHEMBL2419601    		 4 C22 H25 N5 O3 InChI=1S/C22H25N5O3/c1-21
    (2,3)27-13-18-19(25-27)17
    (28)11-22(30-18)6-8-26(9-
    7-22)20(29)14-4-5-16-15(1
    0-14)12-23-24-16/h4-5,10,
    12-13H,6-9,11H2,1-3H3,(H,
    23,24);
    MDLAYXJCVDNKAB-UHFFFAOYSA-N    		 CC(C)(C)n1cc2c(n1)C(=O)CC3(O2)CCN(CC3)C(
    =O)c4ccc5c(c4)c[nH]n5; CC(C)(C)n1cc2OC3(
    CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)CC(=O)c2n1
    ; O=C4c5nn(cc5OC3(CCN(C(=O)c2ccc1nncc1c2
    )CC3)C4)C(C)(C)C    		 2'-tert-butyl-1-(2H-indazol-5-ylcarbonyl)-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'(6'H)-one
    4724
    3W3
    CHEMBL3402960
    ZINC000059971236    		 2 C9 H11 N O3 S InChI=1S/C9H11NO3S/c1-2-7
    -13-8-3-5-9(6-4-8)14(10,1
    1)12/h2-6H,1,7H2,(H2,10,1
    1,12);
    OYORSBMGLVESSS-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(OCC=C)cc1; C=CCOc1ccc(
    cc1)S(=O)(=O)N; O=S(=O)(N)c1ccc(OC\C=C)c
    c1    		 4-(allyloxy)benzenesulfonamide;
    4-(prop-2-en-1-yloxy)benzenesulfonamide
    4725
    3W4
    ZINC000073219607    		 1 C27 H30 N2 O5 S InChI=1S/C27H30N2O5S/c30-
    26(28-23-2-1-17-35(32,33)
    18-23)21-5-9-25(10-6-21)3
    4-24-7-3-20(4-8-24)11-14-
    27(31)19-29-15-12-22(27)1
    3-16-29/h3-10,22-23,31H,1
    -2,12-13,15-19H2,(H,28,30
    )/t23-,27+/m1/s1;
    IOEYWFCDGXVEFG-KCWPFWIISA-N    		 c1cc(ccc1C#C[C@@]2(CN3CCC2CC3)O)Oc4ccc(c
    c4)C(=O)N[C@@H]5CCCS(=O)(=O)C5; c1cc(ccc
    1C#CC2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)NC5C
    CCS(=O)(=O)C5; O=S5(=O)CCCC(NC(=O)c4ccc(
    Oc3ccc(C#CC2(O)C1CCN(CC1)C2)cc3)cc4)C5;
    O[C]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=
    O)N[CH]5CCC[S](=O)(=O)C5)cc3; O[C@]1(CN2
    CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)N[C@@H]
    5CCC[S](=O)(=O)C5)cc3    		 N-[(3R)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide
    4726
    3W5
    ZINC000073219611    		 1 C27 H30 N2 O5 S InChI=1S/C27H30N2O5S/c30-
    26(28-23-2-1-17-35(32,33)
    18-23)21-5-9-25(10-6-21)3
    4-24-7-3-20(4-8-24)11-14-
    27(31)19-29-15-12-22(27)1
    3-16-29/h3-10,22-23,31H,1
    -2,12-13,15-19H2,(H,28,30
    )/t23-,27-/m0/s1;
    IOEYWFCDGXVEFG-HOFKKMOUSA-N    		 c1cc(ccc1C#CC2(CN3CCC2CC3)O)Oc4ccc(cc4)C
    (=O)NC5CCCS(=O)(=O)C5; c1cc(ccc1C#C[C@@]
    2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)N[C@H]5CC
    CS(=O)(=O)C5; O[C@]1(CN2CCC1CC2)C#Cc3ccc
    (Oc4ccc(cc4)C(=O)N[C@H]5CCC[S](=O)(=O)C5
    )cc3; O=S5(=O)CCCC(NC(=O)c4ccc(Oc3ccc(C#
    CC2(O)C1CCN(CC1)C2)cc3)cc4)C5; O[C]1(CN2
    CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)N[CH]5C
    CC[S](=O)(=O)C5)cc3    		 N-[(3S)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide
    4727
    3W6
    CHEMBL3402959
    ZINC000037023814    		 3 C9 H13 N O3 S InChI=1S/C9H13NO3S/c1-2-7
    -13-8-3-5-9(6-4-8)14(10,1
    1)12/h3-6H,2,7H2,1H3,(H2,
    10,11,12);
    GWLVKQMJYAXAFM-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccc(OCCC)cc1; CCCOc1ccc(cc1)
    S(=O)(=O)N; CCCOc1ccc(cc1)[S](N)(=O)=O    		 4-propoxybenzenesulfonamide
    4728
    3W7
    CHEMBL3359262
    ZINC000117440564    		 4 C22 H25 N5 O2 InChI=1S/C22H25N5O2/c1-14
    (2)27-20-17(13-24-27)10-2
    2(11-19(20)28)5-7-26(8-6-
    22)21(29)15-3-4-18-16(9-1
    5)12-23-25-18/h3-4,9,12-1
    4H,5-8,10-11H2,1-2H3,(H,2
    3,25);
    BJMKYJZZEBEMKH-UHFFFAOYSA-N    		 O=C2c1c(cnn1C(C)C)CC5(C2)CCN(C(=O)c3cc4c
    nnc4cc3)CC5; CC(C)n1c2c(cn1)CC3(CCN(CC3)
    C(=O)c4ccc5c(c4)c[nH]n5)CC2=O; CC(C)n1nc
    c2CC3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)CC(=
    O)c12    		 1'-(2H-indazol-5-ylcarbonyl)-1-(propan-2-yl)-1,4-dihydrospiro[indazole-5,4'-piperidin]-7(6H)-one
    4729
    3W8
    CHEMBL3402958
    ZINC000003885122    		 4 C8 H11 N O3 S InChI=1S/C8H11NO3S/c1-2-1
    2-7-3-5-8(6-4-7)13(9,10)1
    1/h3-6H,2H2,1H3,(H2,9,10,
    11);
    ILKGEOVHANZEFC-UHFFFAOYSA-N    		 CCOc1ccc(cc1)S(=O)(=O)N; O=S(=O)(N)c1ccc
    (OCC)cc1; CCOc1ccc(cc1)[S](N)(=O)=O    		 4-ethoxybenzenesulfonamide
    4730
    3W9
    CHEMBL3416563
    ZINC000000157147    		 8 C11 H15 N O InChI=1S/C11H15NO/c1-3-12
    (4-2)11-7-5-10(9-13)6-8-1
    1/h5-9H,3-4H2,1-2H3;
    MNFZZNNFORDXSV-UHFFFAOYSA-N    		 CCN(CC)c1ccc(C=O)cc1; O=Cc1ccc(N(CC)CC)c
    c1; CCN(CC)c1ccc(cc1)C=O    		 4-(diethylamino)benzaldehyde
    4731
    3WA
    CHEMBL122927
    ZINC000000167708    		 1 C7 H6 N4 O InChI=1S/C7H6N4O/c8-6-5-4
    (12)1-2-9-7(5)11-3-10-6/h
    1-3H,(H3,8,9,10,11,12);
    BGXMRRHONOWTLI-UHFFFAOYSA-N    		 Nc1ncnc2NC=CC(=O)c12; O=C2c1c(ncnc1N)NC=
    C2; c1nc(c2c(n1)NC=CC2=O)N    		 4-aminopyrido[2,3-d]pyrimidin-5(8H)-one
    4732
    3WB    		 0 C40 H26 N12 Ru InChI=1S/C20H14N4.2C10H6N
    4.Ru/c1-11-9-12(2)16-15(1
    0-11)23-19-13-5-3-7-21-17
    (13)18-14(20(19)24-16)6-4
    -8-22-18;2*1-2-8-10(14-6-
    4-12-8)9-7(1)11-3-5-13-9;
    /h3-10H,1-2H3;2*1-6H;;
    WQROJLKAUDYHPI-UHFFFAOYSA-N    		 Cc1cc(c2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[R
    u]78([N]5=CC=C4)([N]9=CC=Nc1c9c2c(cc1)N=
    CC=[N]72)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]81
    )C; n3c2ccc1nccnc1c2n(cc3)[Ru]9(n5c4c8c(
    c6nc7c(nc6c4ccc5)cc(cc7C)C)cccn89)nccc(n
    ccn)cccncc; [Ru].Cc1cc(C)c2nc3c4cccnc4c5
    ncccc5c3nc2c1.c6cnc7c(ccc8nccnc78)n6.c9c
    ncc(cccnccnc)n9    		 (10,12-dimethyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium
    4733
    3WC
    CHEMBL1559535
    ZINC000095067845    		 2 C14 H17 N3 InChI=1S/C14H17N3/c1-11-1
    0-14(17-8-6-15-7-9-17)16-
    13-5-3-2-4-12(11)13/h2-5,
    10,15H,6-9H2,1H3;
    LCRABWZMGNEZJV-UHFFFAOYSA-N    		 Cc1cc(nc2c1cccc2)N3CCNCC3; Cc1cc(nc2cccc
    c12)N3CCNCC3; n1c3c(c(cc1N2CCNCC2)C)cccc
    3    		 4-METHYL-2-(PIPERAZIN-1-YL) QUINOLINE
    4734
    3WD
    CHEMBL3359827
    ZINC000205743654    		 3 C39 H62 N6 O6 S InChI=1S/C39H62N6O6S/c1-1
    1-25(4)33(44(8)37(48)32(2
    4(2)3)43-38(49)39(6,7)40)
    30(50-9)23-31(46)45-20-15
    -18-29(45)34(51-10)26(5)3
    5(47)42-28(36-41-19-21-52
    -36)22-27-16-13-12-14-17-
    27/h12-14,16-17,19,21,24-
    26,28-30,32-34H,11,15,18,
    20,22-23,40H2,1-10H3,(H,4
    2,47)(H,43,49)/t25-,26+,2
    8-,29-,30+,32-,33-,34+/m0
    /s1;
    QAAFNSMAIAVCHE-BZLYQNAUSA-N    		 O=C(NC(c1nccs1)Cc2ccccc2)C(C)C(OC)C3N(C(
    =O)CC(OC)C(N(C(=O)C(NC(=O)C(N)(C)C)C(C)C
    )C)C(C)CC)CCC3; CC[C@H](C)[C@@H]([C@@H](
    CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)
    N[C@@H](Cc2ccccc2)c3sccn3)OC)N(C)C(=O)[C
    @@H](NC(=O)C(C)(C)N)C(C)C; CCC(C)C(C(CC(
    =O)N1CCCC1C(C(C)C(=O)NC(Cc2ccccc2)c3nccs
    3)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C)(C)N;
    CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H
    ]1[C@@H]([C@@H](C)C(=O)N[C@@H](Cc2ccccc2
    )c3nccs3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=
    O)C(C)(C)N; CC[CH](C)[CH]([CH](CC(=O)N1C
    CC[CH]1[CH](OC)[CH](C)C(=O)N[CH](Cc2cccc
    c2)c3sccn3)OC)N(C)C(=O)[CH](NC(=O)C(C)(C
    )N)C(C)C
    4735
    3WE
    ZINC000263621059    		 3 C15 H14 Br N5 O InChI=1S/C15H14BrN5O/c16-
    10-8-4-1-2-5-9(8)21-11(10
    )12(22)20-7-3-6-15(20)13(
    21)18-14(17)19-15/h1-2,4-
    5,13H,3,6-7H2,(H3,17,18,1
    9)/t13-,15+/m0/s1;
    STFYSQROIBDKFP-DZGCQCFKSA-N    		 c1ccc2c(c1)c(c3n2C4C5(CCCN5C3=O)NC(=N)N4
    )Br; Brc1c2ccccc2n3[C@@H]4NC(=N)N[C@@]45
    CCCN5C(=O)c13; [H]/N=C/1\N[C@@H]2[C@@]3(
    N1)CCCN3C(=O)c4n2c5ccccc5c4Br; Brc1c2ccc
    cc2n3[CH]4NC(=N)N[C]45CCCN5C(=O)c13; Brc
    2c1ccccc1n3c2C(=O)N5C4(NC(=[N@H])NC34)CC
    C5    		 (2E,3aR,14aS)-9-bromo-2-imino-1,2,3,5,6,14a-hexahydro-4H,8H-imidazo[4',5':5,6]pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-8-one
    4736
    3WF
    CHEMBL691
    DB00977
    ZINC000003812897    		 6 C20 H24 O2 InChI=1S/C20H24O2/c1-3-20
    (22)11-9-18-17-6-4-13-12-
    14(21)5-7-15(13)16(17)8-1
    0-19(18,20)2/h1,5,7,12,16
    -18,21-22H,4,6,8-11H2,2H3
    /t16-,17-,18+,19+,20+/m1/
    s1;
    BFPYWIDHMRZLRN-SLHNCBLASA-N    		 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@
    @H]1CC[C@@]2(O)C#C; C[C]12CC[CH]3[CH](CC
    c4cc(O)ccc34)[CH]1CC[C]2(O)C#C; C[C@]12C
    C[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(
    C#C)O)O; CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C
    )O)O; Oc1cc4c(cc1)C3CCC2(C(CCC2(C#C)O)C3
    CC4)C    		 Ethinyl estradiol
    4737
    3WG
    ZINC000100830603    		 1 C10 H5 Cl9 InChI=1S/C10H5Cl9/c11-3-1
    -2(4(12)5(3)13)9(17)7(15)
    6(14)8(1,16)10(9,18)19/h1
    -5H/t1-,2+,3+,4-,5-,8+,9-;
    OCHOKXCPKDPNQU-DFACZZRHSA-N    		 C12C(C(C(C1Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)
    Cl)Cl)Cl)Cl; Cl[CH]1[CH](Cl)[CH]2[CH]([C
    H]1Cl)[C]3(Cl)C(=C(Cl)[C]2(Cl)C3(Cl)Cl)C
    l; Cl[C@H]1[C@H](Cl)[C@@H]2[C@H]([C@@H]1
    Cl)[C@]3(Cl)C(=C(Cl)[C@@]2(Cl)C3(Cl)Cl)C
    l; [C@@H]12[C@@H]([C@H](C([C@H]1Cl)Cl)Cl
    )[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl;
    ClC2=C(Cl)C3(Cl)C1C(Cl)C(Cl)C(Cl)C1C2(C
    l)C3(Cl)Cl    		 Trans-nonachlor
    4738
    3WH
    ZINC000263620250    		 2 C20 H23 I N6 O InChI=1S/C20H23IN6O/c1-2-
    22-20(28)27-9-7-13(8-10-2
    7)25-19-24-12-16(21)18(26
    -19)15-11-23-17-6-4-3-5-1
    4(15)17/h3-6,11-13,23H,2,
    7-10H2,1H3,(H,22,28)(H,24
    ,25,26);
    AUFRUDIABNXVLI-UHFFFAOYSA-N    		 O=C(NCC)N4CCC(Nc3nc(c2c1ccccc1nc2)c(I)cn
    3)CC4; CCNC(=O)N1CCC(CC1)Nc2ncc(c(n2)c3c
    [nH]c4c3cccc4)I; CCNC(=O)N1CCC(CC1)Nc2nc
    c(I)c(n2)c3c[nH]c4ccccc34    		 N-ethyl-4-{[4-(1H-indol-3-yl)-5-iodopyrimidin-2-yl]amino}piperidine-1-carboxamide
    4739
    3WJ
    CHEMBL3353016
    ZINC000136785940    		 1 C13 H11 N5 O InChI=1S/C13H11N5O/c14-8-
    1-3-9(4-2-8)18-6-5-10(19)
    11-12(15)16-7-17-13(11)18
    /h1-7H,14H2,(H2,15,16,17);
    VKOOVQQNRDYNBW-UHFFFAOYSA-N    		 Nc1ccc(cc1)N2C=CC(=O)c3c(N)ncnc23; c1cc(
    ccc1N)N2C=CC(=O)c3c2ncnc3N; O=C2c1c(ncnc
    1N)N(C=C2)c3ccc(N)cc3    		 4-amino-8-(4-aminophenyl)pyrido[2,3-d]pyrimidin-5(8H)-one
    4740
    3WK
    ZINC000263620444    		 1 C13 H11 N5 O InChI=1S/C13H11N5O/c14-8-
    1-3-9(4-2-8)18-13-11-10(1
    9)5-6-15-12(11)16-7-17-13
    /h1-4,6-7H,5,14H2,(H,16,1
    7,18);
    FWUUBTREFIXWHX-UHFFFAOYSA-N    		 O=C1c2c(ncnc2N=CC1)Nc3ccc(N)cc3; c1cc(cc
    c1N)Nc2c3c(ncn2)N=CCC3=O; Nc1ccc(Nc2ncnc
    3N=CCC(=O)c23)cc1    		 4-[(4-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-one
    4741
    3WL
    CHEMBL8260
    DB16101
    ZINC000003871633    		 12 C15 H10 O5 InChI=1S/C15H10O5/c16-9-6
    -11(8-4-2-1-3-5-8)20-12-7
    -10(17)14(18)15(19)13(9)1
    2/h1-7,17-19H;
    FXNFHKRTJBSTCS-UHFFFAOYSA-N    		 c1ccc(cc1)C2=CC(=O)c3c(cc(c(c3O)O)O)O2;
    Oc1cc2OC(=CC(=O)c2c(O)c1O)c3ccccc3; O=C1
    c3c(O)c(O)c(O)cc3OC(=C1)c2ccccc2    		 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one;
    Baicalein
    4742
    3WM
    ZINC000098208471    		 2 C39 H76 O5 InChI=1S/C39H76O5/c1-3-5-
    7-9-11-13-15-17-19-21-23-
    25-27-29-31-33-38(41)43-3
    6-37(35-40)44-39(42)34-32
    -30-28-26-24-22-20-18-16-
    14-12-10-8-6-4-2/h19-22,3
    7-42H,3-18,23-36H2,1-2H3/
    b21-19-,22-20+/t37-,38+,3
    9-/m0/s1;
    OBURSNHVDFVKSA-YKKXEANNSA-N    		 CCCCCCCCC\C=C/CCCCCC[C@H](O)OC[C@H](CO)O
    [C@H](O)CCCCCC/C=C/CCCCCCCCC; OC(OC(COC(
    O)CCCCCC\C=C/CCCCCCCCC)CO)CCCCCC/C=C/CCC
    CCCCCC; CCCCCCCCCC=CCCCCCCC(O)OCC(CO)OC(
    CCCCCCC=CCCCCCCCCC)O; CCCCCCCCC/C=C\CCCC
    CC[C@H](O)OC[C@H](CO)O[C@@H](CCCCCC/C=C/
    CCCCCCCCC)O; CCCCCCCCCC=CCCCCCC[CH](O)OC
    [CH](CO)O[CH](O)CCCCCCC=CCCCCCCCCC    		 (1S,8E,1'R,8'Z)-1,1'-{[(2S)-3-hydroxypropane-1,2-diyl]bis(oxy)}bisoctadec-8-en-1-ol
    4743
    3WN
    CHEMBL3353018
    ZINC000263621342    		 1 C13 H11 N5 O InChI=1S/C13H11N5O/c14-8-
    2-1-3-9(6-8)18-13-11-10(1
    9)4-5-15-12(11)16-7-17-13
    /h1-7H,14H2,(H2,15,16,17,
    18,19);
    ZHTCGJQGXHCVHH-UHFFFAOYSA-N    		 Nc1cccc(Nc2ncnc3NC=CC(=O)c23)c1; O=C3c1c
    (ncnc1Nc2cccc(N)c2)NC=C3; c1cc(cc(c1)Nc2
    c3c(ncn2)NC=CC3=O)N    		 4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(8H)-one
    4744
    3WO
    ZINC000263620914    		 1 C13 H11 N5 O InChI=1S/C13H11N5O/c14-8-
    2-1-3-9(6-8)18-13-11-10(1
    9)4-5-15-12(11)16-7-17-13
    /h1-3,5-7H,4,14H2,(H,16,1
    7,18);
    PWIXWXGXVKPITN-UHFFFAOYSA-N    		 c1cc(cc(c1)Nc2c3c(ncn2)N=CCC3=O)N; Nc1cc
    cc(Nc2ncnc3N=CCC(=O)c23)c1; O=C1c2c(ncnc
    2N=CC1)Nc3cccc(N)c3    		 4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-one
    4745
    3WP
    CHEMBL3414702
    ZINC000221483782    		 1 C11 H12 F2 N2 S InChI=1S/C11H12F2N2S/c1-1
    1(4-5-16-10(14)15-11)8-3-
    2-7(12)6-9(8)13/h2-3,6H,4
    -5H2,1H3,(H2,14,15)/t11-/
    m0/s1;
    JRYNZJXSUKTLGF-NSHDSACASA-N    		 CC1(CCSC(=N1)N)c2ccc(cc2F)F; Fc1ccc(c(F)
    c1)C2(N=C(SCC2)N)C; C[C]1(CCSC(=N1)N)c2c
    cc(F)cc2F; C[C@]1(CCSC(=N1)N)c2ccc(cc2F)
    F; C[C@]1(CCSC(=N1)N)c2ccc(F)cc2F    		 (4S)-4-(2,4-difluorophenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
    4746
    3WQ
    CHEMBL3739699
    ZINC000095930485    		 2 C20 H21 N O4 S InChI=1S/C20H21NO4S/c1-4-
    11-25-15-9-10-21-18(14(2)
    22)13-17(19(21)12-15)16-7
    -5-6-8-20(16)26(3,23)24/h
    5-10,12-13H,4,11H2,1-3H3;
    KHWCPNJRJCNVRI-UHFFFAOYSA-N    		 CCCOc1ccn2c(c1)c(cc2C(=O)C)c3ccccc3S(=O)
    (=O)C; O=S(=O)(c3ccccc3c1cc(C(=O)C)n2c1c
    c(OCCC)cc2)C; CCCOc1ccn2c(cc(c2c1)c3cccc
    c3[S](C)(=O)=O)C(C)=O    		 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone
    4747
    3WR
    ZINC000136599132    		 1 C21 H14 F4 N6 O2 InChI=1S/C21H14F4N6O2/c22
    -14-6-1-11(21(23,24)25)9-
    15(14)30-20(33)29-12-2-4-
    13(5-3-12)31-8-7-16(32)17
    -18(26)27-10-28-19(17)31/
    h1-10H,(H2,26,27,28)(H2,2
    9,30,33);
    OWKPAZCWJGPSQU-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)Nc2cc(ccc2F)C(F)(F)F)N3C=
    CC(=O)c4c3ncnc4N; FC(F)(F)c1cc(c(F)cc1)N
    C(=O)Nc2ccc(cc2)N4c3ncnc(c3C(=O)C=C4)N;
    Nc1ncnc2N(C=CC(=O)c12)c3ccc(NC(=O)Nc4cc(
    ccc4F)C(F)(F)F)cc3    		 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8(5H)-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
    4748
    3WS
    CHEMBL1916079
    ZINC000000403027    		 0 C5 H11 N O2 InChI=1S/C5H11NO2/c1-5(2,
    6-3)4(7)8/h6H,1-3H3,(H,7,
    8);
    DLAMVQGYEVKIRE-UHFFFAOYSA-N    		 O=C(O)C(NC)(C)C; CC(C)(C(=O)O)NC; CNC(C)
    (C)C(O)=O    		 N,2-dimethyl-L-alanine
    4749
    3WT    		 0 C10 H21 N O3 InChI=1S/C10H21NO3/c1-5-7
    (2)10(11-3)8(14-4)6-9(12)
    13/h7-8,10-11H,5-6H2,1-4H
    3,(H,12,13)/t7-,8+,10-/m0
    /s1;
    GHCBYDBRCQYPPL-XKSSXDPKSA-N    		 CCC(C)C(C(CC(=O)O)OC)NC; CC[CH](C)[CH](N
    C)[CH](CC(O)=O)OC; O=C(O)CC(OC)C(NC)C(C)
    CC; CC[C@H](C)[C@@H]([C@@H](CC(=O)O)OC)N
    C; CC[C@H](C)[C@H](NC)[C@@H](CC(O)=O)OC    		 (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoic acid
    4750
    3WU    		 0 C9 H17 N O3 InChI=1S/C9H17NO3/c1-6(9(
    11)12)8(13-2)7-4-3-5-10-7
    /h6-8,10H,3-5H2,1-2H3,(H,
    11,12)/t6-,7+,8-/m1/s1;
    ZGUZUQVQUIZGGC-GJMOJQLCSA-N    		 CC(C(C1CCCN1)OC)C(=O)O; CO[CH]([CH](C)C(
    O)=O)[CH]1CCCN1; CO[C@H]([C@@H](C)C(O)=O
    )[C@@H]1CCCN1; O=C(O)C(C(OC)C1NCCC1)C; C
    [C@H]([C@H]([C@@H]1CCCN1)OC)C(=O)O    		 (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid
    4751
    3WV
    ZINC000220065093    		 3 C38 H63 N5 O8 InChI=1S/C38H63N5O8/c1-12
    -24(4)32(42(9)35(46)31(23
    (2)3)41-37(49)38(6,7)39-8
    )29(50-10)22-30(44)43-20-
    16-19-28(43)33(51-11)25(5
    )34(45)40-27(36(47)48)21-
    26-17-14-13-15-18-26/h13-
    15,17-18,23-25,27-29,31-3
    3,39H,12,16,19-22H2,1-11H
    3,(H,40,45)(H,41,49)(H,47
    ,48)/t24-,25+,27-,28-,29+
    ,31-,32-,33+/m0/s1;
    ZNENPPNSQVNMCG-BZXSYZDRSA-N    		 CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(Cc2
    ccccc2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(
    =O)C(C)(C)NC; CC[C@H](C)[C@@H]([C@@H](CC
    (=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[
    C@@H](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[C@@H
    ](NC(=O)C(C)(C)NC)C(C)C; CC[CH](C)[CH]([
    CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)
    N[CH](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[CH](
    NC(=O)C(C)(C)NC)C(C)C; CC[C@H](C)[C@@H](
    [C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)
    C(=O)N[C@@H](Cc2ccccc2)C(=O)O)OC)OC)N(C)
    C(=O)[C@H](C(C)C)NC(=O)C(C)(C)NC; O=C(N2
    C(C(OC)C(C(=O)NC(C(=O)O)Cc1ccccc1)C)CCC2
    )CC(OC)C(N(C(=O)C(NC(=O)C(NC)(C)C)C(C)C)
    C)C(C)CC    		 N,2-dimethyl-L-alanyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
    4752
    3WW
    ZINC000006575219    		 0 C11 H12 N2 S InChI=1S/C11H12N2S/c12-10
    (11-13-6-7-14-11)8-9-4-2-
    1-3-5-9/h1-7,10H,8,12H2/t
    10-/m0/s1;
    ADXGZQRJIYRSGK-JTQLQIEISA-N    		 N[C@@H](Cc1ccccc1)c2sccn2; c1ccc(cc1)C[C
    @@H](c2nccs2)N; c1ccc(cc1)CC(c2nccs2)N;
    N[CH](Cc1ccccc1)c2sccn2; n1ccsc1C(N)Cc2c
    cccc2    		 (1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethanamine
    4753
    3WX
    ZINC000001655434    		 0 C6 H11 N O2 InChI=1S/C6H11NO2/c1-6(5(
    8)9)3-2-4-7-6/h7H,2-4H2,1
    H3,(H,8,9)/t6-/m0/s1;
    LWHHAVWYGIBIEU-LURJTMIESA-N    		 C[C@]1(CCCN1)C(=O)O; C[C@]1(CCCN1)C(O)=O
    ; CC1(CCCN1)C(=O)O; C[C]1(CCCN1)C(O)=O;
    O=C(O)C1(NCCC1)C    		 2-methyl-L-proline
    4754
    3WY
    ZINC000205721871    		 3 C39 H63 N5 O8 InChI=1S/C39H63N5O8/c1-10
    -25(4)33(43(7)36(47)32(24
    (2)3)42-38(50)39(6)19-15-
    20-40-39)30(51-8)23-31(45
    )44-21-14-18-29(44)34(52-
    9)26(5)35(46)41-28(37(48)
    49)22-27-16-12-11-13-17-2
    7/h11-13,16-17,24-26,28-3
    0,32-34,40H,10,14-15,18-2
    3H2,1-9H3,(H,41,46)(H,42,
    50)(H,48,49)/t25-,26+,28-
    ,29-,30+,32-,33-,34+,39-/
    m0/s1;
    IHPVMHRTGNEZNG-SJZZQOMKSA-N    		 CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](
    OC)[CH](C)C(=O)N[CH](Cc2ccccc2)C(O)=O)OC
    )N(C)C(=O)[CH](NC(=O)[C]3(C)CCCN3)C(C)C;
    CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(Cc
    2ccccc2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC
    (=O)C3(CCCN3)C; CC[C@H](C)[C@@H]([C@@H](
    CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[
    C@@H](Cc2ccccc2)C(=O)O)OC)OC)N(C)C(=O)[C
    @H](C(C)C)NC(=O)[C@@]3(CCCN3)C; O=C(N2C(
    C(OC)C(C(=O)NC(C(=O)O)Cc1ccccc1)C)CCC2)C
    C(OC)C(N(C(=O)C(NC(=O)C3(NCCC3)C)C(C)C)C
    )C(C)CC; CC[C@H](C)[C@@H]([C@@H](CC(=O)N
    1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H]
    (Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[C@@H](NC(
    =O)[C@]3(C)CCCN3)C(C)C    		 2-methyl-L-prolyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
    4755
    3WZ
    ZINC000205760563    		 3 C37 H61 N5 O8 InChI=1S/C37H61N5O8/c1-11
    -23(4)31(41(8)34(45)30(22
    (2)3)40-36(48)37(6,7)38)2
    8(49-9)21-29(43)42-19-15-
    18-27(42)32(50-10)24(5)33
    (44)39-26(35(46)47)20-25-
    16-13-12-14-17-25/h12-14,
    16-17,22-24,26-28,30-32H,
    11,15,18-21,38H2,1-10H3,(
    H,39,44)(H,40,48)(H,46,47
    )/t23-,24+,26-,27-,28+,30
    -,31-,32+/m0/s1;
    GWCZDVOUHUUMOE-RWBRZFBUSA-N    		 CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]
    1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc
    2)C(O)=O)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C
    )N)C(C)C; CC[C@H](C)[C@@H]([C@@H](CC(=O)
    N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](
    Cc2ccccc2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(
    C)C)NC(=O)C(C)(C)N; CCC(C)C(C(CC(=O)N1CC
    CC1C(C(C)C(=O)NC(Cc2ccccc2)C(=O)O)OC)OC)
    N(C)C(=O)C(C(C)C)NC(=O)C(C)(C)N; CC[CH](
    C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH]
    (C)C(=O)N[CH](Cc2ccccc2)C(O)=O)OC)N(C)C(
    =O)[CH](NC(=O)C(C)(C)N)C(C)C; O=C(N2C(C(
    OC)C(C(=O)NC(C(=O)O)Cc1ccccc1)C)CCC2)CC(
    OC)C(N(C(=O)C(NC(=O)C(N)(C)C)C(C)C)C)C(C
    )CC    		 2-methyl-L-alanyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
    4756
    3X0
    ZINC000142623521    		 1 C18 H17 Cl N4 InChI=1S/C18H17ClN4/c1-12
    -11-22(15-9-7-14(19)8-10-
    15)16-5-3-4-6-17(16)23-13
    (2)20-21-18(12)23/h3-10,1
    2H,11H2,1-2H3/t12-/m1/s1;
    DGXRMQACSNETBM-GFCCVEGCSA-N    		 Cc1nnc2n1-c3ccccc3N(C[C@H]2C)c4ccc(cc4)C
    l; C[CH]1CN(c2ccc(Cl)cc2)c3ccccc3n4c(C)n
    nc14; Clc4ccc(N3c1c(cccc1)n2c(nnc2C(C3)C
    )C)cc4; C[C@@H]1CN(c2ccc(Cl)cc2)c3ccccc3
    n4c(C)nnc14; Cc1nnc2n1-c3ccccc3N(CC2C)c4
    ccc(cc4)Cl    		 (4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
    4757
    3X1
    CHEMBL4281333
    ZINC000001689827    		 2 C12 H22 O2 InChI=1S/C12H22O2/c1-2-3-
    4-5-6-7-8-9-10-11-12(13)1
    4/h10-11H,2-9H2,1H3,(H,13
    ,14)/b11-10+;
    PAWGRNGPMLVJQH-ZHACJKMWSA-N    		 CCCCCCCCC/C=C/C(=O)O; CCCCCCCCCC=CC(O)=O
    ; CCCCCCCCCC=CC(=O)O; O=C(O)/C=C/CCCCCCC
    CC; CCCCCCCCC/C=C/C(O)=O    		 (2E)-dodec-2-enoic acid
    4758
    3X2
    CHEMBL3896992
    ZINC000098208472    		 1 C17 H12 Cl N3 O2 S InChI=1S/C17H12ClN3O2S/c1
    8-14-8-4-3-7-13(14)15-10-
    24-17(20-15)21-19-9-11-5-
    1-2-6-12(11)16(22)23/h1-1
    0H,(H,20,21)(H,22,23)/b19
    -9+;
    DDEIFUOYHWEWSS-DJKKODMXSA-N    		 OC(=O)c1ccccc1/C=N/Nc2scc(n2)c3ccccc3Cl;
    O=C(O)c3c(/C=N/Nc1nc(cs1)c2ccccc2Cl)ccc
    c3; c1ccc(c(c1)/C=N/Nc2nc(cs2)c3ccccc3Cl
    )C(=O)O; OC(=O)c1ccccc1C=NNc2scc(n2)c3cc
    ccc3Cl; c1ccc(c(c1)C=NNc2nc(cs2)c3ccccc3
    Cl)C(=O)O    		 2-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid
    4759
    3X3
    ZINC000000386626    		 4 C18 H14 N4 O2 InChI=1S/C18H14N4O2/c1-2-
    7-14(8-3-1)22-20-18(19-21
    -22)16-10-4-5-11-17(16)24
    -13-15-9-6-12-23-15/h1-12
    H,13H2;
    SEBHGPQMDPTLAQ-UHFFFAOYSA-N    		 C(Oc1ccccc1c2nnn(n2)c3ccccc3)c4occc4; O(
    c3c(c1nn(nn1)c2ccccc2)cccc3)Cc4occc4; c1
    ccc(cc1)n2nc(nn2)c3ccccc3OCc4ccco4    		 5-[2-(FURAN-2-YLMETHOXY)PHENYL]-2-PHENYLTETRAZOLE
    4760
    3X4
    ZINC000263620531    		 1 C20 H26 N4 O6 InChI=1S/C20H26N4O6/c1-20
    (2,19(30)22-10-6-5-9-14(2
    1)18(28)29)23-15(25)11-24
    -16(26)12-7-3-4-8-13(12)1
    7(24)27/h3-4,7-8,14H,5-6,
    9-11,21H2,1-2H3,(H,22,30)
    (H,23,25)(H,28,29)/t14-/m
    1/s1;
    HSKHXKLBWCBTSW-CQSZACIVSA-N    		 CC(C)(NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NC
    CCC[C@@H](N)C(O)=O; C(C(NCCCCC(C(O)=O)N)
    =O)(NC(=O)CN2C(=O)c1ccccc1C2=O)(C)C; CC(
    C)(C(=O)NCCCC[C@H](C(=O)O)N)NC(=O)CN1C(=
    O)c2ccccc2C1=O; CC(C)(NC(=O)CN1C(=O)c2cc
    ccc2C1=O)C(=O)NCCCC[CH](N)C(O)=O; CC(C)(
    C(=O)NCCCCC(C(=O)O)N)NC(=O)CN1C(=O)c2ccc
    cc2C1=O    		 N~6~-{N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-2-methyl-D-alanyl}-D-lysine
    4761
    3X5
    CHEMBL3402620
    ZINC000223776103    		 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+/m0/s
    1;
    VZCULZJNALRGNB-DNZWLJDLSA-N    		 O=CC(NCC3N(C(=O)c2ccc(c1ccccc1)cc2)CC4CC
    CCC4C3)Cc5cncn5; c1ccc(cc1)c2ccc(cc2)C(=
    O)N3CC4CCCCC4CC3CNC(Cc5cnc[nH]5)C=O; c1c
    cc(cc1)c2ccc(cc2)C(=O)N3C[C@@H]4CCCC[C@H
    ]4C[C@@H]3CN[C@@H](Cc5cnc[nH]5)C=O; O=C[
    CH](Cc1[nH]cnc1)NC[CH]2C[CH]3CCCC[CH]3CN
    2C(=O)c4ccc(cc4)c5ccccc5; O=C[C@H](Cc1[n
    H]cnc1)NC[C@H]2C[C@@H]3CCCC[C@H]3CN2C(=O
    )c4ccc(cc4)c5ccccc5    		 (2S)-2-({[(3R,4aS,8aR)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
    4762
    3X6
    CHEMBL3342966
    ZINC000222275052    		 3 C21 H16 Cl N3 O4 InChI=1S/C21H16ClN3O4/c22
    -16-12-15(4-3-8-23)13-17(
    14-16)29-19-6-2-1-5-18(19
    )28-11-10-25-9-7-20(26)24
    -21(25)27/h1-7,9,12-14H,1
    0-11H2,(H,24,26,27)/b4-3+;
    QQWLDKMLZHRQRI-ONEGZZNKSA-N    		 Clc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(\C
    =C\C#N)c1; N#C\C=C\c3cc(Oc2ccccc2OCCN1C=
    CC(=O)NC1=O)cc(Cl)c3; c1ccc(c(c1)OCCN2C=
    CC(=O)NC2=O)Oc3cc(cc(c3)Cl)C=CC#N; Clc1c
    c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(C=CC#N)
    c1; c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cc(
    cc(c3)Cl)/C=C/C#N    		 (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
    4763
    3X7
    CHEMBL3582201    		 1 C23 H21 N5 InChI=1S/C23H21N5/c24-12-
    19-11-20-21-10-18(13-26-2
    3(21)27-22(20)14-25-19)17
    -6-4-16(5-7-17)15-28-8-2-
    1-3-9-28/h4-7,10-11,13-14
    H,1-3,8-9,15H2,(H,26,27);
    PPYHOOZGDDPLKM-UHFFFAOYSA-N    		 N#Cc5ncc2c(c1cc(cnc1n2)c3ccc(cc3)CN4CCCC
    C4)c5; N#Cc1cc2c([nH]c3ncc(cc23)c4ccc(CN
    5CCCCC5)cc4)cn1; c1cc(ccc1CN2CCCCC2)c3cc
    4c5cc(ncc5[nH]c4nc3)C#N    		 3-[4-(piperidin-1-ylmethyl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
    4764
    3X8
    CHEMBL1170072
    ZINC000084566672    		 10 C18 H20 O6 InChI=1S/C18H20O6/c19-10-
    14-15(20)16(21)17(22)18(2
    4-14)23-13-8-6-12(7-9-13)
    11-4-2-1-3-5-11/h1-9,14-2
    2H,10H2/t14-,15-,16+,17+,
    18+/m1/s1;
    SZBKRKVDBPBJHL-ZBRFXRBCSA-N    		 OC[C@H]1O[C@H](Oc2ccc(cc2)c3ccccc3)[C@@H
    ](O)[C@@H](O)[C@@H]1O; O(c2ccc(c1ccccc1)
    cc2)C3OC(C(O)C(O)C3O)CO; OC[CH]1O[CH](Oc
    2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O;
    c1ccc(cc1)c2ccc(cc2)OC3C(C(C(C(O3)CO)O)O
    )O; c1ccc(cc1)c2ccc(cc2)O[C@@H]3[C@H]([C
    @H]([C@@H]([C@H](O3)CO)O)O)O    		 biphenyl-4-yl alpha-D-mannopyranoside
    4765
    3X9
    ZINC000263621293    		 0 C12 H22 N2 O3 S2 InChI=1S/C12H22N2O3S2/c1-
    11(2)5-8(12(3,4)14(11)17)
    6-18-19-7-9(13)10(15)16/h
    5,9,17H,6-7,13H2,1-4H3,(H
    ,15,16)/t9-/m0/s1;
    YOCSTFQBYVJGAS-VIFPVBQESA-N    		 CC1(C=C(C(N1O)(C)C)CSSC[C@@H](C(=O)O)N)C
    ; CC1(C)C=C(CSSC[CH](N)C(O)=O)C(C)(C)N1O
    ; CC1(C)C=C(CSSC[C@H](N)C(O)=O)C(C)(C)N1
    O; O=C(O)C(N)CSSCC1=CC(N(O)C1(C)C)(C)C;
    CC1(C=C(C(N1O)(C)C)CSSCC(C(=O)O)N)C    		 3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}-L-alanine;
    CYS with MTSL
    4766
    3XA
    ZINC000049055306    		 2 C21 H27 F3 N4 O InChI=1S/C21H27F3N4O/c1-1
    4-7-18(28-20(25)8-14)9-15
    -11-27-12-19(15)29-6-5-26
    -13-21(23,24)16-3-2-4-17(
    22)10-16/h2-4,7-8,10,15,1
    9,26-27H,5-6,9,11-13H2,1H
    3,(H2,25,28)/t15-,19+/m0/
    s1;
    IRAITVAESBBILD-HNAYVOBHSA-N    		 Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3cccc(c3)F
    )(F)F; Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCC
    NCC(c3cccc(c3)F)(F)F; Cc1cc(N)nc(C[C@H]2
    CNC[C@H]2OCCNCC(F)(F)c3cccc(F)c3)c1; Cc1
    cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)c3cccc
    (F)c3)c1; Fc1cccc(c1)C(F)(F)CNCCOC2C(CNC
    2)Cc3nc(N)cc(c3)C    		 6-{[(3S,4S)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    4767
    3XB
    CHEMBL1614782
    ZINC000049055295    		 4 C21 H27 F3 N4 O InChI=1S/C21H27F3N4O/c1-1
    4-7-18(28-20(25)8-14)9-15
    -11-27-12-19(15)29-6-5-26
    -13-21(23,24)16-3-2-4-17(
    22)10-16/h2-4,7-8,10,15,1
    9,26-27H,5-6,9,11-13H2,1H
    3,(H2,25,28)/t15-,19+/m1/
    s1;
    IRAITVAESBBILD-BEFAXECRSA-N    		 Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c
    3cccc(c3)F)(F)F; Cc1cc(nc(c1)N)CC2CNCC2O
    CCNCC(c3cccc(c3)F)(F)F; Cc1cc(N)nc(C[C@@
    H]2CNC[C@@H]2OCCNCC(F)(F)c3cccc(F)c3)c1;
    Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)c3
    cccc(F)c3)c1; Fc1cccc(c1)C(F)(F)CNCCOC2C
    (CNC2)Cc3nc(N)cc(c3)C    		 6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    4768
    3XC
    CHEMBL1614783
    ZINC000064746416    		 2 C21 H27 F3 N4 O InChI=1S/C21H27F3N4O/c1-1
    4-8-18(28-20(25)9-14)10-1
    5-11-27-12-19(15)29-7-6-2
    6-13-21(23,24)16-2-4-17(2
    2)5-3-16/h2-5,8-9,15,19,2
    6-27H,6-7,10-13H2,1H3,(H2
    ,25,28)/t15-,19+/m1/s1;
    IFVHOVCZGYECQL-BEFAXECRSA-N    		 Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3ccc(cc3)F
    )(F)F; Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2O
    CCNCC(c3ccc(cc3)F)(F)F; Fc1ccc(cc1)C(F)(
    F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C; Cc1cc(N
    )nc(C[CH]2CNC[CH]2OCCNCC(F)(F)c3ccc(F)cc
    3)c1; Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNC
    C(F)(F)c3ccc(F)cc3)c1    		 6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    4769
    3XD
    ZINC000064746418    		 2 C21 H28 F2 N4 O InChI=1S/C21H28F2N4O/c1-1
    5-9-18(27-20(24)10-15)11-
    16-12-26-13-19(16)28-8-7-
    25-14-21(22,23)17-5-3-2-4
    -6-17/h2-6,9-10,16,19,25-
    26H,7-8,11-14H2,1H3,(H2,2
    4,27)/t16-,19+/m1/s1;
    RTMROEXMNLIGEG-APWZRJJASA-N    		 Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3ccccc3)(F
    )F; Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F
    )c3ccccc3)c1; Cc1cc(nc(c1)N)C[C@@H]2CNC[
    C@@H]2OCCNCC(c3ccccc3)(F)F; FC(F)(c1cccc
    c1)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C; Cc1cc(
    N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3ccc
    cc3)c1    		 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    4770
    3XE
    ZINC000064746420    		 2 C21 H32 F2 N4 O InChI=1S/C21H32F2N4O/c1-1
    5-9-18(27-20(24)10-15)11-
    16-12-26-13-19(16)28-8-7-
    25-14-21(22,23)17-5-3-2-4
    -6-17/h2-6,15-16,18-19,25
    -26H,7-14H2,1H3,(H2,24,27
    )/t15-,16+,18-,19-/m0/s1;
    DAHQXGAQQOLJFX-NBMJBFSESA-N    		 CC1CC(N=C(C1)N)CC2CNCC2OCCNCC(c3ccccc3)(
    F)F; C[C@H]1C[C@@H](C[C@@H]2CNC[C@@H]2OC
    CNCC(F)(F)c3ccccc3)N=C(N)C1; C[C@H]1C[C@
    H](N=C(C1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3c
    cccc3)(F)F; C[CH]1C[CH](C[CH]2CNC[CH]2OC
    CNCC(F)(F)c3ccccc3)N=C(N)C1; FC(F)(c1ccc
    cc1)CNCCOC2C(CNC2)CC3N=C(N)CC(C)C3    		 (4S,6S)-6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methyl-3,4,5,6-tetrahydropyridin-2-amine
    4771
    3XF
    ZINC000064746422    		 4 C20 H33 F2 N5 O InChI=1S/C20H33F2N5O/c1-1
    4-8-16(27-19(23)9-14)10-1
    5-11-25-12-17(15)28-7-6-2
    4-13-20(21,22)18-4-2-3-5-
    26-18/h8-9,15,17-18,24-26
    H,2-7,10-13H2,1H3,(H2,23,
    27)/t15-,17+,18+/m0/s1;
    PYDITBVREMCKIX-CGTJXYLNSA-N    		 Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCC([C@
    H]3CCCCN3)(F)F; Cc1cc(N)nc(C[CH]2CNC[CH]
    2OCCNCC(F)(F)[CH]3CCCCN3)c1; FC(F)(C1NCC
    CC1)CNCCOC3C(Cc2nc(N)cc(c2)C)CNC3; Cc1cc
    (nc(c1)N)CC2CNCC2OCCNCC(C3CCCCN3)(F)F; C
    c1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCC(F)(F)[C
    @H]3CCCCN3)c1    		 6-({(3S,4S)-4-[2-({2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}amino)ethoxy]pyrrolidin-3-yl}methyl)-4-methylpyridin-2-amine
    4772
    3XG
    CHEMBL3416562
    ZINC000002962002    		 1 C21 H25 N3 O3 S2 InChI=1S/C21H25N3O3S2/c1-
    2-27-17(25)14-28-21-22-18
    -15-8-3-4-9-16(15)29-19(1
    8)20(26)24(21)13-7-12-23-
    10-5-6-11-23/h3-4,8-9H,2,
    5-7,10-14H2,1H3;
    SKDRHRAYBYQVNU-UHFFFAOYSA-N    		 CCOC(=O)CSC1=Nc2c3ccccc3sc2C(=O)N1CCCN4C
    CCC4; O=C(OCC)CSC2=Nc1c4c(sc1C(=O)N2CCCN
    3CCCC3)cccc4; CCOC(=O)CSC1=Nc2c(sc3ccccc
    23)C(=O)N1CCCN4CCCC4    		 ethyl ({4-oxo-3-[3-(pyrrolidin-1-yl)propyl]-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetate
    4773
    3XH
    CHEMBL447627
    DB07069
    ZINC000006534965    		 2 C9 H9 N O4 InChI=1S/C9H9NO4/c11-7-3-
    1-2-6(4-7)9(14)10-5-8(12)
    13/h1-4,11H,5H2,(H,10,14)
    (H,12,13);
    XDOFWFNMYJRHEW-UHFFFAOYSA-N    		 O=C(c1cc(O)ccc1)NCC(=O)O; c1cc(cc(c1)O)C
    (=O)NCC(=O)O; OC(=O)CNC(=O)c1cccc(O)c1    		 3-Hydroxyhippuric acid;
    N-[(3-hydroxyphenyl)carbonyl]glycine
    4774
    3XI
    CHEMBL5179310    		 1 C26 H44 N4 O5 InChI=1S/C26H44N4O5/c1-16
    (2)13-21(25(34)28-20(15-3
    1)14-19-11-8-12-27-23(19)
    32)29-26(35)22(17(3)4)30-
    24(33)18-9-6-5-7-10-18/h1
    5-22H,5-14H2,1-4H3,(H,27,
    32)(H,28,34)(H,29,35)(H,3
    0,33)/t19-,20-,21-,22-/m0
    /s1;
    LOOFBLJETYWAIL-CMOCDZPBSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1
    =O)C=O)NC(=O)[C@H](C(C)C)NC(=O)C2CCCCC2;
    CC(C)C[CH](NC(=O)[CH](NC(=O)C1CCCCC1)C(
    C)C)C(=O)N[CH](C[CH]2CCCNC2=O)C=O; CC(C)
    C[C@H](NC(=O)[C@@H](NC(=O)C1CCCCC1)C(C)C
    )C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C=O; CC(C
    )CC(C(=O)NC(CC1CCCNC1=O)C=O)NC(=O)C(C(C)
    C)NC(=O)C2CCCCC2    		 N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]cyclohexanecarboxamide
    4775
    3XJ
    ZINC000230498890    		 1 C20 H20 Cl N O9 InChI=1S/C20H20ClNO9/c21-
    12-7-11(22-18(27)9-1-3-10
    (4-2-9)19(28)29)5-6-13(12
    )30-20-17(26)16(25)15(24)
    14(8-23)31-20/h1-7,14-17,
    20,23-26H,8H2,(H,22,27)(H
    ,28,29)/t14-,15-,16+,17+,
    20+/m1/s1;
    HIKPKPMJGGGESU-BAPGRXHISA-N    		 O=C(O)c1ccc(cc1)C(=O)Nc3ccc(OC2OC(C(O)C(
    O)C2O)CO)c(Cl)c3; c1cc(ccc1C(=O)Nc2ccc(c
    (c2)Cl)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](
    O3)CO)O)O)O)C(=O)O; OC[C@H]1O[C@H](Oc2cc
    c(NC(=O)c3ccc(cc3)C(O)=O)cc2Cl)[C@@H](O)
    [C@@H](O)[C@@H]1O; c1cc(ccc1C(=O)Nc2ccc(
    c(c2)Cl)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O; O
    C[CH]1O[CH](Oc2ccc(NC(=O)c3ccc(cc3)C(O)=
    O)cc2Cl)[CH](O)[CH](O)[CH]1O    		 4-{[3-chloro-4-(alpha-D-mannopyranosyloxy)phenyl]carbamoyl}benzoic acid
    4776
    3XK
    CHEMBL3582190
    ZINC000205417104    		 1 C19 H13 N5 O InChI=1S/C19H13N5O/c1-11(
    25)23-14-4-2-3-12(5-14)13
    -6-17-16-7-15(8-20)21-10-
    18(16)24-19(17)22-9-13/h2
    -7,9-10H,1H3,(H,22,24)(H,
    23,25);
    QBZYUGXSSSASTB-UHFFFAOYSA-N    		 CC(=O)Nc1cccc(c1)c2cc3c4cc(ncc4[nH]c3nc2
    )C#N; O=C(Nc4cccc(c2cc3c1c(cnc(C#N)c1)nc
    3nc2)c4)C; CC(=O)Nc1cccc(c1)c2cnc3[nH]c4
    cnc(cc4c3c2)C#N    		 N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide
    4777
    3XL
    CHEMBL3582189
    ZINC000139458723    		 1 C17 H10 N4 O InChI=1S/C17H10N4O/c18-7-
    11-6-13-14-5-10(12-3-1-2-
    4-16(12)22)8-20-17(14)21-
    15(13)9-19-11/h1-6,8-9,22
    H,(H,20,21);
    NMTUQTHXOJLRMZ-UHFFFAOYSA-N    		 c1ccc(c(c1)c2cc3c4cc(ncc4[nH]c3nc2)C#N)O
    ; Oc1ccccc1c2cnc3[nH]c4cnc(cc4c3c2)C#N;
    N#Cc4ncc2c(c1cc(cnc1n2)c3ccccc3O)c4    		 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
    4778
    3XM
    ZINC000230506629    		 1 C17 H19 N O4 InChI=1S/C17H19NO4/c1-2-3
    -4-5-14(20)15-16(21)13(10
    -18-17(15)22)11-6-8-12(19
    )9-7-11/h6-10,19H,2-5H2,1
    H3,(H2,18,21,22);
    NUFZHWWYFUWCIM-UHFFFAOYSA-N    		 CCCCCC(=O)C1=C(C(=CNC1=O)c2ccc(cc2)O)O;
    CCCCCC(=O)C1=C(O)C(=CNC1=O)c2ccc(O)cc2;
    O=C(C1=C(O)C(=CNC1=O)c2ccc(O)cc2)CCCCC    		 3-hexanoyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2(1H)-one
    4779
    3XN
    ZINC000198707126    		 1 C20 H20 N2 O8 InChI=1S/C20H20N2O8/c23-1
    0-16-17(24)18(25)19(26)20
    (30-16)29-14-4-1-12(2-5-1
    4)21-8-7-11-9-13(22(27)28
    )3-6-15(11)21/h1-9,16-20,
    23-26H,10H2/t16-,17-,18+,
    19+,20+/m1/s1;
    CPRVANUZGRDTIH-SLHNCBLASA-N    		 c1cc(ccc1n2ccc3c2ccc(c3)[N+](=O)[O-])OC4
    C(C(C(C(O4)CO)O)O)O; c1cc(ccc1n2ccc3c2cc
    c(c3)[N+](=O)[O-])O[C@@H]4[C@H]([C@H]([C
    @@H]([C@H](O4)CO)O)O)O; OC[CH]1O[CH](Oc2
    ccc(cc2)n3ccc4cc(ccc34)[N+]([O-])=O)[CH]
    (O)[CH](O)[CH]1O; OC[C@H]1O[C@H](Oc2ccc(
    cc2)n3ccc4cc(ccc34)[N+]([O-])=O)[C@@H](O
    )[C@@H](O)[C@@H]1O; [O-][N+](=O)c1cc2c(c
    c1)n(cc2)c4ccc(OC3OC(C(O)C(O)C3O)CO)cc4    		 4-(5-nitro-1H-indol-1-yl)phenyl alpha-D-mannopyranoside
    4780
    3XO
    CHEMBL2177628
    ZINC000103074417    		 3 C21 H26 Cl N3 O8 InChI=1S/C21H26ClN3O8/c1-
    24-4-6-25(7-5-24)15-14(17
    (28)18(15)29)23-10-2-3-12
    (11(22)8-10)32-21-20(31)1
    9(30)16(27)13(9-26)33-21/
    h2-3,8,13,16,19-21,23,26-
    27,30-31H,4-7,9H2,1H3/t13
    -,16-,19+,20+,21+/m1/s1;
    OVFSRWMGARZIAS-YVNBQAQUSA-N    		 CN1CCN(CC1)C2=C(C(=O)C2=O)Nc3ccc(c(c3)Cl
    )OC4C(C(C(C(O4)CO)O)O)O; O=C2C(N1CCN(C)C
    C1)=C(C2=O)Nc4ccc(OC3OC(C(O)C(O)C3O)CO)c
    (Cl)c4; CN1CCN(CC1)C2=C(Nc3ccc(O[C@H]4O[
    C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(Cl)c
    3)C(=O)C2=O; CN1CCN(CC1)C2=C(C(=O)C2=O)N
    c3ccc(c(c3)Cl)O[C@@H]4[C@H]([C@H]([C@@H]
    ([C@H](O4)CO)O)O)O; CN1CCN(CC1)C2=C(Nc3c
    cc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)c
    (Cl)c3)C(=O)C2=O    		 2-chloro-4-{[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}phenyl alpha-D-mannopyranoside
    4781
    3XQ
    ZINC000032839026    		 11 C21 H42 O4 InChI=1S/C21H42O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-21(24)25-19-20
    (23)18-22/h20,22-23H,2-19
    H2,1H3/t20-/m0/s1;
    VBICKXHEKHSIBG-FQEVSTJZSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO; CCC
    CCCCCCCCCCCCCCC(=O)OC[C@H](CO)O; CCCCCCC
    CCCCCCCCCCC(=O)OC[CH](O)CO; CCCCCCCCCCCC
    CCCCCC(=O)OCC(CO)O; O=C(OCC(O)CO)CCCCCCC
    CCCCCCCCCC    		 (2S)-2,3-dihydroxypropyl octadecanoate
    4782
    3XR    		 2 C8 H15 N2 O5 InChI=1S/C8H14N2O5/c1-3(1
    1)10-7-6(13)5(12)4(2-9-7)
    8(14)15/h4-7,9,12-13H,2H2
    ,1H3,(H,10,11)(H,14,15)/p
    +1/t4-,5-,6-,7+/m0/s1;
    DQTKLICLJUKNCG-ZTYPAOSTSA-O    		 CC(=O)N[C@H]1[NH2+]C[C@@H]([C@H](O)[C@@H
    ]1O)C(O)=O; CC(=O)N[C@@H]1[C@H]([C@H]([C
    @H](C[NH2+]1)C(=O)O)O)O; CC(=O)N[CH]1[NH
    2+]C[CH]([CH](O)[CH]1O)C(O)=O; CC(=O)NC1
    C(C(C(C[NH2+]1)C(=O)O)O)O; O=C(NC1[NH2+]
    CC(C(=O)O)C(O)C1O)C    		 (2S,3R,4S,5S)-2-(acetylamino)-5-carboxy-3,4-dihydroxypiperidinium
    4783
    3XS
    ZINC000098208473    		 1 C18 H15 N3 O3 S InChI=1S/C18H15N3O3S/c1-2
    4-14-7-4-6-12(9-14)16-11-
    25-18(20-16)21-19-10-13-5
    -2-3-8-15(13)17(22)23/h2-
    11H,1H3,(H,20,21)(H,22,23
    )/b19-10+;
    CRNTYYFZANKWHU-VXLYETTFSA-N    		 O=C(O)c3c(/C=N/Nc1nc(cs1)c2cccc(OC)c2)cc
    cc3; COc1cccc(c1)c2csc(n2)N/N=C/c3ccccc3
    C(=O)O; COc1cccc(c1)c2csc(NN=Cc3ccccc3C(
    O)=O)n2; COc1cccc(c1)c2csc(N\N=C\c3ccccc
    3C(O)=O)n2; COc1cccc(c1)c2csc(n2)NN=Cc3c
    cccc3C(=O)O    		 2-[(E)-{2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid
    4784
    3XT    		 1 C16 H21 F N4 O2 InChI=1S/C16H21FN4O2/c17-
    12-10-11(4-5-13(12)19)14(
    22)21-16(6-2-1-3-7-16)15(
    23)20-9-8-18/h4-5,8,10,18
    H,1-3,6-7,9,19H2,(H,20,23
    )(H,21,22)/b18-8-;
    ULJOBOHEOALILQ-LSCVHKIXSA-N    		 c1cc(c(cc1C(=O)NC2(CCCCC2)C(=O)NCC=N)F)N
    ; [H]/N=C\CNC(=O)C1(CCCCC1)NC(=O)c2ccc(c
    (c2)F)N; O=C(NC1(C(=O)NCC=[N@H])CCCCC1)c
    2ccc(N)c(F)c2; Nc1ccc(cc1F)C(=O)NC2(CCCC
    C2)C(=O)NCC=N    		 4-amino-3-fluoro-N-(1-{[(2Z)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide
    4785
    3XU
    ZINC000221089697    		 1 C47 H94 N2 O6 P InChI=1S/C47H93N2O6P/c1-6
    -8-10-12-14-16-18-20-21-2
    2-23-24-25-26-27-29-31-33
    -35-37-39-41-47(51)48-45(
    44-55-56(52,53)54-43-42-4
    9(3,4)5)46(50)40-38-36-34
    -32-30-28-19-17-15-13-11-
    9-7-2/h20-21,38,40,45-46,
    50H,6-19,22-37,39,41-44H2
    ,1-5H3,(H-,48,51,52,53)/p
    +1/b21-20-,40-38-/t45-,46
    -/m0/s1;
    WKZHECFHXLTOLJ-SSBLBVCXSA-O    		 CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)
    (C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O; C
    CCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(=O)O
    CC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCC
    CCCC; CCCCCCCCCCCCC/C=C\[C@@H]([C@H](COP
    (=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC
    C/C=C\CCCCCCCC)O; CCCCCCCCCCCCC\C=C/[C@H
    ](O)[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)NC(
    =O)CCCCCCCCCCCCC\C=C/CCCCCCCC; O=P(OCC(N
    C(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)C(O)\C=C
    /CCCCCCCCCCCCC)(OCC[N+](C)(C)C)O    		 (4S,7S,23Z)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphadotriacont- 23-en-1-aminium 4-oxide;
    N_nervonoyl_D_erythro_sphingosylphosphorylcholine
    4786
    3XV
    CHEMBL4060831
    ZINC000220110600    		 3 C20 H25 N5 O3 InChI=1S/C20H25N5O3/c26-1
    7(10-25-6-5-14-3-1-2-4-15
    (14)9-25)8-21-20(27)18-7-
    19(23-13-22-18)24-16-11-2
    8-12-16/h1-4,7,13,16-17,2
    6H,5-6,8-12H2,(H,21,27)(H
    ,22,23,24)/t17-/m0/s1;
    ZKXZLIFRWWKZRY-KRWDZBQOSA-N    		 c1ccc2c(c1)CCN(C2)C[C@H](CNC(=O)c3cc(ncn
    3)NC4COC4)O; O[CH](CNC(=O)c1cc(NC2COC2)n
    cn1)CN3CCc4ccccc4C3; O=C(NCC(O)CN2Cc1ccc
    cc1CC2)c4ncnc(NC3COC3)c4; c1ccc2c(c1)CCN
    (C2)CC(CNC(=O)c3cc(ncn3)NC4COC4)O; O[C@@
    H](CNC(=O)c1cc(NC2COC2)ncn1)CN3CCc4ccccc
    4C3    		 N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
    4787
    3XW
    CHEMBL3780822
    ZINC000231128670    		 1 C28 H27 F3 N8 S InChI=1S/C28H27F3N8S/c1-1
    7-19(2-3-25-23(17)8-21(11
    -32)39(25)14-18-12-35-36-
    13-18)15-38-6-4-20(5-7-38
    )37-26-24-9-22(10-28(29,3
    0)31)40-27(24)34-16-33-26
    /h2-3,8-9,12-13,16,20H,4-
    7,10,14-15H2,1H3,(H,35,36
    )(H,33,34,37);
    DETOMBLLEOZTMZ-UHFFFAOYSA-N    		 Cc1c(ccc2c1cc(n2Cc3c[nH]nc3)C#N)CN4CCC(C
    C4)Nc5c6cc(sc6ncn5)CC(F)(F)F; Cc1c(CN2CC
    C(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(Cc
    6c[nH]nc6)c(cc15)C#N; N#Cc2n(c1ccc(c(c1c
    2)C)CN5CCC(Nc3ncnc4sc(cc34)CC(F)(F)F)CC5
    )Cc6cnnc6    		 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile;
    MI-503
    4788
    3XX    		 1 C7 H8 O3 InChI=1S/C7H8O3/c1-3-5-7(
    9)6(8)4(2)10-5/h3,8H,1-2H
    3/b5-3+;
    CWXWDRXNERDGHE-HWKANZROSA-N    		 CC=C1C(=O)C(=C(O1)C)O; C/C=C/1\C(=O)C(=C
    (O1)C)O; C\C=C/1OC(=C(O)C/1=O)C; CC=C1OC
    (=C(O)C1=O)C; O=C1C(\OC(=C1O)C)=C/C    		 (2E)-2-ethylidene-4-hydroxy-5-methylfuran-3(2H)-one
    4789
    3XY
    CHEMBL3780497
    ZINC000220641923    		 1 C23 H21 F3 N6 S InChI=1S/C23H21F3N6S/c24-
    23(25,26)10-18-9-19-21(28
    -13-29-22(19)33-18)31-16-
    3-5-32(6-4-16)12-14-1-2-2
    0-15(7-14)8-17(11-27)30-2
    0/h1-2,7-9,13,16,30H,3-6,
    10,12H2,(H,28,29,31);
    PSOJDGBGVBEYJX-UHFFFAOYSA-N    		 FC(F)(F)Cc1sc2ncnc(NC3CCN(CC3)Cc4ccc5[nH
    ]c(cc5c4)C#N)c2c1; N#Cc2nc1ccc(cc1c2)CN5
    CCC(Nc3ncnc4sc(cc34)CC(F)(F)F)CC5; c1cc2
    c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)
    F)cc([nH]2)C#N    		 5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile;
    MI-136
    4790
    3XZ
    ZINC000263620902    		 2 C20 H25 N10 O8 P InChI=1S/C20H25N10O8P/c21
    -17-15-19(25-5-23-17)29(7
    -27-15)13-1-9(31)11(37-13
    )3-35-39(33,34)36-4-12-10
    (32)2-14(38-12)30-8-28-16
    -18(22)24-6-26-20(16)30/h
    5-14,31-32H,1-4H2,(H,33,3
    4)(H2,21,23,25)(H2,22,24,
    26)/t9-,10-,11+,12+,13+,1
    4+/m0/s1;
    PPQXTUORNPDZDR-PRSXHHODSA-N    		 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](
    O)(=O)OC[CH]4O[CH](C[CH]4O)n5cnc6c(N)ncn
    c56)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(
    =O)(O)OCC4C(CC(O4)n5cnc6c5ncnc6N)O)O)N;
    O=P(OCC3OC(n1c2ncnc(N)c2nc1)CC3O)(O)OCC6
    OC(n5cnc4c(ncnc45)N)CC6O; c1nc(c2c(n1)n(
    cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OC[
    C@@H]4[C@H](C[C@@H](O4)n5cnc6c5ncnc6N)O)
    O)N; Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@
    H](CO[P](O)(=O)OC[C@H]4O[C@H](C[C@@H]4O)
    n5cnc6c(N)ncnc56)O3    		 bis{[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]methyl} hydrogen phosphate
    4791
    3Y0
    ZINC000263621142    		 1 C28 H49 N5 O13 P2 S InChI=1S/C28H49N5O13P2S/c
    1-2-3-4-5-6-7-8-9-10-11-1
    2-13-41-24-22(35)19(45-28
    (24)49)15-43-48(39,40)46-
    47(37,38)42-14-18-21(34)2
    3(36)27(44-18)33-17-32-20
    -25(29)30-16-31-26(20)33/
    h16-19,21-24,27-28,34-36,
    49H,2-15H2,1H3,(H,37,38)(
    H,39,40)(H2,29,30,31)/t18
    -,19-,21-,22-,23-,24-,27-
    ,28-/m1/s1;
    VSVPTUFDWKYDGH-VBLNILRESA-N    		 O=P(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)(O)O
    P(=O)(O)OCC4OC(S)C(OCCCCCCCCCCCCC)C4O; C
    CCCCCCCCCCCCO[CH]1[CH](S)O[CH](CO[P](O)(
    =O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O
    )n3cnc4c(N)ncnc34)[CH]1O; CCCCCCCCCCCCCO
    [C@@H]1[C@@H]([C@H](O[C@@H]1S)COP(=O)(O)
    OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)
    n3cnc4c3ncnc4N)O)O)O; CCCCCCCCCCCCCO[C@H
    ]1[C@@H](S)O[C@H](CO[P](O)(=O)O[P](O)(=O
    )OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c
    (N)ncnc34)[C@H]1O; CCCCCCCCCCCCCOC1C(C(O
    C1S)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cn
    c4c3ncnc4N)O)O)O    		 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4R,5R)-3-oxidanyl-5-sulfanyl-4-tridecoxy-oxolan-2-yl]methyl hydrogen phosphate
    4792
    3Y1
    CHEMBL3605410
    ZINC000263620675    		 1 C16 H19 Br N4 O2 InChI=1S/C16H19BrN4O2/c17
    -11-4-5-12(13(19)10-11)14
    (22)21-16(6-2-1-3-7-16)15
    (23)20-9-8-18/h4-5,10H,1-
    3,6-7,9,19H2,(H,20,23)(H,
    21,22);
    KVQZUZVIKTWMTQ-UHFFFAOYSA-N    		 c1cc(c(cc1Br)N)C(=O)NC2(CCCCC2)C(=O)NCC#
    N; Nc1cc(Br)ccc1C(=O)NC2(CCCCC2)C(=O)NCC
    #N; O=C(NC1(C(=O)NCC#N)CCCCC1)c2ccc(Br)c
    c2N    		 2-amino-4-bromo-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}benzamide
    4793
    3Y2    		 1 C16 H21 Cl N4 O2 InChI=1S/C16H21ClN4O2/c17
    -11-4-5-12(13(19)10-11)14
    (22)21-16(6-2-1-3-7-16)15
    (23)20-9-8-18/h4-5,8,10,1
    8H,1-3,6-7,9,19H2,(H,20,2
    3)(H,21,22)/b18-8+;
    PCXBCOKRJKMVFF-QGMBQPNBSA-N    		 c1cc(c(cc1Cl)N)C(=O)NC2(CCCCC2)C(=O)NCC=
    N; Nc1cc(Cl)ccc1C(=O)NC2(CCCCC2)C(=O)NCC
    =N; O=C(NC1(C(=O)NCC=[N@H])CCCCC1)c2ccc(
    Cl)cc2N; [H]/N=C/CNC(=O)C1(CCCCC1)NC(=O)
    c2ccc(cc2N)Cl    		 2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide
    4794
    3Y3
    CHEMBL3398635
    ZINC000115466654    		 1 C27 H26 Cl2 N8 O InChI=1S/C27H26Cl2N8O/c28
    -19-8-6-17(13-30)18(11-19
    )14-32-27(38)33-22(10-15-
    4-2-1-3-5-15)26-34-23(24(
    29)35-26)16-7-9-20-21(12-
    16)36-37-25(20)31/h1-9,11
    -12,22H,10,13-14,30H2,(H,
    34,35)(H3,31,36,37)(H2,32
    ,33,38)/t22-/m0/s1;
    PKKLAAQPYSEUAW-QFIPXVFZSA-N    		 c1ccc(cc1)C[C@@H](c2[nH]c(c(n2)c3ccc4c(c
    3)[nH]nc4N)Cl)NC(=O)NCc5cc(ccc5CN)Cl; NC
    c1ccc(Cl)cc1CNC(=O)N[CH](Cc2ccccc2)c3[nH
    ]c(Cl)c(n3)c4ccc5c(N)n[nH]c5c4; Clc1cc(c
    (cc1)CN)CNC(=O)NC(c4nc(c2ccc3c(c2)nnc3N)
    c(Cl)n4)Cc5ccccc5; NCc1ccc(Cl)cc1CNC(=O)
    N[C@@H](Cc2ccccc2)c3[nH]c(Cl)c(n3)c4ccc5
    c(N)n[nH]c5c4; c1ccc(cc1)CC(c2[nH]c(c(n2
    )c3ccc4c(c3)[nH]nc4N)Cl)NC(=O)NCc5cc(ccc
    5CN)Cl    		 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea
    4795
    3Y4
    CHEMBL3398640
    ZINC000117532729    		 1 C29 H26 Cl2 N8 O3 InChI=1S/C29H26Cl2N8O3/c1
    -42-29(41)33-22-11-7-19(8
    -12-22)26-27(31)36-28(35-
    26)23(15-18-5-3-2-4-6-18)
    34-25(40)14-9-20-16-21(30
    )10-13-24(20)39-17-32-37-
    38-39/h2-8,10-13,16-17,23
    H,9,14-15H2,1H3,(H,33,41)
    (H,34,40)(H,35,36)/t23-/m
    0/s1;
    QPRIEKZFCOMXST-QHCPKHFHSA-N    		 O=C(OC)Nc1ccc(cc1)c2c(Cl)nc(n2)C(NC(=O)C
    Cc3cc(Cl)ccc3n4nnnc4)Cc5ccccc5; COC(=O)N
    c1ccc(cc1)c2c(nc([nH]2)[C@H](Cc3ccccc3)N
    C(=O)CCc4cc(ccc4n5cnnn5)Cl)Cl; COC(=O)Nc
    1ccc(cc1)c2[nH]c(nc2Cl)[CH](Cc3ccccc3)NC
    (=O)CCc4cc(Cl)ccc4n5cnnn5; COC(=O)Nc1ccc
    (cc1)c2c(nc([nH]2)C(Cc3ccccc3)NC(=O)CCc4
    cc(ccc4n5cnnn5)Cl)Cl; COC(=O)Nc1ccc(cc1)
    c2[nH]c(nc2Cl)[C@H](Cc3ccccc3)NC(=O)CCc4
    cc(Cl)ccc4n5cnnn5    		 methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate
    4796
    3Y5
    CHEMBL3398636
    ZINC000115468277    		 1 C27 H23 Cl2 N11 O InChI=1S/C27H23Cl2N11O/c2
    8-18-7-9-22(40-14-32-38-3
    9-40)17(11-18)13-31-27(41
    )33-21(10-15-4-2-1-3-5-15
    )26-34-23(24(29)35-26)16-
    6-8-19-20(12-16)36-37-25(
    19)30/h1-9,11-12,14,21H,1
    0,13H2,(H,34,35)(H3,30,36
    ,37)(H2,31,33,41)/t21-/m0
    /s1;
    LCVIWSIVTGTOCS-NRFANRHFSA-N    		 Nc1n[nH]c2cc(ccc12)c3nc([nH]c3Cl)[C@H](C
    c4ccccc4)NC(=O)NCc5cc(Cl)ccc5n6cnnn6; c1
    ccc(cc1)CC(c2[nH]c(c(n2)c3ccc4c(c3)[nH]n
    c4N)Cl)NC(=O)NCc5cc(ccc5n6cnnn6)Cl; Clc2
    cc(c(n1nnnc1)cc2)CNC(=O)NC(c5nc(c3ccc4c(
    c3)nnc4N)c(Cl)n5)Cc6ccccc6; c1ccc(cc1)C[
    C@@H](c2[nH]c(c(n2)c3ccc4c(c3)[nH]nc4N)C
    l)NC(=O)NCc5cc(ccc5n6cnnn6)Cl; Nc1n[nH]c
    2cc(ccc12)c3nc([nH]c3Cl)[CH](Cc4ccccc4)N
    C(=O)NCc5cc(Cl)ccc5n6cnnn6    		 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea
    4797
    3Y6
    ZINC000263620239    		 1 C24 H25 B N4 O9 InChI=1S/C24H25BN4O9/c1-2
    -28-10-11-29(22(33)21(28)
    32)24(36)27-19(15-6-8-17(
    30)9-7-15)20(31)26-18(25(
    37)38)13-14-4-3-5-16(12-1
    4)23(34)35/h3-12,18-19,30
    ,37-38H,2,13H2,1H3,(H,26,
    31)(H,27,36)(H,34,35)/t18
    -,19+/m0/s1;
    ALFFAZKBOABSLT-RBUKOAKNSA-N    		 CCN1C=CN(C(=O)N[CH](C(=O)N[CH](Cc2cccc(c
    2)C(O)=O)B(O)O)c3ccc(O)cc3)C(=O)C1=O; CC
    N1C=CN(C(=O)N[C@@H](C(=O)N[C@@H](Cc2cccc
    (c2)C(O)=O)B(O)O)c3ccc(O)cc3)C(=O)C1=O;
    O=C3C(=O)N(C=CN3C(=O)NC(c1ccc(O)cc1)C(=O
    )NC(B(O)O)Cc2cccc(C(=O)O)c2)CC; B([C@H](
    Cc1cccc(c1)C(=O)O)NC(=O)[C@@H](c2ccc(cc2
    )O)NC(=O)N3C=CN(C(=O)C3=O)CC)(O)O; B(C(C
    c1cccc(c1)C(=O)O)NC(=O)C(c2ccc(cc2)O)NC(
    =O)N3C=CN(C(=O)C3=O)CC)(O)O    		 3-[(2R)-2-(dihydroxyboranyl)-2-{[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}ethyl]benzoic acid
    4798
    3Y7
    CHEMBL1470357
    ZINC000000816582    		 2 C10 H12 N4 O2 InChI=1S/C10H12N4O2/c11-7
    -1-2-8(10-9(7)12-16-13-10
    )14-3-5-15-6-4-14/h1-2H,3
    -6,11H2;
    LWCSTSZSZFUHAT-UHFFFAOYSA-N    		 c1cc(c2c(c1N)non2)N3CCOCC3; Nc1ccc(N2CCO
    CC2)c3nonc13; n1onc2c(ccc(c12)N)N3CCOCC3    		 7-(morpholin-4-yl)-2,1,3-benzoxadiazol-4-amine
    4799
    3Y8    		 1 C45 H60 N4 O16 InChI=1S/C45H60N4O16/c1-2
    1-38-24(9-12-32(54)55)43(
    4,20-37(64)65)45(6,49-38)
    40-26(16-35(60)61)41(2,14
    -13-33(56)57)29(47-40)17-
    27-22(7-10-30(50)51)25(15
    -34(58)59)44(5,48-27)18-2
    8-23(8-11-31(52)53)42(3,1
    9-36(62)63)39(21)46-28/h1
    3-14,23-24,26,29,39-40,47
    ,49H,7-12,15-20H2,1-6H3,(
    H,50,51)(H,52,53)(H,54,55
    )(H,56,57)(H,58,59)(H,60,
    61)(H,62,63)(H,64,65)/b14
    -13+,38-21-/t23-,24-,26+,
    29+,39-,40-,41-,42+,43+,4
    4+,45+/m1/s1;
    DZSBRGWVIYKASI-BKOIVCMISA-N    		 CC1=C2[C@H]([C@]([C@@](N2)([C@H]3[C@@H](
    [C@@]([C@@H](N3)CC4=N[C@@](CC5=NC1[C@@](
    C5CCC(=O)O)(C)CC(=O)O)(C(=C4CCC(=O)O)CC(
    =O)O)C)(C)C=CC(=O)O)CC(=O)O)C)(C)CC(=O)O
    )CCC(=O)O; CC1=C2N[C](C)([CH]3N[CH](CC4=
    N[C](C)(CC5=N[CH]1[C](C)(CC(O)=O)[CH]5CC
    C(O)=O)C(=C4CCC(O)=O)CC(O)=O)[C](C)(C=CC
    (O)=O)[CH]3CC(O)=O)[C](C)(CC(O)=O)[CH]2C
    CC(O)=O; CC1=C2C(C(C(N2)(C3C(C(C(N3)CC4=
    NC(CC5=NC1C(C5CCC(=O)O)(C)CC(=O)O)(C(=C4
    CCC(=O)O)CC(=O)O)C)(C)C=CC(=O)O)CC(=O)O)
    C)(C)CC(=O)O)CCC(=O)O; C\C1=C/2N[C@@](C)
    ([C@@H]3N[C@@H](CC4=N[C@@](C)(CC5=N[C@H]
    1[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)C(=C4C
    CC(O)=O)CC(O)=O)[C@](C)(/C=C/C(O)=O)[C@H
    ]3CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]/2CCC(O
    )=O
    4800
    3Y9
    CHEMBL365307
    ZINC000028460930    		 1 C22 H25 N5 O6 InChI=1S/C22H25N5O6/c23-2
    2-26-18-15(20(31)27-22)11
    -14(24-18)4-2-1-3-12-5-7-
    13(8-6-12)19(30)25-16(21(
    32)33)9-10-17(28)29/h5-8,
    11,16H,1-4,9-10H2,(H,25,3
    0)(H,28,29)(H,32,33)(H4,2
    3,24,26,27,31)/t16-/m0/s1;
    CEPQCJFDTGQKDN-INIZCTEOSA-N    		 NC1=Nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[CH](CC
    C(O)=O)C(O)=O)cc2C(=O)N1; NC1=Nc2[nH]c(C
    CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=
    O)cc2C(=O)N1; c1cc(ccc1CCCCc2cc3c([nH]2)
    N=C(NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O; O=C
    (O)C(NC(=O)c1ccc(cc1)CCCCc3cc2c(N=C(N)NC
    2=O)n3)CCC(=O)O; c1cc(ccc1CCCCc2cc3c([nH
    ]2)N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=
    O)O    		 N-{4-[4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl}-L-glutamic 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)(download the PDF file).
  • 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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